2015-05-01 11:56  mkrack

	* [r15283] cp2k_info.F: Subrelease 2.6.1

2015-03-27 18:46  agloess

	* [r15199] hfx_derivatives.F, hfx_energy_potential.F: BugFix: Add
	  missing OMP private variable (backport).

2015-03-27 17:09  sandermatt

	* [r15198] rt_matrix_exp.F: emd: backporting a bugfix to arnoldi

2015-03-19 15:03  vondele

	* [r15177] mpiwrap/message__nametype1__passing.template,
	  mpiwrap/message_c_passing.f90, mpiwrap/message_d_passing.f90,
	  mpiwrap/message_i_passing.f90, mpiwrap/message_l_passing.f90,
	  mpiwrap/message_r_passing.f90, mpiwrap/message_z_passing.f90: bug
	  fix calling mpi routines in interfaces (backport)

2015-01-08 08:55  vondele

	* [r14898] common/timings.F, dbcsr/block/dbcsr_work_operations.F,
	  iterate_matrix.F: backport bugfixes to 2.6 branch (r14897,
	  r14887, r14888)

2014-12-22 06:41  mkrack

	* [r14881] cp2k_info.F: Store the revision number of the release
	  branch

2014-12-22 00:44  mkrack

	* [r14880] Creating CP2K release branch 2.6

2014-12-19 18:17  oschuett

	* [r14872] input_cp2k_dft.F: Input Description Change

2014-12-19 14:56  vondele

	* [r14868] dm_ls_scf.F: small cleanup (Hossein)

2014-12-19 09:30  dorotheagolze

	* [r14864] input_constants.F, input_cp2k_dft.F,
	  lri_environment_methods.F, lri_environment_types.F,
	  lri_optimize_ri_basis.F, lri_optimize_ri_basis_types.F: more
	  options for lri basis set fitting

2014-12-19 07:56  fschiff

	* [r14863] preconditioner_solvers.F: more conservative filtering
	  for inverse update

2014-12-18 13:30  marci73

	* [r14862] qs_diis.F, qs_ks_apply_restraints.F, qs_ks_methods.F,
	  qs_mo_types.F, qs_scf_diagonalization.F, qs_scf_loop_utils.F,
	  xas_env_types.F, xas_tp_scf.F: electron entropic energy moved out
	  from qs_ks_methods

2014-12-18 09:00  sandermatt

	* [r14861] rtp_admm_methods.F: rtp: removing two functions that are
	  no longer called

2014-12-17 11:31  fschiff

	* [r14857] efield_utils.F, qs_ks_methods.F: bug fix for efield
	  forces (Matt Watkins)

2014-12-17 09:57  fschiff

	* [r14856] dbcsr/arnoldi/dbcsr_arnoldi_data_methods.F,
	  dbcsr/arnoldi/dbcsr_arnoldi_methods_low__nametype1_.template,
	  dbcsr/arnoldi/dbcsr_arnoldi_methods_low_c.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_methods_low_d.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_methods_low_s.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_methods_low_z.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_types.F, preconditioner_makes.F: bug
	  fix for max_val generalized arnoldi

2014-12-16 10:01  oschuett

	* [r14854] qs_ks_types.F: Remove transitional flag dealloc from
	  qs_ks_did_change()

2014-12-16 09:43  delben

	* [r14853] mp2_cphf.F, qs_force.F: Remove s_mstruct_changed issue
	  in qs_force.F when calculating RI-MP2 gradients.
	  Added a warning to avoid the usage of SCREEN_ON_INITIAL_P in
	  RI-MP2 gradients calculation.

2014-12-15 16:51  ibethune

	* [r14852] pw/realspace_grid_types.F: Workaround for intel compiler
	  to reduce Openmp stack usage (Fiona Reid)

2014-12-15 13:38  ibethune

	* [r14850] acc/acc_hostmem__nametype1_.template,
	  acc/acc_hostmem_c.f90, acc/acc_hostmem_d.f90,
	  acc/acc_hostmem_i.f90, acc/acc_hostmem_l.f90,
	  acc/acc_hostmem_r.f90, acc/acc_hostmem_z.f90, admm_methods.F,
	  almo_scf_diis_types.F, aobasis/ai_overlap_ppl.F,
	  aobasis/ai_verfc.F, aobasis/ao_util.F, aobasis/basis_set_types.F,
	  colvar_methods.F, common/bessel_lib.F,
	  common/cp_array__nametype1__utils.template,
	  common/cp_array_i_utils.F, common/cp_array_logical_utils.F,
	  common/cp_array_r_utils.F,
	  common/cp_linked_list__nametype1_.template,
	  common/dict__keytype___valuetype_.template,
	  common/dict_i4tuple_callstat.F, common/dict_str_i4.F,
	  common/erf_fn.F, common/list__valuetype_.template,
	  common/list_callstackentry.F, common/list_routinereport.F,
	  common/list_routinestat.F, common/list_timerenv.F,
	  common/mathlib.F, common/spherical_harmonics.F,
	  common/xml_parser.F,
	  dbcsr/arnoldi/dbcsr_arnoldi_data_manipulation__nametype1_.template,
	  dbcsr/arnoldi/dbcsr_arnoldi_data_manipulation_c.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_data_manipulation_d.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_data_manipulation_s.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_data_manipulation_z.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_data_selection__nametype1_.template,
	  dbcsr/arnoldi/dbcsr_arnoldi_data_selection_c.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_data_selection_d.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_data_selection_s.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_data_selection_z.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_methods_low__nametype1_.template,
	  dbcsr/arnoldi/dbcsr_arnoldi_methods_low_c.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_methods_low_d.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_methods_low_s.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_methods_low_z.f90,
	  dbcsr/base/dbcsr_config.F, dbcsr/base/dbcsr_methods.F,
	  dbcsr/base/dbcsr_toollib.F,
	  dbcsr/data/dbcsr_ptr_util__nametype1_.template,
	  dbcsr/data/dbcsr_ptr_util_c.f90, dbcsr/data/dbcsr_ptr_util_d.f90,
	  dbcsr/data/dbcsr_ptr_util_i.f90, dbcsr/data/dbcsr_ptr_util_l.f90,
	  dbcsr/data/dbcsr_ptr_util_s.f90, dbcsr/data/dbcsr_ptr_util_z.f90,
	  dbcsr/dbcsr_performance_multiply.F, dbcsr/dbcsr_test_methods.F,
	  dbcsr/dist/dbcsr_dist_operations.F, dbcsr/mm/dbcsr_mm_cannon.F,
	  dbcsr/ops/dbcsr_operations.F,
	  dbcsr/vec/dbcsr_vector_operations_low__nametype1_.template,
	  dbcsr/vec/dbcsr_vector_operations_low_c.f90,
	  dbcsr/vec/dbcsr_vector_operations_low_d.f90,
	  dbcsr/vec/dbcsr_vector_operations_low_s.f90,
	  dbcsr/vec/dbcsr_vector_operations_low_z.f90,
	  domain_submatrix_methods.F, f77_interface.F,
	  fm/cp_linked_list_fm.F, hfx_communication.F, hfx_derivatives.F,
	  hfx_energy_potential.F, hfx_helpers.F,
	  hfx_load_balance_methods.F, hfx_screening_methods.F, hfx_types.F,
	  input/cp_linked_list_char.F, input/cp_linked_list_int.F,
	  input/cp_linked_list_logical.F, input/cp_linked_list_real.F,
	  input/cp_linked_list_val.F, k290.F, ma/ma_process_mapping.F,
	  manybody_siepmann.F, manybody_tersoff.F, molsym.F,
	  motion/md_environment_types.F, mscfg_methods.F,
	  pair_potential_coulomb.F, pair_potential_util.F, pilaenv_hack.F,
	  pme_tools.F, preconditioner_types.F, pw/cp_linked_list_3d_r.F,
	  pw/cp_linked_list_pw.F, pw/cp_linked_list_rs.F, pw/cube_utils.F,
	  pw/fft/fft_lib.F, pw/ps_wavelet_base.F, pw/pw_grids.F,
	  pw/pw_methods.F, qmmm_util.F, qs_external_potential.F,
	  qs_integral_utils.F, qs_ot.F, ri_environment_types.F,
	  rtp_admm_methods.F, scptb_types.F, se_core_matrix.F,
	  splines_methods.F, start/c_int_low.F, start/f77_int_low.F,
	  task_list_methods.F, tmc/tmc_calculations.F, tmc/tmc_file_io.F,
	  tmc/tmc_messages.F, tmc/tmc_move_handle.F,
	  tmc/tmc_tree_acceptance.F, tmc/tmc_tree_search.F,
	  xc/cp_linked_list_xc_deriv.F, xc/xc_libxc.F,
	  xc/xc_xpbe_hole_t_c_lr.F, xc/xc_xwpbe.F: Update the doxygen
	  headers using the new script (including
	  instantiating templates), plus some prettification.

2014-12-15 13:23  jhutter

	* [r14849] hfx_derivatives.F, hfx_energy_potential.F,
	  qs_integrate_potential_product.F: ADMM OpenMP, reset tests

2014-12-15 13:23  jhutter

	* [r14848] force_env_methods.F: Atomic energies/stress handling of
	  output files (Yannick Misteli)

2014-12-15 12:14  sandermatt

	* [r14846] admm_methods.F, hfx_admm_utils.F: remove doxify
	  warnings, break long line, remve unsed variable

2014-12-15 11:44  jhutter

	* [r14845] admm_methods.F, admm_types.F, common/bibliography.F,
	  cp_control_types.F, cp_control_utils.F, hfx_admm_utils.F,
	  hfx_derivatives.F, hfx_energy_potential.F, input_constants.F,
	  input_cp2k_dft.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_integrate_potential_low.F,
	  qs_integrate_potential_product.F, qs_ks_methods.F, qs_ks_types.F,
	  qs_ks_utils.F, rtp_admm_methods.F: ADMM[QPS]; ADMM correction
	  functional from input;
	  Forces, stress for all methods, LSD, 7 new regtests (Jan Wilhelm)

2014-12-12 15:18  fschiff

	* [r14837] iterate_matrix.F: prettify

2014-12-12 13:33  fschiff

	* [r14836] input_cp2k_dft.F, iterate_matrix.F,
	  preconditioner_makes.F, preconditioner_solvers.F, qs_ot_types.F:
	  new defaults for full_single inverse, improvements to Hotteling

2014-12-12 07:57  marci73

	* [r14835] xas_methods.F: fix uninitialized variable

2014-12-11 18:08  marci73

	* [r14832] qs_initial_guess.F, qs_mo_io.F, qs_mo_methods.F,
	  qs_mo_occupation.F, qs_mo_types.F, qs_ot_scf.F, qs_scf.F,
	  qs_scf_diagonalization.F, qs_scf_initialization.F,
	  qs_scf_loop_utils.F, qs_scf_post_gpw.F, xas_methods.F,
	  xas_restart.F: set_mo_occupation module

2014-12-11 15:39  oschuett

	* [r14830] xas_control.F, xas_tp_scf.F: prettify

2014-12-11 15:18  marci73

	* [r14828] input_cp2k_dft.F, xas_control.F, xas_methods.F,
	  xas_tp_scf.F: generalized choice of core occupation

2014-12-10 14:11  vondele

	* [r14824] qs_ks_methods.F: fix an issue with smear being used from
	  the scf section, even if ls_scf.

2014-12-09 20:05  vondele

	* [r14823] dbcsr/dbcsr_api.F, dbcsr/ops/dbcsr_csr_conversions.F,
	  dbcsrwrap/cp_dbcsr_interface.F, dm_ls_scf.F, input_constants.F,
	  input_cp2k_dft.F, input_cp2k_transport.F, qs_environment.F,
	  qs_environment_types.F, start/c_int_low.F, transport.F,
	  transport_env_types.F: First version of an interface to OMEN
	  (Hossein Bani-Hashemian).

2014-12-09 15:27  sandermatt

	* [r14822] dm_ls_scf_methods.F: trs4: switching to symetric
	  matrices

2014-12-09 12:27  vondele

	* [r14821] qs_ks_methods.F: fix warning (Nico Holmberg)

2014-12-09 06:21  vondele

	* [r14818] almo_scf_optimizer.F: fix uninit val

2014-12-08 13:06  oschuett

	* [r14817] almo_scf_qs.F, dm_ls_scf_qs.F, ep_methods.F,
	  motion/rt_propagation.F, optbas_fenv_manipulation.F,
	  qs_environment_methods.F, qs_force.F, qs_initial_guess.F,
	  qs_ks_methods.F, qs_ks_types.F, qs_p_env_methods.F, qs_scf.F,
	  qs_scf_diagonalization.F, qs_scf_initialization.F,
	  qs_scf_loop_utils.F, qs_scf_post_gpw.F, qs_scf_post_se.F,
	  qs_wf_history_methods.F, rt_propagation_methods.F, xas_restart.F,
	  xas_tp_scf.F: Move deallocation of matrix_ks into
	  qs_ks_did_change(), workaround for ifort bug.

2014-12-07 12:51  mkrack

	* [r14816] common/bibliography.F, cp_control_types.F,
	  cp_control_utils.F, ewald_pw_types.F, input_constants.F,
	  input_cp2k_dft.F, pw/pw_grids.F, pw/realspace_grid_types.F,
	  qs_energy_types.F, qs_ks_methods.F, qs_ks_utils.F,
	  qs_rho_methods.F, qs_rho_types.F, qs_sccs.F, qs_scf_output.F,
	  qs_wf_history_methods.F: Add self-consistent continuum solvation
	  (SCCS) model implementation
	  5 new regtest inputs

2014-12-06 19:45  vondele

	* [r14815] qs_gspace_mixing.F: move timeset to the right place

2014-12-06 19:25  vondele

	* [r14814] input_cp2k_dft.F: remove unused keyword

2014-12-05 10:13  sandermatt

	* [r14809] qs_scf.F, qs_scf_loop_utils.F, qs_scf_types.F: add
	  regtest for subspace diagonalization plus fix bugs

2014-12-04 19:13  fschiff

	* [r14807] dbcsr/arnoldi/dbcsr_arnoldi_data_manipulation_c.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_data_manipulation_d.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_data_manipulation_s.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_data_manipulation_z.f90: synchronize
	  template with files

2014-12-04 16:55  fschiff

	* [r14805]
	  dbcsr/arnoldi/dbcsr_arnoldi_methods_low__nametype1_.instantiation,
	  dbcsr/arnoldi/dbcsr_arnoldi_methods_low__nametype1_.template,
	  dbcsr/arnoldi/dbcsr_arnoldi_methods_low_c.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_methods_low_d.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_methods_low_s.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_methods_low_z.f90: more conversion
	  fixes

2014-12-04 16:26  fschiff

	* [r14804] dbcsr/arnoldi/dbcsr_geev.F: fix real_4 instead of real_8
	  for zeroing array

2014-12-04 16:17  fschiff

	* [r14803] cp_dbcsr_operations.F, dbcsr/arnoldi/dbcsr_arnoldi.F,
	  dbcsr/arnoldi/dbcsr_arnoldi_data_manipulation__nametype1_.template,
	  dbcsr/arnoldi/dbcsr_arnoldi_data_manipulation_c.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_data_manipulation_d.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_data_manipulation_s.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_data_manipulation_z.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_data_methods.F,
	  dbcsr/arnoldi/dbcsr_arnoldi_data_selection__nametype1_.template,
	  dbcsr/arnoldi/dbcsr_arnoldi_data_selection_c.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_data_selection_d.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_data_selection_s.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_data_selection_z.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_methods.F,
	  dbcsr/arnoldi/dbcsr_arnoldi_methods_low__nametype1_.instantiation,
	  dbcsr/arnoldi/dbcsr_arnoldi_methods_low__nametype1_.template,
	  dbcsr/arnoldi/dbcsr_arnoldi_methods_low_c.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_methods_low_d.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_methods_low_s.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_methods_low_z.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_types.F, dbcsr/arnoldi/dbcsr_geev.F,
	  dbcsr/dbcsr_api.F, dbcsr/dbcsr_tests.F,
	  dbcsr/vec/dbcsr_vector_operations.F,
	  dbcsr/vec/dbcsr_vector_operations_low.F,
	  dbcsr/vec/dbcsr_vector_operations_low__nametype1_.template,
	  dbcsr/vec/dbcsr_vector_operations_low_c.f90,
	  dbcsr/vec/dbcsr_vector_operations_low_d.f90,
	  dbcsr/vec/dbcsr_vector_operations_low_s.f90,
	  dbcsr/vec/dbcsr_vector_operations_low_z.f90,
	  dbcsrwrap/cp_dbcsr_interface.F, iterate_matrix.F,
	  preconditioner_makes.F, preconditioner_solvers.F,
	  preconditioner_types.F, qs_ot_types.F: improvements to
	  full_single inverse and dbcsr_arnonldi, added generalized
	  eigenvalue algorithm

2014-12-04 12:09  vondele

	* [r14801] qs_environment_methods.F: fully revert r14745, adding
	  testcases that were not fixed at r14796. This will break ifort
	  <=11.0.

2014-12-04 11:47  vondele

	* [r14800] qs_ks_methods.F: extend comment

2014-12-04 10:29  sandermatt

	* [r14798] input_cp2k_dft.F, qs_moments.F: qs_moments: improve test
	  coverage, fix memleak, add warnings in documentation, remove
	  unused dummy arguments

2014-12-03 19:45  vondele

	* [r14796] qs_environment_methods.F: Partially revert r14745 adding
	  a testcase that shows this is necessary. Might break buggy
	  versions of the intel compiler.

2014-12-03 15:22  ibethune

	* [r14795] pw/pw_cuda.F: And the corresponding code change...

2014-12-03 15:04  ibethune

	* [r14794] pw/pw_cuda.F: Fix cuda build after r14790

2014-12-03 12:12  sandermatt

	* [r14793] dbcsr/base/dbcsr_types.F: prettify

2014-12-03 11:45  vondele

	* [r14792] dbcsr/base/dbcsr_types.F: remove useless comments

2014-12-03 11:30  sandermatt

	* [r14791] kg_correction.F, kg_environment.F,
	  kg_vertex_coloring_methods.F, qs_energy_utils.F, qs_ks_methods.F:
	  kg: removing unused function arguments

2014-12-03 10:39  ibethune

	* [r14790] grid/fast.F, pw/PACKAGE, pw/dgs.F, pw/fft_tools.F,
	  pw/pw_methods.F, pw/realspace_grid_types.F: Make grid/fast into
	  an F90 module

2014-12-03 09:42  sandermatt

	* [r14789] kg_environment.F: kg: make regtests also check the
	  greedy coloring algorithm plus improve documentation

2014-12-02 15:57  vondele

	* [r14788] dbcsr/dbcsr_api.F, dbcsr/ops/dbcsr_csr_conversions.F,
	  dbcsrwrap/cp_dbcsr_interface.F: updates and bug fixes to csr
	  conversion routines (Patrick Seewald).

2014-12-02 13:19  vondele

	* [r14787] xas_methods.F: fix doxygen header

2014-12-02 12:25  sandermatt

	* [r14786] xas_methods.F: prettify

2014-12-02 11:42  marci73

	* [r14785] qs_mo_io.F: exclude case homo=0

2014-12-02 10:43  marci73

	* [r14781] cp_control_types.F, cp_control_utils.F,
	  input_constants.F, input_cp2k_dft.F, optimize_basis.F,
	  qs_block_davidson_types.F, qs_energy.F, qs_environment.F,
	  qs_gspace_mixing.F, qs_ks_methods.F, qs_mo_io.F, qs_mo_types.F,
	  qs_scf.F, qs_scf_diagonalization.F, qs_scf_initialization.F,
	  qs_scf_loop_utils.F, scf_control_types.F, xas_control.F,
	  xas_env_types.F, xas_methods.F, xas_restart.F, xas_tp_scf.F:
	  independent scf_env for x-ray absorption calculations

2014-12-01 20:50  ibethune

	* [r14779] grid/PACKAGE, grid/collocate_fast_1.f90,
	  grid/collocate_fast_2.f90, grid/collocate_fast_3.f90,
	  grid/collocate_fast_4.f90, grid/collocate_fast_5.f90,
	  grid/collocate_fast_6.f90, grid/fast.F, grid/grid_fast.F,
	  grid/integrate_fast_1.f90, grid/integrate_fast_2.f90,
	  grid/integrate_fast_3.f90, grid/integrate_fast_4.f90,
	  grid/integrate_fast_5.f90, grid/integrate_fast_6.f90,
	  grid/lib_kinds.F, grid/xyz_to_vab_optimised.F: Remove lib_kinds
	  and KIND=wp from grid package

2014-12-01 15:55  jhutter

	* [r14777] qs_dispersion_nonloc.F, qs_vxc.F: LSD version of
	  non-local vdW functionals.

2014-12-01 15:44  sandermatt

	* [r14776] rt_propagation_methods.F, rt_propagation_output.F,
	  rtp_admm_methods.F: rtp: removing unused function arguments

2014-12-01 13:27  jhutter

	* [r14775] ewalds.F, fist_force.F, force_env_methods.F, pme.F,
	  qs_dftb3_methods.F, qs_dftb_coulomb.F, qs_dftb_matrices.F,
	  spme.F: Atomic Properties calculations: new functionality
	  - Pressure tensor for Ewald/PME/SPME in Fist
	  - Pressure tensor for DFTB
	  - Energy and Pressure tensor for DFTB3
	  - Use same symmetrization for total and atomic stress
	  - Add PRESSURE to 4 regtest, add 3 new regtests

2014-11-29 17:31  vondele

	* [r14774] ep_qs_methods.F: fixup doxygen

2014-11-29 17:28  vondele

	* [r14773] ep_methods.F, start/cp2k_runs.F, tmc/tmc_setup.F: idem
	  globenv

2014-11-29 17:14  vondele

	* [r14772] admm_methods.F, ep_methods.F, ep_qs_methods.F,
	  lri_optimize_ri_basis.F, mp2_gpw.F, mp2_optimize_ri_basis.F,
	  mp2_ri_gpw.F, optimize_basis.F, qmmm_create.F, qmmm_init.F,
	  qs_kpp1_env_methods.F, qs_linres_methods.F, qs_loc_utils.F,
	  qs_p_env_methods.F, qs_resp.F, qs_scf_post_gpw.F, rpa_ri_gpw.F:
	  some useless passing around of qs_env [-Wunused-dummy-argument]

2014-11-28 09:16  vondele

	* [r14770] dbcsr/block/dbcsr_work_operations.F,
	  dbcsr/block/dbcsr_work_operations__nametype1_.template,
	  dbcsr/block/dbcsr_work_operations_c.f90,
	  dbcsr/block/dbcsr_work_operations_d.f90,
	  dbcsr/block/dbcsr_work_operations_s.f90,
	  dbcsr/block/dbcsr_work_operations_z.f90: improved fix for size
	  calculation when merging work matrices

2014-11-27 13:48  oschuett

	* [r14769] PACKAGE: Makefile: Add target libcp2k, which builds a
	  single archive of all objects

2014-11-26 14:13  vondele

	* [r14764] dbcsr/block/dbcsr_work_operations.F,
	  dbcsr/block/dbcsr_work_operations__nametype1_.template,
	  dbcsr/block/dbcsr_work_operations_c.f90,
	  dbcsr/block/dbcsr_work_operations_d.f90,
	  dbcsr/block/dbcsr_work_operations_s.f90,
	  dbcsr/block/dbcsr_work_operations_z.f90: fix size calculation
	  when merging work matrices

2014-11-26 11:48  vondele

	* [r14763] dbcsr/block/dbcsr_work_operations.F,
	  dbcsrwrap/cp_dbcsr_interface.F: remove unused argument

2014-11-26 09:52  vondele

	* [r14762] dbcsr/dbcsr_tests.F, dbcsr/ops/dbcsr_operations.F:
	  improve adding of dbcsr matrices. Make IO check more robust

2014-11-26 09:29  vondele

	* [r14761] dbcsr/dbcsr_performance_multiply.F,
	  dbcsr/dbcsr_test_methods.F, dbcsr/dbcsr_tests.F, library_tests.F,
	  start/input_cp2k.F: improved filling of the random matrix in the
	  test routines

2014-11-25 21:08  vondele

	* [r14759] dbcsr/dbcsr_api.F, dbcsr/dbcsr_tests.F,
	  dbcsrwrap/cp_dbcsr_interface.F, start/input_cp2k.F: add a libtest
	  for dbcsr_binary_read/write

2014-11-24 13:42  vondele

	* [r14753] dbcsr/mm/dbcsr_mm_cannon.F: add a performance warning
	  suggesting a square number of ranks

2014-11-23 17:16  oschuett

	* [r14750] qs_kinetic.F, qs_overlap.F, scptb_core_matrix.F:
	  k-points: Remove incomplete implementation of forces

2014-11-23 15:13  oschuett

	* [r14749] kg_correction.F: Kim-Gordon: Another workaround for
	  ifort's deallocation bug

2014-11-21 18:52  vondele

	* [r14748] pw/pw_spline_utils.F: add var

2014-11-21 17:29  vondele

	* [r14747] environment.F, pw/pw_spline_utils.F: fix a few more
	  default(none) in dead code.

2014-11-21 16:46  oschuett

	* [r14745] qs_environment_methods.F: Remove unnecessary
	  deallocations

2014-11-21 15:27  vondele

	* [r14743] dbcsr/ops/dbcsr_io.F: fix conversion, turn into a
	  runtime assert

2014-11-21 15:09  vondele

	* [r14742] task_list_methods.F: avoid useless conversion

2014-11-21 14:43  vondele

	* [r14741] cp_ddapc_forces.F, cp_ddapc_methods.F: get rid of a
	  useless conversion

2014-11-21 14:22  vondele

	* [r14740] qs_gspace_mixing.F: fix conversion, turn into runtime
	  assert

2014-11-21 13:30  oschuett

	* [r14739] qs_ks_types.F: Remove unused type

2014-11-21 13:28  oschuett

	* [r14738] qs_rho_types.F: Remove unused functions

2014-11-21 13:25  oschuett

	* [r14737] kpoint_transitional.F, qs_ks_types.F, qs_rho_types.F:
	  k-points: Workaround for ifort bug in deallocation of
	  bounds-remapped pointers

2014-11-21 12:38  sandermatt

	* [r14736] rt_ls_matrix_exp.F: rtp: fix bug introduce with my last
	  commit

2014-11-21 12:23  sandermatt

	* [r14735] rt_delta_pulse.F, rt_ls_matrix_exp.F, rt_matrix_exp.F,
	  rt_propagation_utils.F, rt_propagator_init.F: rtp: also remove
	  Wconversion-extra warnings for the rtp part

2014-11-21 11:36  vondele

	* [r14734] semi_empirical_int_arrays.F, semi_empirical_int_utils.F:
	  fix conversions

2014-11-21 11:08  vondele

	* [r14733] cp_ddapc_forces.F: bug fix : wrong types used

2014-11-21 10:47  vondele

	* [r14732] force_field_types.F, topology_amber.F: only deal with
	  integer torsions.

2014-11-21 10:09  vondele

	* [r14731] atom_energy.F, atom_pseudo.F: similar fixes for those

2014-11-21 09:07  jhutter

	* [r14730] atom_basis.F, atom_utils.F: Atom code: integer
	  conversions

2014-11-21 08:57  vondele

	* [r14729] pw/ps_wavelet_base.F, pw/realspace_grid_types.F,
	  t_c_g0.F: init mpi'ed buffers to silence warnings under valgrind

2014-11-21 08:57  vondele

	* [r14728] colvar_utils.F: init all fields of sorted array

2014-11-21 05:56  vondele

	* [r14726] tmc/tmc_setup.F: bug fix

2014-11-21 05:41  vondele

	* [r14725] qs_initial_guess.F: uninit bug fix

2014-11-21 05:40  vondele

	* [r14724] qmmm_pw_grid.F: para bug fix

2014-11-20 16:35  oschuett

	* [r14723] input_cp2k_atprop.F: prettify

2014-11-20 16:34  oschuett

	* [r14722] dbcsr/mm/dbcsr_mm_csr.F: Fix conversions in
	  dbcsr_mm_csr.F

2014-11-20 16:25  jhutter

	* [r14721] input_cp2k_atprop.F: Remove unused PRINT section from
	  PROPERTIES / ATOMIC

2014-11-20 16:14  oschuett

	* [r14720] common/f77_blas_extra.F, common/f77_blas_generic.F,
	  common/f77_blas_netlib.F, motion/neb_opt_utils.F: Remove unused
	  f77_blas interfaces

2014-11-20 15:39  oschuett

	* [r14718] cp_control_types.F, harris_functional.F,
	  hfx_admm_utils.F, kpoint_methods.F, kpoint_types.F,
	  qs_core_hamiltonian.F, qs_energy_utils.F, qs_environment.F,
	  qs_environment_methods.F, qs_environment_types.F,
	  qs_gspace_mixing.F, qs_initial_guess.F, qs_kinetic.F,
	  qs_ks_methods.F, qs_ks_types.F, qs_overlap.F, qs_rho_methods.F,
	  qs_rho_types.F, qs_scf.F, qs_scf_diagonalization.F,
	  qs_scf_initialization.F, qs_scf_loop_utils.F, qs_scf_methods.F,
	  qs_scf_output.F, qs_scf_post_scptb.F, qs_scf_types.F,
	  qs_wf_history_methods.F, scptb_core_matrix.F, scptb_ks_matrix.F,
	  xas_tp_scf.F: Unify k-points and gamma-point code

2014-11-20 15:28  jhutter

	* [r14717] qs_rho_methods.F, qs_scf_post_gpw.F: Don't set
	  rho_r_valid=.TRUE. for semi-empirical methods.
	  Only perform Hirschfeld charge calculation if rho_r_valid.

2014-11-19 16:21  vondele

	* [r14715] common/fparser.F: more conversion fixes

2014-11-19 16:04  vondele

	* [r14714] hfx_load_balance_methods.F: more tricky part of
	  conversion fixes

2014-11-19 14:50  vondele

	* [r14713] hfx_load_balance_methods.F: some of the easier
	  conversion fixes for hfx_load_balance_methods.F

2014-11-19 12:11  vondele

	* [r14710] tmc/tmc_analysis.F, tmc/tmc_messages.F: fix conversions

2014-11-19 09:16  vondele

	* [r14709] ma/ma_process_mapping.F: more conversion fixes

2014-11-19 09:16  vondele

	* [r14708] mpiwrap/message__nametype1__passing.template,
	  mpiwrap/message_c_passing.f90, mpiwrap/message_d_passing.f90,
	  mpiwrap/message_i_passing.f90, mpiwrap/message_l_passing.f90,
	  mpiwrap/message_r_passing.f90, mpiwrap/message_z_passing.f90:
	  more conversion fixes

2014-11-19 09:03  vondele

	* [r14707] eip_silicon.F: more conversion fixes

2014-11-19 08:46  vondele

	* [r14706] qs_mo_types.F: conversion bug fix (don't assume the
	  reals add to an int)

2014-11-19 08:22  vondele

	* [r14705] qs_mo_types.F: move timeset to the proper place

2014-11-19 08:01  vondele

	* [r14704] dbcsr/ops/dbcsr_operations.F,
	  dbcsr/ops/dbcsr_operations__nametype1_.instantiation,
	  dbcsr/ops/dbcsr_operations__nametype1_.template,
	  dbcsr/ops/dbcsr_operations_c.f90,
	  dbcsr/ops/dbcsr_operations_d.f90,
	  dbcsr/ops/dbcsr_operations_s.f90,
	  dbcsr/ops/dbcsr_operations_z.f90: more conversion fixes

2014-11-19 06:41  vondele

	* [r14703] cp_dbcsr_util.F, qs_dftb_parameters.F: more conversion
	  fixes

2014-11-18 20:50  vondele

	* [r14702] hfx_derivatives.F, hfx_energy_potential.F: explicit
	  conversions

2014-11-18 20:39  vondele

	* [r14701] hfx_compression_methods.F: fix conversion

2014-11-18 19:57  vondele

	* [r14700] beta_gamma_psi.F: make conversions explicit

2014-11-18 19:17  oschuett

	* [r14699] swarm/glbopt_history.F, swarm/glbopt_mincrawl.F: SWARM:
	  Fix conversion

2014-11-18 19:00  oschuett

	* [r14698] admm_dm_types.F, admm_types.F, al_system_types.F,
	  almo_scf_methods.F, aobasis/ai_angmom.F, aobasis/ai_coulomb.F,
	  aobasis/ai_derivatives.F, aobasis/ai_elec_field.F,
	  aobasis/ai_eri_debug.F, aobasis/ai_fermi_contact.F,
	  aobasis/ai_geminals.F, aobasis/ai_geminals_debug.F,
	  aobasis/ai_geminals_utils.F, aobasis/ai_kinetic.F,
	  aobasis/ai_onecenter.F, aobasis/ai_oneelectron.F,
	  aobasis/ai_os_rr.F, aobasis/ai_overlap.F, aobasis/ai_overlap3.F,
	  aobasis/ai_overlap3_debug.F, aobasis/ai_overlap_aabb.F,
	  aobasis/ai_overlap_debug.F, aobasis/ai_overlap_ppl.F,
	  aobasis/ai_spin_orbit.F, aobasis/ai_verfc.F, aobasis/ao_util.F,
	  aobasis/orbital_pointers.F, aobasis/orbital_symbols.F,
	  aobasis/orbital_transformation_matrices.F, aobasis/sto_ng.F,
	  atom.F, atom_basis.F, atom_electronic_structure.F, atom_energy.F,
	  atom_fit.F, atom_operators.F, atom_optimization.F, atom_output.F,
	  atom_pseudo.F, atom_types.F, atom_utils.F, atomic_charges.F,
	  atoms_input.F, beta_gamma_psi.F, block_p_types.F, bsse.F,
	  cell_methods.F, cg_test.F, colvar_methods.F, colvar_utils.F,
	  common/bessel_lib.F, common/bibliography.F,
	  common/cp_array__nametype1__utils.template,
	  common/cp_array_i_utils.F, common/cp_array_logical_utils.F,
	  common/cp_array_r_utils.F, common/cp_error_handling.F,
	  common/cp_files.F, common/cp_iter_types.F,
	  common/cp_linked_list__nametype1_.template,
	  common/cp_log_handling.F, common/cp_para_env.F,
	  common/cp_para_types.F, common/cp_result_methods.F,
	  common/cp_units.F, common/distribution_1d_types.F,
	  common/eigenvalueproblems.F, common/erf_fn.F, common/f77_blas.F,
	  common/f77_blas_poison.F, common/fparser.F, common/gamma.F,
	  common/glob_matching.F, common/kahan_sum.F, common/lapack.F,
	  common/lebedev.F, common/linear_systems.F,
	  common/mathconstants.F, common/mathlib.F,
	  common/memory_utilities.F, common/parallel_rng_types.F,
	  common/periodic_table.F, common/physcon.F,
	  common/reference_manager.F, common/spherical_harmonics.F,
	  common/string_table.F, common/string_utilities.F,
	  common/structure_factor_types.F, common/structure_factors.F,
	  common/termination.F, common/timings_report.F, common/util.F,
	  constraint.F, constraint_3x3.F, constraint_4x6.F,
	  constraint_clv.F, constraint_fxd.F, constraint_util.F,
	  constraint_vsite.F, cp2k_debug.F, cp2k_info.F,
	  cp_control_types.F, cp_control_utils.F, cp_dbcsr_cp2k_link.F,
	  cp_ddapc.F, cp_ddapc_forces.F, cp_ddapc_methods.F,
	  cp_ddapc_types.F, cp_ddapc_util.F, cp_external_control.F,
	  cp_subsys_methods.F, cp_symmetry.F, csvr_system_types.F,
	  csvr_system_utils.F, d3_poly.F, dft_plus_u.F,
	  distribution_2d_types.F, distribution_methods.F,
	  dm_ls_chebyshev.F, dm_ls_scf.F, dm_ls_scf_curvy.F,
	  dm_ls_scf_methods.F, dm_ls_scf_qs.F, efield_utils.F,
	  eip_environment.F, eip_environment_types.F, eip_main.F,
	  eip_silicon.F, environment.F, ep_f77.F, ep_qs_methods.F,
	  ep_qs_types.F, ep_types.F, et_coupling.F, et_coupling_types.F,
	  ewald_environment_types.F, ewald_pw_methods.F, ewald_pw_types.F,
	  ewald_spline_util.F, ewalds.F, ewalds_multipole.F,
	  extended_system_types.F, external_potential_methods.F,
	  f77_interface.F, farming_methods.F, farming_types.F,
	  fermi_utils.F, fist_energy_types.F, fist_environment.F,
	  fist_environment_types.F, fist_force.F, fist_intra_force.F,
	  fist_main.F, fist_neighbor_list_control.F,
	  fist_neighbor_list_types.F, fist_neighbor_lists.F,
	  fist_nonbond_env_types.F, fist_nonbond_force.F,
	  fm/cp_blacs_calls.F, fm/cp_blacs_env.F, fm/cp_cfm_diag.F,
	  fm/cp_fm_pool_types.F, fm/cp_fm_struct.F, fm/cp_fm_vect.F,
	  fm/cp_linked_list_fm.F, force_env_methods.F, force_env_types.F,
	  force_env_utils.F, force_field_types.F, force_fields.F,
	  force_fields_all.F, force_fields_ext.F, force_fields_input.F,
	  force_fields_util.F, fp_methods.F, fp_types.F,
	  free_energy_types.F, gauss_colloc.F, gaussian_gridlevels.F,
	  gle_system_types.F, global_types.F, graphcon.F,
	  harris_energy_types.F, harris_env_types.F, harris_force.F,
	  harris_force_types.F, harris_functional.F, header.F,
	  hfx_communication.F, hfx_compression_core_methods.F,
	  hfx_compression_methods.F, hfx_helpers.F, hfx_libint_interface.F,
	  hfx_libint_wrapper.F, hfx_load_balance_methods.F,
	  hfx_screening_methods.F, hfx_types.F, hirschfeld_methods.F,
	  hirschfeld_types.F, input/cp_linked_list_char.F,
	  input/cp_linked_list_int.F, input/cp_linked_list_logical.F,
	  input/cp_linked_list_real.F, input/cp_linked_list_val.F,
	  input/cp_output_handling.F, input/cp_parser_buffer_types.F,
	  input/cp_parser_ilist_methods.F, input/cp_parser_ilist_types.F,
	  input/cp_parser_inpp_methods.F, input/cp_parser_inpp_types.F,
	  input/cp_parser_methods.F, input/cp_parser_status_types.F,
	  input/cp_parser_types.F, input/input_enumeration_types.F,
	  input/input_keyword_types.F, input/input_parsing.F,
	  input/input_section_types.F, input/input_val_types.F,
	  input_constants.F, input_cp2k_almo.F, input_cp2k_atom.F,
	  input_cp2k_atprop.F, input_cp2k_binary_restarts.F,
	  input_cp2k_check.F, input_cp2k_colvar.F,
	  input_cp2k_constraints.F, input_cp2k_dft.F,
	  input_cp2k_distribution.F, input_cp2k_eip.F,
	  input_cp2k_force_eval.F, input_cp2k_free_energy.F,
	  input_cp2k_global.F, input_cp2k_hfx.F, input_cp2k_kpoints.F,
	  input_cp2k_ls.F, input_cp2k_mixed.F, input_cp2k_mm.F,
	  input_cp2k_motion_print.F, input_cp2k_mp2.F, input_cp2k_neb.F,
	  input_cp2k_poisson.F, input_cp2k_properties_dft.F,
	  input_cp2k_qmmm.F, input_cp2k_read.F, input_cp2k_resp.F,
	  input_cp2k_restarts_util.F, input_cp2k_rsgrid.F,
	  input_cp2k_subsys.F, input_cp2k_thermostats.F, input_cp2k_xc.F,
	  input_optimize_basis.F, input_optimize_input.F,
	  input_restart_force_eval.F, input_restart_rng.F,
	  iterate_matrix.F, k290.F, kg_correction.F, kg_environment.F,
	  kg_environment_types.F, kg_vertex_coloring_methods.F,
	  kpoint_methods.F, kpoint_types.F, lri_ks_methods.F,
	  manybody_eam.F, manybody_potential.F, manybody_siepmann.F,
	  manybody_tersoff.F, metadynamics.F, metadynamics_types.F,
	  metadynamics_utils.F, mixed_energy_types.F, mixed_environment.F,
	  mixed_environment_types.F, mixed_environment_utils.F,
	  mixed_main.F, mm_collocate_potential.F, mm_mapping_library.F,
	  mol_force.F, molecular_states.F, molsym.F, moments_utils.F,
	  motion/al_system_dynamics.F, motion/al_system_init.F,
	  motion/al_system_mapping.F, motion/averages_types.F,
	  motion/barostat_types.F, motion/barostat_utils.F,
	  motion/cell_opt.F, motion/cell_opt_types.F,
	  motion/cell_opt_utils.F, motion/cg_optimizer.F,
	  motion/cp_lbfgs_geo.F, motion/cp_lbfgs_optimizer_gopt.F,
	  motion/csvr_system_dynamics.F, motion/csvr_system_init.F,
	  motion/csvr_system_mapping.F, motion/dimer_methods.F,
	  motion/dimer_types.F, motion/dimer_utils.F,
	  motion/extended_system_dynamics.F, motion/extended_system_init.F,
	  motion/extended_system_mapping.F, motion/free_energy_methods.F,
	  motion/geo_opt.F, motion/gopt_f77_methods.F,
	  motion/gopt_f_methods.F, motion/gopt_f_types.F,
	  motion/gopt_param_types.F, motion/input_cp2k_barostats.F,
	  motion/input_cp2k_md.F, motion/input_cp2k_restarts.F,
	  motion/input_cp2k_vib.F, motion/integrator.F,
	  motion/integrator_utils.F, motion/mc_control.F,
	  motion/mc_coordinates.F, motion/mc_ensembles.F,
	  motion/mc_environment_types.F, motion/mc_ge_moves.F,
	  motion/mc_misc.F, motion/mc_move_control.F, motion/mc_moves.F,
	  motion/mc_run.F, motion/mc_types.F,
	  motion/md_conserved_quantities.F, motion/md_ener_types.F,
	  motion/md_energies.F, motion/md_environment_types.F,
	  motion/md_run.F, motion/md_util.F, motion/md_vel_utils.F,
	  motion/neb_io.F, motion/neb_md_utils.F, motion/neb_methods.F,
	  motion/neb_opt_utils.F, motion/neb_types.F, motion/neb_utils.F,
	  motion/reftraj_types.F, motion/reftraj_util.F,
	  motion/shell_opt.F, motion/simpar_methods.F, motion/tamc_run.F,
	  motion/thermostat_methods.F, motion/thermostat_types.F,
	  motion/thermostat_utils.F, motion/velocity_verlet_control.F,
	  motion/vibrational_analysis.F, motion/wiener_process.F,
	  motion_utils.F, mp2.F, mp2_gpw.F, mp2_laplace.F,
	  mp2_optimize_ri_basis.F, mp2_ri_grad_util.F, mscfg_methods.F,
	  mulliken.F, optbas_fenv_manipulation.F, optbas_opt_utils.F,
	  optimize_basis.F, optimize_basis_types.F, optimize_basis_utils.F,
	  optimize_input.F, pair_potential.F, pair_potential_types.F,
	  pair_potential_util.F, particle_methods.F, pme.F, pme_tools.F,
	  population_analyses.F, preconditioner_makes.F,
	  pw/cp_linked_list_3d_r.F, pw/cp_linked_list_pw.F,
	  pw/cp_linked_list_rs.F, pw/cube_utils.F, pw/dg_rho0_types.F,
	  pw/dg_types.F, pw/dgs.F, pw/fft_tools.F, pw/lazy.F, pw/mt_util.F,
	  pw/ps_wavelet_base.F, pw/ps_wavelet_fft3d.F,
	  pw/ps_wavelet_kernel.F, pw/ps_wavelet_methods.F,
	  pw/ps_wavelet_types.F, pw/ps_wavelet_util.F, pw/pw_cuda.F,
	  pw/pw_grid_info.F, pw/pw_grid_types.F, pw/pw_grids.F,
	  pw/pw_methods.F, pw/pw_poisson_methods.F, pw/pw_poisson_types.F,
	  pw/pw_pool_types.F, pw/pw_types.F, pw/realspace_grid_cube.F,
	  pw_env_methods.F, pw_env_types.F, pw_poisson_read_input.F,
	  qmmm_create.F, qmmm_elpot.F, qmmm_ff_fist.F, qmmm_force_mixing.F,
	  qmmm_gaussian_data.F, qmmm_gaussian_init.F,
	  qmmm_gaussian_input.F, qmmm_gaussian_types.F, qmmm_gpw_energy.F,
	  qmmm_gpw_forces.F, qmmm_image_charge.F, qmmm_init.F,
	  qmmm_links_methods.F, qmmm_per_elpot.F, qmmm_pw_grid.F,
	  qmmm_se_energy.F, qmmm_se_forces.F, qmmm_topology_util.F,
	  qmmm_types.F, qmmm_update.F, qmmm_util.F, qs_charges_types.F,
	  qs_dftb3_methods.F, qs_dftb_coulomb.F, qs_dftb_matrices.F,
	  qs_dftb_parameters.F, qs_dftb_types.F, qs_dftb_utils.F,
	  qs_diis.F, qs_diis_types.F, qs_dispersion_nonloc.F,
	  qs_dispersion_pairpot.F, qs_electric_field_gradient.F,
	  qs_energy.F, qs_energy_types.F, qs_energy_utils.F,
	  qs_environment.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_epr_hyp.F, qs_external_density.F,
	  qs_external_potential.F, qs_force.F, qs_force_types.F,
	  qs_gapw_densities.F, qs_grid_atom.F, qs_harmonics_atom.F,
	  qs_initial_guess.F, qs_interactions.F, qs_kind_types.F,
	  qs_kpp1_env_methods.F, qs_kpp1_env_types.F,
	  qs_ks_apply_restraints.F, qs_ks_methods.F, qs_ks_qmmm_methods.F,
	  qs_ks_qmmm_types.F, qs_ks_types.F, qs_ks_utils.F,
	  qs_linres_current_utils.F, qs_linres_epr_nablavks.F,
	  qs_linres_epr_ownutils.F, qs_linres_epr_utils.F,
	  qs_linres_issc_utils.F, qs_linres_methods.F, qs_linres_module.F,
	  qs_linres_nmr_epr_common_utils.F, qs_linres_nmr_shift.F,
	  qs_linres_nmr_utils.F, qs_linres_op.F, qs_linres_polar_utils.F,
	  qs_linres_types.F, qs_loc_methods.F, qs_loc_molecules.F,
	  qs_loc_types.F, qs_local_rho_types.F, qs_main.F,
	  qs_matrix_pools.F, qs_mo_methods.F, qs_modify_pab_block.F,
	  qs_neighbor_lists.F, qs_ot.F, qs_ot_eigensolver.F,
	  qs_ot_minimizer.F, qs_ot_scf.F, qs_ot_types.F, qs_outer_scf.F,
	  qs_p_env_methods.F, qs_p_env_types.F, qs_pdos.F, qs_resp.F,
	  qs_rho0_ggrid.F, qs_rho0_methods.F, qs_rho0_types.F,
	  qs_rho_atom_types.F, qs_rho_methods.F, qs_rho_types.F, qs_scf.F,
	  qs_scf_initialization.F, qs_scf_loop_utils.F, qs_scf_methods.F,
	  qs_scf_output.F, qs_scf_post_gpw.F, qs_scf_post_se.F,
	  qs_scf_types.F, qs_scf_wfn_mix.F, qs_subsys_methods.F,
	  qs_subsys_types.F, qs_tddfpt_eigensolver.F, qs_tddfpt_module.F,
	  qs_tddfpt_types.F, qs_wf_history_methods.F,
	  qs_wf_history_types.F, rel_control_types.F, replica_methods.F,
	  replica_types.F, restraint.F, rmsd.F, rpa_ri_gpw.F,
	  rt_hfx_utils.F, s_square_methods.F, scf_control_types.F,
	  scp_coeff_types.F, scp_delta_fock_matrix.F, scp_diis_utils.F,
	  scp_energy_types.F, scp_environment.F, scp_environment_types.F,
	  scp_fock_matrix_integrals.F, scptb_core_interactions.F,
	  scptb_core_matrix.F, scptb_ks_matrix.F, scptb_parameters.F,
	  scptb_types.F, scptb_utils.F, se_core_core.F, se_core_matrix.F,
	  se_fock_matrix_coulomb_ga.F, se_fock_matrix_coulomb_mpi.F,
	  se_fock_matrix_dbg.F, se_fock_matrix_exchange.F,
	  se_fock_matrix_ga.F, se_fock_matrix_integrals.F,
	  se_fock_matrix_mpi.F, semi_empirical_expns3_methods.F,
	  semi_empirical_expns3_types.F, semi_empirical_int3_utils.F,
	  semi_empirical_int_ana.F, semi_empirical_int_arrays.F,
	  semi_empirical_int_debug.F, semi_empirical_int_debug.h,
	  semi_empirical_int_gks.F, semi_empirical_int_num.F,
	  semi_empirical_int_utils.F, semi_empirical_integrals.F,
	  semi_empirical_mpole_methods.F, semi_empirical_mpole_types.F,
	  semi_empirical_par_utils.F, semi_empirical_parameters.F,
	  semi_empirical_store_int_types.F, semi_empirical_types.F,
	  semi_empirical_utils.F, simpar_types.F, soft_basis_set.F,
	  splines_methods.F, splines_types.F, spme.F, start/cp2k.F,
	  start/cp2k_runs.F, start/input_cp2k.F, start/input_cp2k_motion.F,
	  statistical_methods.F, subsys/_el_typename__list_types.template,
	  subsys/atomic_kind_list_types.F, subsys/atomic_kind_types.F,
	  subsys/atprop_types.F, subsys/cell_types.F,
	  subsys/colvar_types.F, subsys/cp_subsys_types.F,
	  subsys/external_potential_types.F,
	  subsys/force_field_kind_types.F,
	  subsys/mol_kind_new_list_types.F, subsys/mol_new_list_types.F,
	  subsys/molecule_kind_types.F, subsys/molecule_types_new.F,
	  subsys/multipole_types.F, subsys/particle_list_types.F,
	  subsys/particle_types.F, subsys/shell_potential_types.F,
	  subsys/virial_types.F, surface_dipole.F, taper_types.F,
	  task_list_methods.F, task_list_types.F, thermostat_mapping.F,
	  topology.F, topology_amber.F, topology_cif.F,
	  topology_connectivity_util.F, topology_constraint_util.F,
	  topology_coordinate_util.F, topology_cp2k.F,
	  topology_generate_util.F, topology_gromos.F, topology_input.F,
	  topology_multiple_unit_cell.F, topology_pdb.F, topology_psf.F,
	  topology_types.F, topology_util.F, topology_xtl.F,
	  topology_xyz.F, virial_methods.F, wannier_states.F, whittaker.F,
	  xas_control.F, xas_env_types.F, xas_restart.F, xas_tp_scf.F,
	  xc/cp_linked_list_xc_deriv.F, xc/xc_atom.F, xc/xc_b97.F,
	  xc/xc_cs1.F, xc/xc_derivative_desc.F,
	  xc/xc_derivative_set_types.F, xc/xc_derivative_types.F,
	  xc/xc_derivatives.F, xc/xc_exchange_gga.F,
	  xc/xc_functionals_utilities.F, xc/xc_hcth.F, xc/xc_ke_gga.F,
	  xc/xc_libxc.F, xc/xc_lyp.F, xc/xc_lyp_adiabatic.F, xc/xc_optx.F,
	  xc/xc_pade.F, xc/xc_pbe.F, xc/xc_perdew86.F, xc/xc_perdew_wang.F,
	  xc/xc_perdew_zunger.F, xc/xc_rho_cflags_types.F,
	  xc/xc_rho_set_types.F, xc/xc_tfw.F, xc/xc_thomas_fermi.F,
	  xc/xc_tpss.F, xc/xc_vwn.F, xc/xc_xalpha.F, xc/xc_xbecke88.F,
	  xc/xc_xbecke88_long_range.F, xc/xc_xbecke88_lr_adiabatic.F,
	  xc/xc_xbecke_roussel.F, xc/xc_xbeef.F,
	  xc/xc_xbr_pbe_lda_hole_t_c_lr.F, xc/xc_xlda_hole_t_c_lr.F,
	  xc/xc_xpbe_hole_t_c_lr.F, xc/xc_xwpbe.F, xc_adiabatic_methods.F,
	  xc_pot_saop.F, xc_write_output.F: Remove f77_blas_poison

2014-11-18 18:35  oschuett

	* [r14697] admm_dm_methods.F, admm_methods.F, almo_scf_qs.F,
	  cp_ddapc_util.F, dft_plus_u.F, dm_ls_scf_qs.F, efield_utils.F,
	  ep_methods.F, et_coupling.F, harris_force.F, harris_functional.F,
	  hfx_admm_utils.F, hirschfeld_methods.F, kg_correction.F,
	  lri_environment_methods.F, lri_optimize_ri_basis.F, mp2.F,
	  mp2_cphf.F, mp2_direct_method.F, optbas_fenv_manipulation.F,
	  population_analyses.F, qmmm_gpw_forces.F, qmmm_se_forces.F,
	  qs_collocate_density.F, qs_core_hamiltonian.F,
	  qs_dftb3_methods.F, qs_dftb_coulomb.F, qs_dftb_matrices.F,
	  qs_energy_utils.F, qs_environment_types.F, qs_epr_hyp.F,
	  qs_external_density.F, qs_force.F, qs_geminals.F,
	  qs_gspace_mixing.F, qs_initial_guess.F, qs_kpp1_env_methods.F,
	  qs_ks_apply_restraints.F, qs_ks_methods.F, qs_ks_utils.F,
	  qs_linres_current.F, qs_linres_current_utils.F,
	  qs_linres_epr_nablavks.F, qs_linres_epr_ownutils.F,
	  qs_linres_epr_utils.F, qs_linres_methods.F, qs_linres_module.F,
	  qs_linres_nmr_shift.F, qs_moments.F, qs_p_env_methods.F,
	  qs_rho_methods.F, qs_rho_types.F, qs_scf.F,
	  qs_scf_diagonalization.F, qs_scf_initialization.F,
	  qs_scf_loop_utils.F, qs_scf_output.F, qs_scf_post_dftb.F,
	  qs_scf_post_gpw.F, qs_scf_post_scptb.F, qs_scf_post_se.F,
	  qs_vxc.F, qs_wf_history_methods.F, rt_hfx_utils.F,
	  rt_propagation_methods.F, rt_propagation_utils.F,
	  rtp_admm_methods.F, scptb_core_matrix.F, scptb_ks_matrix.F,
	  se_core_matrix.F, se_fock_matrix_ga.F, se_fock_matrix_mpi.F,
	  stm_images.F, surface_dipole.F, xas_restart.F, xas_tp_scf.F,
	  xc_adiabatic_utils.F, xc_pot_saop.F, xray_diffraction.F: Make
	  qs_rho_type PRIVATE

2014-11-18 18:00  vondele

	* [r14696] ewalds.F, ewalds_multipole.F, pw/dg_rho0_types.F,
	  semi_empirical_int_gks.F: conversion fixes: how many ewald sums
	  do you need?

2014-11-18 17:49  vondele

	* [r14695] cp_ddapc_util.F: fix conversion

2014-11-18 16:26  vondele

	* [r14694] pw/pw_grids.F: use unconditionally

2014-11-18 16:13  vondele

	* [r14693] pw/pw_grids.F: more careful conversion

2014-11-18 15:56  sandermatt

	* [r14692] qs_energy.F, rt_propagation_forces.F,
	  rt_propagation_utils.F, rt_propagator_init.F: rtp: moving
	  calc_s_derivs back to utils

2014-11-18 14:34  oschuett

	* [r14689] dbcsr/data/dbcsr_datatype.F,
	  dbcsr/ops/dbcsr_csr_conversions.F: DBCSR: Remove unused file

2014-11-18 14:13  vondele

	* [r14688] dbcsr/base/dbcsr_methods.F, dbcsr/dbcsr_api.F,
	  dbcsr/dbcsr_test_csr_conversions.F,
	  dbcsr/ops/dbcsr_csr_conversions.F: Add dbcsr to distributed csr
	  conversion routines (Patrick Seewald & Hossein Bani-Hashemian).

2014-11-18 13:38  vondele

	* [r14687] common/string_table.F, dbcsr/base/dbcsr_toollib.F,
	  qs_localization_methods.F: more conversion fixes
2014-11-06 16:35  oschuett

	* [r14582] admm_dm_types.F: Fix leak

2014-11-06 15:49  oschuett

	* [r14580] admm_dm_methods.F, admm_dm_types.F, admm_methods.F,
	  admm_types.F, cp_control_types.F, cp_control_utils.F,
	  hfx_admm_utils.F, input_constants.F, input_cp2k_dft.F,
	  optbas_fenv_manipulation.F, qs_environment_types.F, qs_force.F,
	  qs_ks_methods.F, qs_ks_types.F, rtp_admm_methods.F: ADMM: Add
	  density matrix based version

2014-11-06 15:07  oschuett

	* [r14578] ma/ma_affinity.F, ma/machine_architecture.F: HWLOC: Fix
	  unused variables

2014-11-06 14:29  oschuett

	* [r14577] preconditioner.F, preconditioner_apply.F: prettify and
	  privatize

2014-11-06 14:18  oschuett

	* [r14575] ma/ma_affinity.F, ma/machine_architecture.F: HWLOC: Fix
	  USE statements

2014-11-06 13:04  fschiff

	* [r14573] input_constants.F, input_cp2k_dft.F, iterate_matrix.F,
	  preconditioner.F, preconditioner_apply.F, preconditioner_makes.F,
	  preconditioner_solvers.F, preconditioner_types.F, qs_ot.F,
	  qs_ot_types.F, qs_scf.F, qs_scf_diagonalization.F: new
	  preconditioner solver using approximate updates for the inverse

2014-11-06 10:13  jhutter

	* [r14572] input_cp2k_dft.F, qs_scf_initialization.F,
	  qs_scf_post_dftb.F, qs_scf_post_scptb.F, qs_scf_post_se.F:
	  SCF_POST routines: refactoring, print consistent charges for
	  semi-empirical methods

2014-11-04 13:14  oschuett

	* [r14568] dm_ls_scf_qs.F, hfx_admm_utils.F, mp2_cphf.F,
	  mp2_ri_grad.F, qs_collocate_density.F, qs_gspace_mixing.F,
	  qs_ks_utils.F, qs_rho_methods.F, qs_scf_post_gpw.F,
	  rtp_admm_methods.F, stm_images.F, xc_pot_saop.F: Port
	  calculate_rho_elec() onto ks_env

2014-11-04 11:15  fschiff

	* [r14566] dbcsr/vec/dbcsr_vector_operations_low.F,
	  dbcsr/vec/dbcsr_vector_operations_low__nametype1_.template,
	  dbcsr/vec/dbcsr_vector_operations_low_c.f90,
	  dbcsr/vec/dbcsr_vector_operations_low_d.f90,
	  dbcsr/vec/dbcsr_vector_operations_low_s.f90,
	  dbcsr/vec/dbcsr_vector_operations_low_z.f90: remove unused var

2014-11-04 10:20  fschiff

	* [r14565] dbcsr/vec/dbcsr_vector_operations_low.F,
	  dbcsr/vec/dbcsr_vector_operations_low__nametype1_.template,
	  dbcsr/vec/dbcsr_vector_operations_low_c.f90,
	  dbcsr/vec/dbcsr_vector_operations_low_d.f90,
	  dbcsr/vec/dbcsr_vector_operations_low_s.f90,
	  dbcsr/vec/dbcsr_vector_operations_low_z.f90: improve
	  performace/introduce OMP

2014-11-04 09:28  sandermatt

	* [r14564] rt_propagation_types.F: rtp: Fix deallocation

2014-11-04 08:43  sandermatt

	* [r14563] rt_propagation_methods.F, rt_propagation_types.F: rtp:
	  apply mixing in case the implicit propagation is not converging

2014-11-04 06:44  vondele

	* [r14561] qs_ks_qmmm_methods.F: bug fix

2014-11-03 18:57  vondele

	* [r14560] qs_dftb_matrices.F: bug fix

2014-11-03 18:34  oschuett

	* [r14559] qs_environment_types.F: Simplify qs_env: Remove unused
	  task_list_zmp

2014-11-03 18:25  oschuett

	* [r14558] mp2_gpw.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_ks_types.F, task_list_methods.F:
	  Simplify qs_env: Move task-lists into ks_env

2014-11-03 14:24  sandermatt

	* [r14556] xc/xc_ke_gga.F: kg: stop cp2k if incorrect ke_gga's are
	  used

2014-11-03 13:54  oschuett

	* [r14554] pw/ps_wavelet_fft3d.F: Make ps_wavelet_fft3d.F IMPLICIT
	  NONE

2014-11-03 13:43  oschuett

	* [r14553] dbcsr/error/dbcsr_error_handling.F,
	  mpiwrap/message__nametype1__passing.template,
	  mpiwrap/message_c_passing.f90, mpiwrap/message_d_passing.f90,
	  mpiwrap/message_i_passing.f90, mpiwrap/message_l_passing.f90,
	  mpiwrap/message_passing.F, mpiwrap/message_r_passing.f90,
	  mpiwrap/message_z_passing.f90: MPI: Add helper routines
	  mp_timeset() and mp_timestop()

2014-11-03 12:34  oschuett

	* [r14551] atom_xc.F, ipi_driver.F, motion/glbopt_callback.F,
	  motion/mdctrl_methods.F, qs_scf_diagonalization.F,
	  rt_propagation_utils.F, xc/xc_xbeef.F: Fix IMPLICIT-SAVEs

2014-11-03 12:11  jhutter

	* [r14549] qmmm_gpw_forces.F, qs_dftb_matrices.F,
	  qs_ks_qmmm_types.F: DFTB/QMMM: The following methods have been
	  implemented
	  and forces debugged: e_coupling=NONE,COULOMB,POINT_CHARGE;
	  COULOMB: direct sum over interactions using MIC;
	  POINT_CHARGE: DFTB charges interact with full (periodic) MM
	  potential;
	  POINT_CHARGE + PERIODIC: adds QM-QM periodic coupling;
	  7 regtests (DEBUG option) have been added.

2014-11-03 11:52  sandermatt

	* [r14547] rt_propagation_methods.F: rtp: some minor cleanup

2014-11-03 10:13  vondele

	* [r14545] qs_dftb_dispersion.F: fix uninit use

2014-10-31 21:56  oschuett

	* [r14542] dbcsr/PACKAGE, dbcsr/arnoldi, dbcsr/arnoldi/PACKAGE,
	  dbcsr/arnoldi/dbcsr_arnoldi.F,
	  dbcsr/arnoldi/dbcsr_arnoldi_data_manipulation__nametype1_.instantiation,
	  dbcsr/arnoldi/dbcsr_arnoldi_data_manipulation__nametype1_.template,
	  dbcsr/arnoldi/dbcsr_arnoldi_data_manipulation_c.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_data_manipulation_d.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_data_manipulation_s.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_data_manipulation_z.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_data_methods.F,
	  dbcsr/arnoldi/dbcsr_arnoldi_data_selection__nametype1_.instantiation,
	  dbcsr/arnoldi/dbcsr_arnoldi_data_selection__nametype1_.template,
	  dbcsr/arnoldi/dbcsr_arnoldi_data_selection_c.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_data_selection_d.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_data_selection_s.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_data_selection_z.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_methods.F,
	  dbcsr/arnoldi/dbcsr_arnoldi_methods_low__nametype1_.instantiation,
	  dbcsr/arnoldi/dbcsr_arnoldi_methods_low__nametype1_.template,
	  dbcsr/arnoldi/dbcsr_arnoldi_methods_low_c.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_methods_low_d.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_methods_low_s.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_methods_low_z.f90,
	  dbcsr/arnoldi/dbcsr_arnoldi_types.F, dbcsr/arnoldi/dbcsr_geev.F,
	  dbcsr/dbcsr_arnoldi.F,
	  dbcsr/dbcsr_arnoldi_data_manipulation__nametype1_.instantiation,
	  dbcsr/dbcsr_arnoldi_data_manipulation__nametype1_.template,
	  dbcsr/dbcsr_arnoldi_data_manipulation_c.f90,
	  dbcsr/dbcsr_arnoldi_data_manipulation_d.f90,
	  dbcsr/dbcsr_arnoldi_data_manipulation_s.f90,
	  dbcsr/dbcsr_arnoldi_data_manipulation_z.f90,
	  dbcsr/dbcsr_arnoldi_data_methods.F,
	  dbcsr/dbcsr_arnoldi_data_selection__nametype1_.instantiation,
	  dbcsr/dbcsr_arnoldi_data_selection__nametype1_.template,
	  dbcsr/dbcsr_arnoldi_data_selection_c.f90,
	  dbcsr/dbcsr_arnoldi_data_selection_d.f90,
	  dbcsr/dbcsr_arnoldi_data_selection_s.f90,
	  dbcsr/dbcsr_arnoldi_data_selection_z.f90,
	  dbcsr/dbcsr_arnoldi_methods.F,
	  dbcsr/dbcsr_arnoldi_methods_low__nametype1_.instantiation,
	  dbcsr/dbcsr_arnoldi_methods_low__nametype1_.template,
	  dbcsr/dbcsr_arnoldi_methods_low_c.f90,
	  dbcsr/dbcsr_arnoldi_methods_low_d.f90,
	  dbcsr/dbcsr_arnoldi_methods_low_s.f90,
	  dbcsr/dbcsr_arnoldi_methods_low_z.f90,
	  dbcsr/dbcsr_arnoldi_types.F, dbcsr/dbcsr_geev.F: Create package
	  dbcsr/arnoldi

2014-10-31 15:59  oschuett

	* [r14541] dbcsr/PACKAGE, dbcsr/dbcsr_acc_operations.F,
	  dbcsr/dbcsr_mm_accdrv.F, dbcsr/dbcsr_mm_cannon.F,
	  dbcsr/dbcsr_mm_cannon__nametype1_.instantiation,
	  dbcsr/dbcsr_mm_cannon__nametype1_.template,
	  dbcsr/dbcsr_mm_cannon_c.f90, dbcsr/dbcsr_mm_cannon_d.f90,
	  dbcsr/dbcsr_mm_cannon_s.f90, dbcsr/dbcsr_mm_cannon_z.f90,
	  dbcsr/dbcsr_mm_csr.F, dbcsr/dbcsr_mm_hostdrv.F,
	  dbcsr/dbcsr_mm_hostdrv__nametype1_.instantiation,
	  dbcsr/dbcsr_mm_hostdrv__nametype1_.template,
	  dbcsr/dbcsr_mm_hostdrv_c.f90, dbcsr/dbcsr_mm_hostdrv_d.f90,
	  dbcsr/dbcsr_mm_hostdrv_s.f90, dbcsr/dbcsr_mm_hostdrv_z.f90,
	  dbcsr/dbcsr_mm_multrec.F, dbcsr/dbcsr_mm_sched.F,
	  dbcsr/dbcsr_mm_types.F, dbcsr/dbcsr_multiply_api.F, dbcsr/mm,
	  dbcsr/mm/PACKAGE, dbcsr/mm/dbcsr_acc_operations.F,
	  dbcsr/mm/dbcsr_mm_accdrv.F, dbcsr/mm/dbcsr_mm_cannon.F,
	  dbcsr/mm/dbcsr_mm_cannon__nametype1_.instantiation,
	  dbcsr/mm/dbcsr_mm_cannon__nametype1_.template,
	  dbcsr/mm/dbcsr_mm_cannon_c.f90, dbcsr/mm/dbcsr_mm_cannon_d.f90,
	  dbcsr/mm/dbcsr_mm_cannon_s.f90, dbcsr/mm/dbcsr_mm_cannon_z.f90,
	  dbcsr/mm/dbcsr_mm_csr.F, dbcsr/mm/dbcsr_mm_hostdrv.F,
	  dbcsr/mm/dbcsr_mm_hostdrv__nametype1_.instantiation,
	  dbcsr/mm/dbcsr_mm_hostdrv__nametype1_.template,
	  dbcsr/mm/dbcsr_mm_hostdrv_c.f90, dbcsr/mm/dbcsr_mm_hostdrv_d.f90,
	  dbcsr/mm/dbcsr_mm_hostdrv_s.f90, dbcsr/mm/dbcsr_mm_hostdrv_z.f90,
	  dbcsr/mm/dbcsr_mm_multrec.F, dbcsr/mm/dbcsr_mm_sched.F,
	  dbcsr/mm/dbcsr_mm_types.F, dbcsr/mm/dbcsr_multiply_api.F,
	  dbcsr/mm/smm.F, dbcsr/smm.F: Create package dbcsr/mm

2014-10-31 15:43  oschuett

	* [r14540] dbcsr/PACKAGE, dbcsr/dbcsr_vector_operations.F,
	  dbcsr/dbcsr_vector_operations_low.F,
	  dbcsr/dbcsr_vector_operations_low__nametype1_.instantiation,
	  dbcsr/dbcsr_vector_operations_low__nametype1_.template,
	  dbcsr/dbcsr_vector_operations_low_c.f90,
	  dbcsr/dbcsr_vector_operations_low_d.f90,
	  dbcsr/dbcsr_vector_operations_low_s.f90,
	  dbcsr/dbcsr_vector_operations_low_z.f90, dbcsr/vec,
	  dbcsr/vec/PACKAGE, dbcsr/vec/dbcsr_vector_operations.F,
	  dbcsr/vec/dbcsr_vector_operations_low.F,
	  dbcsr/vec/dbcsr_vector_operations_low__nametype1_.instantiation,
	  dbcsr/vec/dbcsr_vector_operations_low__nametype1_.template,
	  dbcsr/vec/dbcsr_vector_operations_low_c.f90,
	  dbcsr/vec/dbcsr_vector_operations_low_d.f90,
	  dbcsr/vec/dbcsr_vector_operations_low_s.f90,
	  dbcsr/vec/dbcsr_vector_operations_low_z.f90: Create package
	  dbcsr/vec

2014-10-31 15:34  oschuett

	* [r14539] dbcsr/PACKAGE, dbcsr/dbcsr_blas_operations.F,
	  dbcsr/dbcsr_io.F, dbcsr/dbcsr_operations.F,
	  dbcsr/dbcsr_operations__nametype1_.instantiation,
	  dbcsr/dbcsr_operations__nametype1_.template,
	  dbcsr/dbcsr_operations_c.f90, dbcsr/dbcsr_operations_d.f90,
	  dbcsr/dbcsr_operations_s.f90, dbcsr/dbcsr_operations_z.f90,
	  dbcsr/dbcsr_transformations.F, dbcsr/ops, dbcsr/ops/PACKAGE,
	  dbcsr/ops/dbcsr_blas_operations.F, dbcsr/ops/dbcsr_io.F,
	  dbcsr/ops/dbcsr_operations.F,
	  dbcsr/ops/dbcsr_operations__nametype1_.instantiation,
	  dbcsr/ops/dbcsr_operations__nametype1_.template,
	  dbcsr/ops/dbcsr_operations_c.f90,
	  dbcsr/ops/dbcsr_operations_d.f90,
	  dbcsr/ops/dbcsr_operations_s.f90,
	  dbcsr/ops/dbcsr_operations_z.f90,
	  dbcsr/ops/dbcsr_transformations.F: Create package dbcsr/ops

2014-10-31 15:25  oschuett

	* [r14538] dbcsr/dbcsr_api.F, dbcsr/dbcsr_arnoldi.F,
	  dbcsr/dbcsr_arnoldi_methods.F, dbcsr/dbcsr_tests.F,
	  dbcsr/dbcsr_vector_operations_low.F,
	  dbcsrwrap/cp_dbcsr_interface.F, start/input_cp2k.F: prettify

2014-10-31 14:10  oschuett

	* [r14536] dbcsr/PACKAGE, dbcsr/block, dbcsr/block/PACKAGE,
	  dbcsr/block/dbcsr_block_access.F,
	  dbcsr/block/dbcsr_block_access__nametype1_.instantiation,
	  dbcsr/block/dbcsr_block_access__nametype1_.template,
	  dbcsr/block/dbcsr_block_access_c.f90,
	  dbcsr/block/dbcsr_block_access_d.f90,
	  dbcsr/block/dbcsr_block_access_s.f90,
	  dbcsr/block/dbcsr_block_access_z.f90,
	  dbcsr/block/dbcsr_block_operations.F,
	  dbcsr/block/dbcsr_block_operations__nametype1_.instantiation,
	  dbcsr/block/dbcsr_block_operations__nametype1_.template,
	  dbcsr/block/dbcsr_block_operations_c.f90,
	  dbcsr/block/dbcsr_block_operations_d.f90,
	  dbcsr/block/dbcsr_block_operations_s.f90,
	  dbcsr/block/dbcsr_block_operations_z.f90,
	  dbcsr/block/dbcsr_data_operations.F,
	  dbcsr/block/dbcsr_index_operations.F,
	  dbcsr/block/dbcsr_iterator_operations.F,
	  dbcsr/block/dbcsr_iterator_operations__nametype1_.instantiation,
	  dbcsr/block/dbcsr_iterator_operations__nametype1_.template,
	  dbcsr/block/dbcsr_iterator_operations_c.f90,
	  dbcsr/block/dbcsr_iterator_operations_d.f90,
	  dbcsr/block/dbcsr_iterator_operations_s.f90,
	  dbcsr/block/dbcsr_iterator_operations_z.f90,
	  dbcsr/block/dbcsr_work_operations.F,
	  dbcsr/block/dbcsr_work_operations__nametype1_.instantiation,
	  dbcsr/block/dbcsr_work_operations__nametype1_.template,
	  dbcsr/block/dbcsr_work_operations_c.f90,
	  dbcsr/block/dbcsr_work_operations_d.f90,
	  dbcsr/block/dbcsr_work_operations_s.f90,
	  dbcsr/block/dbcsr_work_operations_z.f90,
	  dbcsr/dbcsr_block_access.F,
	  dbcsr/dbcsr_block_access__nametype1_.instantiation,
	  dbcsr/dbcsr_block_access__nametype1_.template,
	  dbcsr/dbcsr_block_access_c.f90, dbcsr/dbcsr_block_access_d.f90,
	  dbcsr/dbcsr_block_access_s.f90, dbcsr/dbcsr_block_access_z.f90,
	  dbcsr/dbcsr_block_operations.F,
	  dbcsr/dbcsr_block_operations__nametype1_.instantiation,
	  dbcsr/dbcsr_block_operations__nametype1_.template,
	  dbcsr/dbcsr_block_operations_c.f90,
	  dbcsr/dbcsr_block_operations_d.f90,
	  dbcsr/dbcsr_block_operations_s.f90,
	  dbcsr/dbcsr_block_operations_z.f90,
	  dbcsr/dbcsr_data_operations.F, dbcsr/dbcsr_index_operations.F,
	  dbcsr/dbcsr_iterator_operations.F,
	  dbcsr/dbcsr_iterator_operations__nametype1_.instantiation,
	  dbcsr/dbcsr_iterator_operations__nametype1_.template,
	  dbcsr/dbcsr_iterator_operations_c.f90,
	  dbcsr/dbcsr_iterator_operations_d.f90,
	  dbcsr/dbcsr_iterator_operations_s.f90,
	  dbcsr/dbcsr_iterator_operations_z.f90,
	  dbcsr/dbcsr_work_operations.F,
	  dbcsr/dbcsr_work_operations__nametype1_.instantiation,
	  dbcsr/dbcsr_work_operations__nametype1_.template,
	  dbcsr/dbcsr_work_operations_c.f90,
	  dbcsr/dbcsr_work_operations_d.f90,
	  dbcsr/dbcsr_work_operations_s.f90,
	  dbcsr/dbcsr_work_operations_z.f90, dbcsr/dist/PACKAGE: Create
	  package dbcsr/block

2014-10-31 14:06  oschuett

	* [r14535] dbcsr/PACKAGE, dbcsr/dbcsr_dist_methods.F,
	  dbcsr/dbcsr_dist_operations.F, dbcsr/dbcsr_mp_methods.F,
	  dbcsr/dbcsr_mp_operations.F,
	  dbcsr/dbcsr_mp_operations__nametype1_.instantiation,
	  dbcsr/dbcsr_mp_operations__nametype1_.template,
	  dbcsr/dbcsr_mp_operations_c.f90, dbcsr/dbcsr_mp_operations_d.f90,
	  dbcsr/dbcsr_mp_operations_s.f90, dbcsr/dbcsr_mp_operations_z.f90,
	  dbcsr/dbcsr_util.F, dbcsr/dist, dbcsr/dist/dbcsr_dist_methods.F,
	  dbcsr/dist/dbcsr_dist_operations.F,
	  dbcsr/dist/dbcsr_mp_methods.F, dbcsr/dist/dbcsr_mp_operations.F,
	  dbcsr/dist/dbcsr_mp_operations__nametype1_.instantiation,
	  dbcsr/dist/dbcsr_mp_operations__nametype1_.template,
	  dbcsr/dist/dbcsr_mp_operations_c.f90,
	  dbcsr/dist/dbcsr_mp_operations_d.f90,
	  dbcsr/dist/dbcsr_mp_operations_s.f90,
	  dbcsr/dist/dbcsr_mp_operations_z.f90, dbcsr/dist/dbcsr_util.F,
	  dbcsr/dist/min_heap.F, dbcsr/min_heap.F: Create package
	  dbcsr/dist

2014-10-31 13:56  oschuett

	* [r14534] dbcsr/PACKAGE, dbcsr/array_types.F, dbcsr/base,
	  dbcsr/base/PACKAGE, dbcsr/base/array_types.F,
	  dbcsr/base/btree__nametype1__k__nametype2__v.instantiation,
	  dbcsr/base/btree__nametype1__k__nametype2__v.template,
	  dbcsr/base/btree_i8_k_cp2d_v.F, dbcsr/base/btree_i8_k_dp2d_v.F,
	  dbcsr/base/btree_i8_k_sp2d_v.F, dbcsr/base/btree_i8_k_zp2d_v.F,
	  dbcsr/base/dbcsr_array__nametype1__sort.instantiation,
	  dbcsr/base/dbcsr_array__nametype1__sort.template,
	  dbcsr/base/dbcsr_array_d_sort.F,
	  dbcsr/base/dbcsr_array_i4_sort.F,
	  dbcsr/base/dbcsr_array_i8_sort.F,
	  dbcsr/base/dbcsr_array_s_sort.F, dbcsr/base/dbcsr_config.F,
	  dbcsr/base/dbcsr_methods.F, dbcsr/base/dbcsr_toollib.F,
	  dbcsr/base/dbcsr_types.F,
	  dbcsr/btree__nametype1__k__nametype2__v.instantiation,
	  dbcsr/btree__nametype1__k__nametype2__v.template,
	  dbcsr/btree_i8_k_cp2d_v.F, dbcsr/btree_i8_k_dp2d_v.F,
	  dbcsr/btree_i8_k_sp2d_v.F, dbcsr/btree_i8_k_zp2d_v.F,
	  dbcsr/dbcsr_array__nametype1__sort.instantiation,
	  dbcsr/dbcsr_array__nametype1__sort.template,
	  dbcsr/dbcsr_array_d_sort.F, dbcsr/dbcsr_array_i4_sort.F,
	  dbcsr/dbcsr_array_i8_sort.F, dbcsr/dbcsr_array_s_sort.F,
	  dbcsr/dbcsr_config.F, dbcsr/dbcsr_methods.F,
	  dbcsr/dbcsr_toollib.F, dbcsr/dbcsr_types.F: Create package
	  dbcsr/base

2014-10-31 13:47  oschuett

	* [r14533] dbcsr/PACKAGE, dbcsr/data, dbcsr/data/PACKAGE,
	  dbcsr/data/dbcsr_data_methods.F,
	  dbcsr/data/dbcsr_data_methods_low.F,
	  dbcsr/data/dbcsr_data_methods_low__nametype1_.instantiation,
	  dbcsr/data/dbcsr_data_methods_low__nametype1_.template,
	  dbcsr/data/dbcsr_data_methods_low_c.f90,
	  dbcsr/data/dbcsr_data_methods_low_d.f90,
	  dbcsr/data/dbcsr_data_methods_low_s.f90,
	  dbcsr/data/dbcsr_data_methods_low_z.f90,
	  dbcsr/data/dbcsr_data_types.F, dbcsr/data/dbcsr_datatype.F,
	  dbcsr/data/dbcsr_mem_methods.F, dbcsr/data/dbcsr_ptr_util.F,
	  dbcsr/data/dbcsr_ptr_util__nametype1_.instantiation,
	  dbcsr/data/dbcsr_ptr_util__nametype1_.template,
	  dbcsr/data/dbcsr_ptr_util_c.f90, dbcsr/data/dbcsr_ptr_util_d.f90,
	  dbcsr/data/dbcsr_ptr_util_i.f90, dbcsr/data/dbcsr_ptr_util_l.f90,
	  dbcsr/data/dbcsr_ptr_util_s.f90, dbcsr/data/dbcsr_ptr_util_z.f90,
	  dbcsr/dbcsr_data_methods.F, dbcsr/dbcsr_data_methods_low.F,
	  dbcsr/dbcsr_data_methods_low__nametype1_.instantiation,
	  dbcsr/dbcsr_data_methods_low__nametype1_.template,
	  dbcsr/dbcsr_data_methods_low_c.f90,
	  dbcsr/dbcsr_data_methods_low_d.f90,
	  dbcsr/dbcsr_data_methods_low_s.f90,
	  dbcsr/dbcsr_data_methods_low_z.f90, dbcsr/dbcsr_data_types.F,
	  dbcsr/dbcsr_datatype.F, dbcsr/dbcsr_mem_methods.F,
	  dbcsr/dbcsr_ptr_util.F,
	  dbcsr/dbcsr_ptr_util__nametype1_.instantiation,
	  dbcsr/dbcsr_ptr_util__nametype1_.template,
	  dbcsr/dbcsr_ptr_util_c.f90, dbcsr/dbcsr_ptr_util_d.f90,
	  dbcsr/dbcsr_ptr_util_i.f90, dbcsr/dbcsr_ptr_util_l.f90,
	  dbcsr/dbcsr_ptr_util_s.f90, dbcsr/dbcsr_ptr_util_z.f90: Create
	  package dbcsr/data

2014-10-31 13:35  oschuett

	* [r14532] dbcsr/PACKAGE, dbcsr/dbcsr_error_handling.F,
	  dbcsr/error, dbcsr/error/PACKAGE,
	  dbcsr/error/dbcsr_error_handling.F: Create package dbcsr/error

2014-10-31 13:11  fschiff

	* [r14531] dbcsr/dbcsr_api.F, dbcsr/dbcsr_arnoldi.F,
	  dbcsr/dbcsr_arnoldi_data_methods.F,
	  dbcsr/dbcsr_arnoldi_methods.F,
	  dbcsr/dbcsr_arnoldi_methods_low__nametype1_.template,
	  dbcsr/dbcsr_arnoldi_methods_low_c.f90,
	  dbcsr/dbcsr_arnoldi_methods_low_d.f90,
	  dbcsr/dbcsr_arnoldi_methods_low_s.f90,
	  dbcsr/dbcsr_arnoldi_methods_low_z.f90, dbcsr/dbcsr_tests.F,
	  dbcsr/dbcsr_vector_operations_low.F,
	  dbcsr/dbcsr_vector_operations_low__nametype1_.template,
	  dbcsr/dbcsr_vector_operations_low_c.f90,
	  dbcsr/dbcsr_vector_operations_low_d.f90,
	  dbcsr/dbcsr_vector_operations_low_s.f90,
	  dbcsr/dbcsr_vector_operations_low_z.f90,
	  dbcsrwrap/cp_dbcsr_interface.F, library_tests.F,
	  start/input_cp2k.F: add library test for arnoldi and timings for
	  the code

2014-10-31 11:13  jhutter

	* [r14530] qs_dftb_matrices.F: DFTB/QMMM small bug fix and new
	  coordinates for test examples

2014-10-31 08:57  sandermatt

	* [r14529] rt_propagation_output.F: rtp: add dipole calculation to
	  linear scaling part

2014-10-30 21:00  oschuett

	* [r14528] dbcsr/dbcsr_data_methods.F,
	  dbcsr/dbcsr_data_methods_low.F,
	  dbcsr/dbcsr_data_methods_low__nametype1_.template,
	  dbcsr/dbcsr_data_methods_low_c.f90,
	  dbcsr/dbcsr_data_methods_low_d.f90,
	  dbcsr/dbcsr_data_methods_low_s.f90,
	  dbcsr/dbcsr_data_methods_low_z.f90,
	  dbcsr/dbcsr_data_operations.F, dbcsr/dbcsr_data_types.F,
	  dbcsr/dbcsr_mem_methods.F, dbcsr/dbcsr_operations.F,
	  dbcsr/dbcsr_ptr_util.F, dbcsr/dbcsr_transformations.F,
	  dbcsr/dbcsr_types.F, dbcsr/dbcsr_work_operations.F: DBCSR: Create
	  module dbcsr_data_types

2014-10-30 18:44  oschuett

	* [r14527] dbcsrwrap/cp_dbcsr_interface.F: prettify

2014-10-30 18:29  oschuett

	* [r14526] dbcsr/dbcsr_lib.F, dbcsr/dbcsr_multiply_api.F: DBCSR:
	  Improve dbcsr_multiply_api.F

2014-10-30 18:28  oschuett

	* [r14525] dbcsr/dbcsr_arnoldi.F, dbcsr/dbcsr_arnoldi_methods.F:
	  prettify

2014-10-30 17:24  fschiff

	* [r14524] dbcsr/dbcsr_api.F, dbcsr/dbcsr_arnoldi.F,
	  dbcsr/dbcsr_arnoldi_data_manipulation__nametype1_.instantiation,
	  dbcsr/dbcsr_arnoldi_data_manipulation__nametype1_.template,
	  dbcsr/dbcsr_arnoldi_data_manipulation_c.f90,
	  dbcsr/dbcsr_arnoldi_data_manipulation_d.f90,
	  dbcsr/dbcsr_arnoldi_data_manipulation_s.f90,
	  dbcsr/dbcsr_arnoldi_data_manipulation_z.f90,
	  dbcsr/dbcsr_arnoldi_data_methods.F,
	  dbcsr/dbcsr_arnoldi_data_selection__nametype1_.instantiation,
	  dbcsr/dbcsr_arnoldi_data_selection__nametype1_.template,
	  dbcsr/dbcsr_arnoldi_data_selection_c.f90,
	  dbcsr/dbcsr_arnoldi_data_selection_d.f90,
	  dbcsr/dbcsr_arnoldi_data_selection_s.f90,
	  dbcsr/dbcsr_arnoldi_data_selection_z.f90,
	  dbcsr/dbcsr_arnoldi_methods.F,
	  dbcsr/dbcsr_arnoldi_methods_low__nametype1_.instantiation,
	  dbcsr/dbcsr_arnoldi_methods_low__nametype1_.template,
	  dbcsr/dbcsr_arnoldi_methods_low_c.f90,
	  dbcsr/dbcsr_arnoldi_methods_low_d.f90,
	  dbcsr/dbcsr_arnoldi_methods_low_s.f90,
	  dbcsr/dbcsr_arnoldi_methods_low_z.f90,
	  dbcsr/dbcsr_arnoldi_types.F,
	  dbcsr/dbcsr_array__nametype1__sort.instantiation,
	  dbcsr/dbcsr_array_d_sort.F, dbcsr/dbcsr_array_s_sort.F,
	  dbcsr/dbcsr_geev.F, dbcsr/dbcsr_toollib.F, dbcsr/dbcsr_types.F,
	  dbcsrwrap/cp_dbcsr_interface.F: arnoldi method for eigenvalue and
	  eigenvector computation of sparse matrices (s/d/z/c)

2014-10-30 17:09  oschuett

	* [r14523] dbcsr/dbcsr_block_access.F, dbcsr/dbcsr_io.F,
	  dbcsr/dbcsr_methods.F, dbcsr/dbcsr_operations.F,
	  dbcsr/dbcsr_transformations.F, dbcsr/dbcsr_util.F: DBCSR: Replace
	  dbcsr_get_data_size_referenced() with
	  dbcsr_data_get_size_referenced()

2014-10-30 16:47  oschuett

	* [r14522] dbcsr/dbcsr_methods.F: DBCSR: Remove unnecessary
	  INTERFACEs

2014-10-30 16:40  oschuett

	* [r14521] dbcsr/dbcsr_data_methods.F, dbcsr/dbcsr_methods.F,
	  dbcsr/dbcsr_operations.F, dbcsr/dbcsr_transformations.F,
	  dbcsr/dbcsr_work_operations.F: Move dbcsr_switch_data_area() into
	  dbcsr_data_methods

2014-10-30 16:31  oschuett

	* [r14520] dbcsr/dbcsr_dist_methods.F, dbcsr/dbcsr_methods.F,
	  dbcsr/dbcsr_mp_methods.F: Move init/release routines into
	  dbcsr_methods

2014-10-30 16:08  oschuett

	* [r14519] dbcsr/dbcsr_api.F, dbcsr/dbcsr_methods.F,
	  dbcsr/dbcsr_mm_cannon.F, dbcsr/dbcsr_operations.F,
	  dbcsr/dbcsr_test_add.F, dbcsr/dbcsr_test_multiply.F,
	  dbcsr/dbcsr_vector_operations.F,
	  dbcsr/dbcsr_vector_operations_low.F: Move high-level routines
	  from dbcsr_methods into dbcsr_operations

2014-10-30 16:07  oschuett

	* [r14518] cp_ddapc_types.F, qmmm_per_elpot.F, qs_environment.F,
	  qs_main.F: prettify

2014-10-30 15:28  oschuett

	* [r14516] dbcsr/dbcsr_api.F, dbcsr/dbcsr_block_access.F,
	  dbcsr/dbcsr_dist_methods.F, dbcsr/dbcsr_dist_operations.F,
	  dbcsr/dbcsr_index_operations.F, dbcsr/dbcsr_io.F,
	  dbcsr/dbcsr_iterator_operations.F, dbcsr/dbcsr_methods.F,
	  dbcsr/dbcsr_mm_cannon.F, dbcsr/dbcsr_mm_multrec.F,
	  dbcsr/dbcsr_operations.F, dbcsr/dbcsr_performance_multiply.F,
	  dbcsr/dbcsr_test_add.F, dbcsr/dbcsr_test_methods.F,
	  dbcsr/dbcsr_test_multiply.F, dbcsr/dbcsr_tests.F,
	  dbcsr/dbcsr_transformations.F, dbcsr/dbcsr_util.F,
	  dbcsr/dbcsr_vector_operations.F,
	  dbcsr/dbcsr_vector_operations_low.F,
	  dbcsr/dbcsr_work_operations.F: DBCSR: Create module
	  dbcsr_dist_methods

2014-10-30 15:02  jhutter

	* [r14515] cp_ddapc_types.F, input_cp2k_qmmm.F, qmmm_create.F,
	  qmmm_init.F, qmmm_per_elpot.F, qmmm_types.F, qs_dftb_coulomb.F,
	  qs_dftb_matrices.F, qs_environment.F, qs_main.F: DFTB/QMMM: Full
	  periodic coupling, new regtest

2014-10-30 15:01  oschuett

	* [r14514] dbcsr/dbcsr_api.F, dbcsr/dbcsr_block_access.F,
	  dbcsr/dbcsr_dist_operations.F, dbcsr/dbcsr_io.F,
	  dbcsr/dbcsr_methods.F, dbcsr/dbcsr_mm_cannon.F,
	  dbcsr/dbcsr_mp_methods.F, dbcsr/dbcsr_mp_operations.F,
	  dbcsr/dbcsr_operations.F, dbcsr/dbcsr_performance_driver.F,
	  dbcsr/dbcsr_test_driver.F, dbcsr/dbcsr_test_methods.F,
	  dbcsr/dbcsr_tests.F, dbcsr/dbcsr_transformations.F,
	  dbcsr/dbcsr_util.F: DBCSR: Create module dbcsr_mp_methods

2014-10-30 14:39  oschuett

	* [r14513] dbcsr/dbcsr_operations.F,
	  dbcsr/dbcsr_operations__nametype1_.instantiation,
	  dbcsr/dbcsr_operations__nametype1_.template,
	  dbcsr/dbcsr_operations_c.f90, dbcsr/dbcsr_operations_d.f90,
	  dbcsr/dbcsr_operations_low.F,
	  dbcsr/dbcsr_operations_low__nametype1_.instantiation,
	  dbcsr/dbcsr_operations_low__nametype1_.template,
	  dbcsr/dbcsr_operations_low_c.f90,
	  dbcsr/dbcsr_operations_low_d.f90,
	  dbcsr/dbcsr_operations_low_s.f90,
	  dbcsr/dbcsr_operations_low_z.f90, dbcsr/dbcsr_operations_s.f90,
	  dbcsr/dbcsr_operations_z.f90: DBCSR: Rename
	  dbcsr_operations_low.F -> dbcsr_operations.F

2014-10-30 14:32  oschuett

	* [r14512] dbcsr/dbcsr_api.F, dbcsr/dbcsr_multiply_api.F,
	  dbcsr/dbcsr_operations.F, dbcsr/dbcsr_performance_multiply.F,
	  dbcsr/dbcsr_test_multiply.F, dbcsr/dbcsr_tests.F: DBCSR: Create
	  module dbcsr_multiply_api

2014-10-30 14:27  oschuett

	* [r14511] dbcsr/dbcsr_api.F, dbcsr/dbcsr_lib.F,
	  dbcsr/dbcsr_operations.F, dbcsr/dbcsr_performance_driver.F,
	  dbcsr/dbcsr_test_driver.F: DBCSR: Create module dbcsr_lib

2014-10-30 14:22  oschuett

	* [r14510] dbcsr/dbcsr_operations.F: DBCSR: Remove unused routine
	  dbcsr_lanczos(), for real now

2014-10-30 14:21  oschuett

	* [r14509] dbcsr/dbcsr_api.F, dbcsr/dbcsr_operations.F,
	  dbcsr/dbcsr_performance_driver.F,
	  dbcsr/dbcsr_performance_multiply.F, dbcsr/dbcsr_test_driver.F,
	  dbcsr/dbcsr_test_multiply.F, dbcsr/dbcsr_tests.F: Revert previous
	  commit

2014-10-30 14:17  oschuett

	* [r14508] dbcsr/dbcsr_api.F, dbcsr/dbcsr_operations.F,
	  dbcsr/dbcsr_performance_driver.F,
	  dbcsr/dbcsr_performance_multiply.F, dbcsr/dbcsr_test_driver.F,
	  dbcsr/dbcsr_test_multiply.F, dbcsr/dbcsr_tests.F: DBCSR: Remove
	  unused routine dbcsr_lanczos()

2014-10-30 09:28  oschuett

	* [r14501] dbcsr/btree__nametype1__k__nametype2__v.template,
	  dbcsr/btree_i8_k_cp2d_v.F, dbcsr/btree_i8_k_dp2d_v.F,
	  dbcsr/btree_i8_k_sp2d_v.F, dbcsr/btree_i8_k_zp2d_v.F,
	  dbcsr/dbcsr_api.F, dbcsr/min_heap.F,
	  hfx_compression_core_methods.F, kg_min_heap.F,
	  metadyn_tools/graph_methods.F, metadyn_tools/graph_utils.F,
	  motion/mdctrl_methods.F, pw/fft/fft_lib.F, pw/fft/fft_plan.F,
	  pw/fft/fftw3_lib.F, xc/xc_input_constants.F: Make all modules
	  PRIVATE

2014-10-30 06:38  mkrack

	* [r14499] qs_environment_methods.F: Prettify

2014-10-29 18:26  jhutter

	* [r14498] qs_environment_methods.F: BUG FIX: DFTB/NDDO/SCPTB
	  update Ewald PW environment
	  in case of a cell change (NPT ensemble).
	  Reset 5 (DFTB) regtests

2014-10-29 15:22  sandermatt

	* [r14496] input_cp2k_xc.F: changing default Kim-Gordon KE_GGA
	  functional and marking the ones that are not producing correct
	  results

2014-10-29 08:36  jhutter

	* [r14494] pair_potential.F, qmmm_init.F, qs_dftb_matrices.F:
	  Initialize pointer in DFTB/QMMMM and some printing changes

2014-10-28 14:55  sandermatt

	* [r14493] rt_propagation_utils.F: emd: fix bug in linear scaling
	  rt_restart

2014-10-28 11:31  jhutter

	* [r14492] qs_dftb_matrices.F: DFTB/QMMM define erfc

2014-10-28 11:09  jhutter

	* [r14491] input_cp2k_qmmm.F, qmmm_elpot.F, qmmm_gpw_energy.F,
	  qmmm_gpw_forces.F, qmmm_init.F, qmmm_per_elpot.F,
	  qmmm_se_energy.F, qs_dftb_matrices.F, spme.F: DFTB/QMMM clean up
	  of code

2014-10-28 10:35  jhutter

	* [r14490] input_constants.F, input_cp2k_qmmm.F, qmmm_elpot.F,
	  qmmm_gpw_energy.F, qmmm_gpw_forces.F, qmmm_init.F,
	  qmmm_per_elpot.F, qmmm_se_energy.F, qs_dftb_matrices.F, spme.F:
	  DFTB/QMMM: more elctronic couplings

2014-10-28 08:29  agloess

	* [r14489] dbcsr/libsmm_acc/libclsmm/PACKAGE,
	  dbcsr/libsmm_acc/libclsmm/kernels/clsmm_common.cl,
	  dbcsr/libsmm_acc/libclsmm/kernels/clsmm_common.h,
	  dbcsr/libsmm_acc/libclsmm/kernels/clsmm_dnt_largeDB.cl,
	  dbcsr/libsmm_acc/libclsmm/kernels/clsmm_transpose.cl,
	  dbcsr/libsmm_acc/libclsmm/libclsmm.c: Add debug options, cleanup
	  code, and improve kernel performance.

2014-10-28 08:27  agloess

	* [r14488] acc/opencl/acc_opencl_mem.c,
	  acc/opencl/acc_opencl_mem.h, acc/opencl/kernels,
	  acc/opencl/kernels/cl_memset_zero.cl: Add device C-zeroing and
	  remove blocking data transfers.

2014-10-28 08:24  agloess

	* [r14487] acc/opencl/acc_opencl_dev.c,
	  acc/opencl/acc_opencl_event.c, acc/opencl/acc_opencl_stream.c:
	  Remove most "extern C" linkage specifications.

2014-10-27 20:07  agloess

	* [r14486] acc/acc_devmem.F: BugFix: Correct mismatch of start- and
	  end-index for zeroing.

2014-10-27 08:46  sandermatt

	* [r14482] dbcsr/dbcsr_api.F, dbcsr/dbcsr_vector_operations.F,
	  dbcsr/dbcsr_vector_operations_low.F,
	  dbcsrwrap/cp_dbcsr_interface.F: prettify, remove
	  UNMATCHED_PROCEDURE_ARGUMENTS, added implicit none

2014-10-24 16:05  fschiff

	* [r14481] dbcsr/dbcsr_api.F, dbcsr/dbcsr_vector_operations.F,
	  dbcsr/dbcsr_vector_operations_low.F,
	  dbcsr/dbcsr_vector_operations_low__nametype1_.instantiation,
	  dbcsr/dbcsr_vector_operations_low__nametype1_.template,
	  dbcsr/dbcsr_vector_operations_low_c.f90,
	  dbcsr/dbcsr_vector_operations_low_d.f90,
	  dbcsr/dbcsr_vector_operations_low_s.f90,
	  dbcsr/dbcsr_vector_operations_low_z.f90,
	  dbcsrwrap/cp_dbcsr_interface.F,
	  dbcsrwrap/cp_dbcsr_interface__nametype1_.template,
	  dbcsrwrap/cp_dbcsr_interface_c.f90,
	  dbcsrwrap/cp_dbcsr_interface_d.f90,
	  dbcsrwrap/cp_dbcsr_interface_s.f90,
	  dbcsrwrap/cp_dbcsr_interface_z.f90: Implementation of a dbcsr
	  matrix evctor framework, not yet complete but usable

2014-10-24 13:34  vondele

	* [r14475] distribution_methods.F, distribution_optimize.F,
	  input_constants.F, input_cp2k_distribution.F: remove untested and
	  useless distribute_2d_monte_carlo

2014-10-24 13:02  vondele

	* [r14474] input_cp2k_dft.F, qs_conductivity.F,
	  qs_core_hamiltonian.F, qs_scf_post_gpw.F, qs_scf_post_se.F:
	  remove untested optical_conductivity

2014-10-24 12:41  vondele

	* [r14473] scp_environment_types.F, scp_force_types.F: remove
	  unused force component

2014-10-23 15:38  oschuett

	* [r14472] hfx_admm_utils.F, motion/rt_propagation.F,
	  qs_environment_types.F, qs_ks_methods.F, qs_ks_types.F,
	  qs_rho_types.F, rt_hfx_utils.F, rt_propagation_methods.F,
	  rt_propagation_types.F, rtp_admm_methods.F: RTP: Move imaginary
	  parts next to their real parts.

2014-10-23 11:04  oschuett

	* [r14468] kpoint_methods.F: Convert cp_fm_gemm() into cp_gemm()

2014-10-22 13:50  sandermatt

	* [r14464] input_cp2k_dft.F: rtp: changing default number of
	  MCWEENY_MAX_ITER input parameter

2014-10-22 08:38  mkrack

	* [r14461] particle_methods.F: Print correct charges for core-shell
	  atoms

2014-10-22 08:24  sandermatt

	* [r14459] qs_diis.F: remove UNKNOWN_DOXYGEN_COMMENT

2014-10-22 07:52  jhutter

	* [r14458] qs_dftb_matrices.F: Deallocate work array (DFTB/QMMM)

2014-10-21 19:19  vondele

	* [r14455] dbcsrwrap/cp_dbcsr_interface.F, dm_ls_scf.F,
	  dm_ls_scf_types.F, input_cp2k_ls.F, qs_diis.F, qs_diis_types.F:
	  LS+DIIS (Fredy Aquino).

2014-10-21 16:24  oschuett

	* [r14454] input_cp2k_atom.F, input_cp2k_dft.F,
	  input_cp2k_global.F, input_cp2k_mp2.F, input_cp2k_poisson.F,
	  input_cp2k_xc.F: Input Description Change (Tomislav Subic)

2014-10-21 16:08  oschuett

	* [r14453] pw/pw_types.F: Fix ref-count error in pw_types

2014-10-21 16:07  oschuett

	* [r14452] qs_dftb_matrices.F: pretty

2014-10-21 12:21  jhutter

	* [r14451] qmmm_gpw_energy.F, qmmm_gpw_forces.F, qmmm_init.F,
	  qs_dftb_matrices.F, qs_scf_output.F: DFTB/QMMM: first step of
	  implementation.
	  Mechanical coupling and simple non-periodic Coulomb coupling
	  4 new regtests

2014-10-20 11:40  oschuett

	* [r14449] almo_scf.F, mscfg_methods.F, qs_environment_types.F,
	  qs_subsys_methods.F: pretty

2014-10-20 06:45  jhutter

	* [r14447] almo_scf.F, almo_scf_methods.F, almo_scf_optimizer.F,
	  almo_scf_qs.F, almo_scf_types.F, atom_kind_orbitals.F,
	  common/bibliography.F, dbcsrwrap/cp_dbcsr_interface.F,
	  input_constants.F, input_cp2k_almo.F, input_cp2k_dft.F,
	  mp2_ri_gpw.F, mscfg_methods.F, mscfg_types.F,
	  qs_environment_types.F, qs_initial_guess.F, qs_kind_types.F,
	  qs_subsys_methods.F, start/cp2k_runs.F,
	  subsys/molecule_types_new.F: ALMO Update (Rustam Z. Khaliullin):
	  fragments with charges,
	  major revision of AMLO keywords,
	  single-molecule loop to bootstrap calculations on complex
	  systems,
	  frozen term for the ALMO energy decomposition analysis,
	  improved convergence of the PCG algorithm,
	  bug fixes for cases R_cutoff > R_cell/2,
	  small quadratic overhead removed,
	  initial extension to open-shell fragments
	  some new regtests
	  

2014-10-19 11:10  oschuett

	* [r14446] _el_typename__list_types.instantiation,
	  _el_typename__list_types.template,
	  subsys/_el_typename__list_types.instantiation,
	  subsys/_el_typename__list_types.template: Move list_types
	  template into subsys

2014-10-18 20:54  vondele

	* [r14444] qs_ks_methods.F: fix uninit bug

2014-10-18 12:50  oschuett

	* [r14442] PACKAGE, atomic_kind_list_types.F, atomic_kind_types.F,
	  atprop_types.F, cell_types.F, colvar_types.F, cp_subsys_types.F,
	  damping_dipole_types.F, external_potential_types.F,
	  force_field_kind_types.F, mol_kind_new_list_types.F,
	  mol_new_list_types.F, molecule_kind_types.F,
	  molecule_types_new.F, motion/PACKAGE, multipole_types.F,
	  particle_list_types.F, particle_types.F, shell_potential_types.F,
	  subsys, subsys/PACKAGE, subsys/atomic_kind_list_types.F,
	  subsys/atomic_kind_types.F, subsys/atprop_types.F,
	  subsys/cell_types.F, subsys/colvar_types.F,
	  subsys/cp_subsys_types.F, subsys/damping_dipole_types.F,
	  subsys/external_potential_types.F,
	  subsys/force_field_kind_types.F,
	  subsys/mol_kind_new_list_types.F, subsys/mol_new_list_types.F,
	  subsys/molecule_kind_types.F, subsys/molecule_types_new.F,
	  subsys/multipole_types.F, subsys/particle_list_types.F,
	  subsys/particle_types.F, subsys/shell_potential_types.F,
	  subsys/virial_types.F, swarm/PACKAGE, tmc/PACKAGE,
	  virial_types.F: Create subsys package

2014-10-18 12:32  oschuett

	* [r14441] cp_output_handling.F, input/cp_output_handling.F: Move
	  cp_output_handling.F into input package (despite it's name)

2014-10-18 12:25  oschuett

	* [r14440] cp_output_handling.F, dft_plus_u.F, environment.F,
	  force_env_methods.F, input_constants.F, input_cp2k_almo.F,
	  input_cp2k_atom.F, input_cp2k_atprop.F,
	  input_cp2k_binary_restarts.F, input_cp2k_colvar.F,
	  input_cp2k_constraints.F, input_cp2k_dft.F,
	  input_cp2k_distribution.F, input_cp2k_eip.F,
	  input_cp2k_force_eval.F, input_cp2k_free_energy.F,
	  input_cp2k_global.F, input_cp2k_hfx.F, input_cp2k_ls.F,
	  input_cp2k_mixed.F, input_cp2k_mm.F, input_cp2k_motion_print.F,
	  input_cp2k_mp2.F, input_cp2k_neb.F, input_cp2k_poisson.F,
	  input_cp2k_properties_dft.F, input_cp2k_qmmm.F,
	  input_cp2k_resp.F, input_cp2k_subsys.F, input_cp2k_thermostats.F,
	  input_cp2k_xc.F, input_optimize_input.F, motion/helium_methods.F,
	  motion/input_cp2k_barostats.F, motion/input_cp2k_md.F,
	  motion/input_cp2k_vib.F, optbas_fenv_manipulation.F,
	  start/input_cp2k.F, start/input_cp2k_motion.F,
	  swarm/glbopt_input.F, swarm/swarm_input.F: Make
	  cp_output_handling.F independent from input_constants.F

2014-10-18 12:23  oschuett

	* [r14439] cell_methods.F, cell_types.F, constraint_fxd.F,
	  input_constants.F, input_cp2k_constraints.F,
	  input_cp2k_poisson.F, input_cp2k_qmmm.F, input_cp2k_subsys.F,
	  molecule_kind_types.F, motion/md_vel_utils.F,
	  pw_poisson_read_input.F, qs_resp.F, restraint.F,
	  thermostat_mapping.F, topology_constraint_util.F: Move use_perd
	  constants from input_constants.F into cell_types.F

2014-10-18 12:20  oschuett

	* [r14438] force_fields.F, force_fields_all.F, force_fields_ext.F,
	  force_fields_input.F, force_fields_util.F, input_constants.F,
	  input_cp2k_mm.F, mol_force.F, topology_connectivity_util.F: Move
	  do_ff constants from input_constants.F into
	  force_field_kind_types.F

2014-10-18 12:18  oschuett

	* [r14437] cell_methods.F, cell_types.F, input_constants.F,
	  input_cp2k_subsys.F, motion/cell_opt_utils.F: Move cell_sym
	  constants from input_constants.F into cell_types.F

2014-10-18 12:15  oschuett

	* [r14436] input_constants.F, input_cp2k_poisson.F,
	  multipole_types.F, qmmm_se_energy.F, qmmm_se_forces.F,
	  qs_environment.F, se_fock_matrix_coulomb_ga.F,
	  se_fock_matrix_coulomb_mpi.F, se_fock_matrix_exchange.F,
	  semi_empirical_int_ana.F, semi_empirical_int_gks.F,
	  semi_empirical_int_num.F, semi_empirical_types.F: Make
	  multipole_types.F independent from input_constants.F

2014-10-18 12:13  oschuett

	* [r14435] colvar_methods.F, colvar_types.F, input_constants.F,
	  input_cp2k_colvar.F, motion/barostat_types.F,
	  motion/input_cp2k_barostats.F, motion/integrator_utils.F: Move
	  colvar_check_points() from colvar_types.F into colvar_methods.F

2014-10-18 12:11  oschuett

	* [r14434] molecule_kind_types.F, qs_subsys_methods.F: Move
	  num_ao_el_per_molecule() from molecule_kind_types.F into
	  qs_subsys_methods.F

2014-10-18 12:09  oschuett

	* [r14433] cp_dbcsr_output.F, dft_plus_u.F, kg_tnadd_mat.F,
	  mp2_gpw.F, particle_methods.F, particle_types.F,
	  population_analyses.F, qs_dftb_matrices.F, qs_efield_berry.F,
	  qs_initial_guess.F, qs_linres_current.F,
	  qs_linres_current_utils.F, qs_linres_issc_utils.F,
	  qs_linres_op.F, qs_loc_methods.F, qs_overlap.F,
	  qs_p_sparse_psi.F, scp_environment.F, xas_methods.F,
	  xas_tp_scf.F: Move get_particle_set() from particle_types.F into
	  particle_methods.F

2014-10-18 12:07  oschuett

	* [r14432] almo_scf_qs.F, atoms_input.F, cell_methods.F,
	  cell_types.F, colvar_methods.F, cp_ddapc_types.F,
	  cp_subsys_methods.F, cp_subsys_types.F, distribution_methods.F,
	  efield_utils.F, eip_environment.F, eip_environment_types.F,
	  eip_silicon.F, ewald_spline_util.F, ewalds_multipole.F,
	  ewalds_multipole_debug.F, ewalds_multipole_debug.h,
	  f77_interface.F, fist_environment.F, fist_environment_types.F,
	  fist_force.F, fist_intra_force.F, fist_neighbor_list_control.F,
	  fist_neighbor_list_types.F, fist_neighbor_lists.F,
	  fist_nonbond_env_types.F, fist_nonbond_force.F,
	  force_env_methods.F, fp_methods.F, helium_io.F,
	  hfx_derivatives.F, hfx_energy_potential.F,
	  hfx_libint_interface.F, hfx_pair_list_methods.F, hfx_types.F,
	  input_restart_force_eval.F, ipi_driver.F, library_tests.F,
	  lri_environment_methods.F, manybody_siepmann.F,
	  mixed_environment.F, mixed_environment_types.F, moments_utils.F,
	  motion/bfgs_optimizer.F, motion/cell_opt_types.F,
	  motion/cell_opt_utils.F, motion/gopt_f77_methods.F,
	  motion/gopt_f_methods.F, motion/helium_methods.F,
	  motion/integrator.F, motion/mc_control.F,
	  motion/mc_coordinates.F, motion/mc_ensembles.F,
	  motion/mc_ge_moves.F, motion/mc_moves.F, motion/mc_types.F,
	  motion/md_energies.F, motion/md_run.F, mp2_ri_gpw.F,
	  mp2_ri_grad.F, multipole_types.F, optimize_input.F,
	  particle_methods.F, pme_tools.F, qmmm_create.F,
	  qmmm_force_mixing.F, qmmm_gpw_energy.F, qmmm_gpw_forces.F,
	  qmmm_image_charge.F, qmmm_init.F, qmmm_se_energy.F,
	  qmmm_se_forces.F, qmmm_util.F, qs_collocate_density.F,
	  qs_core_energies.F, qs_dftb3_methods.F, qs_dftb_coulomb.F,
	  qs_dispersion_pairpot.F, qs_efield_berry.F, qs_elec_field.F,
	  qs_environment.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_epr_hyp.F, qs_external_potential.F,
	  qs_fermi_contact.F, qs_integrate_potential_product.F,
	  qs_integrate_potential_single.F, qs_ks_types.F,
	  qs_linres_atom_current.F, qs_linres_current.F,
	  qs_linres_current_utils.F, qs_linres_issc_utils.F,
	  qs_linres_nmr_shift.F, qs_linres_op.F, qs_loc_methods.F,
	  qs_loc_molecules.F, qs_loc_types.F, qs_loc_utils.F, qs_moments.F,
	  qs_neighbor_lists.F, qs_operators_ao.F, qs_pdos.F, qs_resp.F,
	  qs_rho0_ggrid.F, qs_scf_post_dftb.F, qs_scf_post_gpw.F,
	  qs_spin_orbit.F, qs_subsys_methods.F, qs_subsys_types.F,
	  scptb_ks_matrix.F, se_fock_matrix_coulomb_ga.F, se_ga_tools.F,
	  semi_empirical_utils.F, spme.F, subcell_types.F,
	  task_list_methods.F, tmc/tmc_analysis.F, tmc/tmc_calculations.F,
	  tmc/tmc_master.F, tmc/tmc_moves.F, tmc/tmc_worker.F, topology.F,
	  topology_cif.F, topology_cp2k.F, topology_generate_util.F,
	  topology_pdb.F, topology_types.F, topology_xtl.F, xas_methods.F,
	  xas_tp_scf.F, xray_diffraction.F: Move low-level routines from
	  cell_methods.F into cell_types.F

2014-10-18 12:03  oschuett

	* [r14431] cp2k_debug.F, eip_environment.F, fist_environment.F,
	  motion/gopt_f77_methods.F, motion/gopt_f_methods.F,
	  motion/mc_ensembles.F, motion/mc_ge_moves.F,
	  motion/md_energies.F, motion/neb_io.F, motion/pint_io.F,
	  motion/vibrational_analysis.F, motion_utils.F,
	  particle_methods.F, particle_types.F, qmmm_util.F,
	  qs_environment.F, qs_loc_methods.F, swarm/glbopt_master.F,
	  swarm/glbopt_mincrawl.F: Move high-level routines from
	  particle_types.F into new particle_methods.F

2014-10-18 12:01  oschuett

	* [r14430] colvar_types.F, colvar_utils.F, topology.F,
	  topology_constraint_util.F: Move post_process_colvar() from
	  colvar_types.F into colvar_utils.F

2014-10-18 12:00  oschuett

	* [r14429] force_field_kind_types.F, force_field_types.F,
	  force_fields_all.F, force_fields_util.F, molecule_kind_types.F:
	  Move force field kind types into separate module

2014-10-18 11:52  oschuett

	* [r14428] input_cp2k_barostats.F, input_cp2k_md.F,
	  motion/input_cp2k_barostats.F, motion/input_cp2k_md.F: Move
	  input_cp2k_barostats.F and input_cp2k_md.F into motion package

2014-10-17 08:54  oschuett

	* [r14427] qs_ks_methods.F: Remove doxify warnings

2014-10-16 15:04  oschuett

	* [r14426] almo_scf_qs.F, dm_ls_scf_qs.F, ep_methods.F,
	  motion/rt_propagation.F, optbas_fenv_manipulation.F,
	  qs_dftb_matrices.F, qs_energy.F, qs_energy_utils.F, qs_force.F,
	  qs_initial_guess.F, qs_kpp1_env_methods.F, qs_ks_methods.F,
	  qs_p_env_methods.F, qs_scf.F, qs_scf_diagonalization.F,
	  qs_scf_loop_utils.F, qs_scf_post_gpw.F, qs_scf_post_scptb.F,
	  qs_scf_post_se.F, qs_tddfpt_module.F, rt_propagation_methods.F,
	  rt_propagator_init.F, scptb_ks_matrix.F,
	  se_fock_matrix_control.F, se_fock_matrix_ga.F,
	  se_fock_matrix_mpi.F, xas_tp_scf.F: Simplify qs_ks_update_qs_env

2014-10-16 12:00  oschuett

	* [r14425] admm_methods.F, harris_force.F, harris_functional.F,
	  kg_correction.F, optbas_fenv_manipulation.F, optimize_basis.F,
	  qmmm_se_energy.F, qs_core_hamiltonian.F, qs_kinetic.F,
	  qs_ks_methods.F, qs_linres_epr_nablavks.F, qs_overlap.F,
	  qs_vxc.F, rt_propagation_utils.F, rtp_admm_methods.F,
	  scptb_core_matrix.F, se_core_matrix.F, xc_adiabatic_utils.F: Port
	  qs_vxc_create, build_overlap_matrix, and build_kinetic_matrix to
	  ks_env

2014-10-16 08:36  jhutter

	* [r14424] mulliken.F: Some cleaning and trapping of undefined
	  states.

2014-10-16 05:44  vondele

	* [r14423] cp_ddapc.F: valgrind/gcc workaround

2014-10-15 17:23  dorotheagolze

	* [r14422] qmmm_image_charge.F, qs_collocate_density.F: fixing
	  comments for image charges

2014-10-15 16:22  oschuett

	* [r14421] qs_environment.F, qs_environment_types.F, qs_ks_types.F,
	  qs_subsys_types.F, rt_propagator_init.F: Simplify qs_env: Move
	  nlectron_total and nelectron_spin into qs_subsys

2014-10-15 15:05  oschuett

	* [r14420] qs_environment_types.F: Remove doxify warning

2014-10-15 14:00  oschuett

	* [r14418] cp_ddapc_forces.F, cp_ddapc_util.F, dft_plus_u.F,
	  dkh_main.F, efield_utils.F, ep_methods.F, et_coupling.F,
	  harris_force.F, kg_environment.F, molecular_states.F, mp2.F,
	  mp2_ri_grad.F, optbas_fenv_manipulation.F, optimize_basis.F,
	  population_analyses.F, preconditioner.F, qmmm_gpw_energy.F,
	  qmmm_gpw_forces.F, qs_energy_utils.F, qs_environment.F,
	  qs_environment_methods.F, qs_environment_types.F, qs_force.F,
	  qs_initial_guess.F, qs_ks_methods.F, qs_ks_types.F,
	  qs_loc_utils.F, qs_main.F, qs_moments.F, qs_p_env_methods.F,
	  qs_rho_atom_methods.F, qs_scf.F, qs_scf_diagonalization.F,
	  qs_scf_initialization.F, qs_scf_loop_utils.F, qs_scf_post_gpw.F,
	  qs_scf_post_scptb.F, qs_scf_post_se.F, qs_tddfpt_eigensolver.F,
	  qs_tddfpt_types.F, rt_propagation_utils.F, wannier_states.F,
	  xas_restart.F, xas_tp_scf.F, xc_pot_saop.F: Simplify qs_env: Move
	  para_env and blacs_env into ks_env

2014-10-14 15:34  oschuett

	* [r14417] qmmm_create.F, qmmm_init.F, qs_energy_utils.F,
	  qs_environment_methods.F, qs_environment_types.F, qs_ks_types.F,
	  qs_scf.F: Simplify qs_env: Move pw_env into ks_env

2014-10-14 13:57  oschuett

	* [r14415] qs_environment_methods.F, qs_environment_types.F,
	  qs_ks_types.F: Simplify qs_env: Move dbcsr_dist and
	  distribution_2d into ks_env

2014-10-14 12:19  oschuett

	* [r14414] cp_ddapc.F, cp_ddapc_util.F, dft_plus_u.F,
	  efield_utils.F, ep_methods.F, et_coupling.F, hfx_communication.F,
	  hfx_derivatives.F, hfx_energy_potential.F, lri_ks_methods.F,
	  motion/integrator.F, motion/rt_propagation.F, mp2.F, mp2_cphf.F,
	  mp2_direct_method.F, mp2_gpw.F, mp2_ri_gpw.F, mp2_ri_grad.F,
	  mp2_ri_libint.F, optbas_fenv_manipulation.F, preconditioner.F,
	  pw_env_methods.F, qmmm_gpw_energy.F, qmmm_gpw_forces.F,
	  qmmm_init.F, qs_core_hamiltonian.F, qs_dftb_coulomb.F,
	  qs_efield_berry.F, qs_energy_utils.F, qs_environment.F,
	  qs_environment_methods.F, qs_environment_types.F,
	  qs_external_density.F, qs_external_potential.F, qs_force.F,
	  qs_gspace_mixing.F, qs_initial_guess.F,
	  qs_integrate_potential_single.F, qs_ks_apply_restraints.F,
	  qs_ks_atom.F, qs_ks_methods.F, qs_ks_types.F, qs_ks_utils.F,
	  qs_linres_atom_current.F, qs_overlap.F, qs_p_env_methods.F,
	  qs_resp.F, qs_rho_atom_methods.F, qs_scf.F,
	  qs_scf_diagonalization.F, qs_scf_initialization.F,
	  qs_scf_post_gpw.F, qs_scf_post_se.F, qs_tddfpt_eigensolver.F,
	  qs_tddfpt_types.F, qs_tddfpt_utils.F, qs_wf_history_methods.F,
	  rt_delta_pulse.F, rt_propagation_methods.F,
	  rt_propagation_output.F, rt_propagation_utils.F,
	  rt_propagator_init.F, scptb_core_matrix.F, start/cp2k_runs.F:
	  Simplify qs_env: Move dft_control into ks_env

2014-10-13 12:55  jhutter

	* [r14413] qs_dispersion_pairpot.F: Bugfix C9 term for DFT-D3,
	  periodic systems.
	  Change of coordination number counting function: make the
	  function
	  integrable over all space (meaning that when used with very large
	  cutoff, the new function now converges to a finite value).
	  Reset most DFT-D3 regtests.

2014-10-13 09:23  sandermatt

	* [r14412] helium_io.F, motion/pint_normalmode.F,
	  motion/pint_public.F, motion/pint_staging.F: removing the rest of
	  the unknown comments and unmatched procedure arguments

2014-10-13 08:54  oschuett

	* [r14410] cp_subsys_types.F, efield_utils.F, qs_environment.F,
	  qs_environment_types.F, qs_external_potential.F, qs_ks_types.F,
	  qs_subsys_types.F: Simplify qs_env, move qs_subsys into ks_env

2014-10-13 08:38  sandermatt

	* [r14409] motion/helium_methods.F, motion/input_cp2k_restarts.F,
	  motion/pint_methods.F, motion/pint_public.F: dealing with unknown
	  doxygen comments

2014-10-10 14:25  sandermatt

	* [r14408] common/parallel_rng_types.F,
	  dbcsr/dbcsr_data_methods_low.F, dbcsr/dbcsr_mm_csr.F,
	  dbcsr/dbcsr_operations_low.F, dbcsr/min_heap.F, helium_io.F,
	  kg_min_heap.F, minimax.F, minimax_rpa.F, mode_selective.F,
	  motion/helium_methods.F, motion/input_cp2k_restarts.F,
	  motion/pint_io.F, motion/pint_methods.F,
	  motion/pint_normalmode.F, motion/pint_public.F,
	  motion/pint_staging.F, motion/pint_transformations.F,
	  motion/pint_types.F, pw/fft/fftsg_lib.F, qs_scf_post_gpw.F,
	  qs_scf_wfn_mix.F, xc/xc_b97.F: removing most double subroutine
	  sections created by doxify

2014-10-10 12:41  oschuett

	* [r14407] qs_environment_types.F, qs_initial_guess.F,
	  qs_ks_types.F, qs_scf.F, qs_scf_initialization.F: Simplify
	  qs_env: Move kpoints into ks_env

2014-10-10 12:16  oschuett

	* [r14406] admm_methods.F, almo_scf_qs.F, dm_ls_scf_qs.F,
	  mp2_cphf.F, qmmm_se_energy.F, qs_environment_types.F,
	  qs_ks_methods.F, qs_ks_types.F, qs_neighbor_lists.F,
	  rtp_admm_methods.F, se_core_matrix.F: Simplify qs_env: Move
	  neighbor-lists into ks_env

2014-10-10 09:25  sandermatt

	* [r14405] dm_ls_scf_curvy.F: remove some mess in dm_ls_scf_curvy.F
	  created by doxify not recognising the previous documentation

2014-10-09 16:51  oschuett

	* [r14404] mp2_cphf.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_ks_methods.F, qs_ks_types.F,
	  qs_ks_utils.F, qs_vxc.F: Simplify qs_env: Move rho_core,
	  rho_nlcc, vppl, and vee into ks_env

2014-10-09 16:06  oschuett

	* [r14403] qs_ks_types.F: Remove unused arguments from set_ks_env()

2014-10-09 15:49  oschuett

	* [r14402] almo_scf.F, almo_scf_qs.F: ALMO: Remove unused code

2014-10-09 12:58  oschuett

	* [r14401] almo_scf_qs.F, dm_ls_scf_qs.F, ep_methods.F,
	  et_coupling.F, harris_env_types.F, harris_force.F,
	  harris_functional.F, hfx_admm_utils.F, kg_correction.F,
	  mp2_cphf.F, optbas_fenv_manipulation.F, qs_collocate_density.F,
	  qs_environment.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_force.F, qs_initial_guess.F,
	  qs_ks_methods.F, qs_ks_types.F, qs_ks_utils.F,
	  qs_linres_epr_nablavks.F, qs_p_env_methods.F, qs_rho_methods.F,
	  qs_rho_types.F, qs_scf_initialization.F, qs_tddfpt_module.F,
	  rt_propagation_utils.F, rtp_admm_methods.F, xas_restart.F,
	  xas_tp_scf.F, xc_adiabatic_utils.F: Simplify qs_env, move rho
	  into ks_env

2014-10-09 11:23  oschuett

	* [r14400] kg_correction.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_linres_methods.F, qs_p_env_methods.F,
	  qs_p_env_types.F, qs_rho_methods.F, qs_rho_types.F: GAPW_XC:
	  Remove awkward rho_xc%rho_ao => rho%rho_ao

2014-10-08 13:19  oschuett

	* [r14399] harris_force.F, qs_rho_methods.F: Remove unused
	  subroutines

2014-10-07 18:01  oschuett

	* [r14398] ep_methods.F: Bugfix

2014-10-07 12:58  sandermatt

	* [r14394] start/cp2k.F: make cp2k stop if two input files are
	  specified

2014-10-07 12:37  oschuett

	* [r14393] almo_scf_qs.F, cp_ddapc.F, dm_ls_scf_qs.F, ep_methods.F,
	  et_coupling.F, hfx_admm_utils.F, hfx_derivatives.F,
	  hfx_ri_methods.F, motion/rt_propagation.F, mp2_cphf.F,
	  optbas_fenv_manipulation.F, optimize_basis.F, preconditioner.F,
	  qmmm_se_energy.F, qs_core_hamiltonian.F, qs_dftb_matrices.F,
	  qs_efield_berry.F, qs_energy_utils.F, qs_environment.F,
	  qs_environment_methods.F, qs_environment_types.F, qs_force.F,
	  qs_initial_guess.F, qs_ks_methods.F, qs_ks_types.F,
	  qs_ks_utils.F, qs_p_env_methods.F, qs_resp.F, qs_scf_post_gpw.F,
	  qs_tddfpt_eigensolver.F, qs_tddfpt_module.F, qs_tddfpt_utils.F,
	  rtp_admm_methods.F, scptb_core_matrix.F, scptb_ks_matrix.F,
	  se_core_matrix.F, se_fock_matrix_ga.F, se_fock_matrix_mpi.F,
	  surface_dipole.F, xas_tp_scf.F, xc_pot_saop.F: Simplify qs_env,
	  move matrices into ks_env

2014-10-02 08:16  vondele

	* [r14377] base/machine.F: use a system_clock with int_8 arguments
	  for typically improved resolution

2014-10-02 07:07  jhutter

	* [r14376] qs_dftb3_methods.F: DFTB3: change of sign, 3rd order
	  parameter equal to litterature value
	  reset two regtests

2014-10-01 08:52  sandermatt

	* [r14372] motion/mdctrl_methods.F,
	  pw/ps_wavelet_scaling_function.F: adding some implicit none
	  statements

2014-09-30 19:15  oschuett

	* [r14369] qs_environment.F, qs_environment_types.F: Remove
	  UNMATCHED_PROCEDURE_ARGUMENT

2014-09-30 16:31  oschuett

	* [r14368] acc/acc_hostmem.F, cp_subsys_methods.F,
	  cp_subsys_types.F, dm_ls_scf_qs.F, efield_utils.F, ep_methods.F,
	  et_coupling.F, force_env_types.F, harris_force.F,
	  harris_functional.F, lri_ks_methods.F, mp2_gpw.F, mp2_ri_gpw.F,
	  mp2_ri_grad.F, qmmm_gpw_energy.F, qmmm_se_energy.F,
	  qmmm_se_forces.F, qs_energy.F, qs_energy_utils.F,
	  qs_environment.F, qs_environment_types.F,
	  qs_external_potential.F, qs_force.F, qs_linres_current.F,
	  qs_linres_epr_nablavks.F, qs_loc_methods.F, qs_main.F,
	  qs_p_env_methods.F, qs_resp.F, qs_scf_post_gpw.F,
	  qs_scf_post_scptb.F, qs_scf_post_se.F, qs_subsys_methods.F,
	  qs_subsys_types.F, qs_tddfpt_module.F, se_core_matrix.F,
	  surface_dipole.F: Simplify qs_env, introduce qs_subsys_type

2014-09-30 16:08  vondele

	* [r14367] dbcsr/dbcsr_mm_accdrv.F: fix long lines.

2014-09-30 15:39  sandermatt

	* [r14365] input/input_section_types.F, tmc/tmc_messages.F: make
	  section_vals_get always return the correct number of sections +
	  prettify

2014-09-30 15:06  agloess

	* [r14364] acc/PACKAGE, acc/acc_devmem.F, acc/acc_hostmem.F,
	  acc/acc_hostmem__nametype1_.template, acc/acc_hostmem_c.f90,
	  acc/acc_hostmem_d.f90, acc/acc_hostmem_i.f90,
	  acc/acc_hostmem_l.f90, acc/acc_hostmem_r.f90,
	  acc/acc_hostmem_z.f90, acc/cuda/acc_cuda_dev.cu,
	  acc/cuda/acc_cuda_mem.cu, acc/include/acc.h, acc/opencl,
	  acc/opencl/PACKAGE, acc/opencl/acc_opencl_dev.c,
	  acc/opencl/acc_opencl_dev.h, acc/opencl/acc_opencl_error.c,
	  acc/opencl/acc_opencl_error.h, acc/opencl/acc_opencl_event.c,
	  acc/opencl/acc_opencl_mem.c, acc/opencl/acc_opencl_mem.h,
	  acc/opencl/acc_opencl_stream.c, acc/opencl/acc_opencl_stream.h,
	  dbcsr/dbcsr_mm_accdrv.F, dbcsr/dbcsr_mm_sched.F,
	  dbcsr/dbcsr_ptr_util__nametype1_.template,
	  dbcsr/dbcsr_ptr_util_c.f90, dbcsr/dbcsr_ptr_util_d.f90,
	  dbcsr/dbcsr_ptr_util_i.f90, dbcsr/dbcsr_ptr_util_l.f90,
	  dbcsr/dbcsr_ptr_util_s.f90, dbcsr/dbcsr_ptr_util_z.f90,
	  dbcsr/dbcsr_test_driver.F, dbcsr/libsmm_acc/PACKAGE,
	  dbcsr/libsmm_acc/include/libsmm_acc.h, dbcsr/libsmm_acc/libclsmm,
	  dbcsr/libsmm_acc/libclsmm/PACKAGE,
	  dbcsr/libsmm_acc/libclsmm/kernels,
	  dbcsr/libsmm_acc/libclsmm/kernels/PACKAGE,
	  dbcsr/libsmm_acc/libclsmm/kernels/clsmm_common.h,
	  dbcsr/libsmm_acc/libclsmm/kernels/clsmm_dnt_largeDB.cl,
	  dbcsr/libsmm_acc/libclsmm/kernels/clsmm_transpose.cl,
	  dbcsr/libsmm_acc/libclsmm/libclsmm.c,
	  dbcsr/libsmm_acc/libclsmm/libclsmm.h,
	  dbcsr/libsmm_acc/libcusmm/generate.py: Adapt general ACC and
	  SMM_ACC interfaces to the needs of OpenCL.
	  Add ACC-OpenCL backend.
	  Add SMM_ACC-OpenCL backend (a prototype for 23x23 matrices).

2014-09-30 09:41  marci73

	* [r14363] cell_methods.F, metadynamics.F, motion/md_run.F: patch
	  for PLUMED (Ralph Koitz)

2014-09-30 09:13  mandes

	* [r14362] tmc/tmc_messages.F: TMC messages: correct variable
	  habdling, due to posible loop variable modification

2014-09-29 13:32  oschuett

	* [r14361] force_env_types.F, input_restart_force_eval.F,
	  motion/md_run.F, motion/tamc_run.F: Refactoring: Remove cell_ref
	  from force_env

2014-09-29 11:25  oschuett

	* [r14357] cp_subsys_types.F, eip_environment.F,
	  eip_environment_types.F, ep_methods.F, ewald_environment_types.F,
	  ewald_pw_methods.F, f77_interface.F, fist_environment.F,
	  fist_environment_types.F, fist_force.F, force_env_methods.F,
	  force_env_types.F, ipi_driver.F, mixed_environment.F,
	  mixed_environment_types.F, motion/cell_opt_types.F,
	  motion/cell_opt_utils.F, motion/gopt_f77_methods.F,
	  motion/gopt_f_methods.F, motion/integrator.F,
	  motion/mc_ge_moves.F, motion/mc_moves.F,
	  motion/thermostat_methods.F, mp2_gpw.F, mp2_ri_gpw.F,
	  pw_env_methods.F, pw_env_types.F, qs_energy.F, qs_environment.F,
	  qs_environment_methods.F, qs_environment_types.F, qs_force.F:
	  Refactoring: Store cell in cp_subsys

2014-09-29 08:38  sandermatt

	* [r14352] motion/rt_propagation.F: rtp: prevent hamiltonian
	  filtering in full matrix code

2014-09-28 20:46  oschuett

	* [r14350] acc/acc_hostmem_c.f90, acc/acc_hostmem_d.f90,
	  acc/acc_hostmem_i.f90, acc/acc_hostmem_l.f90,
	  acc/acc_hostmem_r.f90, acc/acc_hostmem_z.f90,
	  common/cp_array__nametype1__utils.template,
	  common/cp_array_i_utils.F, common/cp_array_logical_utils.F,
	  common/cp_array_r_utils.F,
	  common/cp_linked_list__nametype1_.template,
	  common/dict__keytype___valuetype_.template,
	  common/dict_i4tuple_callstat.F, common/dict_str_i4.F,
	  common/list__valuetype_.template, common/list_callstackentry.F,
	  common/list_routinereport.F, common/list_routinestat.F,
	  common/list_timerenv.F, dbcsr/dbcsr_block_access_c.f90,
	  dbcsr/dbcsr_block_access_d.f90, dbcsr/dbcsr_block_access_s.f90,
	  dbcsr/dbcsr_block_access_z.f90, dbcsr/dbcsr_ptr_util_c.f90,
	  dbcsr/dbcsr_ptr_util_d.f90, dbcsr/dbcsr_ptr_util_i.f90,
	  dbcsr/dbcsr_ptr_util_l.f90, dbcsr/dbcsr_ptr_util_s.f90,
	  dbcsr/dbcsr_ptr_util_z.f90, dbcsrwrap/cp_dbcsr_interface_c.f90,
	  dbcsrwrap/cp_dbcsr_interface_d.f90,
	  dbcsrwrap/cp_dbcsr_interface_s.f90,
	  dbcsrwrap/cp_dbcsr_interface_z.f90, fm/cp_linked_list_fm.F,
	  force_env_methods.F,
	  input/cp_linked_list__nametype1_.instantiation,
	  input/cp_linked_list_char.F, input/cp_linked_list_int.F,
	  input/cp_linked_list_logical.F, input/cp_linked_list_real.F,
	  input/cp_linked_list_val.F, pw/cp_linked_list_3d_r.F,
	  pw/cp_linked_list_pw.F, pw/cp_linked_list_rs.F,
	  swarm/swarm_message_i4.f90, swarm/swarm_message_i4_1d.f90,
	  swarm/swarm_message_i8.f90, swarm/swarm_message_i8_1d.f90,
	  swarm/swarm_message_r4.f90, swarm/swarm_message_r4_1d.f90,
	  swarm/swarm_message_r8.f90, swarm/swarm_message_r8_1d.f90,
	  swarm/swarm_message_str.f90,
	  xc/cp_linked_list__nametype1_.instantiation,
	  xc/cp_linked_list_xc_deriv.F: prettify templates

2014-09-25 15:58  oschuett

	* [r14344] dbcsr/libsmm_acc/libcusmm/generate.py: Libcusmm: Fix
	  generation of transpose kernels again

2014-09-25 13:08  fschiff

	* [r14341] input_constants.F, input_cp2k_dft.F,
	  input_cp2k_properties_dft.F, preconditioner.F,
	  qs_linres_module.F, qs_ot_types.F, qs_scf.F: removed sparse
	  preconditioners and SAINV inversion

2014-09-24 16:54  oschuett

	* [r14340] cp2k_debug.F, f77_interface.F, force_env_methods.F,
	  force_env_types.F, input_restart_force_eval.F, ipi_driver.F,
	  metadynamics_utils.F, motion/gopt_f77_methods.F,
	  motion/gopt_f_methods.F, motion/gopt_f_types.F,
	  motion/integrator.F, motion/md_run.F, motion/tamc_run.F,
	  qmmm_update.F, replica_methods.F, tmc/tmc_worker.F: Simplify
	  force_env, do not store copy of cp_subsys

2014-09-24 15:49  oschuett

	* [r14339] dbcsr/libsmm_acc/libcusmm/generate.py: Libcusmm: Fix
	  generation of transpose kernels

2014-09-24 13:24  vondele

	* [r14338] hfx_derivatives.F: last missing default(none)

2014-09-24 13:09  vondele

	* [r14337] hfx_energy_potential.F: more default(none)

2014-09-24 13:05  vondele

	* [r14336] rpa_communication.F: more default(none)

2014-09-24 12:41  vondele

	* [r14335] eip_silicon.F: more default(none)

2014-09-24 12:36  vondele

	* [r14334] xc/xc_perdew86.F: more default(none)

2014-09-24 12:22  vondele

	* [r14333] xc/xc_perdew_wang.F, xc/xc_tfw.F: more default(none)

2014-09-24 11:58  vondele

	* [r14332] xc/xc_pade.F: more default(none)

2014-09-24 11:33  sandermatt

	* [r14331] motion/rt_propagation.F, rt_propagation_methods.F:
	  rtp:some cleanup

2014-09-24 10:09  vondele

	* [r14330] xc/xc_perdew_zunger.F: more default(none)

2014-09-24 10:01  vondele

	* [r14329] xc/xc_xalpha.F: more default(none)

2014-09-24 09:51  vondele

	* [r14328] xc/xc_thomas_fermi.F: more default(none)

2014-09-24 09:17  vondele

	* [r14327] xc/xc.F: more default(none)

2014-09-24 08:20  sandermatt

	* [r14326] force_env_types.F: remove unmatched procedure argument

2014-09-24 07:44  vondele

	* [r14325] pw/pw_methods.F, pw/pw_spline_utils.F: more
	  default(none)

2014-09-23 18:37  vondele

	* [r14324] dbcsr/dbcsr_data_operations.F, pw/pw_methods.F,
	  xc/xc_functionals_utilities.F: adding loop bounds for the intel
	  compiler

2014-09-23 18:25  vondele

	* [r14323] grid/fast.F, pw/fft/mltfftsg_tools.F, pw/pw_methods.F,
	  xc/xc_functionals_utilities.F: omp bugfix and more default none

2014-09-23 17:54  vondele

	* [r14322] cp_ma_interface.F, dbcsr/dbcsr_data_operations.F,
	  grid/fast.F, pw/fft/fftw3_lib.F, pw/pw_methods.F, qs_ot.F,
	  xc/xc_functionals_utilities.F: a couple more default(none)

2014-09-23 16:50  oschuett

	* [r14321] cp_subsys_methods.F, cp_subsys_types.F, f77_interface.F,
	  fist_environment_types.F, force_env_methods.F, force_env_types.F,
	  mixed_environment_types.F, qs_environment_types.F,
	  qs_linres_polar_utils.F, qs_moments.F, qs_scf.F,
	  qs_scf_post_gpw.F, replica_methods.F, tmc/tmc_worker.F:
	  Centralize storage of cp_results in cp_subsys

2014-09-23 14:52  sandermatt

	* [r14319] cp_control_types.F, cp_control_utils.F,
	  input_cp2k_dft.F, motion/rt_propagation.F,
	  rt_propagation_methods.F, rt_propagation_output.F,
	  rt_propagation_types.F, rt_propagation_utils.F: rtp: enabling
	  rt_restart for density propagation

2014-09-23 12:24  oschuett

	* [r14318] dbcsr/libsmm_acc/libcusmm/parameters.txt: More
	  parameters for libcusmm

2014-09-23 10:16  mkrack

	* [r14317] cp2k_debug.F: Fix coordinate printing for QS

2014-09-23 09:35  mkrack

	* [r14316] mpiwrap/message_passing.F: Fix unused variables

2014-09-23 08:29  sandermatt

	* [r14315] mpiwrap/message_passing.F: getting an unused unit number
	  in mp_file_open

2014-09-22 13:04  oschuett

	* [r14313] acc/acc_device.F, acc/cuda/acc_cuda_dev.cu: Fix
	  multi-GPU nodes with OpenMP

2014-09-22 12:28  sandermatt

	* [r14312] fm/cp_cfm_basic_linalg.F, force_env_types.F: remove
	  unmatched procedure arguments

2014-09-22 12:15  sandermatt

	* [r14311] rt_hfx_utils.F, rt_matrix_exp.F, rt_matrix_exp_dbcsr.F,
	  rt_propagation_methods.F, rt_propagation_output.F,
	  rt_propagation_types.F, rt_propagator_init.F, rtp_admm_methods.F:
	  rtp: adding intents

2014-09-22 11:12  oschuett

	* [r14310] cp_subsys_methods.F, cp_subsys_types.F, ep_methods.F,
	  force_env_methods.F, force_env_types.F, hartree_local_methods.F,
	  motion/md_energies.F, motion/md_run.F, motion/rt_propagation.F,
	  motion/tamc_run.F, mp2.F, optimize_basis.F, qmmm_update.F,
	  qs_core_energies.F, qs_dftb3_methods.F, qs_dftb_coulomb.F,
	  qs_dftb_dispersion.F, qs_dftb_matrices.F,
	  qs_dispersion_pairpot.F, qs_energy_utils.F,
	  qs_environment_types.F, qs_integrate_potential_single.F,
	  scptb_core_interactions.F, scptb_ks_matrix.F, se_core_core.F,
	  se_fock_matrix_coulomb_ga.F, se_fock_matrix_coulomb_mpi.F,
	  se_fock_matrix_ga.F, se_fock_matrix_mpi.F: Refactor qs_env, move
	  atprop and virial into cp_subsys

2014-09-20 15:47  vondele

	* [r14309] grid/fast.F: bug fix omp, explicit default(none)

2014-09-19 18:56  vondele

	* [r14307] dbcsr/libsmm_acc/libcusmm/generate.py: fix cuda building

2014-09-19 18:21  vondele

	* [r14306] pw_env_methods.F, qs_gspace_mixing.F: fix allowing
	  valgrind testing at -O1 (PR63311)

2014-09-19 13:59  vondele

	* [r14301] pw/pw_cuda.F: remove unused vars

2014-09-19 12:48  fschiff

	* [r14299] qs_ot.F: if for new OT estimate at the correct position

2014-09-19 12:24  jhutter

	* [r14297] common/bibliography.F, input_constants.F,
	  input_cp2k_xc.F, qs_dispersion_pairpot.F, qs_dispersion_types.F,
	  qs_dispersion_utils.F, qs_neighbor_lists.F: DFTD3 Becke-Johnson
	  damping function,
	  some new D3 functional parameters, 4 new regtests

2014-09-19 11:14  fschiff

	* [r14296] qs_ot.F: better estimate for the order of taylor
	  expansion in ot

2014-09-19 11:14  sandermatt

	* [r14295] dbcsr/dbcsr_operations_low.F: prettify

2014-09-19 10:47  fschiff

	* [r14294] dbcsr/dbcsr_operations_low.F: explicit scaling as GPU
	  libraries try to use acc version (100x slower)

2014-09-19 10:24  fschiff

	* [r14293] dbcsr/dbcsr_config.F,
	  dbcsr/libsmm_acc/libcusmm/generate.py: change in the defaults
	  gives significant speed up on GPUs

2014-09-18 14:07  sandermatt

	* [r14292] motion/rt_propagation.F, rt_propagation_utils.F,
	  rt_propagator_init.F: rtp: fix another problem with the restart

2014-09-18 12:31  sandermatt

	* [r14291] bsse.F: prettify

2014-09-18 12:10  sandermatt

	* [r14290] dm_ls_scf_methods.F: make trs4 handle zero electrons

2014-09-18 10:30  ibethune

	* [r14288] bsse.F, input_cp2k_dft.F: Allow LIST keyword to be
	  repeated in BSSE / FRAGMENT section (Lianheng
	  Tong)

2014-09-17 15:50  oschuett

	* [r14285] dbcsr/libsmm_acc/libcusmm/parameters.txt: More
	  parameters for libcusmm

2014-09-17 14:11  oschuett

	* [r14284] dbcsr/libsmm_acc/libcusmm/collect.py,
	  dbcsr/libsmm_acc/libcusmm/parameters.txt: Parameters for new
	  blocksizes in libcusmm

2014-09-17 13:49  oschuett

	* [r14283] dbcsr/libsmm_acc/libcusmm/libcusmm_benchmark.cu: Fix
	  libcusmm benchmark for small stacks

2014-09-17 13:42  oschuett

	* [r14282] cp_subsys_methods.F, cp_subsys_types.F,
	  eip_environment.F, fist_environment.F, fist_environment_types.F,
	  mixed_environment.F, mixed_environment_types.F, qs_environment.F,
	  qs_environment_types.F: Refactoring to centralize creation of
	  cp_subsys

2014-09-17 11:42  vondele

	* [r14281] bsse.F: refined bug fix (Ole)

2014-09-17 10:56  vondele

	* [r14280] bsse.F: bug fix string lengths for many fragments

2014-09-17 07:52  vondele

	* [r14278] almo_scf.F, almo_scf_diis_types.F, almo_scf_methods.F,
	  almo_scf_qs.F, ct_methods.F, ct_types.F,
	  domain_submatrix_methods.F, fm/cp_cfm_basic_linalg.F: doxify

2014-09-16 14:11  jhutter

	* [r14275] fm/cp_fm_types.F: Call blacs routine always with valid
	  array pointers (even if not used)

2014-09-16 13:23  jhutter

	* [r14274] fm/cp_cfm_basic_linalg.F, fm/cp_cfm_diag.F,
	  fm/cp_fm_types.F, k290.F, kpoint_methods.F, qs_mo_io.F,
	  qs_neighbor_lists.F, qs_scf_diagonalization.F,
	  rt_propagation_utils.F: Kpoints: bugfixes and updates, three new
	  regtests
	  Basic functionality in place and working, kpoint parallelization

2014-09-16 12:41  sandermatt

	* [r14272] rt_propagation_utils.F: rtp:bugfix rtp restart

2014-09-16 12:17  sandermatt

	* [r14271] input_cp2k_dft.F: fix typo

2014-09-16 11:05  sandermatt

	* [r14270] almo_scf.F, almo_scf_diis_types.F, dbcsr/dbcsr_api.F,
	  dbcsrwrap/cp_dbcsr_interface.F: prettify

2014-09-16 07:07  jhutter

	* [r14267] almo_scf.F, almo_scf_aux2_methods.F,
	  almo_scf_aux2_types.F, almo_scf_aux_types.F,
	  almo_scf_diis_types.F, almo_scf_methods.F, almo_scf_special.F:
	  ALMO update, delete empty files, remove reallocations

2014-09-15 07:45  jhutter

	* [r14266] almo_scf.F, almo_scf_aux2_methods.F,
	  almo_scf_aux2_types.F, almo_scf_aux_types.F,
	  almo_scf_diis_types.F, almo_scf_methods.F, almo_scf_qs.F,
	  almo_scf_special.F, almo_scf_types.F, ct_methods.F, ct_types.F,
	  dbcsr/dbcsr_api.F, dbcsr/dbcsr_io.F, dbcsr/dbcsr_operations.F,
	  dbcsr/dbcsr_operations_low.F, dbcsrwrap/cp_dbcsr_interface.F,
	  domain_submatrix_methods.F, domain_submatrix_types.F,
	  input_cp2k_almo.F: ALMO: refactoring (Rustam Z Khaliullin)

2014-09-09 14:02  oschuett

	* [r14265] admm_types.F: Fix memory leak

2014-09-09 13:16  oschuett

	* [r14264] admm_methods.F, admm_types.F, cp_control_utils.F,
	  hfx_admm_utils.F, input_constants.F, input_cp2k_dft.F,
	  qs_ks_methods.F: ADMM: Add McWeeny purification

2014-09-08 12:42  oschuett

	* [r14262] admm_methods.F, admm_types.F, admm_utils.F,
	  cp_control_types.F, cp_control_utils.F, hfx_admm_utils.F,
	  input_constants.F, input_cp2k_dft.F, optbas_fenv_manipulation.F,
	  optimize_basis.F, rtp_admm_methods.F: ADMM: refactoring and
	  simplification of input for blocking

2014-09-05 12:18  sandermatt

	* [r14254] atom_kind_orbitals.F, atomic_charges.F,
	  atomic_kind_types.F, core_ae.F, core_ppl.F, core_ppnl.F,
	  distribution_methods.F, hfx_types.F, kg_tnadd_mat.F,
	  molecule_kind_types.F, molecule_types_new.F, mp2_gpw.F,
	  mp2_ri_gpw.F, mp2_ri_grad.F, mulliken.F, particle_types.F,
	  population_analyses.F, qs_collocate_density.F,
	  qs_core_hamiltonian.F, qs_dftb_parameters.F,
	  qs_dispersion_pairpot.F, qs_environment.F,
	  qs_environment_types.F, qs_geminals.F, qs_initial_guess.F,
	  qs_interactions.F, qs_kind_types.F, qs_linres_types.F,
	  qs_mo_io.F, qs_neighbor_lists.F, qs_p_sparse_psi.F, qs_pdos.F,
	  qs_rho0_ggrid.F, qs_rho0_methods.F, qs_rho_atom_methods.F,
	  qs_scf_output.F, qs_scf_wfn_mix.F, scp_coeff_types.F,
	  scp_nddo_utils.F, scptb_utils.F, semi_empirical_expns3_methods.F:
	  doxify

2014-09-05 11:56  sandermatt

	* [r14253] rt_matrix_exp.F, rt_propagator_init.F: rtp: moving a
	  subroutine

2014-09-04 04:53  tlaino

	* [r14251] constraint_util.F, molecule_types_new.F: pretty

2014-09-04 04:52  tlaino

	* [r14250] constraint_util.F, molecule_types_new.F: protect for
	  possible wrong defs in input file

2014-09-03 16:11  jhutter

	* [r14249] kpoint_methods.F, qs_energy_utils.F,
	  qs_scf_diagonalization.F: Kpoints: some small updates

2014-09-03 07:21  vondele

	* [r14248] external_potential_types.F, mp2_cphf.F,
	  qs_energy_utils.F: fix more uninitialized pointers

2014-09-02 16:13  oschuett

	* [r14247] kg_tnadd_mat.F, mp2_optimize_ri_basis.F: Fix
	  uninitialized pointers

2014-09-02 15:34  oschuett

	* [r14245] qs_environment_types.F: Fix memory leak

2014-09-02 14:15  oschuett

	* [r14244] almo_scf_special.F, atom_kind_orbitals.F,
	  atomic_charges.F, atomic_kind_types.F, core_ae.F, core_ppl.F,
	  core_ppnl.F, cp2k_debug.F, cp_dbcsr_output.F, cp_ddapc_util.F,
	  cp_symmetry.F, dft_plus_u.F, distribution_methods.F,
	  dm_ls_scf_qs.F, efield_utils.F, eip_environment.F, ep_methods.F,
	  fist_environment.F, hartree_local_methods.F, hfx_admm_utils.F,
	  hfx_ri_gemopt.F, hfx_ri_methods.F, hfx_screening_methods.F,
	  hfx_types.F, kg_environment.F, kg_tnadd_mat.F,
	  manybody_siepmann.F, mixed_environment.F, molecular_states.F,
	  molecule_kind_types.F, molsym.F, moments_utils.F, mp2.F,
	  mp2_gpw.F, mp2_optimize_ri_basis.F, mp2_ri_gpw.F, mp2_ri_grad.F,
	  mp2_ri_libint.F, mulliken.F, optbas_fenv_manipulation.F,
	  particle_types.F, population_analyses.F, pw_env_methods.F,
	  qmmm_se_energy.F, qmmm_se_forces.F, qmmm_util.F,
	  qs_collocate_density.F, qs_core_energies.F,
	  qs_core_hamiltonian.F, qs_dftb3_methods.F, qs_dftb_coulomb.F,
	  qs_dftb_dispersion.F, qs_dftb_matrices.F, qs_dftb_parameters.F,
	  qs_dispersion_pairpot.F, qs_dispersion_utils.F,
	  qs_efield_berry.F, qs_elec_field.F, qs_electric_field_gradient.F,
	  qs_environment.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_epr_hyp.F, qs_external_potential.F,
	  qs_fermi_contact.F, qs_gapw_densities.F, qs_geminals.F,
	  qs_initial_guess.F, qs_integral_utils.F,
	  qs_integrate_potential_product.F,
	  qs_integrate_potential_single.F, qs_interactions.F,
	  qs_kind_types.F, qs_kinetic.F, qs_ks_atom.F, qs_ks_utils.F,
	  qs_linres_atom_current.F, qs_linres_current.F,
	  qs_linres_current_utils.F, qs_linres_epr_nablavks.F,
	  qs_linres_epr_ownutils.F, qs_linres_epr_utils.F,
	  qs_linres_issc_utils.F, qs_linres_nmr_shift.F, qs_linres_op.F,
	  qs_linres_types.F, qs_loc_methods.F, qs_loc_molecules.F,
	  qs_loc_utils.F, qs_mo_io.F, qs_moments.F, qs_neighbor_lists.F,
	  qs_oce_methods.F, qs_operators_ao.F, qs_overlap.F,
	  qs_p_sparse_psi.F, qs_pdos.F, qs_resp.F, qs_rho0_ggrid.F,
	  qs_rho0_methods.F, qs_rho_atom_methods.F, qs_scf.F,
	  qs_scf_initialization.F, qs_scf_output.F, qs_scf_post_dftb.F,
	  qs_scf_post_gpw.F, qs_scf_post_se.F, qs_scf_wfn_mix.F,
	  qs_spin_orbit.F, qs_vxc_atom.F, rt_propagation_output.F,
	  rt_propagation_utils.F, scp_coeff_types.F,
	  scp_delta_fock_matrix.F, scp_dispersion.F, scp_environment.F,
	  scp_nddo_utils.F, scptb_core_interactions.F, scptb_core_matrix.F,
	  scptb_ks_matrix.F, scptb_utils.F, se_core_core.F,
	  se_core_matrix.F, se_fock_matrix_coulomb_ga.F,
	  se_fock_matrix_coulomb_mpi.F, se_fock_matrix_exchange.F,
	  semi_empirical_expns3_methods.F, task_list_methods.F,
	  topology_coordinate_util.F, topology_generate_util.F,
	  xas_methods.F, xas_tp_scf.F, xc_pot_saop.F, xray_diffraction.F:
	  Major refactoring of atomic_kind_type, introduced novel
	  qs_kind_type.

2014-09-02 12:17  oschuett

	* [r14243] atomic_kind_types.F: Bugfix: qs_init() overwrites atomic
	  mass read in by topology_control() e.g. from psf-files.

2014-09-01 12:58  vondele

	* [r14241] dbcsr/dbcsr_mm_sched.F: doxify

2014-09-01 12:56  oschuett

	* [r14240] d3_poly.F, pw_env_methods.F, qs_ks_qmmm_methods.F: Next
	  attempt to fix the initialization of d3_poly.F

2014-08-30 10:54  oschuett

	* [r14239] input_cp2k_eip.F: Input Description Change

2014-08-30 09:02  oschuett

	* [r14238] d3_poly.F: Fix deadlock in d3_poly.F

2014-08-29 16:26  vondele

	* [r14236] dbcsr/dbcsr_mm_cannon.F: fix data race, explicitly use
	  default(none)

2014-08-29 15:42  oschuett

	* [r14235] d3_poly.F, dbcsr/dbcsr_mm_accdrv.F,
	  dbcsr/dbcsr_mm_cannon.F, dbcsr/dbcsr_mm_sched.F,
	  dbcsr/dbcsr_types.F: Remove all OpenMP threadprivate variables

2014-08-28 19:52  oschuett

	* [r14234] cp_output_handling.F, input_cp2k_atom.F,
	  input_cp2k_dft.F, input_cp2k_xc.F: Input Description Change
	  (Vedran Miletić)

2014-08-28 14:18  vondele

	* [r14232] acc/acc_devmem.F, acc/acc_event.F: fix to doxify format

2014-08-28 14:13  vondele

	* [r14231] rt_matrix_exp_dbcsr.F, rt_propagation_methods.F: doxify

2014-08-28 13:59  vondele

	* [r14230] acc/acc_device.F, acc/acc_devmem.F,
	  acc/acc_devmem__nametype_.template, acc/acc_devmem_c4.f90,
	  acc/acc_devmem_c8.f90, acc/acc_devmem_i4.f90,
	  acc/acc_devmem_i8.f90, acc/acc_devmem_r4.f90,
	  acc/acc_devmem_r8.f90, acc/acc_event.F, acc/acc_hostmem.F,
	  acc/acc_hostmem__nametype1_.template, acc/acc_hostmem_c.f90,
	  acc/acc_hostmem_d.f90, acc/acc_hostmem_i.f90,
	  acc/acc_hostmem_l.f90, acc/acc_hostmem_r.f90,
	  acc/acc_hostmem_z.f90, acc/acc_stream.F,
	  dbcsr/dbcsr_block_access_c.f90, dbcsr/dbcsr_block_access_d.f90,
	  dbcsr/dbcsr_block_access_s.f90, dbcsr/dbcsr_block_access_z.f90,
	  dbcsr/dbcsr_ptr_util_c.f90, dbcsr/dbcsr_ptr_util_d.f90,
	  dbcsr/dbcsr_ptr_util_i.f90, dbcsr/dbcsr_ptr_util_l.f90,
	  dbcsr/dbcsr_ptr_util_s.f90, dbcsr/dbcsr_ptr_util_z.f90: more
	  doxygen fixes (Vedran Miletić)

2014-08-28 10:08  vondele

	* [r14229] dbcsr/dbcsr_data_methods_low__nametype1_.template,
	  dbcsr/dbcsr_data_methods_low_c.f90,
	  dbcsr/dbcsr_data_methods_low_d.f90,
	  dbcsr/dbcsr_data_methods_low_s.f90,
	  dbcsr/dbcsr_data_methods_low_z.f90: fix Doxygen errors (Vedran
	  Miletić)

2014-08-27 11:13  sandermatt

	* [r14228] cp_control_types.F, cp_control_utils.F,
	  input_cp2k_dft.F, motion/rt_propagation.F, rt_make_propagators.F,
	  rt_matrix_exp_dbcsr.F, rt_propagation_methods.F,
	  rt_propagation_types.F, rt_propagator_init.F: rtp: make accuracy
	  refinement an imput parameter

2014-08-26 16:36  oschuett

	* [r14227] f77_interface.F: f77_interface: Fix units of
	  get_stress_tensor

2014-08-26 16:33  oschuett

	* [r14226] start/cp2k_shell.F: cp2k_shell: Allow redirection of
	  output

2014-08-26 15:08  sandermatt

	* [r14225] rt_matrix_exp_dbcsr.F, rt_propagation_methods.F,
	  start/cp2k_shell.F: rtp: reduce numerical noise

2014-08-26 14:19  oschuett

	* [r14224] start/cp2k_shell.F: cp2k_shell: Add EXIT command

2014-08-26 12:34  oschuett

	* [r14223] input_cp2k_xc.F: Fix too long line

2014-08-26 08:55  oschuett

	* [r14222] input_cp2k_xc.F: XC_FUNCTIONAL: Add alias LDA -> PADE

2014-08-25 16:29  dorotheagolze

	* [r14221] qs_resp.F: fix comment headers

2014-08-25 14:40  oschuett

	* [r14220] f77_interface.F, start/cp2k_shell.F: cp2k_shell: Add
	  commands GET_CELL, SET_CELL, and GET_STRESS

2014-08-22 13:30  jhutter

	* [r14217] kpoint_methods.F, kpoint_types.F, qs_environment.F,
	  qs_scf_diagonalization.F: Kpoints: correct context to be used in
	  blacs routines

2014-08-22 12:34  ibethune

	* [r14216] admm_types.F, admm_utils.F, bsse.F, cell_methods.F,
	  colvar_methods.F, cp_dbcsr_operations.F, cp_ddapc_forces.F,
	  cp_output_handling.F, cp_spline_utils.F,
	  dbcsr/dbcsr_block_access.F, dbcsr/dbcsr_block_operations.F,
	  dbcsr/dbcsr_data_methods_low.F, dbcsr/dbcsr_data_operations.F,
	  dbcsr/dbcsr_dist_operations.F, dbcsr/dbcsr_index_operations.F,
	  dbcsr/dbcsr_io.F, dbcsr/dbcsr_iterator_operations.F,
	  dbcsr/dbcsr_methods.F, dbcsr/dbcsr_mm_cannon.F,
	  dbcsr/dbcsr_mm_hostdrv.F, dbcsr/dbcsr_mm_multrec.F,
	  dbcsr/dbcsr_operations.F, dbcsr/dbcsr_operations_low.F,
	  dbcsr/dbcsr_performance_multiply.F, dbcsr/dbcsr_test_add.F,
	  dbcsr/dbcsr_test_multiply.F, dbcsr/dbcsr_tests.F,
	  dbcsr/dbcsr_toollib.F, dbcsr/dbcsr_transformations.F,
	  dbcsr/dbcsr_util.F, distribution_2d_types.F,
	  distribution_methods.F, ewald_environment_types.F,
	  f77_interface.F, fm/cp_cfm_types.F, force_env_types.F,
	  harris_force.F, harris_force_types.F, harris_functional.F,
	  helium_common.F, hfx_compression_methods.F, hfx_helpers.F,
	  hfx_load_balance_methods.F, hfx_screening_methods.F,
	  input_cp2k_check.F, input_cp2k_dft.F, input_cp2k_mm.F,
	  kg_environment.F, kpoint_types.F, lri_environment_methods.F,
	  lri_environment_types.F, manybody_eam.F, manybody_tersoff.F,
	  mm_collocate_potential.F, mp2_direct_method.F, mp2_ri_libint.F,
	  mulliken.F, preconditioner.F, qmmm_ff_fist.F,
	  qs_collocate_density.F, qs_energy_utils.F,
	  qs_environment_methods.F, qs_environment_types.F,
	  qs_force_types.F, qs_geminals.F, qs_kpp1_env_types.F,
	  qs_ks_methods.F, qs_linres_nmr_epr_common_utils.F,
	  qs_loc_methods.F, qs_matrix_pools.F, qs_mo_methods.F,
	  qs_mo_types.F, qs_operators_ao.F, qs_ot.F, qs_p_env_methods.F,
	  qs_rho_methods.F, qs_scf_methods.F, qs_scf_post_se.F,
	  qs_wf_history_methods.F, rt_matrix_exp_dbcsr.F,
	  rt_propagation_types.F, rt_propagator_init.F,
	  scp_fock_matrix_integrals.F, se_fock_matrix_integrals.F,
	  semi_empirical_int_num.F, task_list_methods.F, xas_methods.F:
	  CP2K is now completely 'doxified' - please try to keep it that
	  way!

2014-08-21 19:31  sandermatt

	* [r14215] rt_propagation_utils.F: rtp: Bugfix orthonormal emd

2014-08-21 19:29  sandermatt

	* [r14214] fm/cp_cfm_types.F: prettify

2014-08-21 18:45  oschuett

	* [r14213] start/cp2k_shell.F: cp2k_shell: Allow setting the
	  output-file

2014-08-21 09:41  jhutter

	* [r14212] fm/cp_cfm_types.F: Remove unused variables

2014-08-21 09:03  jhutter

	* [r14211] fm/cp_cfm_basic_linalg.F, fm/cp_cfm_diag.F,
	  fm/cp_cfm_types.F, fm/cp_fm_diag.F, qs_scf_diagonalization.F:
	  Kpoints: add functionality (complex diagonalization), one regtest

2014-08-20 13:26  mandes

	* [r14209] tmc/tmc_master.F: TMC: loop control variable issue fixed
	  in send_analysis_task

2014-08-19 13:23  marci73

	* [r14207] fm/cp_fm_diag.F: change to choice of eigensolver

2014-08-19 13:19  sandermatt

	* [r14206] cp_control_types.F, cp_control_utils.F,
	  input_cp2k_dft.F, motion/rt_propagation.F,
	  rt_propagation_methods.F, rt_propagation_types.F,
	  rt_propagation_utils.F, rt_propagator_init.F: rtp: Add option for
	  orthonormal basis

2014-08-19 12:51  ibethune

	* [r14205] dbcsr/dbcsr_block_access__nametype1_.template,
	  dbcsr/dbcsr_block_access_c.f90, dbcsr/dbcsr_block_access_d.f90,
	  dbcsr/dbcsr_block_access_s.f90, dbcsr/dbcsr_block_access_z.f90,
	  dbcsr/dbcsr_block_operations__nametype1_.template,
	  dbcsr/dbcsr_block_operations_c.f90,
	  dbcsr/dbcsr_block_operations_d.f90,
	  dbcsr/dbcsr_block_operations_s.f90,
	  dbcsr/dbcsr_block_operations_z.f90,
	  dbcsr/dbcsr_data_methods_low__nametype1_.template,
	  dbcsr/dbcsr_data_methods_low_c.f90,
	  dbcsr/dbcsr_data_methods_low_d.f90,
	  dbcsr/dbcsr_data_methods_low_s.f90,
	  dbcsr/dbcsr_data_methods_low_z.f90,
	  dbcsr/dbcsr_operations_low__nametype1_.template,
	  dbcsr/dbcsr_operations_low_c.f90,
	  dbcsr/dbcsr_operations_low_d.f90,
	  dbcsr/dbcsr_operations_low_s.f90,
	  dbcsr/dbcsr_operations_low_z.f90,
	  dbcsr/dbcsr_ptr_util__nametype1_.template,
	  dbcsr/dbcsr_ptr_util_c.f90, dbcsr/dbcsr_ptr_util_d.f90,
	  dbcsr/dbcsr_ptr_util_i.f90, dbcsr/dbcsr_ptr_util_l.f90,
	  dbcsr/dbcsr_ptr_util_s.f90, dbcsr/dbcsr_ptr_util_z.f90,
	  dbcsr/dbcsr_work_operations.F, tmc/tmc_analysis.F,
	  tmc/tmc_calculations.F, tmc/tmc_move_handle.F,
	  tmc/tmc_tree_search.F: Fix more UNMATCHED_PROCEDURE_ARGUMENTs

2014-08-19 12:36  oschuett

	* [r14204] topology_util.F: Topology: Make input parsing of MASS
	  case insensitive

2014-08-19 12:22  sandermatt

	* [r14203] rt_propagation_methods.F: rtp: improve numerics

2014-08-19 10:59  jhutter

	* [r14201] qs_dftb_parameters.F: Adjust to change in parser
	  behaviour: Ignore leading quotes in string
	  when reading UFF parameter file

2014-08-19 10:57  jhutter

	* [r14200] kpoint_types.F: Explicitely initialize pointer

2014-08-19 07:23  mandes

	* [r14199] tmc/tmc_analysis.F, tmc/tmc_analysis_types.F: TMC
	  ANALYSIS: including the weighted volume in the pair correlation
	  function calculation

2014-08-18 15:03  sandermatt

	* [r14198] kpoint_types.F: fix issue with uninitialied pointers
	  (Ole Schuett)

2014-08-18 12:49  vondele

	* [r14196] kpoint_types.F: fix memory leak

2014-08-18 12:44  jhutter

	* [r14195] atomic_kind_types.F, cp_control_types.F,
	  cp_control_utils.F, header.F, input_constants.F,
	  input_cp2k_dft.F, input_cp2k_subsys.F, qs_dftb3_methods.F,
	  qs_dftb_coulomb.F, qs_dftb_dispersion.F, qs_dftb_matrices.F,
	  qs_dftb_parameters.F, qs_dftb_types.F, qs_dftb_utils.F,
	  qs_energy_types.F, qs_energy_utils.F, qs_environment.F,
	  qs_neighbor_lists.F, qs_scf_output.F, se_fock_matrix_ga.F,
	  se_fock_matrix_mpi.F: DFTB: added DFTB3 diagonal correction, two
	  regtests;
	  DFTB: allows for Grimme D3 dispersion correction (c6 and c8
	  only), three
	  regtests;
	  NDDO: allows for Grimme D3 dispersion correction (c6 and c8
	  only), three
	  regtests;

2014-08-18 10:03  tlaino

	* [r14194] input/cp_parser_methods.F: preserve quotes in the string
	  definition

2014-08-15 11:04  ibethune

	* [r14193] kpoint_types.F, pw/ps_wavelet_base.F,
	  qs_linres_nmr_epr_common_utils.F, tmc/tmc_analysis_types.F,
	  tmc/tmc_dot_tree.F, tmc/tmc_file_io.F, tmc/tmc_master.F,
	  tmc/tmc_messages.F, tmc/tmc_moves.F, tmc/tmc_setup.F,
	  tmc/tmc_tree_acceptance.F, tmc/tmc_tree_build.F,
	  tmc/tmc_worker.F, xc/xc.F, xc/xc_b97.F,
	  xc/xc_derivative_set_types.F, xc/xc_derivative_types.F,
	  xc/xc_derivatives.F, xc/xc_exchange_gga.F, xc/xc_hcth.F,
	  xc/xc_lyp.F, xc/xc_optx.F, xc/xc_pbe.F, xc/xc_rho_cflags_types.F,
	  xc/xc_xbecke88.F, xc/xc_xbecke88_long_range.F,
	  xc/xc_xbecke88_lr_adiabatic.F, xc/xc_xbecke_roussel.F,
	  xc/xc_xbeef.F, xc/xc_xbr_pbe_lda_hole_t_c_lr.F,
	  xc/xc_xpbe_hole_t_c_lr.F, xc/xc_xwpbe.F: Fixed another 100 or so
	  UNMATCHED_PARAM warnings

2014-08-14 12:53  jhutter

	* [r14191] cp_control_types.F, cp_control_utils.F,
	  input_cp2k_dft.F, qs_dftb_matrices.F: DFTB HBond correction to
	  gamma: allow for input parameter
	  Two new regtests added

2014-08-14 12:32  oschuett

	* [r14190] common/physcon.F, f77_interface.F,
	  metadyn_tools/graph_methods.F: Turned physical constants into
	  Fortran parameters

2014-08-14 12:26  sandermatt

	* [r14189] rt_propagator_init.F: rtp: remove unused variable

2014-08-13 15:12  sandermatt

	* [r14188] qs_initial_guess.F: precompiler seemed to make this line
	  too long

2014-08-13 14:07  jhutter

	* [r14187] kpoint_methods.F: Remove unused variable (prettify?)

2014-08-13 13:21  jhutter

	* [r14186] cp_symmetry.F, fermi_utils.F, fist_nonbond_env_types.F,
	  fm/cp_cfm_basic_linalg.F, fm/cp_cfm_diag.F, fm/cp_fm_diag.F,
	  fm/cp_fm_pool_types.F, fm/cp_fm_types.F, force_fields_input.F,
	  input_cp2k_dft.F, input_cp2k_kpoints.F, k290.F, kpoint_methods.F,
	  kpoint_types.F, manybody_quip.F, optbas_fenv_manipulation.F,
	  pair_potential_types.F, qs_core_energies.F, qs_energy_utils.F,
	  qs_environment.F, qs_environment_types.F, qs_gspace_mixing.F,
	  qs_initial_guess.F, qs_kinetic.F, qs_ks_methods.F,
	  qs_linres_epr_ownutils.F, qs_linres_nmr_epr_common_utils.F,
	  qs_mo_io.F, qs_mo_types.F, qs_neighbor_lists.F, qs_overlap.F,
	  qs_rho_methods.F, qs_rho_types.F, qs_scf.F,
	  qs_scf_diagonalization.F, qs_scf_initialization.F,
	  qs_scf_loop_utils.F, qs_scf_methods.F, qs_scf_output.F,
	  qs_scf_post_gpw.F, qs_scf_post_se.F, qs_scf_types.F,
	  qs_scf_wfn_mix.F, qs_wf_history_methods.F,
	  rt_propagation_output.F, rt_propagation_utils.F,
	  scptb_core_matrix.F, scptb_ks_matrix.F, xas_methods.F,
	  xas_restart.F, xas_tp_scf.F: Kpoint framework for Quickstep,
	  first step towards
	  a working kpoint enabled CP2K.
	  One new regtest in SCPTB/regtest-1

2014-08-12 08:08  tlaino

	* [r14183] qs_overlap.F: nullify pointer -> undef to associated
	  function

2014-08-12 08:03  tlaino

	* [r14182] manybody_quip.F: this is a shit...

2014-08-12 07:55  tlaino

	* [r14181] common/bibliography.F, fist_nonbond_env_types.F,
	  force_fields_all.F, force_fields_input.F, input_cp2k_mm.F,
	  manybody_potential.F, manybody_quip.F, pair_potential.F,
	  pair_potential_types.F: patch for manybody potential (QUIP)
	  (Noam) part 1 of 2.

2014-08-11 08:37  sandermatt

	* [r14180] rt_propagation_methods.F: rtp: fix complex mcweeny for
	  spin polarized systems

2014-08-07 06:16  vondele

	* [r14179] common/bibliography.F, dbcsrwrap/cp_dbcsr_interface.F,
	  input_cp2k_global.F: add DBCSR reference

2014-08-05 13:13  ibethune

	* [r14176] graphcon.F: Modified a comment as a test for new ifort
	  regtesters

2014-08-01 12:51  ibethune

	* [r14175] acc/acc_devmem.F, acc/acc_hostmem__nametype1_.template,
	  aobasis/ai_overlap.F, fm/cp_fm_basic_linalg.F,
	  fm/cp_fm_pool_types.F, fm/cp_fm_struct.F,
	  ma/ma_process_mapping.F, motion/cell_opt_utils.F,
	  motion/helium_interactions.F, motion/mc_coordinates.F,
	  motion/mc_ensembles.F, motion/mc_misc.F, motion/mc_run.F,
	  motion/mc_types.F, pw/dg_rho0_types.F, pw/dg_types.F,
	  pw/ps_wavelet_base.F, pw/ps_wavelet_kernel.F,
	  pw/ps_wavelet_methods.F, pw/ps_wavelet_util.F,
	  pw/pw_pool_types.F, pw/pw_spline_utils.F, pw/pw_types.F,
	  pw/realspace_grid_types.F, start/cp2k_runs.F, xc/xc_b97.F,
	  xc/xc_libxc.F: Next batch of UNMATCHED_PARAMETER fixes...

2014-07-31 16:02  oschuett

	* [r14174] iterate_matrix.F: Slight refactoring of purify_mcweeny()

2014-07-30 17:21  oschuett

	* [r14173] aobasis/ai_coulomb_test.F, base/machine_posix.f90,
	  cg_test.F, colvar_methods.F, common/cp_log_handling.F,
	  common/mathlib.F, common/spherical_harmonics.F,
	  dbcsr/dbcsr_example_1.F, dbcsr/dbcsr_example_2.F,
	  dbcsr/dbcsr_example_3.F, dbcsr/dbcsr_io.F,
	  dbcsr/dbcsr_performance_driver.F, dbcsr/dbcsr_test_driver.F,
	  distribution_methods.F, eip_silicon.F, fermi_utils.F, graphcon.F,
	  hfx_ri_methods.F, iterate_matrix.F, k290.F, ma/ma_affinity.F,
	  ma/ma_errors.F, ma/ma_kinds.F, ma/ma_process_mapping.F,
	  metadyn_tools/graph_methods.F, metadyn_tools/graph_utils.F,
	  mode_selective.F, motion/cp_lbfgs.F, motion/mc_coordinates.F,
	  motion/mc_move_control.F, motion/reftraj_util.F,
	  mpiwrap/message_passing.F, mulliken.F, optimize_basis_utils.F,
	  preconditioner.F, pw/cube_utils.F, pw/fft/fftw3_lib.F,
	  pw/fft/mltfftsg_tools.F, pw/ps_wavelet_base.F,
	  pw/ps_wavelet_fft3d.F, pw/ps_wavelet_scaling_function.F,
	  pw/realspace_grid_types.F, qs_collocate_density.F,
	  qs_conductivity.F, qs_integrate_potential_low.F, qs_ks_methods.F,
	  qs_ks_utils.F, qs_loc_utils.F, qs_mo_methods.F,
	  qs_rho_atom_methods.F, se_ga_tools.F, start/cp2k_runs.F,
	  task_list_methods.F, tmc/tmc_cancelation.F, tmc/tmc_dot_tree.F,
	  tmc/tmc_messages.F: Fix more hard-encoded output_unit=6

2014-07-30 12:32  sandermatt

	* [r14172] rt_matrix_exp_dbcsr.F, rt_propagation_methods.F,
	  rt_propagation_types.F: minor cleanup

2014-07-29 20:49  ibethune

	* [r14171] colvar_types.F, common/cp_error_handling.F,
	  common/cp_log_handling.F, common/cp_para_env.F,
	  common/distribution_1d_types.F, common/reference_manager.F,
	  ep_qs_types.F, hfx_communication.F, hfx_energy_potential.F,
	  hfx_types.F, input/input_val_types.F, input_cp2k_subsys.F,
	  mpiwrap/message__nametype1__passing.template,
	  mpiwrap/message_c_passing.f90, mpiwrap/message_d_passing.f90,
	  mpiwrap/message_i_passing.f90, mpiwrap/message_l_passing.f90,
	  mpiwrap/message_passing.F, mpiwrap/message_r_passing.f90,
	  mpiwrap/message_z_passing.f90, optimize_input.F, qmmm_elpot.F,
	  qmmm_init.F, qs_linres_nmr_shift.F, qs_p_sparse_psi.F,
	  qs_wf_history_methods.F, replica_methods.F, replica_types.F,
	  s_square_methods.F, scp_environment_types.F, subcell_types.F:
	  Fixed another 100+ UNMATCHED_PARAMETER warnings

2014-07-28 14:59  vondele

	* [r14170] task_list_methods.F: fix location of barrier (Alfio)

2014-07-28 14:45  vondele

	* [r14169] qs_oce_methods.F: some header cleanup

2014-07-28 11:08  oschuett

	* [r14165] al_system_dynamics.F, al_system_init.F,
	  al_system_mapping.F, averages_types.F, barostat_types.F,
	  barostat_utils.F, bfgs_optimizer.F, cell_opt.F, cell_opt_types.F,
	  cell_opt_utils.F, cg_optimizer.F, cg_utils.F, cp_lbfgs.F,
	  cp_lbfgs_geo.F, cp_lbfgs_optimizer_gopt.F,
	  csvr_system_dynamics.F, csvr_system_init.F,
	  csvr_system_mapping.F, dimer_methods.F, dimer_types.F,
	  dimer_utils.F, extended_system_dynamics.F,
	  extended_system_init.F, extended_system_mapping.F,
	  free_energy_methods.F, geo_opt.F, glbopt_callback.F,
	  gle_system_dynamics.F, gopt_f77_methods.F, gopt_f77_methods.h,
	  gopt_f_methods.F, gopt_f_types.F, gopt_param_types.F,
	  helium_interactions.F, helium_methods.F, helium_sampling.F,
	  input_cp2k_restarts.F, input_cp2k_vib.F, integrator.F,
	  integrator_utils.F, mc_control.F, mc_coordinates.F,
	  mc_ensembles.F, mc_environment_types.F, mc_ge_moves.F, mc_misc.F,
	  mc_move_control.F, mc_moves.F, mc_run.F, mc_types.F,
	  md_conserved_quantities.F, md_ener_types.F, md_energies.F,
	  md_environment_types.F, md_run.F, md_util.F, md_vel_utils.F,
	  mdctrl_methods.F, motion, motion/PACKAGE,
	  motion/al_system_dynamics.F, motion/al_system_init.F,
	  motion/al_system_mapping.F, motion/averages_types.F,
	  motion/barostat_types.F, motion/barostat_utils.F,
	  motion/bfgs_optimizer.F, motion/cell_opt.F,
	  motion/cell_opt_types.F, motion/cell_opt_utils.F,
	  motion/cg_optimizer.F, motion/cg_utils.F, motion/cp_lbfgs.F,
	  motion/cp_lbfgs_geo.F, motion/cp_lbfgs_optimizer_gopt.F,
	  motion/csvr_system_dynamics.F, motion/csvr_system_init.F,
	  motion/csvr_system_mapping.F, motion/dimer_methods.F,
	  motion/dimer_types.F, motion/dimer_utils.F,
	  motion/extended_system_dynamics.F, motion/extended_system_init.F,
	  motion/extended_system_mapping.F, motion/free_energy_methods.F,
	  motion/geo_opt.F, motion/glbopt_callback.F,
	  motion/gle_system_dynamics.F, motion/gopt_f77_methods.F,
	  motion/gopt_f77_methods.h, motion/gopt_f_methods.F,
	  motion/gopt_f_types.F, motion/gopt_param_types.F,
	  motion/helium_interactions.F, motion/helium_methods.F,
	  motion/helium_sampling.F, motion/input_cp2k_restarts.F,
	  motion/input_cp2k_vib.F, motion/integrator.F,
	  motion/integrator_utils.F, motion/mc_control.F,
	  motion/mc_coordinates.F, motion/mc_ensembles.F,
	  motion/mc_environment_types.F, motion/mc_ge_moves.F,
	  motion/mc_misc.F, motion/mc_move_control.F, motion/mc_moves.F,
	  motion/mc_run.F, motion/mc_types.F,
	  motion/md_conserved_quantities.F, motion/md_ener_types.F,
	  motion/md_energies.F, motion/md_environment_types.F,
	  motion/md_run.F, motion/md_util.F, motion/md_vel_utils.F,
	  motion/mdctrl_methods.F, motion/neb_io.F, motion/neb_md_utils.F,
	  motion/neb_methods.F, motion/neb_opt_utils.F, motion/neb_types.F,
	  motion/neb_utils.F, motion/pint_gle.F, motion/pint_io.F,
	  motion/pint_methods.F, motion/pint_normalmode.F,
	  motion/pint_public.F, motion/pint_staging.F,
	  motion/pint_transformations.F, motion/pint_types.F,
	  motion/reftraj_types.F, motion/reftraj_util.F,
	  motion/rt_propagation.F, motion/shell_opt.F,
	  motion/simpar_methods.F, motion/tamc_run.F,
	  motion/thermal_region_types.F, motion/thermal_region_utils.F,
	  motion/thermostat_methods.F, motion/thermostat_types.F,
	  motion/thermostat_utils.F, motion/velocity_verlet_control.F,
	  motion/vibrational_analysis.F, motion/wiener_process.F, neb_io.F,
	  neb_md_utils.F, neb_methods.F, neb_opt_utils.F, neb_types.F,
	  neb_utils.F, pint_gle.F, pint_io.F, pint_methods.F,
	  pint_normalmode.F, pint_public.F, pint_staging.F,
	  pint_transformations.F, pint_types.F, reftraj_types.F,
	  reftraj_util.F, rt_propagation.F, shell_opt.F, simpar_methods.F,
	  start/PACKAGE, swarm/PACKAGE, tamc_run.F, thermal_region_types.F,
	  thermal_region_utils.F, thermostat_methods.F, thermostat_types.F,
	  thermostat_utils.F, velocity_verlet_control.F,
	  vibrational_analysis.F, wiener_process.F: Create motion package

2014-07-28 10:30  ibethune

	* [r14163] admm_utils.F,
	  common/cp_linked_list__nametype1_.template,
	  dbcsrwrap/cp_dbcsr_interface.F, eip_silicon.F, ep_methods.F,
	  farming_types.F, fm/cp_linked_list_fm.F, hfx_derivatives.F,
	  hfx_ri_methods.F, input/cp_linked_list_char.F,
	  input/cp_linked_list_int.F, input/cp_linked_list_logical.F,
	  input/cp_linked_list_real.F, input/cp_linked_list_val.F,
	  input/input_section_types.F, mc_control.F, mc_misc.F, mc_moves.F,
	  mc_run.F, md_conserved_quantities.F, metadynamics_types.F,
	  mixed_environment_utils.F, neb_types.F, pw/cp_linked_list_3d_r.F,
	  pw/cp_linked_list_pw.F, pw/cp_linked_list_rs.F, qmmm_types.F,
	  qs_kpp1_env_methods.F, qs_linres_current.F, qs_mo_methods.F,
	  qs_neighbor_lists.F, qs_oce_methods.F, qs_scf_post_gpw.F,
	  rt_propagation_methods.F, semi_empirical_int_ana.F,
	  splines_methods.F, virial_types.F, xas_tp_scf.F,
	  xc/cp_linked_list_xc_deriv.F, xc_adiabatic_methods.F: Start
	  fixing UNMATCHED_PROCEDURE_ARGUMENT messages, 10% done

2014-07-28 09:35  oschuett

	* [r14162] input_cp2k_restarts.F, input_restart_force_eval.F,
	  input_restart_rng.F, md_vel_utils.F, qmmm_update.F: Make
	  qmmm_update.F independent from input_cp2k_restarts.F

2014-07-28 09:19  oschuett

	* [r14161] input_cp2k_restarts.F, integrator.F, qmmm_update.F: Make
	  qmmm_update_force_mixing_env() independent from md_env

2014-07-28 09:01  oschuett

	* [r14160] qmmm_update.F, wiener_process.F: Move
	  copy_wiener_process() into qmmm_update.F

2014-07-28 08:58  oschuett

	* [r14159] md_conserved_quantities.F, md_ener_types.F,
	  md_energies.F, qmmm_update.F: Calculate nfree_qm on the fly

2014-07-28 08:39  oschuett

	* [r14158] bsse.F, cp2k_info.F, input_cp2k_restarts.F,
	  optimize_input.F: Move write_restart_header() into cp2k_info.F

2014-07-28 08:28  jhutter

	* [r14157] qs_tddfpt_utils.F: [CP2K:5549] improvement to the print
	  of TDDFPT module

2014-07-28 08:19  vondele

	* [r14156] common/termination.F, input_cp2k_restarts.F: bug fix:
	  only write to output_unit>0, no inquire on output_unit<0, make
	  sure stop_program aborts if called from non-ionode.

2014-07-25 16:32  oschuett

	* [r14155] f77_interface.F, qs_energy.F, qs_scf_post_gpw.F,
	  rt_propagation.F: Fix hard-encoded unit 6 in f77_interface.F

2014-07-25 14:38  oschuett

	* [r14154] glbopt_callback.F, glbopt_history.F, glbopt_input.F,
	  glbopt_master.F, glbopt_mincrawl.F, glbopt_minhop.F,
	  glbopt_types.F, glbopt_worker.F, mdctrl_types.F, start/PACKAGE,
	  swarm, swarm.F, swarm/PACKAGE, swarm/glbopt_history.F,
	  swarm/glbopt_input.F, swarm/glbopt_master.F,
	  swarm/glbopt_mincrawl.F, swarm/glbopt_minhop.F,
	  swarm/glbopt_worker.F, swarm/swarm.F, swarm/swarm_input.F,
	  swarm/swarm_master.F, swarm/swarm_message.F,
	  swarm/swarm_message__nametype_.instantiation,
	  swarm/swarm_message__nametype_.template,
	  swarm/swarm_message_i4.f90, swarm/swarm_message_i4_1d.f90,
	  swarm/swarm_message_i8.f90, swarm/swarm_message_i8_1d.f90,
	  swarm/swarm_message_r4.f90, swarm/swarm_message_r4_1d.f90,
	  swarm/swarm_message_r8.f90, swarm/swarm_message_r8_1d.f90,
	  swarm/swarm_message_str.f90, swarm/swarm_mpi.F,
	  swarm/swarm_worker.F, swarm_input.F, swarm_master.F,
	  swarm_message.F, swarm_message__nametype_.instantiation,
	  swarm_message__nametype_.template, swarm_message_i4.f90,
	  swarm_message_i4_1d.f90, swarm_message_i8.f90,
	  swarm_message_i8_1d.f90, swarm_message_r4.f90,
	  swarm_message_r4_1d.f90, swarm_message_r8.f90,
	  swarm_message_r8_1d.f90, swarm_message_str.f90, swarm_mpi.F,
	  swarm_worker.F: Create swarm package

2014-07-25 13:54  marci73

	* [r14152] admm_utils.F, efield_utils.F, mp2.F, qs_energy.F,
	  qs_linres_nmr_utils.F, qs_mo_methods.F, qs_scf_post_gpw.F,
	  qs_scf_post_se.F, rt_propagation.F, rt_propagation_methods.F:
	  index of mo_cube; some unused variables

2014-07-25 13:53  ibethune

	* [r14151] dbcsr/dbcsr_mem_methods.F, dbcsr/dbcsr_mm_accdrv.F,
	  dbcsr/dbcsr_mm_cannon.F, dbcsr/dbcsr_mm_csr.F,
	  dbcsr/dbcsr_mm_hostdrv.F, dbcsr/dbcsr_mm_multrec.F,
	  dbcsr/dbcsr_mm_sched.F, dft_plus_u.F, fm/cp_fm_pool_types.F,
	  input_cp2k_restarts.F, lri_environment_types.F,
	  qs_linres_current.F, qs_linres_nmr_epr_common_utils.F: Modify
	  doxify to correctly process equations in comment blocks, and
	  apply it to the code.

2014-07-25 12:24  ibethune

	* [r14150] dbcsr/dbcsr_dist_operations.F,
	  dbcsr/dbcsr_mem_methods.F, dbcsr/dbcsr_mm_accdrv.F,
	  dbcsr/dbcsr_mm_cannon.F, dbcsr/dbcsr_mm_csr.F,
	  dbcsr/dbcsr_mm_hostdrv.F, dbcsr/dbcsr_mm_multrec.F,
	  dbcsr/dbcsr_mm_sched.F, dbcsr/min_heap.F, input_cp2k_restarts.F,
	  kg_min_heap.F: Fix some formatting that confused doxify

2014-07-25 09:45  oschuett

	* [r14149] input_cp2k_dft.F: Input Description Change

2014-07-25 09:20  ibethune

	* [r14148] task_list_methods.F: Remove debug code that slipped into
	  the last commit.

2014-07-24 21:13  ibethune

	* [r14146] acc/acc_device.F, acc/acc_devmem.F,
	  acc/acc_devmem__nametype_.template, acc/acc_event.F,
	  acc/acc_hostmem.F, acc/acc_hostmem__nametype1_.template,
	  acc/acc_stream.F, admm_methods.F, admm_types.F, admm_utils.F,
	  al_system_dynamics.F, al_system_init.F, al_system_mapping.F,
	  al_system_types.F, almo_scf.F, almo_scf_aux2_methods.F,
	  almo_scf_aux_types.F, almo_scf_methods.F, almo_scf_special.F,
	  aobasis/ai_angmom.F, aobasis/ai_coulomb.F,
	  aobasis/ai_coulomb_test.F, aobasis/ai_derivatives.F,
	  aobasis/ai_elec_field.F, aobasis/ai_eri_debug.F,
	  aobasis/ai_fermi_contact.F, aobasis/ai_geminals.F,
	  aobasis/ai_geminals_debug.F, aobasis/ai_geminals_utils.F,
	  aobasis/ai_moments.F, aobasis/ai_onecenter.F,
	  aobasis/ai_oneelectron.F, aobasis/ai_os_rr.F,
	  aobasis/ai_overlap.F, aobasis/ai_overlap3.F,
	  aobasis/ai_overlap3_debug.F, aobasis/ai_overlap_aabb.F,
	  aobasis/ai_overlap_debug.F, aobasis/ai_overlap_ppl.F,
	  aobasis/ai_spin_orbit.F, aobasis/ai_verfc.F, aobasis/ao_util.F,
	  aobasis/basis_set_types.F, aobasis/orbital_pointers.F,
	  aobasis/orbital_symbols.F,
	  aobasis/orbital_transformation_matrices.F, aobasis/sto_ng.F,
	  atom.F, atom_basis.F, atom_electronic_structure.F, atom_energy.F,
	  atom_fit.F, atom_kind_orbitals.F, atom_operators.F,
	  atom_optimization.F, atom_output.F, atom_pseudo.F, atom_types.F,
	  atom_utils.F, atom_xc.F, atomic_charges.F, atomic_kind_types.F,
	  atoms_input.F, atprop_types.F, averages_types.F,
	  barostat_types.F, barostat_utils.F, base/kinds.F, base/machine.F,
	  beta_gamma_psi.F, bfgs_optimizer.F, bsse.F, cell_methods.F,
	  cell_opt.F, cell_opt_types.F, cell_opt_utils.F, cg_optimizer.F,
	  cg_test.F, cg_utils.F, colvar_methods.F, colvar_types.F,
	  colvar_utils.F, common/bessel_lib.F, common/bibliography.F,
	  common/cp_array__nametype1__utils.template,
	  common/cp_array_i_utils.F, common/cp_array_logical_utils.F,
	  common/cp_array_r_utils.F, common/cp_error_handling.F,
	  common/cp_files.F, common/cp_linked_list__nametype1_.template,
	  common/cp_log_handling.F, common/cp_para_env.F,
	  common/cp_result_methods.F, common/cp_result_types.F,
	  common/cp_units.F, common/cuda_profiling.F,
	  common/dict__keytype___valuetype_.template,
	  common/dict_i4tuple_callstat.F, common/dict_str_i4.F,
	  common/distribution_1d_types.F, common/eigenvalueproblems.F,
	  common/erf_fn.F, common/f77_blas_extra.F,
	  common/f77_blas_generic.F, common/f77_blas_poison.F,
	  common/fparser.F, common/gamma.F, common/glob_matching.F,
	  common/kahan_sum.F, common/lapack.F, common/lebedev.F,
	  common/linear_systems.F, common/list__valuetype_.template,
	  common/list_callstackentry.F, common/list_routinereport.F,
	  common/list_routinestat.F, common/list_timerenv.F,
	  common/mathlib.F, common/memory_utilities.F,
	  common/parallel_rng_types.F, common/periodic_table.F,
	  common/physcon.F, common/powell.F, common/reference_manager.F,
	  common/spherical_harmonics.F, common/string_table.F,
	  common/string_utilities.F, common/structure_factors.F,
	  common/termination.F, common/timings.F, common/timings_report.F,
	  common/util.F, common/xml_parser.F, constraint.F,
	  constraint_3x3.F, constraint_4x6.F, constraint_clv.F,
	  constraint_fxd.F, constraint_util.F, constraint_vsite.F,
	  core_ae.F, core_ppl.F, core_ppnl.F, cp2k_debug.F, cp2k_info.F,
	  cp_control_types.F, cp_control_utils.F, cp_dbcsr_cholesky.F,
	  cp_dbcsr_cp2k_link.F, cp_dbcsr_diag.F, cp_dbcsr_operations.F,
	  cp_dbcsr_output.F, cp_dbcsr_util.F, cp_ddapc.F,
	  cp_ddapc_forces.F, cp_ddapc_methods.F, cp_ddapc_types.F,
	  cp_ddapc_util.F, cp_external_control.F, cp_gemm_interface.F,
	  cp_lbfgs.F, cp_lbfgs_geo.F, cp_lbfgs_optimizer_gopt.F,
	  cp_ma_interface.F, cp_output_handling.F,
	  cp_realspace_grid_cube.F, cp_realspace_grid_init.F,
	  cp_spline_utils.F, cp_subsys_methods.F, cp_subsys_types.F,
	  cp_symmetry.F, csvr_system_dynamics.F, csvr_system_init.F,
	  csvr_system_mapping.F, csvr_system_types.F, csvr_system_utils.F,
	  d3_poly.F, damping_dipole_types.F, dbcsr/array_types.F,
	  dbcsr/btree__nametype1__k__nametype2__v.template,
	  dbcsr/btree_i8_k_cp2d_v.F, dbcsr/btree_i8_k_dp2d_v.F,
	  dbcsr/btree_i8_k_sp2d_v.F, dbcsr/btree_i8_k_zp2d_v.F,
	  dbcsr/dbcsr_acc_operations.F, dbcsr/dbcsr_blas_operations.F,
	  dbcsr/dbcsr_block_access.F,
	  dbcsr/dbcsr_block_access__nametype1_.template,
	  dbcsr/dbcsr_block_access_c.f90, dbcsr/dbcsr_block_access_d.f90,
	  dbcsr/dbcsr_block_access_s.f90, dbcsr/dbcsr_block_access_z.f90,
	  dbcsr/dbcsr_block_operations.F,
	  dbcsr/dbcsr_block_operations__nametype1_.template,
	  dbcsr/dbcsr_block_operations_c.f90,
	  dbcsr/dbcsr_block_operations_d.f90,
	  dbcsr/dbcsr_block_operations_s.f90,
	  dbcsr/dbcsr_block_operations_z.f90, dbcsr/dbcsr_config.F,
	  dbcsr/dbcsr_data_methods.F, dbcsr/dbcsr_data_methods_low.F,
	  dbcsr/dbcsr_data_methods_low__nametype1_.template,
	  dbcsr/dbcsr_data_methods_low_c.f90,
	  dbcsr/dbcsr_data_methods_low_d.f90,
	  dbcsr/dbcsr_data_methods_low_s.f90,
	  dbcsr/dbcsr_data_methods_low_z.f90,
	  dbcsr/dbcsr_data_operations.F, dbcsr/dbcsr_dist_operations.F,
	  dbcsr/dbcsr_error_handling.F, dbcsr/dbcsr_example_1.F,
	  dbcsr/dbcsr_example_2.F, dbcsr/dbcsr_example_3.F,
	  dbcsr/dbcsr_index_operations.F, dbcsr/dbcsr_io.F,
	  dbcsr/dbcsr_iterator_operations.F,
	  dbcsr/dbcsr_iterator_operations__nametype1_.template,
	  dbcsr/dbcsr_iterator_operations_c.f90,
	  dbcsr/dbcsr_iterator_operations_d.f90,
	  dbcsr/dbcsr_iterator_operations_s.f90,
	  dbcsr/dbcsr_iterator_operations_z.f90, dbcsr/dbcsr_mem_methods.F,
	  dbcsr/dbcsr_methods.F, dbcsr/dbcsr_mm_accdrv.F,
	  dbcsr/dbcsr_mm_cannon.F,
	  dbcsr/dbcsr_mm_cannon__nametype1_.template,
	  dbcsr/dbcsr_mm_cannon_c.f90, dbcsr/dbcsr_mm_cannon_d.f90,
	  dbcsr/dbcsr_mm_cannon_s.f90, dbcsr/dbcsr_mm_cannon_z.f90,
	  dbcsr/dbcsr_mm_csr.F, dbcsr/dbcsr_mm_hostdrv.F,
	  dbcsr/dbcsr_mm_hostdrv__nametype1_.template,
	  dbcsr/dbcsr_mm_hostdrv_c.f90, dbcsr/dbcsr_mm_hostdrv_d.f90,
	  dbcsr/dbcsr_mm_hostdrv_s.f90, dbcsr/dbcsr_mm_hostdrv_z.f90,
	  dbcsr/dbcsr_mm_multrec.F, dbcsr/dbcsr_mm_sched.F,
	  dbcsr/dbcsr_mp_operations.F,
	  dbcsr/dbcsr_mp_operations__nametype1_.template,
	  dbcsr/dbcsr_mp_operations_c.f90, dbcsr/dbcsr_mp_operations_d.f90,
	  dbcsr/dbcsr_mp_operations_s.f90, dbcsr/dbcsr_mp_operations_z.f90,
	  dbcsr/dbcsr_operations.F, dbcsr/dbcsr_operations_low.F,
	  dbcsr/dbcsr_operations_low__nametype1_.template,
	  dbcsr/dbcsr_operations_low_c.f90,
	  dbcsr/dbcsr_operations_low_d.f90,
	  dbcsr/dbcsr_operations_low_s.f90,
	  dbcsr/dbcsr_operations_low_z.f90,
	  dbcsr/dbcsr_performance_multiply.F, dbcsr/dbcsr_ptr_util.F,
	  dbcsr/dbcsr_ptr_util__nametype1_.template,
	  dbcsr/dbcsr_ptr_util_c.f90, dbcsr/dbcsr_ptr_util_d.f90,
	  dbcsr/dbcsr_ptr_util_i.f90, dbcsr/dbcsr_ptr_util_l.f90,
	  dbcsr/dbcsr_ptr_util_s.f90, dbcsr/dbcsr_ptr_util_z.f90,
	  dbcsr/dbcsr_test_add.F, dbcsr/dbcsr_test_methods.F,
	  dbcsr/dbcsr_test_multiply.F, dbcsr/dbcsr_tests.F,
	  dbcsr/dbcsr_toollib.F, dbcsr/dbcsr_transformations.F,
	  dbcsr/dbcsr_types.F, dbcsr/dbcsr_util.F,
	  dbcsr/dbcsr_work_operations.F,
	  dbcsr/dbcsr_work_operations__nametype1_.template,
	  dbcsr/dbcsr_work_operations_c.f90,
	  dbcsr/dbcsr_work_operations_d.f90,
	  dbcsr/dbcsr_work_operations_s.f90,
	  dbcsr/dbcsr_work_operations_z.f90, dbcsr/min_heap.F, dbcsr/smm.F,
	  dbcsrwrap/cp_dbcsr_interface.F,
	  dbcsrwrap/cp_dbcsr_interface__nametype1_.template,
	  dimer_methods.F, dimer_types.F, dimer_utils.F,
	  distribution_2d_types.F, distribution_methods.F,
	  distribution_optimize.F, dkh_main.F, dm_ls_chebyshev.F,
	  dm_ls_scf.F, dm_ls_scf_curvy.F, dm_ls_scf_methods.F,
	  dm_ls_scf_qs.F, dm_ls_scf_types.F, efield_utils.F,
	  eip_environment.F, eip_environment_types.F, eip_main.F,
	  eip_silicon.F, environment.F, ep_f77.F, ep_f77_low.F,
	  ep_methods.F, ep_qs_types.F, et_coupling.F, et_coupling_types.F,
	  ewald_environment_types.F, ewald_pw_methods.F, ewald_pw_types.F,
	  ewald_spline_util.F, ewalds.F, ewalds_multipole.F,
	  ewalds_multipole_debug.F, exclusion_types.F,
	  extended_system_dynamics.F, extended_system_init.F,
	  extended_system_mapping.F, extended_system_types.F,
	  external_potential_methods.F, external_potential_types.F,
	  f77_interface.F, farming_methods.F, farming_types.F,
	  fermi_utils.F, fist_energy_types.F, fist_environment.F,
	  fist_environment_types.F, fist_force.F, fist_intra_force.F,
	  fist_main.F, fist_neighbor_list_control.F,
	  fist_neighbor_list_types.F, fist_neighbor_lists.F,
	  fist_nonbond_env_types.F, fist_nonbond_force.F, fist_pol_scf.F,
	  fm/cp_blacs_calls.F, fm/cp_blacs_env.F, fm/cp_cfm_basic_linalg.F,
	  fm/cp_cfm_diag.F, fm/cp_cfm_types.F, fm/cp_fm_basic_linalg.F,
	  fm/cp_fm_cholesky.F, fm/cp_fm_diag.F, fm/cp_fm_pool_types.F,
	  fm/cp_fm_struct.F, fm/cp_fm_types.F, fm/cp_fm_vect.F,
	  fm/cp_linked_list_fm.F, force_env_methods.F, force_env_types.F,
	  force_env_utils.F, force_field_types.F, force_fields.F,
	  force_fields_all.F, force_fields_ext.F, force_fields_input.F,
	  force_fields_util.F, fp_methods.F, fp_types.F,
	  free_energy_methods.F, free_energy_types.F,
	  ga_environment_types.F, gauss_colloc.F, gaussian_gridlevels.F,
	  geo_opt.F, glbopt_callback.F, glbopt_history.F, glbopt_input.F,
	  glbopt_master.F, glbopt_mincrawl.F, glbopt_minhop.F,
	  glbopt_worker.F, gle_system_dynamics.F, gle_system_types.F,
	  gopt_f77_methods.F, gopt_f_methods.F, gopt_f_types.F,
	  gopt_param_types.F, graphcon.F, grid/fast.F, grid/grid_fast.F,
	  grid/xyz_to_vab_optimised.F, harris_energy_types.F,
	  harris_force.F, harris_force_types.F, harris_functional.F,
	  hartree_local_methods.F, hartree_local_types.F, header.F,
	  helium_common.F, helium_interactions.F, helium_io.F,
	  helium_methods.F, helium_sampling.F, hfx_admm_utils.F,
	  hfx_communication.F, hfx_compression_core_methods.F,
	  hfx_compression_methods.F, hfx_contract_block.F,
	  hfx_contraction_methods.F, hfx_derivatives.F,
	  hfx_energy_potential.F, hfx_helpers.F, hfx_libint_interface.F,
	  hfx_libint_wrapper.F, hfx_load_balance_methods.F,
	  hfx_pair_list_methods.F, hfx_ri_gemopt.F, hfx_ri_methods.F,
	  hfx_screening_methods.F, hfx_types.F,
	  input/cp_linked_list_char.F, input/cp_linked_list_int.F,
	  input/cp_linked_list_logical.F, input/cp_linked_list_real.F,
	  input/cp_linked_list_val.F, input/cp_parser_buffer_types.F,
	  input/cp_parser_ilist_methods.F, input/cp_parser_ilist_types.F,
	  input/cp_parser_inpp_methods.F, input/cp_parser_inpp_types.F,
	  input/cp_parser_methods.F, input/cp_parser_status_types.F,
	  input/cp_parser_types.F, input/input_enumeration_types.F,
	  input/input_keyword_types.F, input/input_parsing.F,
	  input/input_section_types.F, input/input_val_types.F,
	  input_cp2k_almo.F, input_cp2k_atom.F, input_cp2k_barostats.F,
	  input_cp2k_binary_restarts.F, input_cp2k_check.F,
	  input_cp2k_colvar.F, input_cp2k_dft.F, input_cp2k_force_eval.F,
	  input_cp2k_free_energy.F, input_cp2k_global.F, input_cp2k_ls.F,
	  input_cp2k_md.F, input_cp2k_mm.F, input_cp2k_motion_print.F,
	  input_cp2k_mp2.F, input_cp2k_poisson.F,
	  input_cp2k_properties_dft.F, input_cp2k_qmmm.F,
	  input_cp2k_read.F, input_cp2k_restarts.F,
	  input_cp2k_restarts_util.F, input_cp2k_rsgrid.F,
	  input_cp2k_subsys.F, input_cp2k_thermostats.F, input_cp2k_xc.F,
	  input_optimize_basis.F, input_optimize_input.F, integrator.F,
	  integrator_utils.F, ipi_driver.F, iterate_matrix.F, k290.F,
	  kg_correction.F, kg_environment.F, kg_environment_types.F,
	  kg_min_heap.F, kg_tnadd_mat.F, kg_vertex_coloring_methods.F,
	  library_tests.F, lri_debug_integrals.F,
	  lri_environment_methods.F, lri_environment_types.F, lri_forces.F,
	  lri_ks_methods.F, lri_optimize_ri_basis.F, ma/ma_affinity.F,
	  ma/ma_config.F, ma/ma_errors.F, ma/ma_process_mapping.F,
	  ma/ma_topology.F, ma/machine_architecture.F,
	  ma/machine_architecture_utils.F, manybody_eam.F,
	  manybody_potential.F, manybody_siepmann.F, manybody_tersoff.F,
	  mc_control.F, mc_coordinates.F, mc_ensembles.F,
	  mc_environment_types.F, mc_ge_moves.F, mc_misc.F,
	  mc_move_control.F, mc_moves.F, mc_run.F, mc_types.F,
	  md_conserved_quantities.F, md_ener_types.F, md_energies.F,
	  md_environment_types.F, md_run.F, md_util.F, md_vel_utils.F,
	  metadyn_tools/graph_methods.F, metadyn_tools/graph_utils.F,
	  metadynamics.F, metadynamics_types.F, metadynamics_utils.F,
	  minimax.F, minimax_rpa.F, mixed_energy_types.F,
	  mixed_environment.F, mixed_environment_types.F,
	  mixed_environment_utils.F, mixed_main.F,
	  mm_collocate_potential.F, mm_mapping_library.F, mode_selective.F,
	  mol_force.F, molden_utils.F, molecular_states.F,
	  molecule_kind_types.F, molecule_types_new.F, molsym.F,
	  moments_utils.F, motion_utils.F, mp2.F, mp2_cphf.F,
	  mp2_direct_method.F, mp2_gpw.F, mp2_laplace.F,
	  mp2_optimize_ri_basis.F, mp2_ri_gpw.F, mp2_ri_grad.F,
	  mp2_ri_grad_util.F, mp2_ri_libint.F, mp2_setup.F, mp2_types.F,
	  mpiwrap/message__nametype1__passing.template,
	  mpiwrap/message_c_passing.f90, mpiwrap/message_d_passing.f90,
	  mpiwrap/message_i_passing.f90, mpiwrap/message_l_passing.f90,
	  mpiwrap/message_passing.F, mpiwrap/message_r_passing.f90,
	  mpiwrap/message_z_passing.f90, mulliken.F, multipole_types.F,
	  neb_io.F, neb_md_utils.F, neb_methods.F, neb_opt_utils.F,
	  neb_types.F, neb_utils.F, optbas_fenv_manipulation.F,
	  optbas_opt_utils.F, optimize_basis.F, optimize_basis_types.F,
	  optimize_basis_utils.F, optimize_input.F, pair_potential.F,
	  pair_potential_coulomb.F, pair_potential_types.F,
	  pair_potential_util.F, particle_types.F, paw_proj_set_types.F,
	  pilaenv_hack.F, pint_gle.F, pint_io.F, pint_methods.F,
	  pint_normalmode.F, pint_public.F, pint_staging.F,
	  pint_transformations.F, pme.F, pme_tools.F,
	  population_analyses.F, preconditioner.F, preconditioner_types.F,
	  pw/cp_linked_list_3d_r.F, pw/cp_linked_list_pw.F,
	  pw/cp_linked_list_rs.F, pw/cube_utils.F, pw/dg_rho0_types.F,
	  pw/dg_types.F, pw/dgs.F, pw/fft/fft_lib.F, pw/fft/fftsg_lib.F,
	  pw/fft/fftw3_lib.F, pw/fft/mltfftsg_tools.F, pw/fft_tools.F,
	  pw/lazy.F, pw/mt_util.F, pw/ps_wavelet_base.F,
	  pw/ps_wavelet_fft3d.F, pw/ps_wavelet_kernel.F,
	  pw/ps_wavelet_methods.F, pw/ps_wavelet_scaling_function.F,
	  pw/ps_wavelet_types.F, pw/ps_wavelet_util.F, pw/pw_cuda.F,
	  pw/pw_grid_info.F, pw/pw_grids.F, pw/pw_methods.F,
	  pw/pw_poisson_methods.F, pw/pw_poisson_types.F,
	  pw/pw_pool_types.F, pw/pw_spline_utils.F, pw/pw_types.F,
	  pw/realspace_grid_cube.F, pw/realspace_grid_types.F,
	  pw_env_methods.F, pw_env_types.F, pw_poisson_read_input.F,
	  qmmm_create.F, qmmm_elpot.F, qmmm_ff_fist.F, qmmm_force_mixing.F,
	  qmmm_gaussian_init.F, qmmm_gaussian_input.F, qmmm_gpw_energy.F,
	  qmmm_gpw_forces.F, qmmm_image_charge.F, qmmm_init.F,
	  qmmm_links_methods.F, qmmm_per_elpot.F, qmmm_pw_grid.F,
	  qmmm_se_energy.F, qmmm_se_forces.F, qmmm_topology_util.F,
	  qmmm_types.F, qmmm_update.F, qmmm_util.F,
	  qs_block_davidson_types.F, qs_charges_types.F,
	  qs_collocate_density.F, qs_conductivity.F, qs_core_energies.F,
	  qs_core_hamiltonian.F, qs_density_mixing_types.F,
	  qs_dftb_coulomb.F, qs_dftb_dispersion.F, qs_dftb_matrices.F,
	  qs_dftb_parameters.F, qs_dftb_types.F, qs_dftb_utils.F,
	  qs_diis.F, qs_dispersion_nonloc.F, qs_dispersion_pairpot.F,
	  qs_dispersion_types.F, qs_dispersion_utils.F, qs_efield_berry.F,
	  qs_elec_field.F, qs_electric_field_gradient.F, qs_energy.F,
	  qs_energy_types.F, qs_energy_utils.F, qs_environment.F,
	  qs_environment_methods.F, qs_environment_types.F, qs_epr_hyp.F,
	  qs_external_density.F, qs_external_potential.F,
	  qs_fermi_contact.F, qs_force.F, qs_force_types.F,
	  qs_gapw_densities.F, qs_geminals.F, qs_grid_atom.F,
	  qs_gspace_mixing.F, qs_harmonics_atom.F, qs_initial_guess.F,
	  qs_integrate_potential_low.F, qs_integrate_potential_product.F,
	  qs_integrate_potential_single.F, qs_interactions.F,
	  qs_kpp1_env_methods.F, qs_kpp1_env_types.F,
	  qs_ks_apply_restraints.F, qs_ks_atom.F, qs_ks_methods.F,
	  qs_ks_qmmm_methods.F, qs_ks_utils.F, qs_linres_atom_current.F,
	  qs_linres_current_utils.F, qs_linres_epr_nablavks.F,
	  qs_linres_epr_ownutils.F, qs_linres_epr_utils.F,
	  qs_linres_issc_utils.F, qs_linres_methods.F, qs_linres_module.F,
	  qs_linres_nmr_shift.F, qs_linres_nmr_utils.F, qs_linres_op.F,
	  qs_linres_polar_utils.F, qs_linres_types.F, qs_loc_methods.F,
	  qs_loc_molecules.F, qs_loc_types.F, qs_loc_utils.F,
	  qs_local_rho_types.F, qs_localization_methods.F, qs_main.F,
	  qs_matrix_pools.F, qs_mo_methods.F, qs_mo_types.F,
	  qs_modify_pab_block.F, qs_moments.F, qs_neighbor_list_types.F,
	  qs_neighbor_lists.F, qs_oce_methods.F, qs_oce_types.F,
	  qs_operators_ao.F, qs_ot.F, qs_ot_eigensolver.F,
	  qs_ot_minimizer.F, qs_ot_scf.F, qs_ot_types.F, qs_outer_scf.F,
	  qs_p_env_methods.F, qs_p_env_types.F, qs_p_sparse_psi.F,
	  qs_pdos.F, qs_period_efield_types.F, qs_resp.F, qs_rho0_ggrid.F,
	  qs_rho0_methods.F, qs_rho0_types.F, qs_rho_atom_methods.F,
	  qs_rho_atom_types.F, qs_rho_methods.F, qs_rho_types.F, qs_scf.F,
	  qs_scf_block_davidson.F, qs_scf_diagonalization.F,
	  qs_scf_initialization.F, qs_scf_lanczos.F, qs_scf_loop_utils.F,
	  qs_scf_methods.F, qs_scf_output.F, qs_scf_post_dftb.F,
	  qs_scf_post_gpw.F, qs_scf_post_scptb.F, qs_scf_post_se.F,
	  qs_scf_types.F, qs_scf_wfn_mix.F, qs_spin_orbit.F,
	  qs_tddfpt_eigensolver.F, qs_tddfpt_module.F, qs_tddfpt_types.F,
	  qs_tddfpt_utils.F, qs_vxc.F, qs_vxc_atom.F,
	  qs_wf_history_methods.F, qs_wf_history_types.F, reftraj_types.F,
	  reftraj_util.F, rel_control_types.F, replica_methods.F,
	  replica_types.F, restraint.F, ri_environment_types.F, rmsd.F,
	  rpa_communication.F, rpa_ri_gpw.F, rs_pw_interface.F,
	  rt_delta_pulse.F, rt_hfx_utils.F, rt_make_propagators.F,
	  rt_matrix_exp.F, rt_matrix_exp_dbcsr.F, rt_propagation.F,
	  rt_propagation_methods.F, rt_propagation_output.F,
	  rt_propagation_types.F, rt_propagation_utils.F,
	  rt_propagator_init.F, rtp_admm_methods.F, s_square_methods.F,
	  sap_kind_types.F, scf_control_types.F, scp_coeff_types.F,
	  scp_delta_fock_matrix.F, scp_diis_utils.F, scp_dispersion.F,
	  scp_energy_types.F, scp_environment.F, scp_environment_types.F,
	  scp_fock_matrix_integrals.F, scp_force_types.F, scp_nddo_utils.F,
	  scptb_core_interactions.F, scptb_ks_matrix.F, scptb_parameters.F,
	  scptb_types.F, scptb_utils.F, se_core_core.F, se_core_matrix.F,
	  se_fock_matrix_control.F, se_fock_matrix_coulomb_ga.F,
	  se_fock_matrix_coulomb_mpi.F, se_fock_matrix_dbg.F,
	  se_fock_matrix_exchange.F, se_fock_matrix_ga.F,
	  se_fock_matrix_integrals.F, se_fock_matrix_mpi.F, se_ga_tools.F,
	  semi_empirical_expns3_methods.F, semi_empirical_expns3_types.F,
	  semi_empirical_int3_utils.F, semi_empirical_int_ana.F,
	  semi_empirical_int_arrays.F, semi_empirical_int_debug.F,
	  semi_empirical_int_gks.F, semi_empirical_int_num.F,
	  semi_empirical_int_utils.F, semi_empirical_integrals.F,
	  semi_empirical_mpole_methods.F, semi_empirical_mpole_types.F,
	  semi_empirical_par_utils.F, semi_empirical_parameters.F,
	  semi_empirical_store_int_types.F, semi_empirical_types.F,
	  semi_empirical_utils.F, shell_opt.F, shell_potential_types.F,
	  simpar_methods.F, simpar_types.F, soft_basis_set.F,
	  splines_methods.F, splines_types.F, spme.F, start/cp2k_runs.F,
	  start/cp2k_shell.F, start/f77_int_low.F, start/input_cp2k.F,
	  start/input_cp2k_motion.F, statistical_methods.F, stm_images.F,
	  subcell_types.F, surface_dipole.F, swarm.F, swarm_input.F,
	  swarm_master.F, swarm_message.F,
	  swarm_message__nametype_.template, swarm_mpi.F, swarm_worker.F,
	  t_c_g0.F, t_sh_p_s_c.F, tamc_run.F, taper_types.F,
	  task_list_methods.F, task_list_types.F, thermal_region_types.F,
	  thermal_region_utils.F, thermostat_mapping.F,
	  thermostat_methods.F, thermostat_types.F, thermostat_utils.F,
	  tmc/tmc_analysis.F, tmc/tmc_analysis_types.F,
	  tmc/tmc_calculations.F, tmc/tmc_cancelation.F,
	  tmc/tmc_dot_tree.F, tmc/tmc_file_io.F, tmc/tmc_master.F,
	  tmc/tmc_messages.F, tmc/tmc_move_handle.F, tmc/tmc_move_types.F,
	  tmc/tmc_moves.F, tmc/tmc_setup.F, tmc/tmc_tree_acceptance.F,
	  tmc/tmc_tree_build.F, tmc/tmc_tree_references.F,
	  tmc/tmc_tree_search.F, tmc/tmc_tree_types.F, tmc/tmc_worker.F,
	  topology.F, topology_amber.F, topology_cif.F,
	  topology_connectivity_util.F, topology_constraint_util.F,
	  topology_coordinate_util.F, topology_cp2k.F,
	  topology_generate_util.F, topology_gromos.F, topology_input.F,
	  topology_multiple_unit_cell.F, topology_pdb.F, topology_psf.F,
	  topology_types.F, topology_util.F, topology_xtl.F,
	  topology_xyz.F, velocity_verlet_control.F,
	  vibrational_analysis.F, virial_methods.F, virial_types.F,
	  wannier_states.F, whittaker.F, wiener_process.F, xas_control.F,
	  xas_env_types.F, xas_methods.F, xas_restart.F, xas_tp_scf.F,
	  xc/cp_linked_list_xc_deriv.F, xc/xc.F, xc/xc_atom.F, xc/xc_b97.F,
	  xc/xc_cs1.F, xc/xc_derivative_desc.F,
	  xc/xc_derivative_set_types.F, xc/xc_derivative_types.F,
	  xc/xc_derivatives.F, xc/xc_exchange_gga.F,
	  xc/xc_functionals_utilities.F, xc/xc_hcth.F, xc/xc_ke_gga.F,
	  xc/xc_libxc.F, xc/xc_lyp.F, xc/xc_lyp_adiabatic.F, xc/xc_optx.F,
	  xc/xc_pade.F, xc/xc_pbe.F, xc/xc_perdew86.F, xc/xc_perdew_wang.F,
	  xc/xc_perdew_zunger.F, xc/xc_rho_cflags_types.F,
	  xc/xc_rho_set_types.F, xc/xc_tfw.F, xc/xc_thomas_fermi.F,
	  xc/xc_tpss.F, xc/xc_vwn.F, xc/xc_xalpha.F, xc/xc_xbecke88.F,
	  xc/xc_xbecke88_long_range.F, xc/xc_xbecke88_lr_adiabatic.F,
	  xc/xc_xbecke_roussel.F, xc/xc_xbeef.F,
	  xc/xc_xbr_pbe_lda_hole_t_c_lr.F, xc/xc_xlda_hole_t_c_lr.F,
	  xc/xc_xpbe_hole_t_c_lr.F, xc/xc_xwpbe.F, xc_adiabatic_methods.F,
	  xc_adiabatic_utils.F, xc_pot_saop.F, xc_write_output.F,
	  xray_diffraction.F: Apply doxify script to (almost) all of CP2K
	  code-base

2014-07-21 15:09  jhutter

	* [r14141] mpiwrap/message_passing.F: Only update communicator
	  count if we have really created a communicator.

2014-07-21 08:41  dorotheagolze

	* [r14140] aobasis/ai_overlap_aabb.F, common/powell.F,
	  cp_control_types.F, cp_control_utils.F, input_cp2k_dft.F,
	  lri_debug_integrals.F, lri_environment_methods.F,
	  lri_environment_types.F, lri_optimize_ri_basis.F,
	  pw_env_methods.F, qs_environment.F, qs_neighbor_lists.F,
	  qs_scf_initialization.F: optimization of lri basis sets

2014-07-17 07:44  jhutter

	* [r14138] atom_operators.F: Clean variable definitions

2014-07-16 17:34  jhutter

	* [r14137] atom_kind_orbitals.F, atom_operators.F, atom_output.F,
	  atom_pseudo.F, atom_types.F: Generalized confinement potential
	  for atom calculations.
	  pot = (r/rc)^a with a real, two new regtests

2014-07-14 16:01  dorotheagolze

	* [r14136] qs_collocate_density.F, qs_integrate_potential_single.F:
	  bug fix for distribution of the lri density

2014-07-14 13:01  jhutter

	* [r14134] aobasis/ai_contraction.F, aobasis/ai_overlap.F: More
	  overlap integrals and contraction routines

2014-07-11 14:44  jhutter

	* [r14132] aobasis/ai_overlap.F: Bug fix for 2nd derivatives of
	  overlap integrals

2014-07-11 14:09  mkrack

	* [r14131] qs_overlap.F: Remove unused variable

2014-07-11 13:46  jhutter

	* [r14130] admm_methods.F, aobasis/ai_contraction.F,
	  aobasis/ai_kinetic.F, aobasis/ai_moments.F, aobasis/ai_overlap.F,
	  aobasis/ai_overlap_new.F, aobasis/basis_set_types.F, core_ppl.F,
	  core_ppnl.F, ep_methods.F, harris_force.F,
	  lri_environment_methods.F, mp2_optimize_ri_basis.F,
	  qs_core_hamiltonian.F, qs_environment_types.F, qs_force.F,
	  qs_force_types.F, qs_integral_utils.F, qs_kinetic.F,
	  qs_neighbor_list_types.F, qs_oce_methods.F, qs_overlap.F,
	  rtp_admm_methods.F, scptb_core_matrix.F, soft_basis_set.F,
	  xas_methods.F: Major refactoring of overlap and kinetic energy
	  integrals.
	  New routines for basic integrals and refactoring of
	  buildup for overlap and kinetic energy matrices.
	  Many small changes to adapt to new routines.

2014-07-10 20:10  ibethune

	* [r14127] base/machine_posix.f90: Add in flag
	  __HAS_NO_SHARED_GLIBC to support systems like ARCHER where
	  the glibc.so is not available at runtime for whatever reason.

2014-07-09 13:56  delben

	* [r14124] mp2_optimize_ri_basis.F: I don't get it ...

2014-07-09 12:56  delben

	* [r14123] dm_ls_scf.F, dm_ls_scf_methods.F, input_cp2k_ls.F,
	  input_cp2k_mp2.F, mp2_optimize_ri_basis.F, mp2_setup.F,
	  mp2_types.F: Several improvements and bugs fixed in the auxiliary
	  RI-MP2 basis
	  optimizer, added the BASIS_RI_cc-TZ file (tests/QS/ folder)
	  containing
	  primary and RI auxiliary basis at TZ level for the most common
	  elements.
	  Some additional files have been prettified.

2014-07-07 15:03  oschuett

	* [r14119] input_cp2k_mm.F: Input Description Change (Leila)

2014-07-07 08:51  vondele

	* [r14118] common/bibliography.F, dm_ls_scf.F, dm_ls_scf_methods.F,
	  dm_ls_scf_types.F, input_constants.F, input_cp2k_ls.F: Added
	  trace conserving non-monotonic purification (TC2) : Jonathan
	  Mullin

2014-07-04 12:23  mkrack

	* [r14114] xc/xc_libxc.F: Remove ^M characters at end of line which
	  enable prettify again

2014-07-04 12:06  jhutter

	* [r14113] xc/libxc_funcs_m.F, xc/xc_libxc.F: Libxc v2.1

2014-07-01 11:27  mkrack

	* [r14112] qs_scf_initialization.F, qs_scf_types.F: Recover added
	  timers

2014-07-01 09:02  marci73

	* [r14110] qs_scf.F, qs_scf_initialization.F, qs_scf_types.F:
	  deallocations

2014-07-01 08:36  mkrack

	* [r14109] qs_scf_initialization.F, qs_scf_types.F: Fix memory
	  leaks; prettify

2014-06-30 16:08  marci73

	* [r14108] cp_control_types.F, cp_control_utils.F,
	  input_cp2k_dft.F: eps_3c_reduce removed

2014-06-26 13:53  mkrack

	* [r14107] fm/cp_fm_types.F, input_cp2k_dft.F,
	  qs_scf_diagonalization.F, qs_scf_initialization.F,
	  qs_scf_methods.F, qs_scf_types.F: Block unused variables;
	  prettify

2014-06-26 13:28  marci73

	* [r14106] fm/cp_fm_types.F, input_constants.F, input_cp2k_dft.F,
	  mp2.F, qs_initial_guess.F, qs_scf_diagonalization.F,
	  qs_scf_initialization.F, qs_scf_methods.F, qs_scf_types.F:
	  dbcsr_multiply replaces cholesky_restore
	  

2014-06-25 12:19  vondele

	* [r14102] hfx_derivatives.F: fix mem leak in the threaded code

2014-06-25 12:06  mkrack

	* [r14101] hfx_derivatives.F: Remove unused work array

2014-06-24 18:31  vondele

	* [r14100] pw/pw_grids.F: refactor g vec length calculation. reset
	  one test, adjust tol.

2014-06-24 13:55  mkrack

	* [r14099] fm/cp_blacs_env.F, fm/cp_cfm_basic_linalg.F,
	  fm/cp_cfm_diag.F, fm/cp_cfm_types.F, fm/cp_fm_basic_linalg.F,
	  fm/cp_fm_cholesky.F, fm/cp_fm_struct.F, fm/cp_fm_types.F,
	  ma/ma_process_mapping.F, ma/ma_topology.F: * Block out last bunch
	  of unused variables
	  * Serial versions are clean now (-Werror flag added)
	  * Update sdbg and ssmp arch files
	  * Add ssmp regtest conf file

2014-06-24 09:32  mkrack

	* [r14098] cp_dbcsr_cholesky.F, fm/cp_fm_diag.F, qs_linres_op.F:
	  Block out unused variables for ssmp

2014-06-20 14:23  ceriottm

	* [r14094] input_cp2k_thermostats.F: Updated the reference to the
	  GLE4MD input generation page
	  
	  After the decommissioning of BerliOS.de, the input generation
	  page
	  has been moved to github pages.

2014-06-18 13:39  delben

	* [r14093] minimax_rpa.F: Problem with maximum number of
	  continuation line exceeded in minimax_rpa
	  fixed

2014-06-18 12:14  oschuett

	* [r14091] atom_xc.F, beta_gamma_psi.F, dbcsr/dbcsr_mm_cannon.F,
	  eip_silicon.F, hfx_energy_potential.F, minimax_rpa.F,
	  mp2_direct_method.F, mp2_gpw.F, mp2_ri_gpw.F, mp2_ri_grad.F,
	  mp2_ri_grad_util.F, mp2_ri_libint.F, qs_dispersion_pairpot.F,
	  rpa_ri_gpw.F, se_core_matrix.F, statistical_methods.F,
	  xc/xc_b97.F, xc/xc_libxc.F, xc/xc_lyp.F, xc/xc_lyp_adiabatic.F,
	  xc/xc_pbe.F, xc/xc_tpss.F, xc/xc_vwn.F,
	  xc/xc_xbecke88_long_range.F, xc/xc_xbecke88_lr_adiabatic.F,
	  xc/xc_xbecke_roussel.F, xc/xc_xpbe_hole_t_c_lr.F, xc/xc_xwpbe.F:
	  prettify: fix line continuations

2014-06-17 14:11  jhutter

	* [r14090] qs_overlap.F: Remove unused variables.

2014-06-17 13:07  mkrack

	* [r14089] acc/acc_devmem.F, acc/acc_hostmem.F, acc/acc_stream.F:
	  Prettify

2014-06-17 12:05  marci73

	* [r14088] qs_vxc_atom.F: test

2014-06-17 11:36  tlaino

	* [r14087] acc/acc_device.F, acc/acc_devmem.F, acc/acc_event.F,
	  acc/acc_hostmem.F, acc/acc_hostmem__nametype1_.template,
	  acc/acc_hostmem_c.f90, acc/acc_hostmem_d.f90,
	  acc/acc_hostmem_i.f90, acc/acc_hostmem_l.f90,
	  acc/acc_hostmem_r.f90, acc/acc_hostmem_z.f90, acc/acc_stream.F:
	  protect XLF from commit 14005. Avoid usage and definition of
	  C_PTR and related ISO_C_BINDING types, unless necessary for the
	  execution flow.

2014-06-17 09:07  mkrack

	* [r14086] ipi_driver.F, qs_dispersion_pairpot.F: Prettify

2014-06-17 08:01  marci73

	* [r14085] qs_vxc_atom.F: comment debug statement

2014-06-16 13:45  jhutter

	* [r14082] qs_dispersion_pairpot.F: Stabilize calculation of C6 for
	  large coordination
	  for the D3 method. Hope it works this time.

2014-06-16 13:44  jhutter

	* [r14081] atom_fit.F: Reduce output volume for basis set fits.

2014-06-16 09:38  tlaino

	* [r14080] minimax_rpa.F: split parameter definition into multiple
	  lines (not yet applied to the whole file for 255-lines
	  compliance, but only to those parts critical for XLF)

2014-06-16 08:14  ceriottm

	* [r14079] ipi_driver.F: REAL(8) --> REAL(KIND=dp) in ipi_driver.F
	  
	  Hopefully this will be OK with all compiler -- and it is more
	  consistent with CP2K style anyway.

2014-06-16 07:04  ceriottm

	* [r14078] ipi_driver.F: REAL*8 --> REAL(8) in ipi_driver
	  
	  Got bit by F2003 standard compliance check. Should be fixed now.

2014-06-16 06:32  ceriottm

	* [r14077] ipi_driver.F, sockets.c: Re-factored the sockets
	  interface to be easily replaced by F90 version
	  
	  Defined a module interface for write/readbuffer and some wrappers
	  that
	  convert F90 types in such a form they can be passed as a "void *"

2014-06-13 10:53  delben

	* [r14076] input_cp2k_mp2.F, minimax_rpa.F, mp2_setup.F,
	  mp2_types.F, rpa_ri_gpw.F: Minimax quadrature in the numerical
	  integration of the RI-RPA energy.

2014-06-06 15:54  tlaino

	* [r14074] base/machine_posix.f90: fix when pointer is not
	  associated

2014-05-30 08:47  vondele

	* [r14073] xc/xc_functionals_utilities.F: clean
	  xc_functionals_utilities.F

2014-05-30 08:44  vondele

	* [r14072] xc/xc.F, xc/xc_exchange_gga.F, xc/xc_ke_gga.F: some
	  cleanup in xc

2014-05-29 15:42  vondele

	* [r14071] pw/pw_methods.F: some cleanup in pw_methods

2014-05-29 15:35  vondele

	* [r14070] common/linear_systems.F: cleanup linear_systems

2014-05-29 15:31  vondele

	* [r14069] common/mathlib.F: some cleanup in mathlib

2014-05-29 15:26  vondele

	* [r14068] cp_dbcsr_operations.F: cleanup in cp_dbcsr_operations

2014-05-29 15:22  vondele

	* [r14067] admm_methods.F: some admm cleanups

2014-05-29 15:21  vondele

	* [r14066] common/string_utilities.F: some string util cleanups

2014-05-29 15:18  vondele

	* [r14065] hfx_helpers.F: some hfx cleanups

2014-05-29 15:14  vondele

	* [r14064] kg_environment.F, kg_vertex_coloring_methods.F: some kg
	  cleanups

2014-05-29 15:10  vondele

	* [r14063] tmc/tmc_calculations.F, tmc/tmc_messages.F: some tmc
	  cleanup

2014-05-28 15:32  vondele

	* [r14058] base/machine.F: avoid hard-coded input/output units

2014-05-28 11:11  vondele

	* [r14057] admm_methods.F, admm_types.F, admm_utils.F,
	  almo_scf_methods.F, cp_dbcsr_util.F, dm_ls_scf_methods.F,
	  hfx_communication.F, hfx_compression_methods.F,
	  hfx_contraction_methods.F, hfx_derivatives.F,
	  hfx_energy_potential.F, hfx_helpers.F, hfx_libint_interface.F,
	  hfx_libint_wrapper.F, hfx_libint_wrapper_types.F,
	  hfx_load_balance_methods.F, hfx_pair_list_methods.F,
	  hfx_screening_methods.F, hfx_types.F, kg_correction.F, minimax.F,
	  mp2_direct_method.F, mp2_ri_libint.F, pint_gle.F,
	  xc_adiabatic_methods.F: unify syntax in PUBLIC statement

2014-05-28 08:42  tlaino

	* [r14056] base/machine_posix.f90: fix KIND

2014-05-28 08:08  vondele

	* [r14055] dbcsrwrap/cp_dbcsr_interface.F, dm_ls_scf_curvy.F:
	  towards making the components of the cp_dbcsr_type private

2014-05-27 15:18  sandermatt

	* [r14054] rt_matrix_exp_dbcsr.F: rtp: remove unused subroutine

2014-05-26 15:39  vondele

	* [r14053] ma/ma_topology.F: ifdef a few more variables

2014-05-26 14:54  vondele

	* [r14052] ma/machine_architecture.F: #ifdef variable

2014-05-26 14:37  vondele

	* [r14051] dbcsr/dbcsr_types.F: remove unused variable

2014-05-26 14:29  vondele

	* [r14050] common/cp_array_i_utils.F,
	  common/cp_array_logical_utils.F, common/cp_array_r_utils.F,
	  common/dict_str_i4.F, common/list_routinereport.F,
	  dbcsr/dbcsr_data_methods_low.F, dbcsr/dbcsr_methods.F,
	  dbcsr/dbcsr_operations.F, dbcsr/dbcsr_operations_low.F: fix a few
	  more uses, restore templates

2014-05-26 14:19  vondele

	* [r14049] acc/acc_devmem.F, acc/acc_kinds.F, al_system_types.F,
	  almo_scf_aux2_methods.F, almo_scf_special.F, aobasis/ai_angmom.F,
	  aobasis/ai_coulomb.F, aobasis/ai_geminals.F,
	  aobasis/ai_onecenter.F, aobasis/ai_overlap3.F, aobasis/ao_util.F,
	  aobasis/basis_set_types.F, aobasis/orbital_pointers.F,
	  aobasis/orbital_transformation_matrices.F, atom_optimization.F,
	  atom_types.F, atom_utils.F, atomic_kind_types.F, atprop_types.F,
	  base/kinds.F, base/machine.F, cell_methods.F, cell_opt_types.F,
	  colvar_types.F, common/bessel_lib.F, common/cp_array_i_utils.F,
	  common/cp_array_logical_utils.F, common/cp_array_r_utils.F,
	  common/cp_para_env.F, common/cp_result_types.F,
	  common/cp_units.F, common/dict.F, common/dict_str_i4.F,
	  common/distribution_1d_types.F, common/eigenvalueproblems.F,
	  common/erf_fn.F, common/fparser.F, common/lebedev.F,
	  common/linear_systems.F, common/list.F,
	  common/list_routinereport.F, common/mathconstants.F,
	  common/mathlib.F, common/parallel_rng_types.F,
	  common/periodic_table.F, common/physcon.F,
	  common/spherical_harmonics.F, common/string_utilities.F,
	  common/timings.F, constraint_vsite.F, cp_control_types.F,
	  cp_dbcsr_cholesky.F, cp_dbcsr_diag.F, cp_dbcsr_operations.F,
	  cp_ddapc.F, cp_lbfgs_optimizer_gopt.F, cp_ma_interface.F,
	  csvr_system_types.F, dbcsr/array_types.F, dbcsr/dbcsr_api.F,
	  dbcsr/dbcsr_blas_operations.F, dbcsr/dbcsr_block_access.F,
	  dbcsr/dbcsr_block_operations.F, dbcsr/dbcsr_config.F,
	  dbcsr/dbcsr_data_methods.F, dbcsr/dbcsr_datatype.F,
	  dbcsr/dbcsr_dist_operations.F, dbcsr/dbcsr_error_handling.F,
	  dbcsr/dbcsr_index_operations.F, dbcsr/dbcsr_io.F,
	  dbcsr/dbcsr_iterator_operations.F, dbcsr/dbcsr_mem_methods.F,
	  dbcsr/dbcsr_methods.F, dbcsr/dbcsr_mp_operations.F,
	  dbcsr/dbcsr_operations.F, dbcsr/dbcsr_ptr_util.F,
	  dbcsr/dbcsr_test_methods.F, dbcsr/dbcsr_toollib.F,
	  dbcsr/dbcsr_types.F, dbcsr/dbcsr_util.F,
	  dbcsr/dbcsr_work_operations.F, dbcsr/min_heap.F,
	  dbcsrwrap/cp_dbcsr_interface.F, dimer_types.F,
	  distribution_2d_types.F, dm_ls_scf_types.F,
	  eip_environment_types.F, ep_methods.F, ep_qs_types.F,
	  et_coupling.F, et_coupling_types.F, ewald_environment_types.F,
	  extended_system_types.F, external_potential_types.F,
	  f77_interface.F, farming_types.F, fist_energy_types.F,
	  fist_environment_types.F, fist_force.F, fm/cp_blacs_calls.F,
	  fm/cp_cfm_basic_linalg.F, fm/cp_cfm_types.F,
	  fm/cp_fm_basic_linalg.F, fm/cp_fm_diag.F, fm/cp_fm_pool_types.F,
	  fm/cp_fm_struct.F, fm/cp_fm_types.F, free_energy_types.F,
	  gauss_colloc.F, gle_system_types.F, global_types.F,
	  gopt_f_methods.F, gopt_param_types.F, harris_energy_types.F,
	  harris_env_types.F, harris_force.F, harris_force_types.F,
	  harris_functional.F, hartree_local_types.F, helium_common.F,
	  helium_interactions.F, helium_io.F, helium_methods.F,
	  input/cp_parser_types.F, input/input_parsing.F,
	  input/input_section_types.F, input_cp2k_dft.F, input_cp2k_mm.F,
	  input_cp2k_poisson.F, iterate_matrix.F, kg_environment_types.F,
	  kg_min_heap.F, lri_environment_types.F, lri_ks_methods.F,
	  ma/ma_affinity.F, ma/ma_config.F, ma/ma_errors.F, ma/ma_kinds.F,
	  ma/ma_process_mapping.F, ma/ma_topology.F,
	  ma/machine_architecture.F, ma/machine_architecture_utils.F,
	  mc_environment_types.F, md_environment_types.F,
	  metadynamics_types.F, mixed_energy_types.F,
	  mixed_environment_types.F, mm_mapping_library.F,
	  mode_selective.F, molecule_kind_types.F, mp2_ri_gpw.F,
	  mp2_types.F, mpiwrap/message_passing.F, neb_utils.F,
	  optimize_basis_types.F, pair_potential_types.F,
	  pint_normalmode.F, pint_public.F, pint_staging.F, pme_tools.F,
	  preconditioner.F, pw/cube_utils.F, pw/dg_types.F, pw/dgs.F,
	  pw/fft/fftw3_lib.F, pw/fft_tools.F, pw/lgrid_types.F,
	  pw/ps_wavelet_methods.F, pw/pw_grid_types.F, pw/pw_grids.F,
	  pw/pw_methods.F, pw/pw_poisson_methods.F, pw/pw_poisson_types.F,
	  pw/pw_pool_types.F, pw/pw_spline_utils.F, pw_env_types.F,
	  qmmm_gpw_energy.F, qmmm_init.F, qmmm_types.F, qmmm_util.F,
	  qs_diis_types.F, qs_dispersion_types.F, qs_energy_types.F,
	  qs_environment_methods.F, qs_environment_types.F,
	  qs_external_density.F, qs_gspace_mixing.F, qs_interactions.F,
	  qs_kpp1_env_types.F, qs_ks_qmmm_methods.F, qs_ks_qmmm_types.F,
	  qs_ks_types.F, qs_linres_current.F, qs_linres_methods.F,
	  qs_linres_types.F, qs_loc_utils.F, qs_local_rho_types.F,
	  qs_matrix_pools.F, qs_mo_types.F, qs_moments.F,
	  qs_neighbor_list_types.F, qs_oce_types.F, qs_p_env_methods.F,
	  qs_p_env_types.F, qs_p_sparse_psi.F, qs_period_efield_types.F,
	  qs_resp.F, qs_rho_atom_types.F, qs_rho_methods.F, qs_rho_types.F,
	  qs_scf.F, qs_scf_loop_utils.F, qs_scf_post_gpw.F,
	  qs_scf_post_scptb.F, qs_scf_types.F, qs_tddfpt_eigensolver.F,
	  qs_tddfpt_utils.F, qs_wf_history_methods.F,
	  qs_wf_history_types.F, reftraj_types.F, replica_methods.F,
	  replica_types.F, ri_environment_types.F, rt_matrix_exp_dbcsr.F,
	  rt_propagation.F, rt_propagation_methods.F,
	  rt_propagation_types.F, scf_control_types.F, scp_coeff_types.F,
	  scp_diis_utils.F, scp_energy_types.F, scp_environment_types.F,
	  scp_force_types.F, scptb_types.F, se_fock_matrix_exchange.F,
	  semi_empirical_expns3_types.F, semi_empirical_types.F,
	  splines_types.F, start/cp2k_runs.F, statistical_methods.F,
	  swarm_message.F, task_list_methods.F, tmc/tmc_analysis_types.F,
	  tmc/tmc_types.F, topology.F, virial_types.F, whittaker.F,
	  xas_control.F, xc/xc.F, xc/xc_derivative_set_types.F,
	  xc/xc_derivative_types.F, xc/xc_functionals_utilities.F,
	  xc/xc_rho_cflags_types.F, xc/xc_rho_set_types.F, xc/xc_xalpha.F:
	  remove the public attribute for symbols never used.

2014-05-26 13:09  oschuett

	* [r14047] common/cp_error_handling.F: Protect PUBLIC API of
	  cp_error_handling.F

2014-05-26 12:51  vondele

	* [r14046] hfx_libint_wrapper.F: simplify interface definitions

2014-05-26 12:31  oschuett

	* [r14045] pw/fft/fftw3_lib.F: Guard Intel's proprietary directives
	  with ifdef(__INTEL_COMPILER)

2014-05-26 12:27  oschuett

	* [r14044] pw/pw_methods.F, pw/pw_pool_types.F: PW: Disable
	  printing of addresses in debug messages

2014-05-26 12:18  oschuett

	* [r14043] pw/fft/fftw3_lib.F: Remove obsolete __NAG flag

2014-05-26 11:53  oschuett

	* [r14042] base/machine.F, base/machine_posix.f90, pw/pw_methods.F,
	  pw/pw_pool_types.F: Replace m_loc_r() and m_loc_c() with C_LOC()

2014-05-26 11:43  oschuett

	* [r14041] base/machine_absoft.f90, base/machine_aix.f90,
	  base/machine_cce.f90, base/machine_dec.f90, base/machine_g95.f90,
	  base/machine_gfortran.f90, base/machine_intel.f90,
	  base/machine_internal.F, base/machine_irix.f90,
	  base/machine_nag.f90, base/machine_pgi.f90, base/machine_sun.f90,
	  base/machine_sx.f90, base/machine_t3e.f90, base/machine_xt3.f90,
	  base/machine_xt5.f90, pw/fft/fftw3_lib.F: Remove most
	  machine_*.f90 files, rely on machine_posix.f90

2014-05-26 11:12  vondele

	* [r14040] pw/pw_cuda.F: prettify

2014-05-26 10:26  vondele

	* [r14039] pw/fft/fftw3_lib.F: more cleanup

2014-05-26 09:44  vondele

	* [r14038] pw/pw_cuda.F: cleanup

2014-05-26 09:36  vondele

	* [r14037] hfx_energy_potential.F, hfx_libint_wrapper.F,
	  hfx_libint_wrapper_types.F, mp2_direct_method.F, mp2_ri_libint.F:
	  iso_c_binding cleanup for hfx

2014-05-25 13:11  mkrack

	* [r14035] ipi_driver.F: Apply "make pretty"

2014-05-25 05:16  ceriottm

	* [r14033] ipi_driver.F, sockets.c: Made sockets interface POSIX
	  compliant, and optional depending on precompiler flags

2014-05-24 18:55  oschuett

	* [r14032] dbcsr/dbcsr_acc_operations.F, gopt_f77_methods.F: Add
	  more ONLY-clauses

2014-05-24 18:37  oschuett

	* [r14031] admm_methods.F, admm_types.F, atom_utils.F,
	  common/dict.F, common/list.F, cp_control_utils.F,
	  cp_ma_interface.F, dbcsr/dbcsr_blas_operations.F,
	  dbcsr/dbcsr_block_access.F, dbcsr/dbcsr_block_operations.F,
	  dbcsr/dbcsr_data_operations.F, dbcsr/dbcsr_dist_operations.F,
	  dbcsr/dbcsr_index_operations.F, dbcsr/dbcsr_io.F,
	  dbcsr/dbcsr_iterator_operations.F, dbcsr/dbcsr_mm_accdrv.F,
	  dbcsr/dbcsr_mm_cannon.F, dbcsr/dbcsr_mm_csr.F,
	  dbcsr/dbcsr_mm_hostdrv.F, dbcsr/dbcsr_mm_multrec.F,
	  dbcsr/dbcsr_mm_sched.F, dbcsr/dbcsr_mp_operations.F,
	  dbcsr/dbcsr_operations.F, dbcsr/dbcsr_operations_low.F,
	  dbcsr/dbcsr_ptr_util.F, dbcsr/dbcsr_tests.F,
	  dbcsr/dbcsr_toollib.F, dbcsr/dbcsr_transformations.F,
	  dbcsr/dbcsr_util.F, dbcsr/dbcsr_work_operations.F,
	  dimer_methods.F, environment.F, hfx_communication.F,
	  hfx_derivatives.F, hfx_energy_potential.F, hfx_helpers.F,
	  hfx_libint_interface.F, hfx_load_balance_methods.F,
	  hfx_pair_list_methods.F, hfx_screening_methods.F, hfx_types.F,
	  input_cp2k_almo.F, input_cp2k_atom.F, input_cp2k_atprop.F,
	  input_cp2k_barostats.F, input_cp2k_binary_restarts.F,
	  input_cp2k_colvar.F, input_cp2k_constraints.F, input_cp2k_dft.F,
	  input_cp2k_distribution.F, input_cp2k_eip.F,
	  input_cp2k_force_eval.F, input_cp2k_free_energy.F,
	  input_cp2k_global.F, input_cp2k_hfx.F, input_cp2k_ls.F,
	  input_cp2k_md.F, input_cp2k_mixed.F, input_cp2k_mm.F,
	  input_cp2k_motion_print.F, input_cp2k_mp2.F, input_cp2k_neb.F,
	  input_cp2k_properties_dft.F, input_cp2k_qmmm.F,
	  input_cp2k_read.F, input_cp2k_resp.F, input_cp2k_subsys.F,
	  input_cp2k_thermostats.F, input_cp2k_vib.F, input_cp2k_xc.F,
	  ma/ma_affinity.F, ma/ma_errors.F, ma/machine_architecture.F,
	  ma/machine_architecture_utils.F, mode_selective.F,
	  molden_utils.F, mp2_direct_method.F, mp2_ri_libint.F,
	  pw/ps_wavelet_util.F, qmmm_gaussian_input.F, qs_energy.F,
	  qs_energy_utils.F, qs_linres_current.F, qs_tddfpt_eigensolver.F,
	  rt_propagation_utils.F, rtp_admm_methods.F, start/cp2k_shell.F,
	  start/input_cp2k.F, start/input_cp2k_motion.F, swarm.F,
	  topology.F, vibrational_analysis.F, xc_write_output.F: Add
	  ONLY-clause to USE-statements

2014-05-24 18:19  oschuett

	* [r14030] common/cp_array_utils.F, ep_methods.F, ep_types.F:
	  Remove file cp_array_utils.F

2014-05-24 18:17  oschuett

	* [r14029] xc/xc_f90_lib_m.F: Declare xc_f90_lib_m.F PRIVATE

2014-05-24 14:43  vondele

	* [r14028] mpiwrap/message_passing.F: fix one more issue, and deal
	  with the interface definition in openmpi

2014-05-24 12:43  vondele

	* [r14027] mpiwrap/message_passing.F: fix a few incorrect calls

2014-05-23 16:54  vondele

	* [r14026] mp2_ri_gpw.F: some more output

2014-05-22 20:24  ibethune

	* [r14023] pw/fft/fft_lib.F: Bugfix: don't try to plan for
	  zero-sized FFTs

2014-05-21 15:35  oschuett

	* [r14022] base/machine_posix.f90: Reimplement m_getlog() using
	  getpwuid() instead of getlogin_r()

2014-05-21 14:49  ibethune

	* [r14021] pw/fft/fftw3_lib.F: use variable instead of hard-coded
	  name

2014-05-21 14:13  ibethune

	* [r14020] environment.F, library_tests.F, pw/fft/PACKAGE,
	  pw/fft/fft_lib.F, pw/fft/fftsg_lib.F, pw/fft/fftw3_lib.F,
	  pw/fft_tools.F: Move FFT library initialisation (inc Wisdom for
	  FFTW3) inside fft
	  library

2014-05-21 11:15  sandermatt

	* [r14019] rt_propagation_methods.F, rt_propagation_utils.F: rtp:
	  remove unneccessary data copying and unused subroutine

2014-05-21 08:51  oschuett

	* [r14018] input_cp2k_barostats.F: Input Description Change (Ben
	  Slater)

2014-05-20 16:42  vondele

	* [r14016] dbcsr/dbcsr_api.F, dbcsr/dbcsr_example_1.F,
	  dbcsr/dbcsr_example_2.F, dbcsr/dbcsr_example_3.F: convert
	  dbcsr_example_*.F to use the dbcsr_api

2014-05-20 15:53  oschuett

	* [r14015] almo_scf.F, almo_scf_aux_types.F, almo_scf_methods.F,
	  aobasis/ai_coulomb_test.F, atom_energy.F, atom_operators.F,
	  bfgs_optimizer.F, cg_optimizer.F, colvar_methods.F,
	  colvar_utils.F, common/fparser.F, common/reference_manager.F,
	  cp_dbcsr_operations.F, cp_ddapc_forces.F, cp_ddapc_methods.F,
	  cp_ddapc_util.F, dbcsr/dbcsr_io.F, dbcsr/dbcsr_mm_csr.F,
	  dbcsr/dbcsr_mm_sched.F, dbcsr/dbcsr_performance_multiply.F,
	  dft_plus_u.F, distribution_methods.F, fermi_utils.F,
	  fist_pol_scf.F, glbopt_callback.F, glbopt_history.F,
	  glbopt_mincrawl.F, glbopt_minhop.F, graphcon.F,
	  hfx_load_balance_methods.F, integrator.F,
	  kg_vertex_coloring_methods.F, library_tests.F,
	  lri_environment_methods.F, metadyn_tools/graph_utils.F,
	  mode_selective.F, mp2.F, mp2_direct_method.F, mp2_gpw.F,
	  mp2_optimize_ri_basis.F, mp2_ri_gpw.F, mp2_ri_grad.F,
	  mp2_ri_grad_util.F, mpiwrap/message_passing.F, neb_opt_utils.F,
	  neb_utils.F, optimize_basis_utils.F, pair_potential.F,
	  pint_methods.F, pw/pw_spline_utils.F, pw/realspace_grid_types.F,
	  qs_gspace_mixing.F, qs_localization_methods.F, qs_ot_minimizer.F,
	  qs_outer_scf.F, qs_scf_post_gpw.F, qs_tddfpt_eigensolver.F,
	  replica_methods.F, rmsd.F, rpa_ri_gpw.F, scptb_ks_matrix.F,
	  statistical_methods.F, task_list_methods.F, thermostat_mapping.F,
	  tmc/tmc_moves.F, tmc/tmc_tree_build.F, vibrational_analysis.F:
	  Prevent lhs reallocation

2014-05-20 13:32  oschuett

	* [r14014] acc/cuda/acc_cuda_dev.cu,
	  dbcsr/libsmm_acc/libcusmm/generate.py,
	  dbcsr/libsmm_acc/libcusmm/kernels/cusmm_dnt_largeDB.py,
	  dbcsr/libsmm_acc/libcusmm/kernels/cusmm_dnt_medium.py,
	  dbcsr/libsmm_acc/libcusmm/kernels/cusmm_dnt_small.py,
	  dbcsr/libsmm_acc/libcusmm/kernels/cusmm_dnt_tiny.py,
	  dbcsr/libsmm_acc/libcusmm/libcusmm_benchmark.cu: Avoid using
	  cudaDeviceSetSharedMemConfig (interferes with libsci_acc)

2014-05-20 13:20  oschuett

	* [r14013] dbcsrwrap/cp_dbcsr_interface.F: split longish line

2014-05-20 13:11  oschuett

	* [r14011] common/cp_array__nametype1__sort.instantiation,
	  common/cp_array_i_sort.F: Remove unused cp_array_i_sort.F

2014-05-20 13:08  oschuett

	* [r14010] _el_typename__list_types.template,
	  atomic_kind_list_types.F,
	  common/cp_linked_list__nametype1_.template,
	  common/cp_log_handling.F, common/f77_blas_netlib.F,
	  dbcsr/btree__nametype1__k__nametype2__v.template,
	  dbcsr/btree_i8_k_cp2d_v.F, dbcsr/btree_i8_k_dp2d_v.F,
	  dbcsr/btree_i8_k_sp2d_v.F, dbcsr/btree_i8_k_zp2d_v.F,
	  fm/cp_linked_list_fm.F, input/cp_linked_list_char.F,
	  input/cp_linked_list_int.F, input/cp_linked_list_logical.F,
	  input/cp_linked_list_real.F, input/cp_linked_list_val.F,
	  mol_kind_new_list_types.F, mol_new_list_types.F,
	  particle_list_types.F, pw/cp_linked_list_3d_r.F,
	  pw/cp_linked_list_pw.F, pw/cp_linked_list_rs.F,
	  xc/cp_linked_list_xc_deriv.F: Protect PUBLIC API of some modules

2014-05-20 09:14  agloess

	* [r14009] pw/pw_cuda.F, pw/pw_grids.F, pw/pw_methods.F: Fix:
	  Fallback to non-CUDA FFT in inefficient cases.

2014-05-19 16:04  vondele

	* [r14008] common/f77_blas_poison.F, grid/xyz_to_vab_optimised.F,
	  pw/ps_wavelet_fft3d.F: get rid of implicitly declared variable
	  (enforce -fimplicit-none)

2014-05-19 15:14  oschuett

	* [r14007] xc/xc_f90_lib_m.F, xc/xc_libxc.F: Add some USE-ONLY
	  clauses

2014-05-19 15:02  oschuett

	* [r14006] ma/ma_affinity.F, ma/ma_dummy_c_bindings.F,
	  ma/ma_topology.F, ma/machine_architecture.F,
	  ma/machine_architecture_types.F: remove ma_dummy_c_bindings.F

2014-05-19 14:43  oschuett

	* [r14005] acc/acc_device.F, acc/acc_devmem.F, acc/acc_event.F,
	  acc/acc_hostmem.F, acc/acc_stream.F, acc/dummy_c_bindings.F: ACC:
	  remove dummy_c_bindings

2014-05-19 12:00  oschuett

	* [r14004] pw/fft/mltfftsg_tools.F: FFTSG: remove irrelevant
	  routine get_cache_size()

2014-05-19 11:38  sandermatt

	* [r14002] rt_matrix_exp.F: rtp: prevent left-hand reallocations in
	  arnoldi

2014-05-19 11:21  oschuett

	* [r14001] base/machine_posix.f90: machine_posix: implement
	  m_procrun with kill command

2014-05-19 09:21  vondele

	* [r14000] cp_ddapc_util.F,
	  dbcsr/dbcsr_block_operations__nametype1_.template,
	  dbcsr/dbcsr_block_operations_c.f90,
	  dbcsr/dbcsr_block_operations_d.f90,
	  dbcsr/dbcsr_block_operations_s.f90,
	  dbcsr/dbcsr_block_operations_z.f90,
	  mpiwrap/message__nametype1__passing.template,
	  mpiwrap/message_c_passing.f90, mpiwrap/message_d_passing.f90,
	  mpiwrap/message_i_passing.f90, mpiwrap/message_l_passing.f90,
	  mpiwrap/message_r_passing.f90, mpiwrap/message_z_passing.f90,
	  rt_make_propagators.F: fix a few more long comment lines

2014-05-19 08:18  vondele

	* [r13999] colloc_int_body.f90, cp_ddapc_util.F,
	  grid/xyz_to_vab_optimised.F, input_cp2k_thermostats.F, md_run.F,
	  mp2.F, mpiwrap/message_passing.F, pw/realspace_grid_types.F,
	  qmmm_util.F, qs_collocate_density.F, qs_ks_utils.F,
	  rt_propagation_utils.F, tamc_run.F: fix some comments that are
	  exceeding 132 chars

2014-05-18 18:06  vondele

	* [r13997] se_fock_matrix_coulomb_ga.F: some ifdefs to mark
	  otherwise dead code

2014-05-18 17:15  vondele

	* [r13996] qs_scf_output.F: more buggy intents

2014-05-18 16:37  vondele

	* [r13995] atom_fit.F, tmc/tmc_calculations.F,
	  tmc/tmc_tree_search.F: fix more incorrect INTENT(OUT) on POINTER
	  arguments (these become undefined on entry and would need to be
	  allocated).

2014-05-18 15:58  vondele

	* [r13994] tmc/tmc_move_handle.F: fix undefined value use

2014-05-18 15:51  vondele

	* [r13993] cp_dbcsr_operations.F: OMP: explicitly declare shared

2014-05-18 13:26  vondele

	* [r13992] atom_fit.F: F2003 conformance (-e03) now also according
	  to ifort (14.0.2).

2014-05-18 11:05  vondele

	* [r13990] qs_dispersion_nonloc.F, start/cp2k_runs.F: some f2003
	  issues (intel)

2014-05-18 10:35  vondele

	* [r13989] lri_environment_types.F: fix long line issue

2014-05-18 07:24  vondele

	* [r13987] ma/ma_topology.F: define vars

2014-05-18 07:20  vondele

	* [r13986] base/machine_posix.f90: improve portability

2014-05-17 21:31  mkrack

	* [r13985] mpiwrap/message__nametype1__passing.template,
	  mpiwrap/message_c_passing.f90, mpiwrap/message_d_passing.f90,
	  mpiwrap/message_i_passing.f90, mpiwrap/message_l_passing.f90,
	  mpiwrap/message_passing.F, mpiwrap/message_r_passing.f90,
	  mpiwrap/message_z_passing.f90: Block out unused variables (serial
	  case)

2014-05-17 20:37  vondele

	* [r13984] mpiwrap/message_passing.F: remove unused routine

2014-05-17 20:23  vondele

	* [r13983] library_tests.F, mpiwrap/c_mpi_calls.F,
	  mpiwrap/message__nametype1__passing.template,
	  mpiwrap/message_c_passing.f90, mpiwrap/message_d_passing.f90,
	  mpiwrap/message_i_passing.f90, mpiwrap/message_l_passing.f90,
	  mpiwrap/message_passing.F, mpiwrap/message_r_passing.f90,
	  mpiwrap/message_z_passing.f90: move all mpi direct mpi uses in
	  message_passing.F

2014-05-17 17:37  vondele

	* [r13981] dbcsrwrap/cp_dbcsr_interface.F: remove some useless
	  public procedures

2014-05-17 16:12  vondele

	* [r13975] almo_scf_types.F, bfgs_optimizer.F,
	  common/cp_blacs_calls.F, common/cp_blacs_env.F,
	  common/cp_para_types.F, common/distribution_2d_types.F,
	  cp_dbcsr_cholesky.F, cp_dbcsr_diag.F, cp_dbcsr_operations.F,
	  distribution_2d_types.F, distribution_methods.F, dkh_main.F,
	  ep_methods.F, fm/cp_blacs_calls.F, fm/cp_blacs_env.F,
	  fm/cp_cfm_types.F, fm/cp_fm_basic_linalg.F, fm/cp_fm_cholesky.F,
	  fm/cp_fm_diag.F, fm/cp_fm_struct.F, fm/cp_fm_types.F,
	  library_tests.F, mp2_cphf.F, mp2_gpw.F, mp2_ri_gpw.F,
	  mp2_ri_grad.F, mp2_ri_grad_util.F, mp2_ri_libint.F,
	  optbas_fenv_manipulation.F, preconditioner_types.F,
	  qs_environment_types.F, qs_ks_methods.F,
	  qs_localization_methods.F, qs_matrix_pools.F, qs_mo_methods.F,
	  qs_ot_types.F, qs_pdos.F, rpa_ri_gpw.F, s_square_methods.F,
	  scp_environment_types.F: mv blacs stuff to the fm package, use
	  __SCALAPACK instead of __BLACS since they are now the same lib
	  anyway

2014-05-17 16:04  mkrack

	* [r13974] library_tests.F, mpiwrap/c_mpi_calls.F,
	  mpiwrap/message_passing.F: Allow optionally the include of mpif.h
	  instead of USE mpi

2014-05-17 15:23  mkrack

	* [r13972] library_tests.F, mpiwrap/c_mpi_calls.F,
	  mpiwrap/message_passing.F, pw/ps_wavelet_util.F: Substitute
	  deprecated "INCLUDE mpif.h" by "USE mpi"

2014-05-17 15:00  vondele

	* [r13971] pw/fft/fftsg_lib.F: no need to define __FFTSG, always
	  there.

2014-05-17 14:43  vondele

	* [r13970] grid/collocate_fast.f90, grid/integrate_fast.f90: remove
	  some compiler dependent code inclusion

2014-05-17 13:47  oschuett

	* [r13969] base/machine_internal.F, base/machine_posix.f90: Add
	  F2003+POSIX implementation of machine interface

2014-05-17 13:34  mkrack

	* [r13968] dbcsr/dbcsr_block_access.F: Prettify

2014-05-17 10:54  mkrack

	* [r13967] hfx_types.F, t_c_g0.F: Rename another free routine

2014-05-17 10:48  mkrack

	* [r13966] mp2_direct_method.F, mp2_ri_libint.F, t_sh_p_s_c.F:
	  Avoid use of intrinsic name free

2014-05-17 10:38  mkrack

	* [r13965] common/timings.F,
	  dbcsr/dbcsr_block_access__nametype1_.template,
	  dbcsr/dbcsr_block_access_c.f90, dbcsr/dbcsr_block_access_d.f90,
	  dbcsr/dbcsr_block_access_s.f90, dbcsr/dbcsr_block_access_z.f90,
	  grid/xyz_to_vab_optimised.F, ma/ma_affinity.F, ma/ma_topology.F:
	  Clean last bunch of unused variables for parallel

2014-05-17 09:44  vondele

	* [r13964] common/cp_linked_list__nametype1_.template,
	  fm/cp_linked_list_fm.F, input/cp_linked_list_char.F,
	  input/cp_linked_list_int.F, input/cp_linked_list_logical.F,
	  input/cp_linked_list_real.F, input/cp_linked_list_val.F,
	  mpiwrap/message_passing.F, pw/cp_linked_list_3d_r.F,
	  pw/cp_linked_list_pw.F, pw/cp_linked_list_rs.F,
	  xc/cp_linked_list_xc_deriv.F: some more unused functions removed

2014-05-17 09:30  vondele

	* [r13963] cp_dbcsr_operations.F, dbcsr/dbcsr_block_access.F,
	  dbcsr/dbcsr_block_access__nametype1_.template,
	  dbcsr/dbcsr_block_access_c.f90, dbcsr/dbcsr_block_access_d.f90,
	  dbcsr/dbcsr_block_access_s.f90, dbcsr/dbcsr_block_access_z.f90,
	  dbcsr/dbcsr_data_methods_low.F, dbcsr/dbcsr_dist_operations.F,
	  dbcsr/dbcsr_io.F, dbcsr/dbcsr_mem_methods.F,
	  dbcsr/dbcsr_methods.F, dbcsr/dbcsr_mm_cannon.F,
	  dbcsr/dbcsr_mm_multrec.F, dbcsr/dbcsr_operations_low.F,
	  dbcsr/dbcsr_operations_low__nametype1_.template,
	  dbcsr/dbcsr_operations_low_c.f90,
	  dbcsr/dbcsr_operations_low_d.f90,
	  dbcsr/dbcsr_operations_low_s.f90,
	  dbcsr/dbcsr_operations_low_z.f90, dbcsr/dbcsr_ptr_util.F,
	  dbcsr/dbcsr_types.F, dbcsr/dbcsr_util.F,
	  dbcsr/dbcsr_work_operations.F, dbcsrwrap/cp_dbcsr_interface.F:
	  remove some unused functions

2014-05-17 08:09  vondele

	* [r13961] rt_matrix_exp.F: bug fix OMP

2014-05-17 07:54  vondele

	* [r13960] cp_dbcsr_operations.F: always use DEFAULT(NONE) for OMP
	  regions

2014-05-16 22:19  mkrack

	* [r13959] pw/realspace_grid_types.F: Prettify

2014-05-16 22:16  mkrack

	* [r13958] fm/cp_cfm_basic_linalg.F, fm/cp_fm_basic_linalg.F,
	  ma/ma_affinity.F, ma/ma_topology.F, pw/pw_grids.F: Clean unused
	  variables

2014-05-16 20:21  vondele

	* [r13956] dbcsr/dbcsr_example_1.F, dbcsr/dbcsr_example_2.F,
	  dbcsr/dbcsr_example_3.F, dbcsr/dbcsr_performance_driver.F,
	  dbcsr/dbcsr_test_driver.F, mpiwrap/message_passing.F: get dbcsr
	  examples back to running

2014-05-16 18:45  vondele

	* [r13955] pw/fft/fftw3_lib.F, pw/fft_tools.F,
	  pw/realspace_grid_types.F: further cleanups

2014-05-16 18:27  vondele

	* [r13952] mpiwrap/c_mpi_calls.F: prettify

2014-05-16 18:24  vondele

	* [r13951] mpiwrap/c_mpi_calls.F: another cleanup

2014-05-16 18:12  vondele

	* [r13950] cp_dbcsr_operations.F, dbcsr/dbcsr_api.F,
	  dbcsr/dbcsr_block_access.F,
	  dbcsr/dbcsr_block_access__nametype1_.template,
	  dbcsr/dbcsr_block_access_c.f90, dbcsr/dbcsr_block_access_d.f90,
	  dbcsr/dbcsr_block_access_s.f90, dbcsr/dbcsr_block_access_z.f90,
	  dbcsr/dbcsr_block_buffers.F,
	  dbcsr/dbcsr_block_buffers__nametype1_.instantiation,
	  dbcsr/dbcsr_block_buffers__nametype1_.template,
	  dbcsr/dbcsr_block_buffers_c.f90, dbcsr/dbcsr_block_buffers_d.f90,
	  dbcsr/dbcsr_block_buffers_s.f90, dbcsr/dbcsr_block_buffers_z.f90,
	  dbcsr/dbcsr_data_methods_low.F,
	  dbcsr/dbcsr_iterator_operations.F,
	  dbcsr/dbcsr_iterator_operations__nametype1_.template,
	  dbcsr/dbcsr_iterator_operations_c.f90,
	  dbcsr/dbcsr_iterator_operations_d.f90,
	  dbcsr/dbcsr_iterator_operations_s.f90,
	  dbcsr/dbcsr_iterator_operations_z.f90, dbcsr/dbcsr_methods.F,
	  dbcsr/dbcsr_mm_cannon.F, dbcsr/dbcsr_operations_low.F,
	  dbcsr/dbcsr_ptr_util.F, dbcsr/dbcsr_transformations.F,
	  dbcsr/dbcsr_work_operations.F, dbcsrwrap/cp_dbcsr_interface.F:
	  further cleanups possible now

2014-05-16 16:47  vondele

	* [r13948] dbcsr/dbcsr_ptr_util.F,
	  dbcsr/dbcsr_ptr_util__nametype1_.template,
	  dbcsr/dbcsr_ptr_util_c.f90, dbcsr/dbcsr_ptr_util_d.f90,
	  dbcsr/dbcsr_ptr_util_i.f90, dbcsr/dbcsr_ptr_util_l.f90,
	  dbcsr/dbcsr_ptr_util_s.f90, dbcsr/dbcsr_ptr_util_z.f90: remove
	  more workarounds

2014-05-16 16:07  vondele

	* [r13947] dbcsr/dbcsr_mm_cannon.F: fix omp build

2014-05-16 15:59  vondele

	* [r13946] dbcsr/dbcsr_error_handling.F: remove another G95
	  workaround

2014-05-16 15:50  vondele

	* [r13945] cp_dbcsr_cp2k_link.F, dbcsr/array_types.F,
	  dbcsr/dbcsr_api.F, dbcsr/dbcsr_config.F, dbcsr/dbcsr_mm_cannon.F,
	  dbcsr/dbcsr_mm_hostdrv.F,
	  dbcsr/dbcsr_mm_hostdrv__nametype1_.template,
	  dbcsr/dbcsr_mm_hostdrv_c.f90, dbcsr/dbcsr_mm_hostdrv_d.f90,
	  dbcsr/dbcsr_mm_hostdrv_s.f90, dbcsr/dbcsr_mm_hostdrv_z.f90,
	  dbcsr/dbcsr_plasma_interface.F, dbcsrwrap/cp_dbcsr_interface.F,
	  input_cp2k_global.F: remove dbcsr plasma interface

2014-05-16 05:15  vondele

	* [r13944] dbcsr/dbcsr_types.F,
	  mpiwrap/message__nametype1__passing.template,
	  mpiwrap/message_c_passing.f90, mpiwrap/message_d_passing.f90,
	  mpiwrap/message_i_passing.f90, mpiwrap/message_l_passing.f90,
	  mpiwrap/message_passing.F, mpiwrap/message_r_passing.f90,
	  mpiwrap/message_z_passing.f90: remove an unused type and related
	  functions

2014-05-15 21:01  vondele

	* [r13943] pw/fft/fftw3_lib.F: add some more explicit c-binding
	  types

2014-05-15 17:14  oschuett

	* [r13942] ep_f77.F, ep_f77_low.F, ep_methods.F, ep_types.F,
	  f77_int_low_internal.F, f77_interface.F, force_env_methods.F,
	  force_env_types.F, input_cp2k_restarts.F,
	  input_cp2k_restarts_util.F, integrator.F, mode_selective.F,
	  neb_methods.F, neb_utils.F, pint_methods.F, qmmm_create.F,
	  qmmm_main.F, qmmm_update.F, replica_methods.F, replica_types.F,
	  topology_amber.F, topology_gromos.F, vibrational_analysis.F: Free
	  most of cp2k from f77-hack, only EP-method remains

2014-05-15 15:57  mkrack

	* [r13941] colloc_int_body.f90, cp_dbcsr_cholesky.F,
	  cp_dbcsr_diag.F, cp_external_control.F, cp_output_handling.F,
	  dbcsr/dbcsr_mm_csr.F, dbcsr/dbcsr_mm_multrec.F,
	  ewalds_multipole_debug.F, fm/cp_fm_cholesky.F, fm/cp_fm_diag.F,
	  fm/cp_fm_types.F, ma/ma_process_mapping.F,
	  metadyn_tools/graph_methods.F, qs_integrate_potential_low.F,
	  rt_matrix_exp_dbcsr.F, tmc/tmc_move_handle.F: Remove or block out
	  unused variables

2014-05-15 13:58  mkrack

	* [r13940] core_ae.F, cp_dbcsr_operations.F,
	  dbcsr/dbcsr_block_access__nametype1_.template,
	  dbcsr/dbcsr_block_access_c.f90, dbcsr/dbcsr_block_access_d.f90,
	  dbcsr/dbcsr_block_access_s.f90, dbcsr/dbcsr_block_access_z.f90,
	  dbcsr/dbcsr_block_buffers.F,
	  dbcsr/dbcsr_block_buffers__nametype1_.template,
	  dbcsr/dbcsr_block_buffers_c.f90, dbcsr/dbcsr_block_buffers_d.f90,
	  dbcsr/dbcsr_block_buffers_s.f90, dbcsr/dbcsr_block_buffers_z.f90,
	  dbcsr/dbcsr_data_methods_low.F,
	  dbcsr/dbcsr_data_methods_low__nametype1_.template,
	  dbcsr/dbcsr_data_methods_low_c.f90,
	  dbcsr/dbcsr_data_methods_low_d.f90,
	  dbcsr/dbcsr_data_methods_low_s.f90,
	  dbcsr/dbcsr_data_methods_low_z.f90, dbcsr/dbcsr_io.F,
	  dbcsr/dbcsr_iterator_operations__nametype1_.template,
	  dbcsr/dbcsr_iterator_operations_c.f90,
	  dbcsr/dbcsr_iterator_operations_d.f90,
	  dbcsr/dbcsr_iterator_operations_s.f90,
	  dbcsr/dbcsr_iterator_operations_z.f90, dbcsr/dbcsr_methods.F,
	  dbcsr/dbcsr_mm_hostdrv.F, dbcsr/dbcsr_operations_low.F,
	  dbcsr/dbcsr_test_add.F, dbcsr/dbcsr_transformations.F,
	  dm_ls_scf_curvy.F, hfx_derivatives.F, hfx_energy_potential.F,
	  iterate_matrix.F, library_tests.F, mp2.F, mp2_cphf.F,
	  mp2_laplace.F, mpiwrap/message_passing.F, preconditioner.F,
	  pw/realspace_grid_cube.F, qs_collocate_density.F,
	  qs_efield_berry.F, qs_integrate_potential_product.F,
	  qs_integrate_potential_single.F, qs_loc_utils.F,
	  qs_localization_methods.F, qs_moments.F, qs_overlap.F,
	  rpa_communication.F, rpa_ri_gpw.F, rt_make_propagators.F,
	  se_core_matrix.F: Remove or block out another bunch of unused
	  variables

2014-05-15 09:46  mkrack

	* [r13938] acc/acc_event.F, acc/acc_hostmem__nametype1_.template,
	  dbcsr/dbcsr_mm_cannon.F,
	  dbcsr/dbcsr_mm_cannon__nametype1_.template,
	  dbcsr/dbcsr_mm_cannon_c.f90, dbcsr/dbcsr_mm_cannon_d.f90,
	  dbcsr/dbcsr_mm_cannon_s.f90, dbcsr/dbcsr_mm_cannon_z.f90,
	  dbcsr/dbcsr_ptr_util__nametype1_.template,
	  dbcsr/dbcsr_ptr_util_c.f90, dbcsr/dbcsr_ptr_util_d.f90,
	  dbcsr/dbcsr_ptr_util_i.f90, dbcsr/dbcsr_ptr_util_l.f90,
	  dbcsr/dbcsr_ptr_util_s.f90, dbcsr/dbcsr_ptr_util_z.f90,
	  mp2_ri_gpw.F, mpiwrap/message__nametype1__passing.template,
	  mpiwrap/message_c_passing.f90, mpiwrap/message_d_passing.f90,
	  mpiwrap/message_i_passing.f90, mpiwrap/message_l_passing.f90,
	  mpiwrap/message_passing.F, mpiwrap/message_r_passing.f90,
	  mpiwrap/message_z_passing.f90: Remove or block out unused
	  variables

2014-05-15 08:24  mkrack

	* [r13937] dbcsrwrap/cp_dbcsr_interface__nametype1_.template,
	  dbcsrwrap/cp_dbcsr_interface_c.f90,
	  dbcsrwrap/cp_dbcsr_interface_d.f90,
	  dbcsrwrap/cp_dbcsr_interface_s.f90,
	  dbcsrwrap/cp_dbcsr_interface_z.f90, kg_environment.F,
	  lri_environment_methods.F, mp2.F, mp2_direct_method.F, mp2_gpw.F,
	  mp2_ri_grad.F, qs_initial_guess.F, qs_wf_history_methods.F,
	  rt_propagation_utils.F: Remove more unused variables

2014-05-15 06:28  mkrack

	* [r13936] input_cp2k_check.F: Prettify

2014-05-14 15:39  marci73

	* [r13932] common/bibliography.F, input_constants.F,
	  input_cp2k_check.F, input_cp2k_xc.F, xc/xc_derivatives.F,
	  xc/xc_xbeef.F:
	  BEEF functional, libxc required (Ralph Koitz)

2014-05-14 14:43  vondele

	* [r13930] pw/fft/fft_kinds.F: remove special case

2014-05-14 14:18  mkrack

	* [r13929] colvar_methods.F, dm_ls_scf.F, eip_silicon.F,
	  environment.F, gopt_f_types.F, metadynamics.F, qs_scf_post_se.F:
	  Remove or block out unused variables

2014-05-14 14:17  vondele

	* [r13928] pw/fft/fftw3_lib.F: remove external declaration

2014-05-14 14:11  vondele

	* [r13927] pw/ps_wavelet_fft3d.F: one end-do per do-stmt

2014-05-14 13:44  vondele

	* [r13926] cp_lbfgs.F: remove a last instance of structured
	  programming with computed goto statements

2014-05-14 13:23  mkrack

	* [r13925] ep_methods.F, f77_interface.F, ipi_driver.F,
	  md_vel_utils.F, optimize_input.F, qs_energy.F, rt_propagation.F,
	  tamc_run.F, tmc/tmc_dot_tree.F: Remove or block out unused
	  variables

2014-05-14 13:21  vondele

	* [r13924] pw/fft/fft_lib.F, pw/fft/fftsg_lib.F,
	  pw/fft/fftw3_lib.F, pw/fft/mltfftsg.F, pw/fft/mltfftsg_tools.F,
	  pw/fft_tools.F: fully MODULE-ize the fft package

2014-05-14 12:22  fschiff

	* [r13923] admm_methods.F, admm_utils.F, bfgs_optimizer.F,
	  cp_dbcsr_operations.F, cp_gemm_interface.F, dft_plus_u.F,
	  dkh_main.F, environment.F, ep_methods.F, et_coupling.F,
	  fm/cp_fm_struct.F, fm/cp_fm_types.F, input_constants.F,
	  input_cp2k_global.F, library_tests.F, molecular_states.F, mp2.F,
	  mp2_cphf.F, mp2_laplace.F, mp2_ri_grad.F, mp2_ri_grad_util.F,
	  optbas_opt_utils.F, population_analyses.F, preconditioner.F,
	  qs_conductivity.F, qs_diis.F, qs_efield_berry.F,
	  qs_environment.F, qs_environment_methods.F, qs_force.F,
	  qs_gspace_mixing.F, qs_ks_methods.F, qs_linres_methods.F,
	  qs_linres_op.F, qs_loc_methods.F, qs_loc_utils.F,
	  qs_localization_methods.F, qs_matrix_pools.F, qs_mo_methods.F,
	  qs_moments.F, qs_p_env_methods.F, qs_pdos.F,
	  qs_scf_block_davidson.F, qs_scf_diagonalization.F,
	  qs_scf_lanczos.F, qs_scf_methods.F, qs_wf_history_methods.F,
	  rpa_ri_gpw.F, rt_delta_pulse.F, rt_make_propagators.F,
	  rt_matrix_exp.F, rt_propagation_methods.F,
	  rt_propagation_output.F, rt_propagation_types.F,
	  rt_propagation_utils.F, rt_propagator_init.F, rtp_admm_methods.F,
	  s_square_methods.F, scf_control_types.F, wannier_states.F,
	  xas_methods.F, xas_restart.F: GEMM can be done via DBCSR now
	  (useful on GPU systems as optimized kernels are exploited)/
	  faster arnoldi and EMD MO forces

2014-05-14 09:36  vondele

	* [r13922] pw/fft/ctrig.F, pw/fft/fftpre.F, pw/fft/fftrot.F,
	  pw/fft/fftstp.F, pw/fft/mltfftsg.F, pw/fft/mltfftsg_tools.F,
	  pw/ps_wavelet_base.F, pw/ps_wavelet_fft3d.F,
	  pw/ps_wavelet_kernel.F: some fft cleanup, move things into
	  modules

2014-05-14 07:41  vondele

	* [r13921] k290.F: move data statements before executable
	  statements

2014-05-14 07:00  mkrack

	* [r13920] md_run.F: Block out declaration of PLUMED variables

2014-05-14 06:52  mkrack

	* [r13919] gopt_f77_methods.F, tmc/tmc_analysis.F: Remove unused
	  variables

2014-05-14 06:43  mkrack

	* [r13918] f77_int_low_internal.F: Remove unused variables

2014-05-14 06:38  vondele

	* [r13917] dbcsr/dbcsr_mm_sched.F: do not call abort directly

2014-05-14 06:27  vondele

	* [r13916] almo_scf.F, aobasis/ai_coulomb_test.F, ipi_driver.F,
	  pw/fft/fftw3_lib.F, pw/fft/mltfftsg.F: remove some obsolete
	  syntax

2014-05-13 19:54  vondele

	* [r13915] mpiwrap/message_passing.F: add to interface

2014-05-13 19:45  vondele

	* [r13914] dbcsr/dbcsr_c_mpi_calls.F: remove now unused module

2014-05-13 19:44  vondele

	* [r13913] mpiwrap/message_passing.F: remove old and unused
	  workarounds

2014-05-13 19:19  vondele

	* [r13912] barostat_utils.F, cp_dbcsr_diag.F, fist_main.F,
	  hfx_energy_potential.F, mixed_main.F, mp2.F, mp2_gpw.F,
	  optimize_basis_utils.F, pw_env_methods.F, qs_energy.F,
	  qs_energy_utils.F, qs_ks_methods.F, rt_delta_pulse.F,
	  rt_propagation_methods.F: remove a few unused variables

2014-05-13 16:15  vondele

	* [r13911] beta_gamma_psi.F, dbcsr/dbcsr_mm_csr.F,
	  helium_sampling.F: fix some -Wuninitialized issues

2014-05-13 16:14  vondele

	* [r13910] atom_electronic_structure.F: proper fix

2014-05-13 15:56  vondele

	* [r13909] atom_electronic_structure.F, atom_utils.F: revert fix

2014-05-13 15:20  vondele

	* [r13908] atom_electronic_structure.F, atom_utils.F: fix an
	  aliasing issue

2014-05-13 14:53  tlaino

	* [r13907] dbcsrwrap/cp_dbcsr_interface.F: avoid to access function
	  twice

2014-05-13 14:52  tlaino

	* [r13906] rt_propagation_output.F: compare proper kinds

2014-05-13 10:23  mkrack

	* [r13904] mc_ensembles.F: Fix usage of repeated dummy arguments

2014-05-13 10:22  mkrack

	* [r13903] ma/machine_architecture.F, pw/fft/fftw3_lib.F: Remove
	  more unused variables

2014-05-13 10:18  mkrack

	* [r13902] pw/fft_tools.F, start/cp2k.F: Filter more unused
	  variables

2014-05-13 10:16  mkrack

	* [r13901] cell_types.F, ga_environment_types.F: Filter more unused
	  variables

2014-05-13 10:12  mkrack

	* [r13900] acc/acc_device.F, acc/acc_hostmem.F,
	  acc/acc_hostmem_c.f90, acc/acc_hostmem_d.f90,
	  acc/acc_hostmem_i.f90, acc/acc_hostmem_l.f90,
	  acc/acc_hostmem_r.f90, acc/acc_hostmem_z.f90: Filter unused
	  variables

2014-05-12 15:23  vondele

	* [r13897] cell_methods.F: add new file

2014-05-12 15:08  vondele

	* [r13896] almo_scf_special.F, atoms_input.F, bfgs_optimizer.F,
	  cell_opt_types.F, cell_opt_utils.F, cell_types.F,
	  colvar_methods.F, cp_ddapc_types.F, cp_subsys_methods.F,
	  cp_subsys_types.F, distribution_methods.F, efield_utils.F,
	  eip_environment.F, eip_environment_types.F, eip_silicon.F,
	  ewald_spline_util.F, ewalds_multipole.F,
	  ewalds_multipole_debug.F, ewalds_multipole_debug.h,
	  f77_interface.F, fist_environment.F, fist_environment_types.F,
	  fist_force.F, fist_intra_force.F, fist_neighbor_list_control.F,
	  fist_neighbor_list_types.F, fist_neighbor_lists.F,
	  fist_nonbond_env_types.F, fist_nonbond_force.F,
	  force_env_methods.F, fp_methods.F, gopt_f77_methods.F,
	  gopt_f_methods.F, helium_io.F, helium_methods.F,
	  hfx_derivatives.F, hfx_energy_potential.F,
	  hfx_libint_interface.F, hfx_pair_list_methods.F, hfx_types.F,
	  input_cp2k_restarts.F, integrator.F, ipi_driver.F,
	  library_tests.F, manybody_siepmann.F, mc_control.F,
	  mc_coordinates.F, mc_ensembles.F, mc_ge_moves.F, mc_moves.F,
	  mc_types.F, md_energies.F, md_run.F, mixed_environment.F,
	  mixed_environment_types.F, moments_utils.F, mp2_ri_gpw.F,
	  mp2_ri_grad.F, optimize_input.F, particle_types.F, pme_tools.F,
	  qmmm_force_mixing.F, qmmm_gpw_energy.F, qmmm_gpw_forces.F,
	  qmmm_image_charge.F, qmmm_init.F, qmmm_main.F, qmmm_se_energy.F,
	  qmmm_se_forces.F, qmmm_util.F, qs_collocate_density.F,
	  qs_core_energies.F, qs_dftb_coulomb.F, qs_dispersion_pairpot.F,
	  qs_efield_berry.F, qs_elec_field.F, qs_environment.F,
	  qs_environment_types.F, qs_epr_hyp.F, qs_external_potential.F,
	  qs_fermi_contact.F, qs_integrate_potential_product.F,
	  qs_integrate_potential_single.F, qs_linres_atom_current.F,
	  qs_linres_current.F, qs_linres_current_utils.F,
	  qs_linres_issc_utils.F, qs_linres_nmr_shift.F, qs_linres_op.F,
	  qs_loc_methods.F, qs_loc_molecules.F, qs_loc_types.F,
	  qs_loc_utils.F, qs_moments.F, qs_neighbor_lists.F,
	  qs_operators_ao.F, qs_pdos.F, qs_resp.F, qs_rho0_ggrid.F,
	  qs_scf_post_dftb.F, qs_scf_post_gpw.F, qs_spin_orbit.F,
	  scptb_ks_matrix.F, se_fock_matrix_coulomb_ga.F, se_ga_tools.F,
	  semi_empirical_utils.F, spme.F, subcell_types.F,
	  task_list_methods.F, tmc/tmc_analysis.F, tmc/tmc_calculations.F,
	  tmc/tmc_master.F, tmc/tmc_moves.F, tmc/tmc_worker.F, topology.F,
	  topology_cif.F, topology_cp2k.F, topology_generate_util.F,
	  topology_pdb.F, topology_types.F, topology_xtl.F, xas_methods.F,
	  xas_tp_scf.F, xray_diffraction.F: split cell_types in cell_types
	  and cell_methods

2014-05-11 16:55  vondele

	* [r13892] _el_typename__list_types.template: remove useless uses

2014-05-11 09:57  vondele

	* [r13889] dbcsrwrap/cp_dbcsr_interface.F, start/input_cp2k.F:
	  further dbcsr cleaning

2014-05-11 09:40  vondele

	* [r13885] common/lazy.F, pw/lazy.F: move lazy module to proper
	  package

2014-05-11 09:30  vondele

	* [r13884] start/input_cp2k.F: remove dead code

2014-05-11 08:53  vondele

	* [r13883] dbcsrwrap/cp_dbcsr_interface.F,
	  dbcsrwrap/cp_dbcsr_interface__nametype1_.template,
	  dbcsrwrap/cp_dbcsr_interface_c.f90,
	  dbcsrwrap/cp_dbcsr_interface_d.f90,
	  dbcsrwrap/cp_dbcsr_interface_s.f90,
	  dbcsrwrap/cp_dbcsr_interface_z.f90: further dbcsr cleanups

2014-05-11 08:30  vondele

	* [r13882] dbcsr/dbcsr_api.F, dbcsrwrap/cp_dbcsr_interface.F:
	  further dbcsr cleanups

2014-05-11 08:18  vondele

	* [r13881] cp_dbcsr_operations.F, dbcsr/dbcsr_api.F,
	  dbcsrwrap/cp_dbcsr_interface.F: some further dbcsr cleanups

2014-05-10 18:53  vondele

	* [r13880] admm_methods.F, admm_utils.F, almo_scf_special.F,
	  cp_dbcsr_operations.F, dbcsrwrap/cp_dbcsr_interface.F,
	  dft_plus_u.F, dm_ls_scf_qs.F, ep_methods.F, ep_qs_types.F,
	  et_coupling.F, kg_environment_types.F, kg_tnadd_mat.F,
	  lri_ks_methods.F, mp2_cphf.F, mp2_ri_grad_util.F,
	  population_analyses.F, preconditioner.F, preconditioner_types.F,
	  qmmm_se_energy.F, qs_collocate_density.F, qs_core_hamiltonian.F,
	  qs_dftb_matrices.F, qs_efield_berry.F, qs_energy_utils.F,
	  qs_environment_methods.F, qs_environment_types.F, qs_force.F,
	  qs_gspace_mixing.F, qs_integrate_potential_product.F,
	  qs_kinetic.F, qs_kpp1_env_methods.F, qs_kpp1_env_types.F,
	  qs_ks_methods.F, qs_ks_qmmm_types.F, qs_ks_utils.F,
	  qs_linres_current.F, qs_linres_current_utils.F,
	  qs_linres_issc_utils.F, qs_linres_methods.F, qs_linres_op.F,
	  qs_loc_types.F, qs_moments.F, qs_ot_types.F, qs_overlap.F,
	  qs_p_env_methods.F, qs_p_env_types.F, qs_period_efield_types.F,
	  qs_rho_methods.F, qs_rho_types.F, qs_scf.F,
	  qs_scf_diagonalization.F, qs_scf_types.F,
	  qs_wf_history_methods.F, qs_wf_history_types.F, rt_delta_pulse.F,
	  rt_hfx_utils.F, rt_make_propagators.F, rt_matrix_exp_dbcsr.F,
	  rt_propagation_methods.F, rt_propagation_output.F,
	  rt_propagation_types.F, rt_propagation_utils.F,
	  rt_propagator_init.F, rtp_admm_methods.F,
	  scp_delta_fock_matrix.F, scp_environment.F,
	  scp_environment_types.F, scptb_core_matrix.F, se_core_matrix.F,
	  se_fock_matrix_coulomb_mpi.F, stm_images.F, xas_env_types.F,
	  xas_methods.F, xc_pot_saop.F: move a few routines from
	  cp_dbcsr_operations to cp_dbcsr_interface

2014-05-10 16:24  vondele

	* [r13879] dbcsrwrap/cp_dbcsr_interface_c.f90,
	  dbcsrwrap/cp_dbcsr_interface_d.f90,
	  dbcsrwrap/cp_dbcsr_interface_s.f90,
	  dbcsrwrap/cp_dbcsr_interface_z.f90: instantiate templates

2014-05-10 16:15  vondele

	* [r13878] PACKAGE, admm_methods.F, admm_utils.F, almo_scf.F,
	  almo_scf_aux2_methods.F, almo_scf_methods.F, almo_scf_special.F,
	  cp_dbcsr_cp2k_link.F, cp_dbcsr_interface.F,
	  cp_dbcsr_interface__nametype1_.instantiation,
	  cp_dbcsr_interface__nametype1_.template,
	  cp_dbcsr_interface_c.f90, cp_dbcsr_interface_d.f90,
	  cp_dbcsr_interface_s.f90, cp_dbcsr_interface_z.f90,
	  cp_dbcsr_operations.F, cp_dbcsr_output.F, cp_dbcsr_util.F,
	  cp_ma_interface.F, dbcsrwrap, dbcsrwrap/PACKAGE,
	  dbcsrwrap/cp_dbcsr_interface.F,
	  dbcsrwrap/cp_dbcsr_interface__nametype1_.instantiation,
	  dbcsrwrap/cp_dbcsr_interface__nametype1_.template,
	  dbcsrwrap/cp_dbcsr_interface_c.f90,
	  dbcsrwrap/cp_dbcsr_interface_d.f90,
	  dbcsrwrap/cp_dbcsr_interface_s.f90,
	  dbcsrwrap/cp_dbcsr_interface_z.f90, distribution_methods.F,
	  dm_ls_chebyshev.F, dm_ls_scf.F, dm_ls_scf_curvy.F,
	  dm_ls_scf_methods.F, dm_ls_scf_qs.F, hfx_derivatives.F,
	  hfx_energy_potential.F, hfx_helpers.F, input_cp2k_global.F,
	  iterate_matrix.F, kg_tnadd_mat.F, library_tests.F, ma/PACKAGE,
	  mp2_cphf.F, mp2_gpw.F, mp2_ri_gpw.F, mp2_ri_grad.F,
	  mp2_ri_grad_util.F, preconditioner.F, qs_core_hamiltonian.F,
	  qs_dftb_matrices.F, qs_efield_berry.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_gspace_mixing.F, qs_initial_guess.F,
	  qs_integrate_potential_product.F, qs_kinetic.F, qs_ks_methods.F,
	  qs_linres_current.F, qs_linres_current_utils.F,
	  qs_linres_issc_utils.F, qs_linres_op.F, qs_mo_methods.F,
	  qs_operators_ao.F, qs_ot.F, qs_ot_eigensolver.F,
	  qs_ot_minimizer.F, qs_ot_scf.F, qs_ot_types.F, qs_overlap.F,
	  qs_rho_methods.F, qs_scf_block_davidson.F,
	  qs_scf_diagonalization.F, qs_scf_initialization.F,
	  rt_hfx_utils.F, rt_matrix_exp_dbcsr.F, rt_propagation_output.F,
	  rtp_admm_methods.F, scp_environment.F, start/PACKAGE,
	  start/input_cp2k.F, task_list_methods.F, xas_methods.F: introduce
	  dbcsrwrap package, cp_dbcsr_interface now fully replaces
	  dbcsr_api

2014-05-10 14:33  vondele

	* [r13877] admm_methods.F, admm_utils.F, almo_scf.F,
	  almo_scf_aux2_methods.F, almo_scf_aux_types.F,
	  almo_scf_methods.F, almo_scf_special.F, almo_scf_types.F,
	  core_ae.F, core_ppl.F, core_ppnl.F, cp_dbcsr_cholesky.F,
	  cp_dbcsr_cp2k_link.F, cp_dbcsr_diag.F, cp_dbcsr_interface.F,
	  cp_dbcsr_methods.F, cp_dbcsr_operations.F, cp_dbcsr_output.F,
	  cp_dbcsr_types.F, cp_dbcsr_util.F, cp_ddapc.F, dft_plus_u.F,
	  dm_ls_chebyshev.F, dm_ls_scf.F, dm_ls_scf_curvy.F,
	  dm_ls_scf_methods.F, dm_ls_scf_qs.F, dm_ls_scf_types.F,
	  ep_methods.F, ep_qs_types.F, et_coupling_types.F, harris_force.F,
	  harris_functional.F, hfx_admm_utils.F, hfx_communication.F,
	  hfx_derivatives.F, hfx_energy_potential.F, hfx_helpers.F,
	  iterate_matrix.F, kg_correction.F, kg_environment_types.F,
	  kg_tnadd_mat.F, lri_environment_methods.F, lri_forces.F,
	  lri_ks_methods.F, molecular_states.F, mp2.F, mp2_cphf.F,
	  mp2_direct_method.F, mp2_gpw.F, mp2_optimize_ri_basis.F,
	  mp2_ri_gpw.F, mp2_ri_grad.F, mp2_ri_grad_util.F, mp2_types.F,
	  mulliken.F, optbas_fenv_manipulation.F, optbas_opt_utils.F,
	  population_analyses.F, preconditioner.F, preconditioner_types.F,
	  qmmm_se_energy.F, qmmm_se_forces.F, qs_collocate_density.F,
	  qs_conductivity.F, qs_core_energies.F, qs_core_hamiltonian.F,
	  qs_dftb_coulomb.F, qs_dftb_matrices.F, qs_diis.F,
	  qs_efield_berry.F, qs_elec_field.F, qs_energy.F,
	  qs_energy_utils.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_fermi_contact.F, qs_force.F,
	  qs_geminals.F, qs_gspace_mixing.F, qs_initial_guess.F,
	  qs_integrate_potential_product.F, qs_kinetic.F,
	  qs_kpp1_env_methods.F, qs_kpp1_env_types.F,
	  qs_ks_apply_restraints.F, qs_ks_atom.F, qs_ks_methods.F,
	  qs_ks_qmmm_types.F, qs_ks_utils.F, qs_linres_atom_current.F,
	  qs_linres_current.F, qs_linres_current_utils.F,
	  qs_linres_epr_ownutils.F, qs_linres_issc_utils.F,
	  qs_linres_methods.F, qs_linres_module.F, qs_linres_op.F,
	  qs_linres_polar_utils.F, qs_linres_types.F, qs_loc_methods.F,
	  qs_loc_types.F, qs_loc_utils.F, qs_mo_methods.F, qs_mo_types.F,
	  qs_moments.F, qs_operators_ao.F, qs_ot.F, qs_ot_eigensolver.F,
	  qs_ot_minimizer.F, qs_ot_scf.F, qs_ot_types.F, qs_overlap.F,
	  qs_p_env_methods.F, qs_p_env_types.F, qs_pdos.F,
	  qs_period_efield_types.F, qs_rho_atom_methods.F,
	  qs_rho_methods.F, qs_rho_types.F, qs_scf.F,
	  qs_scf_block_davidson.F, qs_scf_diagonalization.F,
	  qs_scf_initialization.F, qs_scf_loop_utils.F, qs_scf_methods.F,
	  qs_scf_output.F, qs_scf_post_dftb.F, qs_scf_post_gpw.F,
	  qs_scf_post_scptb.F, qs_scf_post_se.F, qs_scf_types.F,
	  qs_scf_wfn_mix.F, qs_spin_orbit.F, qs_tddfpt_utils.F,
	  qs_wf_history_methods.F, qs_wf_history_types.F, rt_delta_pulse.F,
	  rt_hfx_utils.F, rt_make_propagators.F, rt_matrix_exp_dbcsr.F,
	  rt_propagation.F, rt_propagation_methods.F,
	  rt_propagation_output.F, rt_propagation_types.F,
	  rt_propagation_utils.F, rt_propagator_init.F, rtp_admm_methods.F,
	  s_square_methods.F, scp_delta_fock_matrix.F, scp_environment.F,
	  scp_environment_types.F, scp_nddo_utils.F, scptb_core_matrix.F,
	  scptb_ks_matrix.F, se_core_matrix.F, se_fock_matrix_control.F,
	  se_fock_matrix_coulomb_ga.F, se_fock_matrix_coulomb_mpi.F,
	  se_fock_matrix_dbg.F, se_fock_matrix_exchange.F,
	  se_fock_matrix_ga.F, se_fock_matrix_mpi.F, se_ga_tools.F,
	  stm_images.F, task_list_methods.F, wannier_states.F,
	  xas_env_types.F, xas_methods.F, xas_restart.F, xas_tp_scf.F,
	  xc_adiabatic_utils.F, xc_pot_saop.F: move functionality of
	  cp_dbcsr_types and cp_dbcsr_methods into cp_dbcsr_interface

2014-05-10 13:41  vondele

	* [r13876] PACKAGE, aobasis/ao_util.F, arch, ewald_pw_types.F,
	  external_potential_types.F, hfx_screening_methods.F, ma,
	  ma/PACKAGE, mm_collocate_potential.F, paw_proj_set_types.F,
	  pw_env_methods.F, qmmm_gaussian_init.F, qmmm_per_elpot.F,
	  qs_collocate_density.F, qs_density_mixing_types.F,
	  qs_integrate_potential_low.F, qs_interactions.F, qs_ks_atom.F,
	  qs_oce_methods.F, qs_rho0_methods.F, qs_util.F, soft_basis_set.F,
	  task_list_methods.F: mv qs_util.F to ao_util.F

2014-05-10 10:08  vondele

	* [r13873] dbcsr/dbcsr_array__nametype1__sort.instantiation,
	  dbcsr/dbcsr_array__nametype1__sort.template,
	  dbcsr/dbcsr_array_i4_sort.F, dbcsr/dbcsr_array_i8_sort.F: cp
	  template to dbcsr

2014-05-10 09:34  vondele

	* [r13872] cp_dbcsr_interface_d.f90, dbcsr/dbcsr_array_i4_sort.F,
	  dbcsr/dbcsr_array_i8_sort.F: instantiate templates

2014-05-10 08:15  agloess

	* [r13871] dbcsr/dbcsr_timing.c: Remove (now) unused dbcsr_timing
	  code.

2014-05-10 08:07  vondele

	* [r13869] fft, pw/PACKAGE, pw/fft: move fft package inside of pw

2014-05-09 19:23  vondele

	* [r13867] dbcsr/PACKAGE, dbcsr/dbcsr_acc_operations.F,
	  dbcsr/dbcsr_error_handling.F, dbcsr/dbcsr_example_1.F,
	  dbcsr/dbcsr_example_2.F, dbcsr/dbcsr_example_3.F,
	  dbcsr/dbcsr_io.F, dbcsr/dbcsr_message_passing.F,
	  dbcsr/dbcsr_message_passing__nametype1_.instantiation,
	  dbcsr/dbcsr_message_passing__nametype1_.template,
	  dbcsr/dbcsr_message_passing_c.f90,
	  dbcsr/dbcsr_message_passing_d.f90,
	  dbcsr/dbcsr_message_passing_i.f90,
	  dbcsr/dbcsr_message_passing_l.f90,
	  dbcsr/dbcsr_message_passing_r.f90,
	  dbcsr/dbcsr_message_passing_z.f90, dbcsr/dbcsr_methods.F,
	  dbcsr/dbcsr_mm_accdrv.F, dbcsr/dbcsr_mm_cannon.F,
	  dbcsr/dbcsr_mm_sched.F, dbcsr/dbcsr_mp_operations.F,
	  dbcsr/dbcsr_operations_low.F, dbcsr/dbcsr_performance_driver.F,
	  dbcsr/dbcsr_performance_multiply.F, dbcsr/dbcsr_ptr_util.F,
	  dbcsr/dbcsr_test_add.F, dbcsr/dbcsr_test_driver.F,
	  dbcsr/dbcsr_test_methods.F, dbcsr/dbcsr_test_multiply.F,
	  dbcsr/dbcsr_tests.F, dbcsr/dbcsr_transformations.F,
	  dbcsr/dbcsr_types.F, dbcsr/dbcsr_util.F,
	  mpiwrap/message__nametype1__passing.instantiation,
	  mpiwrap/message__nametype1__passing.template,
	  mpiwrap/message_c_passing.f90, mpiwrap/message_d_passing.f90,
	  mpiwrap/message_i_passing.f90, mpiwrap/message_l_passing.f90,
	  mpiwrap/message_passing.F, mpiwrap/message_r_passing.f90,
	  mpiwrap/message_z_passing.f90: use mpiwrap also from dbcsr and
	  remove dublicate dbcsr_message_passing

2014-05-09 18:12  agloess

	* [r13866] dbcsr/dbcsr_timing.c: BugFix: Add get_clk for DBCSR.

2014-05-09 17:02  vondele

	* [r13865] mpiwrap/message__nametype1__passing.template,
	  mpiwrap/message_c_passing.f90, mpiwrap/message_d_passing.f90,
	  mpiwrap/message_i_passing.f90, mpiwrap/message_l_passing.f90,
	  mpiwrap/message_passing.F, mpiwrap/message_r_passing.f90,
	  mpiwrap/message_z_passing.f90: next workaround attempt

2014-05-09 16:33  vondele

	* [r13864] mpiwrap/message_passing.F: yet another workaround
	  attempt

2014-05-09 16:27  vondele

	* [r13863] base/kinds.F, dbcsr/PACKAGE,
	  dbcsr/dbcsr_array__nametype1__sort.instantiation,
	  dbcsr/dbcsr_array_i4_sort.F, dbcsr/dbcsr_array_i8_sort.F,
	  dbcsr/dbcsr_block_access.F, dbcsr/dbcsr_block_buffers.F,
	  dbcsr/dbcsr_block_operations.F, dbcsr/dbcsr_c_mpi_calls.F,
	  dbcsr/dbcsr_config.F, dbcsr/dbcsr_data_methods.F,
	  dbcsr/dbcsr_data_methods_low.F, dbcsr/dbcsr_data_operations.F,
	  dbcsr/dbcsr_dist_operations.F, dbcsr/dbcsr_error_handling.F,
	  dbcsr/dbcsr_example_2.F, dbcsr/dbcsr_example_3.F,
	  dbcsr/dbcsr_index_operations.F, dbcsr/dbcsr_io.F,
	  dbcsr/dbcsr_iterator_operations.F, dbcsr/dbcsr_kinds.F,
	  dbcsr/dbcsr_machine.F, dbcsr/dbcsr_mem_methods.F,
	  dbcsr/dbcsr_message_passing.F, dbcsr/dbcsr_methods.F,
	  dbcsr/dbcsr_mm_accdrv.F, dbcsr/dbcsr_mm_cannon.F,
	  dbcsr/dbcsr_mm_csr.F, dbcsr/dbcsr_mm_hostdrv.F,
	  dbcsr/dbcsr_mm_multrec.F, dbcsr/dbcsr_mm_sched.F,
	  dbcsr/dbcsr_mp_operations.F, dbcsr/dbcsr_operations.F,
	  dbcsr/dbcsr_operations_low.F, dbcsr/dbcsr_performance_driver.F,
	  dbcsr/dbcsr_performance_multiply.F, dbcsr/dbcsr_ptr_util.F,
	  dbcsr/dbcsr_test_add.F, dbcsr/dbcsr_test_driver.F,
	  dbcsr/dbcsr_test_methods.F, dbcsr/dbcsr_test_multiply.F,
	  dbcsr/dbcsr_tests.F, dbcsr/dbcsr_toollib.F,
	  dbcsr/dbcsr_transformations.F, dbcsr/dbcsr_types.F,
	  dbcsr/dbcsr_util.F, dbcsr/dbcsr_work_operations.F: use base
	  package in dbcsr

2014-05-09 16:07  vondele

	* [r13862] mpiwrap/message_passing.F: second g95 bug workaround
	  attempt

2014-05-09 16:01  vondele

	* [r13861] mp2_ri_gpw.F, mpiwrap/message_passing.F: prettify

2014-05-09 15:34  vondele

	* [r13860] mpiwrap/message_passing.F: g95 bug workaround ?

2014-05-09 15:14  vondele

	* [r13859] base/PACKAGE: add package

2014-05-09 15:13  vondele

	* [r13858] PACKAGE, aobasis/PACKAGE, arch/PACKAGE, base,
	  base/kinds.F, base/machine.F, base/machine_absoft.f90,
	  base/machine_aix.f90, base/machine_cce.f90, base/machine_dec.f90,
	  base/machine_g95.f90, base/machine_gfortran.f90,
	  base/machine_intel.f90, base/machine_internal.F,
	  base/machine_irix.f90, base/machine_nag.f90,
	  base/machine_pgi.f90, base/machine_sun.f90, base/machine_sx.f90,
	  base/machine_t3e.f90, base/machine_xt3.f90, base/machine_xt5.f90,
	  common/PACKAGE, common/c_mpi_calls.F, common/kinds.F,
	  common/machine.F, common/machine_absoft.f90,
	  common/machine_aix.f90, common/machine_cce.f90,
	  common/machine_dec.f90, common/machine_g95.f90,
	  common/machine_gfortran.f90, common/machine_intel.f90,
	  common/machine_internal.F, common/machine_irix.f90,
	  common/machine_nag.f90, common/machine_pgi.f90,
	  common/machine_sun.f90, common/machine_sx.f90,
	  common/machine_t3e.f90, common/machine_xt3.f90,
	  common/machine_xt5.f90,
	  common/message__nametype1__passing.instantiation,
	  common/message__nametype1__passing.template,
	  common/message_c_passing.f90, common/message_d_passing.f90,
	  common/message_i_passing.f90, common/message_l_passing.f90,
	  common/message_passing.F, common/message_r_passing.f90,
	  common/message_z_passing.f90, fm/PACKAGE, input/PACKAGE,
	  metadyn_tools/PACKAGE, mpiwrap, mpiwrap/PACKAGE,
	  mpiwrap/c_mpi_calls.F,
	  mpiwrap/message__nametype1__passing.instantiation,
	  mpiwrap/message__nametype1__passing.template,
	  mpiwrap/message_c_passing.f90, mpiwrap/message_d_passing.f90,
	  mpiwrap/message_i_passing.f90, mpiwrap/message_l_passing.f90,
	  mpiwrap/message_passing.F, mpiwrap/message_r_passing.f90,
	  mpiwrap/message_z_passing.f90, pw/PACKAGE, start/PACKAGE,
	  tmc/PACKAGE, xc/PACKAGE: add a base and mpiwrap package

2014-05-09 14:02  vondele

	* [r13857] mp2_ri_gpw.F: one more timeset

2014-05-09 11:48  vondele

	* [r13855] qs_overlap.F: don't make an unused subroutine public

2014-05-09 11:45  vondele

	* [r13854] input_cp2k_almo.F: remove empty unused subroutine

2014-05-09 11:10  sandermatt

	* [r13853] rt_make_propagators.F, rt_matrix_exp_dbcsr.F,
	  rt_propagation_utils.F, rt_propagator_init.F: rtp: cleanup

2014-05-09 09:23  sandermatt

	* [r13852] rt_matrix_exp_dbcsr.F: rtp: fixing some values beeing
	  single precision

2014-05-09 06:05  vondele

	* [r13850] dbcsr/dbcsr_operations.F, dbcsr/dbcsr_operations_low.F:
	  remove unused function

2014-05-08 15:21  vondele

	* [r13849] bfgs_optimizer.F: use the integer math

2014-05-08 13:53  dorotheagolze

	* [r13848] aobasis/ai_overlap3.F: Speed up calculation of 3-center
	  integrals (LRIGPW)

2014-05-07 16:30  ibethune

	* [r13847] pw/fft_tools.F: Do not set
	  mkl_dft_number_of_user_threads for MKL > 11.1.0, as it is now
	  thread-safe by default

2014-05-07 12:00  sandermatt

	* [r13846] cp_dbcsr_interface_d.f90, rt_make_propagators.F,
	  rt_propagation_methods.F, rt_propagator_init.F: rtp:some clean-up

2014-05-06 16:55  jhutter

	* [r13845] xc/xc.F: Small clean up.

2014-05-06 15:46  sandermatt

	* [r13844] rt_make_propagators.F: rtp:Bugfix of the rtp/bch/etrs
	  combination

2014-05-06 08:40  oschuett

	* [r13843] acc/acc_event.F, acc/acc_stream.F, dbcsr/dbcsr_types.F:
	  fix gfortran 4.4 compatibility

2014-05-05 15:09  oschuett

	* [r13841] acc/include/acc.h,
	  dbcsr/libsmm_acc/include/libsmm_acc.h: ACC: Make header files
	  usable for C and C++.

2014-05-01 16:30  vondele

	* [r13838] common/message_passing.F, dbcsr/dbcsr_message_passing.F:
	  fix leaks of MPI groups

2014-05-01 12:38  vondele

	* [r13837] fft/fft_lib.F, fft/fftsg_lib.F, fft/fftw3_lib.F,
	  library_tests.F, pw/fft_tools.F: properly finalize fft (fftw3 in
	  particular)

2014-04-30 17:12  vondele

	* [r13836] cuda: remove empty dir

2014-04-30 16:34  dorotheagolze

	* [r13835] lri_environment_methods.F, lri_environment_types.F,
	  lri_forces.F: restructuring in LRIGPW

2014-04-30 15:10  oschuett

	* [r13834] dbcsr/libsmm_acc/libcusmm/collect.py,
	  dbcsr/libsmm_acc/libcusmm/generate.py,
	  dbcsr/libsmm_acc/libcusmm/submit.py,
	  dbcsr/libsmm_acc/libcusmm/tune.py: libcusmm: Fix executable flag

2014-04-30 12:01  vondele

	* [r13832] common/message_passing.F: introduce refcounting for MPI
	  communicators

2014-04-30 11:53  oschuett

	* [r13831] acc/acc_device.F, acc/acc_devmem.F, acc/acc_event.F,
	  acc/acc_hostmem.F, acc/acc_stream.F, acc/dummy_c_bindings.F,
	  dbcsr/cuda, dbcsr/dummy_c_bindings.F: restore dummy_c_bindings

2014-04-30 11:35  vondele

	* [r13830] tmc/tmc_setup.F: Another MPI comm leak fix.

2014-04-30 11:22  jhutter

	* [r13829] qs_dispersion_pairpot.F: Remove debug statement

2014-04-30 11:14  oschuett

	* [r13828] PACKAGE, acc, acc/PACKAGE, acc/acc_device.F,
	  acc/acc_devmem.F, acc/acc_devmem__nametype_.instantiation,
	  acc/acc_devmem__nametype_.template, acc/acc_devmem_c4.f90,
	  acc/acc_devmem_c8.f90, acc/acc_devmem_i4.f90,
	  acc/acc_devmem_i8.f90, acc/acc_devmem_r4.f90,
	  acc/acc_devmem_r8.f90, acc/acc_event.F, acc/acc_hostmem.F,
	  acc/acc_hostmem__nametype1_.instantiation,
	  acc/acc_hostmem__nametype1_.template, acc/acc_hostmem_c.f90,
	  acc/acc_hostmem_d.f90, acc/acc_hostmem_i.f90,
	  acc/acc_hostmem_l.f90, acc/acc_hostmem_r.f90,
	  acc/acc_hostmem_z.f90, acc/acc_kinds.F, acc/acc_stream.F,
	  acc/cuda, acc/cuda/PACKAGE, acc/cuda/acc_cuda_dev.cu,
	  acc/cuda/acc_cuda_error.cu, acc/cuda/acc_cuda_error.h,
	  acc/cuda/acc_cuda_event.cu, acc/cuda/acc_cuda_mem.cu,
	  acc/cuda/acc_cuda_stream.cu, acc/include, acc/include/PACKAGE,
	  acc/include/acc.h, arch/ma_affinity.F,
	  arch/machine_architecture.F, common/PACKAGE,
	  common/cuda_cublas.F, common/cuda_memory.F,
	  common/cuda_nvtx_cu.cu, common/cuda_profiling.F,
	  cp_dbcsr_cp2k_link.F, cuda/LIBCUDA_DEPENDENCIES, cuda/PACKAGE,
	  cuda/cublas.cu, cuda/cuda_nvtx_cu.cu, cuda/device_cuda.cu,
	  cuda/error_cuda.cu, cuda/error_cuda.h, cuda/fft_cuda.h,
	  cuda/fft_cuda_internal.h, cuda/fft_cuda_z.cu,
	  cuda/ma_cuda_prop.cu, cuda/memory_cuda.cu, cuda/memory_cuda.h,
	  cuda/pw_cuda.h, cuda/pw_cuda_z.cu, cuda_device.F, dbcsr/PACKAGE,
	  dbcsr/cuda/DEPENDENCIES, dbcsr/cuda/OBJECTDEFS,
	  dbcsr/cuda/PACKAGE, dbcsr/cuda/dbcsr_cuda.h,
	  dbcsr/cuda/dbcsr_cuda_calc.cu, dbcsr/cuda/dbcsr_cuda_dev.cu,
	  dbcsr/cuda/dbcsr_cuda_event_cu.cu, dbcsr/cuda/dbcsr_cuda_mem.cu,
	  dbcsr/cuda/dbcsr_cuda_stream_cu.cu,
	  dbcsr/cuda/dbcsr_cuda_timing.cu, dbcsr/cuda/dbcsr_cuda_trans.cu,
	  dbcsr/cuda/libcusmm/PACKAGE, dbcsr/cuda/libcusmm/collect.py,
	  dbcsr/cuda/libcusmm/generate.py,
	  dbcsr/cuda/libcusmm/kernels/PACKAGE,
	  dbcsr/cuda/libcusmm/kernels/__init__.py,
	  dbcsr/cuda/libcusmm/kernels/cusmm_common.h,
	  dbcsr/cuda/libcusmm/kernels/cusmm_dnt_largeDB.h,
	  dbcsr/cuda/libcusmm/kernels/cusmm_dnt_largeDB.py,
	  dbcsr/cuda/libcusmm/kernels/cusmm_dnt_medium.h,
	  dbcsr/cuda/libcusmm/kernels/cusmm_dnt_medium.py,
	  dbcsr/cuda/libcusmm/kernels/cusmm_dnt_small.h,
	  dbcsr/cuda/libcusmm/kernels/cusmm_dnt_small.py,
	  dbcsr/cuda/libcusmm/kernels/cusmm_dnt_tiny.h,
	  dbcsr/cuda/libcusmm/kernels/cusmm_dnt_tiny.py,
	  dbcsr/cuda/libcusmm/kernels/cusmm_transpose.h,
	  dbcsr/cuda/libcusmm/libcusmm.h,
	  dbcsr/cuda/libcusmm/libcusmm_benchmark.cu,
	  dbcsr/cuda/libcusmm/libcusmm_benchmark.h,
	  dbcsr/cuda/libcusmm/libcusmm_selftest.cu,
	  dbcsr/cuda/libcusmm/parameters.txt,
	  dbcsr/cuda/libcusmm/submit.py, dbcsr/cuda/libcusmm/tune.py,
	  dbcsr/dbcsr_acc_operations.F, dbcsr/dbcsr_api.F,
	  dbcsr/dbcsr_block_operations.F, dbcsr/dbcsr_config.F,
	  dbcsr/dbcsr_cuda_device.F, dbcsr/dbcsr_cuda_devmem.F,
	  dbcsr/dbcsr_cuda_devmem__nametype_.instantiation,
	  dbcsr/dbcsr_cuda_devmem__nametype_.template,
	  dbcsr/dbcsr_cuda_devmem_c4.f90, dbcsr/dbcsr_cuda_devmem_c8.f90,
	  dbcsr/dbcsr_cuda_devmem_i4.f90, dbcsr/dbcsr_cuda_devmem_i8.f90,
	  dbcsr/dbcsr_cuda_devmem_r4.f90, dbcsr/dbcsr_cuda_devmem_r8.f90,
	  dbcsr/dbcsr_cuda_event.F, dbcsr/dbcsr_cuda_hostmem.F,
	  dbcsr/dbcsr_cuda_hostmem__nametype1_.instantiation,
	  dbcsr/dbcsr_cuda_hostmem__nametype1_.template,
	  dbcsr/dbcsr_cuda_hostmem_c.f90, dbcsr/dbcsr_cuda_hostmem_d.f90,
	  dbcsr/dbcsr_cuda_hostmem_i.f90, dbcsr/dbcsr_cuda_hostmem_l.f90,
	  dbcsr/dbcsr_cuda_hostmem_r.f90, dbcsr/dbcsr_cuda_hostmem_z.f90,
	  dbcsr/dbcsr_cuda_operations.F, dbcsr/dbcsr_cuda_stream.F,
	  dbcsr/dbcsr_data_methods.F, dbcsr/dbcsr_data_methods_low.F,
	  dbcsr/dbcsr_machine.F, dbcsr/dbcsr_mem_methods.F,
	  dbcsr/dbcsr_mm_accdrv.F, dbcsr/dbcsr_mm_cannon.F,
	  dbcsr/dbcsr_mm_csr.F, dbcsr/dbcsr_mm_cudadrv.F,
	  dbcsr/dbcsr_mm_hostdrv.F, dbcsr/dbcsr_mm_sched.F,
	  dbcsr/dbcsr_ptr_util.F,
	  dbcsr/dbcsr_ptr_util__nametype1_.template,
	  dbcsr/dbcsr_ptr_util_c.f90, dbcsr/dbcsr_ptr_util_d.f90,
	  dbcsr/dbcsr_ptr_util_i.f90, dbcsr/dbcsr_ptr_util_l.f90,
	  dbcsr/dbcsr_ptr_util_s.f90, dbcsr/dbcsr_ptr_util_z.f90,
	  dbcsr/dbcsr_types.F, dbcsr/dummy_c_bindings.F, dbcsr/libsmm_acc,
	  dbcsr/libsmm_acc/PACKAGE, dbcsr/libsmm_acc/include,
	  dbcsr/libsmm_acc/include/PACKAGE,
	  dbcsr/libsmm_acc/include/libsmm_acc.h, dbcsr/libsmm_acc/libcusmm,
	  dbcsr/libsmm_acc/libcusmm/PACKAGE,
	  dbcsr/libsmm_acc/libcusmm/collect.py,
	  dbcsr/libsmm_acc/libcusmm/generate.py,
	  dbcsr/libsmm_acc/libcusmm/kernels,
	  dbcsr/libsmm_acc/libcusmm/kernels/PACKAGE,
	  dbcsr/libsmm_acc/libcusmm/kernels/__init__.py,
	  dbcsr/libsmm_acc/libcusmm/kernels/cusmm_common.h,
	  dbcsr/libsmm_acc/libcusmm/kernels/cusmm_dnt_largeDB.h,
	  dbcsr/libsmm_acc/libcusmm/kernels/cusmm_dnt_largeDB.py,
	  dbcsr/libsmm_acc/libcusmm/kernels/cusmm_dnt_medium.h,
	  dbcsr/libsmm_acc/libcusmm/kernels/cusmm_dnt_medium.py,
	  dbcsr/libsmm_acc/libcusmm/kernels/cusmm_dnt_small.h,
	  dbcsr/libsmm_acc/libcusmm/kernels/cusmm_dnt_small.py,
	  dbcsr/libsmm_acc/libcusmm/kernels/cusmm_dnt_tiny.h,
	  dbcsr/libsmm_acc/libcusmm/kernels/cusmm_dnt_tiny.py,
	  dbcsr/libsmm_acc/libcusmm/kernels/cusmm_transpose.h,
	  dbcsr/libsmm_acc/libcusmm/libcusmm.h,
	  dbcsr/libsmm_acc/libcusmm/libcusmm_benchmark.cu,
	  dbcsr/libsmm_acc/libcusmm/libcusmm_benchmark.h,
	  dbcsr/libsmm_acc/libcusmm/libcusmm_selftest.cu,
	  dbcsr/libsmm_acc/libcusmm/parameters.txt,
	  dbcsr/libsmm_acc/libcusmm/submit.py,
	  dbcsr/libsmm_acc/libcusmm/tune.py, f77_interface.F,
	  input_cp2k_global.F, machine/ma_cuda_prop.cu, machine/ma_hwloc.c,
	  machine/ma_linux.c, pw/PACKAGE, pw/cuda, pw/cuda/PACKAGE,
	  pw/cuda/fft_cuda.h, pw/cuda/fft_cuda_internal.h,
	  pw/cuda/fft_cuda_z.cu, pw/cuda/pw_cuda.h,
	  pw/cuda/pw_cuda_utils.cu, pw/cuda/pw_cuda_utils.h,
	  pw/cuda/pw_cuda_z.cu, pw/pw_cuda.F, pw/pw_methods.F,
	  pw/pw_methods_cuda.F, start/PACKAGE, start/cp2k_runs.F: Refactor
	  CUDA code into generic accelerator framework

2014-04-30 10:52  oschuett

	* [r13827] swarm_mpi.F: SWARM: fix MPI communicator leak

2014-04-30 10:39  sandermatt

	* [r13826] rt_propagation_methods.F, rt_propagation_output.F:
	  emd:Improving output

2014-04-29 18:32  vondele

	* [r13825] dbcsr/dbcsr_dist_operations.F, dbcsr/dbcsr_tests.F: fix
	  one more case of communicator leakage

2014-04-29 16:44  vondele

	* [r13824] tmc/tmc_setup.F: fix more leaking MPI communicators

2014-04-29 15:58  vondele

	* [r13823] qmmm_pw_grid.F: fix MPI communicator leak in qmmm.

2014-04-29 14:14  vondele

	* [r13822] library_tests.F: re-enable testing of FFTW3 again
	  (Kevin, Alfio)

2014-04-28 11:18  sandermatt

	* [r13821] rt_propagation_utils.F, rt_propagator_init.F: emd:
	  Fixing issue with unitialized filter parameter

2014-04-28 11:03  sandermatt

	* [r13820] qs_dispersion_pairpot.F: prettify

2014-04-28 09:10  jhutter

	* [r13817] qs_dispersion_pairpot.F: Bug fix (introduced in version
	  2.4) to D3 dispersion energy.
	  This bug shows up for atoms with extreme coordination numbers.
	  Bug fix will be back ported to version 2.4 and 2.5 branches.

2014-04-25 13:59  sandermatt

	* [r13816] cp_control_types.F, cp_control_utils.F,
	  input_cp2k_dft.F, rt_matrix_exp_dbcsr.F,
	  rt_propagation_methods.F, rt_propagation_output.F: emd:better
	  output,option for more McWeeny steps

2014-04-24 21:36  ibethune

	* [r13815] external_potential_types.F: Improve error message to
	  help when PP name is not found in the PP
	  library file

2014-04-24 15:11  jhutter

	* [r13814] qs_dispersion_utils.F, qs_environment_types.F: pretty

2014-04-24 15:10  jhutter

	* [r13813] qs_dispersion_pairpot.F, qs_dispersion_types.F,
	  qs_dispersion_utils.F, qs_environment.F, qs_environment_types.F,
	  qs_neighbor_lists.F: Move neighborlists for pairpotential
	  dispersion from
	  qs_env to dispersion_env

2014-04-24 08:29  dorotheagolze

	* [r13812] aobasis/ai_overlap3.F, lri_environment_methods.F,
	  lri_environment_types.F, lri_forces.F, qs_core_hamiltonian.F,
	  qs_force.F, qs_force_types.F, qs_integrate_potential_single.F,
	  qs_ks_methods.F: LRIGPW forces

2014-04-24 08:29  jhutter

	* [r13811] qs_dispersion_utils.F, qs_environment.F: Add flexibility
	  to dispersion output routine

2014-04-23 15:03  sandermatt

	* [r13810] cp_control_types.F, cp_control_utils.F,
	  input_cp2k_dft.F, rt_propagation_methods.F: emd:Adding option of
	  McWeeny purification

2014-04-23 13:07  sandermatt

	* [r13809] cp_control_utils.F: prettify

2014-04-23 11:26  jhutter

	* [r13808] cp_control_utils.F, xc_write_output.F: Writing of XC
	  functional information in separate routine.

2014-04-22 15:37  sandermatt

	* [r13806] rt_propagation_methods.F, rt_propagation_output.F,
	  rt_propagation_types.F: emd: Output the complex occupation of P

2014-04-22 13:21  agloess

	* [r13805] dbcsr/dbcsr_config.F, dbcsr/dbcsr_example_1.F,
	  dbcsr/dbcsr_example_2.F, dbcsr/dbcsr_example_3.F,
	  dbcsr/dbcsr_performance_driver.F, dbcsr/dbcsr_test_driver.F,
	  dbcsr/dbcsr_test_methods.F: BugFix: Initialize and finalize
	  libdbcsr.

2014-04-18 13:44  oschuett

	* [r13804] PACKAGE, aobasis/PACKAGE, arch/PACKAGE, common/PACKAGE,
	  cuda/PACKAGE, dbcsr/PACKAGE, dbcsr/cuda/PACKAGE,
	  dbcsr/cuda/libcusmm/PACKAGE, dbcsr/cuda/libcusmm/kernels/PACKAGE,
	  fft/PACKAGE, fm/PACKAGE, grid/PACKAGE, input/PACKAGE,
	  machine/PACKAGE, metadyn_tools/PACKAGE, pw/PACKAGE,
	  start/PACKAGE, tmc/PACKAGE, xc/PACKAGE: PACKAGE: Avoid python
	  pitfall with tuples of length one.

2014-04-17 14:32  vondele

	* [r13802] dbcsr/PACKAGE: restrict all access to dbcsr to its
	  public dbcsr_api module.

2014-04-17 13:33  vondele

	* [r13799] dbcsr/cuda/libcusmm/generate.py: generate kernels also
	  for 6

2014-04-17 13:27  oschuett

	* [r13798] dbcsr/cuda/libcusmm/generate.py,
	  dbcsr/cuda/libcusmm/parameters.txt: Libcusmm: Add kernels for
	  combinations(16,29,55)

2014-04-17 13:02  vondele

	* [r13797] arch/machine_architecture_utils.F, dbcsr/dbcsr_api.F,
	  distribution_methods.F, start/input_cp2k.F: export min_heap via
	  dbcsr_api

2014-04-17 12:27  vondele

	* [r13796] almo_scf_aux2_methods.F, almo_scf_methods.F,
	  almo_scf_special.F, cp_dbcsr_interface.F, cp_dbcsr_methods.F,
	  cp_dbcsr_operations.F, cp_dbcsr_output.F, dbcsr/dbcsr_api.F,
	  dm_ls_scf_qs.F, kg_tnadd_mat.F, mp2_gpw.F, mp2_ri_gpw.F,
	  mp2_ri_grad_util.F, preconditioner.F, qs_dftb_matrices.F,
	  qs_initial_guess.F, qs_kinetic.F, qs_ks_methods.F,
	  qs_linres_current.F, qs_linres_current_utils.F,
	  qs_linres_issc_utils.F, qs_linres_op.F, qs_mo_methods.F,
	  qs_ot_eigensolver.F, qs_ot_scf.F, qs_ot_types.F, qs_overlap.F,
	  qs_scf_block_davidson.F, qs_scf_initialization.F,
	  scp_environment.F, task_list_methods.F, xas_methods.F: access
	  array_data via dbcsr_api

2014-04-17 11:39  vondele

	* [r13794] cuda_device.F, dbcsr/dbcsr_api.F: cleanup

2014-04-17 11:26  vondele

	* [r13793] admm_methods.F, admm_utils.F, almo_scf.F,
	  almo_scf_aux2_methods.F, almo_scf_methods.F, almo_scf_special.F,
	  cp_dbcsr_cp2k_link.F, cp_dbcsr_interface.F,
	  cp_dbcsr_operations.F, cp_dbcsr_output.F, cp_dbcsr_types.F,
	  cp_dbcsr_util.F, cp_ma_interface.F, cuda_device.F,
	  dbcsr/dbcsr_api.F, dm_ls_chebyshev.F, dm_ls_scf.F,
	  dm_ls_scf_curvy.F, dm_ls_scf_methods.F, dm_ls_scf_qs.F,
	  hfx_derivatives.F, hfx_energy_potential.F, hfx_helpers.F,
	  input_cp2k_global.F, input_cp2k_read.F, iterate_matrix.F,
	  kg_tnadd_mat.F, library_tests.F, mp2_cphf.F, mp2_gpw.F,
	  mp2_ri_gpw.F, mp2_ri_grad.F, mp2_ri_grad_util.F,
	  preconditioner.F, qs_core_hamiltonian.F, qs_dftb_matrices.F,
	  qs_efield_berry.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_gspace_mixing.F, qs_initial_guess.F,
	  qs_integrate_potential_product.F,
	  qs_integrate_potential_single.F, qs_kinetic.F, qs_ks_methods.F,
	  qs_linres_current.F, qs_linres_current_utils.F,
	  qs_linres_issc_utils.F, qs_linres_op.F, qs_mo_methods.F,
	  qs_operators_ao.F, qs_ot.F, qs_ot_eigensolver.F,
	  qs_ot_minimizer.F, qs_ot_scf.F, qs_ot_types.F, qs_overlap.F,
	  qs_rho_methods.F, qs_scf_block_davidson.F,
	  qs_scf_diagonalization.F, qs_scf_initialization.F,
	  rt_hfx_utils.F, rt_matrix_exp_dbcsr.F, rtp_admm_methods.F,
	  scp_environment.F, task_list_methods.F, xas_methods.F: use
	  dbcsr_api

2014-04-17 11:00  vondele

	* [r13792] rt_propagation_output.F: do not directly access data
	  fields of a dbcsr matrix

2014-04-17 10:54  vondele

	* [r13791] dbcsr/dbcsr_api.F: an initial dbcsr api module,
	  exporting what is currently used from dbcsr

2014-04-17 08:01  vondele

	* [r13790] dbcsr/dbcsr_tests.F: prettify

2014-04-17 07:30  vondele

	* [r13789] dbcsr/dbcsr_tests.F, dbcsr_tests.F, library_tests.F:
	  move dbcsr tests in the lib

2014-04-16 15:19  sandermatt

	* [r13787] rt_matrix_exp_dbcsr.F, rt_propagation_utils.F:
	  rtp:Adding more dbcsr_filter calls

2014-04-16 06:35  vondele

	* [r13782] PACKAGE, cp_linked_list__nametype1_.instantiation,
	  cp_linked_list_xc_deriv.F, libxc_funcs_m.F, xc, xc.F, xc/PACKAGE,
	  xc/cp_linked_list__nametype1_.instantiation,
	  xc/cp_linked_list_xc_deriv.F, xc/libxc_funcs_m.F, xc/xc.F,
	  xc/xc_atom.F, xc/xc_b97.F, xc/xc_cs1.F, xc/xc_derivative_desc.F,
	  xc/xc_derivative_set_types.F, xc/xc_derivative_types.F,
	  xc/xc_derivatives.F, xc/xc_exchange_gga.F, xc/xc_f90_lib_m.F,
	  xc/xc_f90_types_m.F, xc/xc_functionals_utilities.F, xc/xc_hcth.F,
	  xc/xc_input_constants.F, xc/xc_ke_gga.F, xc/xc_libxc.F,
	  xc/xc_lyp.F, xc/xc_lyp_adiabatic.F, xc/xc_optx.F, xc/xc_pade.F,
	  xc/xc_pbe.F, xc/xc_perdew86.F, xc/xc_perdew_wang.F,
	  xc/xc_perdew_zunger.F, xc/xc_rho_cflags_types.F,
	  xc/xc_rho_set_types.F, xc/xc_tfw.F, xc/xc_thomas_fermi.F,
	  xc/xc_tpss.F, xc/xc_vwn.F, xc/xc_xalpha.F, xc/xc_xbecke88.F,
	  xc/xc_xbecke88_long_range.F, xc/xc_xbecke88_lr_adiabatic.F,
	  xc/xc_xbecke_roussel.F, xc/xc_xbr_pbe_lda_hole_t_c_lr.F,
	  xc/xc_xlda_hole_t_c_lr.F, xc/xc_xpbe_hole_t_c_lr.F,
	  xc/xc_xwpbe.F, xc_atom.F, xc_b97.F, xc_cs1.F,
	  xc_derivative_desc.F, xc_derivative_set_types.F,
	  xc_derivative_types.F, xc_derivatives.F, xc_exchange_gga.F,
	  xc_f90_lib_m.F, xc_f90_types_m.F, xc_functionals_utilities.F,
	  xc_hcth.F, xc_input_constants.F, xc_ke_gga.F, xc_libxc.F,
	  xc_lyp.F, xc_lyp_adiabatic.F, xc_optx.F, xc_pade.F, xc_pbe.F,
	  xc_perdew86.F, xc_perdew_wang.F, xc_perdew_zunger.F,
	  xc_rho_cflags_types.F, xc_rho_set_types.F, xc_tfw.F,
	  xc_thomas_fermi.F, xc_tpss.F, xc_vwn.F, xc_xalpha.F,
	  xc_xbecke88.F, xc_xbecke88_long_range.F,
	  xc_xbecke88_lr_adiabatic.F, xc_xbecke_roussel.F,
	  xc_xbr_pbe_lda_hole_t_c_lr.F, xc_xlda_hole_t_c_lr.F,
	  xc_xpbe_hole_t_c_lr.F, xc_xwpbe.F: add an xc package

2014-04-16 06:34  vondele

	* [r13781] input/cp_linked_list__nametype1_.instantiation,
	  input/cp_linked_list_char.F, input/cp_linked_list_int.F,
	  input/cp_linked_list_logical.F, input/cp_linked_list_real.F,
	  input/cp_linked_list_val.F: clean up
	  cp_linked_list__nametype1_.instantiation

2014-04-16 06:15  vondele

	* [r13780] cp_control_utils.F, input_constants.F,
	  input_cp2k_check.F, input_cp2k_xc.F, pw_env_methods.F, xc.F,
	  xc_b97.F, xc_exchange_gga.F, xc_input_constants.F, xc_ke_gga.F,
	  xc_pbe.F, xc_perdew86.F, xc_perdew_wang.F, xc_perdew_zunger.F,
	  xc_rho_set_types.F, xc_vwn.F: move some xc input constants to
	  their own file

2014-04-16 05:45  vondele

	* [r13779] qs_vxc.F, xc.F: cleanup

2014-04-15 20:08  vondele

	* [r13778] qs_ks_utils.F, qs_vxc.F, xc.F, xc_pot_saop.F: remove
	  virial dep from xc.F

2014-04-15 18:51  vondele

	* [r13776] PACKAGE, ai_angmom.F, ai_coulomb.F, ai_coulomb_test.F,
	  ai_derivatives.F, ai_elec_field.F, ai_eri_debug.F,
	  ai_fermi_contact.F, ai_geminals.F, ai_geminals_debug.F,
	  ai_geminals_utils.F, ai_kinetic.F, ai_moments.F, ai_onecenter.F,
	  ai_oneelectron.F, ai_os_rr.F, ai_overlap3.F, ai_overlap3_debug.F,
	  ai_overlap_debug.F, ai_overlap_new.F, ai_overlap_ppl.F,
	  ai_spin_orbit.F, ai_verfc.F, aobasis, aobasis/PACKAGE,
	  aobasis/ai_angmom.F, aobasis/ai_coulomb.F,
	  aobasis/ai_coulomb_test.F, aobasis/ai_derivatives.F,
	  aobasis/ai_elec_field.F, aobasis/ai_eri_debug.F,
	  aobasis/ai_fermi_contact.F, aobasis/ai_geminals.F,
	  aobasis/ai_geminals_debug.F, aobasis/ai_geminals_utils.F,
	  aobasis/ai_kinetic.F, aobasis/ai_moments.F,
	  aobasis/ai_onecenter.F, aobasis/ai_oneelectron.F,
	  aobasis/ai_os_rr.F, aobasis/ai_overlap3.F,
	  aobasis/ai_overlap3_debug.F, aobasis/ai_overlap_debug.F,
	  aobasis/ai_overlap_new.F, aobasis/ai_overlap_ppl.F,
	  aobasis/ai_spin_orbit.F, aobasis/ai_verfc.F,
	  aobasis/basis_set_types.F, aobasis/orbital_pointers.F,
	  aobasis/orbital_symbols.F,
	  aobasis/orbital_transformation_matrices.F, aobasis/sto_ng.F,
	  basis_set_types.F, orbital_pointers.F, orbital_symbols.F,
	  orbital_transformation_matrices.F, qs_environment.F, sto_ng.F:
	  aobasis package

2014-04-15 18:29  oschuett

	* [r13775] input/PACKAGE, pw/PACKAGE: tidy up package manifests

2014-04-15 18:23  oschuett

	* [r13774] ep_methods.F, ep_types.F, f77_int_low_internal.F,
	  f77_interface.F, force_env_methods.F, neb_methods.F, neb_utils.F,
	  pint_methods.F, replica_methods.F, replica_types.F,
	  start/cp2k_runs.F, start/f77_int.h, start/f77_int_low.F,
	  vibrational_analysis.F: Fix compilation

2014-04-15 16:45  sandermatt

	* [r13773] rt_propagation_methods.F, rt_propagation_output.F,
	  rt_propagation_types.F: Bugfix

2014-04-15 16:15  oschuett

	* [r13772] input_cp2k_tmc.F, start/PACKAGE, tmc, tmc/PACKAGE,
	  tmc/input_cp2k_tmc.F, tmc/tmc_analysis.F,
	  tmc/tmc_analysis_types.F, tmc/tmc_calculations.F,
	  tmc/tmc_cancelation.F, tmc/tmc_dot_tree.F, tmc/tmc_file_io.F,
	  tmc/tmc_master.F, tmc/tmc_messages.F, tmc/tmc_move_handle.F,
	  tmc/tmc_move_types.F, tmc/tmc_moves.F, tmc/tmc_setup.F,
	  tmc/tmc_stati.F, tmc/tmc_tree_acceptance.F, tmc/tmc_tree_build.F,
	  tmc/tmc_tree_references.F, tmc/tmc_tree_search.F,
	  tmc/tmc_tree_types.F, tmc/tmc_types.F, tmc/tmc_utils.F,
	  tmc/tmc_worker.F, tmc_analysis.F, tmc_analysis_types.F,
	  tmc_calculations.F, tmc_cancelation.F, tmc_dot_tree.F,
	  tmc_file_io.F, tmc_master.F, tmc_messages.F, tmc_move_handle.F,
	  tmc_move_types.F, tmc_moves.F, tmc_setup.F, tmc_stati.F,
	  tmc_tree_acceptance.F, tmc_tree_build.F, tmc_tree_references.F,
	  tmc_tree_search.F, tmc_tree_types.F, tmc_types.F, tmc_utils.F,
	  tmc_worker.F: Create tmc package

2014-04-15 16:03  oschuett

	* [r13771] cp2k.F, cp2k_runs.F, cp2k_shell.F, f77_int.h,
	  f77_int_low.F, input_cp2k.F, input_cp2k_motion.F, start,
	  start/PACKAGE, start/cp2k.F, start/cp2k_runs.F,
	  start/cp2k_shell.F, start/f77_int.h, start/f77_int_low.F,
	  start/input_cp2k.F, start/input_cp2k_motion.F: Create start
	  package

2014-04-15 14:52  fschiff

	* [r13770] qs_scf_post_dftb.F, qs_scf_post_gpw.F, qs_scf_wfn_mix.F:
	  wfn mix for DFTB/EMD

2014-04-15 14:48  sandermatt

	* [r13769] rt_propagation.F, rt_propagation_output.F,
	  rt_propagation_utils.F, rt_propagator_init.F: emd:printing out
	  sparsity/cleanup

2014-04-14 09:18  fschiff

	* [r13767] rt_propagation_utils.F: reset dftb/EMD calculation of S

2014-04-11 12:43  sandermatt

	* [r13766] rt_propagation.F, rt_propagation_utils.F,
	  rt_propagator_init.F: rtp:initial P no longer fixed sparsity

2014-04-11 05:51  vondele

	* [r13764] cell_types.F: remove useless use

2014-04-10 19:23  vondele

	* [r13763] harris_force.F, pw/pw_spline_utils.F,
	  qs_kpp1_env_methods.F, qs_ks_utils.F, qs_linres_methods.F,
	  qs_vxc.F, xc.F, xc_pot_saop.F, xc_rho_set_types.F: remove
	  unneeded cell dependence

2014-04-10 18:05  vondele

	* [r13761] common/d3_poly.F, common/fermi_utils.F,
	  common/structure_factor_types.F, common/structure_factors.F,
	  common/t_sh_p_s_c.F, d3_poly.F, fermi_utils.F, t_sh_p_s_c.F: move
	  a few specialized modules out of common

2014-04-10 17:48  vondele

	* [r13760] common/cp_linked_list_3d_r.F,
	  common/cp_linked_list__nametype1_.instantiation,
	  pw/cp_linked_list_3d_r.F,
	  pw/cp_linked_list__nametype1_.instantiation: move to proper
	  package

2014-04-10 17:42  vondele

	* [r13759] PACKAGE,
	  common/cp_linked_list__nametype1_.instantiation,
	  common/cp_linked_list_char.F, common/cp_linked_list_int.F,
	  common/cp_linked_list_logical.F, common/cp_linked_list_real.F,
	  common/cp_parser_buffer_types.F,
	  common/cp_parser_ilist_methods.F, common/cp_parser_ilist_types.F,
	  common/cp_parser_inpp_methods.F, common/cp_parser_inpp_types.F,
	  common/cp_parser_methods.F, common/cp_parser_status_types.F,
	  common/cp_parser_types.F, cp_linked_list_val.F, input,
	  input/PACKAGE, input/cp_linked_list__nametype1_.instantiation,
	  input/cp_linked_list_char.F, input/cp_linked_list_int.F,
	  input/cp_linked_list_logical.F, input/cp_linked_list_real.F,
	  input/cp_linked_list_val.F, input/cp_parser_buffer_types.F,
	  input/cp_parser_ilist_methods.F, input/cp_parser_ilist_types.F,
	  input/cp_parser_inpp_methods.F, input/cp_parser_inpp_types.F,
	  input/cp_parser_methods.F, input/cp_parser_status_types.F,
	  input/cp_parser_types.F, input/input_enumeration_types.F,
	  input/input_keyword_types.F, input/input_parsing.F,
	  input/input_section_types.F, input/input_val_types.F,
	  input_enumeration_types.F, input_keyword_types.F,
	  input_parsing.F, input_section_types.F, input_val_types.F: create
	  input package

2014-04-10 16:53  vondele

	* [r13758] PACKAGE, common/PACKAGE,
	  common/cp_linked_list__nametype1_.instantiation,
	  common/cp_linked_list_pw.F, common/cp_linked_list_rs.F,
	  common/cube_utils.F, common/dg_rho0_types.F, common/dg_types.F,
	  common/dgs.F, common/fft_tools.F, common/lgrid_types.F,
	  common/mt_util.F, common/ps_wavelet_base.F,
	  common/ps_wavelet_fft3d.F, common/ps_wavelet_kernel.F,
	  common/ps_wavelet_methods.F,
	  common/ps_wavelet_scaling_function.F, common/ps_wavelet_types.F,
	  common/ps_wavelet_util.F, common/pw_grid_info.F,
	  common/pw_grid_types.F, common/pw_grids.F, common/pw_methods.F,
	  common/pw_methods_cuda.F, common/pw_poisson_methods.F,
	  common/pw_poisson_types.F, common/pw_pool_types.F,
	  common/pw_spline_utils.F, common/pw_types.F,
	  common/realspace_grid_cube.F, common/realspace_grid_types.F, pw,
	  pw/PACKAGE, pw/cp_linked_list__nametype1_.instantiation,
	  pw/cp_linked_list_pw.F, pw/cp_linked_list_rs.F, pw/cube_utils.F,
	  pw/dg_rho0_types.F, pw/dg_types.F, pw/dgs.F, pw/fft_tools.F,
	  pw/lgrid_types.F, pw/mt_util.F, pw/ps_wavelet_base.F,
	  pw/ps_wavelet_fft3d.F, pw/ps_wavelet_kernel.F,
	  pw/ps_wavelet_methods.F, pw/ps_wavelet_scaling_function.F,
	  pw/ps_wavelet_types.F, pw/ps_wavelet_util.F, pw/pw_grid_info.F,
	  pw/pw_grid_types.F, pw/pw_grids.F, pw/pw_methods.F,
	  pw/pw_methods_cuda.F, pw/pw_poisson_methods.F,
	  pw/pw_poisson_types.F, pw/pw_pool_types.F, pw/pw_spline_utils.F,
	  pw/pw_types.F, pw/realspace_grid_cube.F,
	  pw/realspace_grid_types.F: create a pw package

2014-04-10 12:07  vondele

	* [r13756] mp2_ri_grad.F: buglet for zero-sized
	  nrow_local/ncol_local but not local_data.

2014-04-10 11:43  oschuett

	* [r13753] rt_propagation_types.F, rt_propagation_utils.F: RTP:
	  Store overlap derivatives in between iterations (Samuel
	  Andermatt)

2014-04-10 11:07  oschuett

	* [r13751] input_cp2k_dft.F, input_cp2k_md.F, input_cp2k_motion.F,
	  input_cp2k_motion_print.F, input_cp2k_neb.F, md_energies.F,
	  neb_io.F, simpar_methods.F: move parts of input_cp2k_motion.F
	  input separate files

2014-04-10 09:09  oschuett

	* [r13750] qs_environment_types.F: prettify

2014-04-10 09:06  oschuett

	* [r13749] qs_dispersion_types.F: prettify

2014-04-10 08:40  jhutter

	* [r13748] qs_vxc.F: Correctly initiallize optional variable for
	  all possible cases.

2014-04-10 06:13  agloess

	* [r13747] common/fft_tools.F: Correct shape of fft_scratch's in
	  PW_CUDA case.

2014-04-09 19:07  vondele

	* [r13745] cp2k_info.F, cp2k_runs.F, input_keyword_types.F,
	  input_section_types.F: reorder

2014-04-09 16:21  jhutter

	* [r13742] qs_dispersion_types.F, qs_environment_types.F:
	  Refactoring: dispersion environment

2014-04-09 14:37  jhutter

	* [r13741] qs_dispersion_utils.F: Forgotten file to last commit

2014-04-09 14:30  jhutter

	* [r13740] harris_functional.F, qs_dispersion_nonloc.F,
	  qs_dispersion_pairpot.F, qs_dispersion_types.F,
	  qs_energy_utils.F, qs_environment.F, qs_ks_methods.F,
	  qs_linres_epr_nablavks.F, qs_vxc.F: Refactoring: Dispersion
	  energy, remove/expose hidden dependencies

2014-04-08 17:51  agloess

	* [r13739] common/fft_tools.F, cuda/pw_cuda_z.cu: BugFix for
	  zero-sized FFTs in PW_CUDA case.

2014-04-08 17:49  agloess

	* [r13738] common/pw_grids.F: Removed warning concerning untested
	  code.

2014-04-08 11:09  jhutter

	* [r13737] input_constants.F, input_cp2k_xc.F, xc_b97.F: New
	  functional wB97X-V (Mardirossian and Head-Gordon, PCCP DOI:
	  10.1039/c3cp54374a) NOT TESTED

2014-04-07 12:11  fschiff

	* [r13736] cp_control_types.F, cp_control_utils.F,
	  input_constants.F, input_cp2k_dft.F, rt_matrix_exp_dbcsr.F,
	  rt_propagation.F, rt_propagation_utils.F, rt_propagator_init.F:
	  density restart from scf_wfn/clean up (Samuel Andermatt)

2014-04-07 10:42  dorotheagolze

	* [r13735] input_cp2k_qmmm.F: polish documentation for multipole
	  section

2014-04-07 07:06  dorotheagolze

	* [r13734] cp_ddapc.F, cp_ddapc_types.F, cp_ddapc_util.F,
	  input_constants.F, input_cp2k_qmmm.F, qmmm_main.F, qmmm_types.F,
	  qs_environment.F, qs_ks_methods.F: enable switch-off of multipole
	  section for periodic QMMM

2014-04-04 16:29  vondele

	* [r13733] input_constants.F, input_cp2k_mp2.F, mp2_setup.F,
	  mp2_types.F, rpa_ri_gpw.F: add a choice between pdgemm and pdsyrk
	  for rpa

2014-04-04 12:05  jhutter

	* [r13732] mp2_ri_gpw.F, mp2_ri_grad.F, pw_env_methods.F,
	  pw_env_types.F, qs_collocate_density.F, qs_external_density.F,
	  qs_integrate_potential.F, qs_integrate_potential_low.F,
	  qs_integrate_potential_product.F,
	  qs_integrate_potential_single.F, qs_linres_current.F,
	  rs_pw_interface.F: Some cleaning and reorganization of the
	  integrate potential routines.
	  Expose some dependencies, change priority of optional arguments.

2014-04-03 09:33  oschuett

	* [r13729] dbcsr/cuda/libcusmm/generate.py,
	  dbcsr/cuda/libcusmm/parameters.txt: Libcusmm: Add 78x78x78 kernel

2014-04-02 12:45  ibethune

	* [r13728] cell_types.F: Remove extraneous USE which leaked
	  duplicate name
	  (default_string_length) from dbcsr_kinds (Fiona Read)

2014-04-02 12:29  ibethune

	* [r13727] qs_integrate_potential.F: Nullify an uninitialised
	  pointer (Fiona Reid)

2014-03-31 15:14  fschiff

	* [r13726] cp_dbcsr_operations.F, rt_make_propagators.F,
	  rt_matrix_exp_dbcsr.F, rt_propagation_methods.F,
	  rt_propagation_utils.F, rt_propagator_init.F: emd works now with
	  bch (Samuel Andermatt)

2014-03-27 12:51  oschuett

	* [r13725] atprop_types.F: Remove unnecessary dependency on
	  f77_int.h

2014-03-27 12:41  oschuett

	* [r13724] PACKAGE, common/cp_cfm_basic_linalg.F,
	  common/cp_cfm_diag.F, common/cp_cfm_types.F,
	  common/cp_fm_basic_linalg.F, common/cp_fm_cholesky.F,
	  common/cp_fm_diag.F, common/cp_fm_pool_types.F,
	  common/cp_fm_struct.F, common/cp_fm_types.F, common/cp_fm_vect.F,
	  common/cp_linked_list__nametype1_.instantiation,
	  common/cp_linked_list_fm.F, fm, fm/PACKAGE,
	  fm/cp_cfm_basic_linalg.F, fm/cp_cfm_diag.F, fm/cp_cfm_types.F,
	  fm/cp_fm_basic_linalg.F, fm/cp_fm_cholesky.F, fm/cp_fm_diag.F,
	  fm/cp_fm_pool_types.F, fm/cp_fm_struct.F, fm/cp_fm_types.F,
	  fm/cp_fm_vect.F, fm/cp_linked_list__nametype1_.instantiation,
	  fm/cp_linked_list_fm.F: Create fm package

2014-03-27 12:22  oschuett

	* [r13723] _lib__array__nametype1__sort.instantiation,
	  _lib__array__nametype1__sort.template,
	  common/cp_array__nametype1__sort.instantiation,
	  common/cp_array__nametype1__sort.template,
	  common/cp_array_i4_sort.F, common/cp_array_i8_sort.F,
	  common/cp_array_i_sort.F, common/cp_array_r_sort.F,
	  dbcsr/dbcsr_array__nametype1__sort.instantiation,
	  dbcsr/dbcsr_array_i4_sort.F, dbcsr/dbcsr_array_i8_sort.F: Split
	  _lib__array__nametype1__sort.instantiation into two files

2014-03-27 12:13  oschuett

	* [r13722] common/list__valuetype_.instantiation,
	  common/list__valuetype_.template, list__valuetype_.instantiation,
	  list__valuetype_.template: Move list__valuetype_ into common
	  directory

2014-03-27 12:10  oschuett

	* [r13721] common/dict__keytype___valuetype_.instantiation,
	  common/dict__keytype___valuetype_.template,
	  dict__keytype___valuetype_.instantiation,
	  dict__keytype___valuetype_.template: Move
	  dict__keytype___valuetype_ into common directory

2014-03-27 12:07  oschuett

	* [r13720] common/cp_array__nametype1__utils.instantiation,
	  common/cp_array__nametype1__utils.template,
	  common/cp_array_r_utils.F, common/cp_linked_list_3d_r.F,
	  common/cp_linked_list__nametype1_.instantiation,
	  common/cp_linked_list__nametype1_.template,
	  common/cp_linked_list_char.F, common/cp_linked_list_fm.F,
	  common/cp_linked_list_int.F, common/cp_linked_list_logical.F,
	  common/cp_linked_list_pw.F, common/cp_linked_list_real.F,
	  common/cp_linked_list_rs.F,
	  cp_array__nametype1__utils.instantiation,
	  cp_array__nametype1__utils.template,
	  cp_linked_list__nametype1_.instantiation,
	  cp_linked_list__nametype1_.template, cp_linked_list_val.F,
	  cp_linked_list_xc_deriv.F: Fix
	  cp_array__nametype1__utils.template and
	  cp_linked_list__nametype1_.template

2014-03-27 11:54  oschuett

	* [r13718] common/cp_fm_pool_types.F,
	  cp__el_name__pool_types.instantiation,
	  cp__el_name__pool_types.template: Remove
	  cp__el_name__pool_types.template, had only one instance

2014-03-27 10:46  oschuett

	* [r13717] cpot_types.F, force_env_methods.F, force_env_types.F:
	  Remove unused cpot_types.F, cpot_create() never called

2014-03-27 10:04  oschuett

	* [r13716] cell_opt_utils.F, cell_types.F, cp2k.F, cp2k_runs.F,
	  cp2k_shell.F, environment.F, ep_methods.F, f77_int_low.F,
	  f77_interface.F, glbopt_worker.F, input_cp2k.F,
	  input_cp2k_check.F, input_cp2k_global.F, input_cp2k_read.F,
	  mc_control.F, mc_ensembles.F, mc_ge_moves.F, mc_run.F,
	  optimize_basis.F, optimize_input.F, swarm.F, swarm_worker.F,
	  tmc_setup.F: separate declaration and parsing of input

2014-03-26 15:21  oschuett

	* [r13715] dbcsr/cuda/libcusmm/collect.py,
	  dbcsr/cuda/libcusmm/generate.py,
	  dbcsr/cuda/libcusmm/kernels/cusmm_common.h,
	  dbcsr/cuda/libcusmm/kernels/cusmm_dnt_largeDB.h,
	  dbcsr/cuda/libcusmm/kernels/cusmm_dnt_largeDB.py,
	  dbcsr/cuda/libcusmm/kernels/cusmm_dnt_medium.h,
	  dbcsr/cuda/libcusmm/kernels/cusmm_dnt_medium.py,
	  dbcsr/cuda/libcusmm/kernels/cusmm_dnt_small.h,
	  dbcsr/cuda/libcusmm/kernels/cusmm_dnt_small.py,
	  dbcsr/cuda/libcusmm/kernels/cusmm_dnt_tiny.h,
	  dbcsr/cuda/libcusmm/kernels/cusmm_dnt_tiny.py,
	  dbcsr/cuda/libcusmm/libcusmm.h,
	  dbcsr/cuda/libcusmm/libcusmm_benchmark.cu,
	  dbcsr/cuda/libcusmm/libcusmm_benchmark.h,
	  dbcsr/cuda/libcusmm/libcusmm_selftest.cu,
	  dbcsr/cuda/libcusmm/parameters.txt,
	  dbcsr/cuda/libcusmm/submit.py, dbcsr/cuda/libcusmm/tune.py:
	  Libcusmm: auto-tuning framework, new parameters, refactored
	  largeDB kernel

2014-03-26 12:14  oschuett

	* [r13713] dbcsr/dbcsr_performance_driver.F: typo

2014-03-25 16:40  oschuett

	* [r13711] qs_mo_methods.F: Fix: Output orbital energies also if OT
	  is not used

2014-03-24 15:59  fschiff

	* [r13709] rt_make_propagators.F, rt_matrix_exp.F,
	  rt_matrix_exp_dbcsr.F, rt_propagation.F,
	  rt_propagation_methods.F, rt_propagation_types.F,
	  rt_propagation_utils.F: exp based density propagation/clean up
	  (Samuel Andermatt)

2014-03-23 15:52  vondele

	* [r13707] rpa_ri_gpw.F: add some OMP and a hack to reduce mem
	  usage

2014-03-23 08:29  vondele

	* [r13706] rpa_ri_gpw.F: one more timeset

2014-03-23 08:11  vondele

	* [r13705] qs_force.F, rt_matrix_exp_dbcsr.F,
	  rt_propagation_types.F, rtp_admm_methods.F: prettify

2014-03-21 09:38  fschiff

	* [r13704] qs_force.F, rt_propagation.F, rt_propagation_types.F,
	  rtp_admm_methods.F: EMD ADMM/purification none possible now

2014-03-20 15:49  fschiff

	* [r13703] rt_matrix_exp_dbcsr.F: fix replace all complex by cmplx

2014-03-20 15:01  fschiff

	* [r13702] rt_matrix_exp_dbcsr.F: another bug fix (not triggered by
	  gfortran)

2014-03-20 14:38  fschiff

	* [r13701] rt_matrix_exp_dbcsr.F: bug fix

2014-03-20 14:09  fschiff

	* [r13700] cp_control_types.F, cp_control_utils.F,
	  input_constants.F, input_cp2k_dft.F, integrator.F,
	  rt_delta_pulse.F, rt_make_propagators.F, rt_matrix_exp_dbcsr.F,
	  rt_propagation.F, rt_propagation_methods.F,
	  rt_propagation_output.F, rt_propagation_types.F,
	  rt_propagation_utils.F, rt_propagator_init.F: initial
	  implementation of desity based RTP/ linear scaling RTP (Samuel
	  Andermatt)

2014-03-17 10:08  vondele

	* [r13699] cp_dbcsr_interface.F, dbcsr/dbcsr_block_access.F,
	  mp2_gpw.F: new cp_dbcsr_reserve_all_blocks aux function to create
	  a dbcsr matrix will all blocks present, use in mp2_gpw.

2014-03-14 16:40  vondele

	* [r13695] cp_dbcsr_interface.F, dbcsr/dbcsr_performance_driver.F,
	  dbcsr/dbcsr_test_driver.F, metadyn_tools/graph_methods.F,
	  mp2_laplace.F, rpa_ri_gpw.F: prettify

2014-03-14 09:28  oschuett

	* [r13688] OBJECTDEFS, PACKAGE, arch/OBJECTDEFS, arch/PACKAGE,
	  common/OBJECTDEFS, common/PACKAGE, cuda/NVOBJECTDEFS,
	  cuda/PACKAGE, dbcsr/OBJECTDEFS, dbcsr/PACKAGE,
	  dbcsr/cuda/PACKAGE, dbcsr/cuda/libcusmm/PACKAGE,
	  dbcsr/cuda/libcusmm/kernels/PACKAGE, fft/OBJECTDEFS, fft/PACKAGE,
	  grid/OBJECTDEFS, grid/PACKAGE, machine/LIBMA_OBJECTDEFS,
	  machine/PACKAGE, metadyn_tools/OBJECTDEFS, metadyn_tools/PACKAGE:
	  New Makefile (needed for create_dbcsr_tarball.sh)

2014-03-13 11:06  delben

	* [r13686] mp2_laplace.F, rpa_ri_gpw.F: Symmetric matrix-matrix
	  multiplication in RPA and Laplace-MP2

2014-03-13 09:20  agloess

	* [r13685] tmc_tree_types.F: Remove trailing spaces - avoid make
	  warning

2014-03-12 16:16  oschuett

	* [r13683] OBJECTDEFS, _lib__array__nametype1__sort.instantiation,
	  _lib__array__nametype1__sort.template, common/OBJECTDEFS,
	  common/cp_dbcsr_cholesky.F, common/cp_dbcsr_diag.F,
	  common/cp_dbcsr_interface.F,
	  common/cp_dbcsr_interface__nametype1_.instantiation,
	  common/cp_dbcsr_interface__nametype1_.template,
	  common/cp_dbcsr_interface_c.f90, common/cp_dbcsr_interface_d.f90,
	  common/cp_dbcsr_interface_s.f90, common/cp_dbcsr_interface_z.f90,
	  common/cp_dbcsr_methods.F, common/cp_dbcsr_operations.F,
	  common/cp_dbcsr_types.F, common/cp_dbcsr_util.F,
	  common/cuda_device.F, common/dbcsr_tests.F, cp_dbcsr_cholesky.F,
	  cp_dbcsr_diag.F, cp_dbcsr_interface.F,
	  cp_dbcsr_interface__nametype1_.instantiation,
	  cp_dbcsr_interface__nametype1_.template,
	  cp_dbcsr_interface_c.f90, cp_dbcsr_interface_d.f90,
	  cp_dbcsr_interface_s.f90, cp_dbcsr_interface_z.f90,
	  cp_dbcsr_methods.F, cp_dbcsr_operations.F, cp_dbcsr_types.F,
	  cp_dbcsr_util.F, cuda_device.F, dbcsr/dbcsr_array_i4_sort.F,
	  dbcsr/dbcsr_array_i8_sort.F, dbcsr_tests.F: move some files back
	  into src directory

2014-03-12 15:38  agloess

	* [r13681] common/cp_dbcsr_interface.F,
	  common/cp_dbcsr_interface__nametype1_.instantiation,
	  common/cp_dbcsr_interface__nametype1_.template,
	  common/cp_dbcsr_interface_c.f90, common/cp_dbcsr_interface_d.f90,
	  common/cp_dbcsr_interface_s.f90, common/cp_dbcsr_interface_z.f90:
	  Add automatic code generation for kind specific routines.

2014-03-12 13:14  oschuett

	* [r13680] _el_typename__list_types.template,
	  _lib__array__nametype1__sort.template, admm_methods.F,
	  admm_types.F, admm_utils.F, ai_angmom.F, ai_coulomb.F,
	  ai_coulomb_test.F, ai_derivatives.F, ai_elec_field.F,
	  ai_eri_debug.F, ai_fermi_contact.F, ai_geminals.F,
	  ai_geminals_debug.F, ai_geminals_utils.F, ai_kinetic.F,
	  ai_moments.F, ai_onecenter.F, ai_oneelectron.F, ai_os_rr.F,
	  ai_overlap3.F, ai_overlap3_debug.F, ai_overlap_debug.F,
	  ai_overlap_new.F, ai_overlap_ppl.F, ai_spin_orbit.F, ai_verfc.F,
	  al_system_dynamics.F, al_system_init.F, al_system_mapping.F,
	  al_system_types.F, almo_scf.F, almo_scf_aux2_methods.F,
	  almo_scf_aux2_types.F, almo_scf_aux_types.F, almo_scf_methods.F,
	  almo_scf_special.F, almo_scf_types.F, atom.F, atom_basis.F,
	  atom_electronic_structure.F, atom_energy.F, atom_fit.F,
	  atom_kind_orbitals.F, atom_operators.F, atom_optimization.F,
	  atom_output.F, atom_pseudo.F, atom_types.F, atom_utils.F,
	  atom_xc.F, atomic_charges.F, atomic_kind_list_types.F,
	  atomic_kind_types.F, atoms_input.F, atprop_types.F,
	  averages_types.F, barostat_types.F, barostat_utils.F,
	  basis_set_types.F, beta_gamma_psi.F, bfgs_optimizer.F,
	  block_p_types.F, bsse.F, cell_opt.F, cell_opt_types.F,
	  cell_opt_utils.F, cell_types.F, cg_optimizer.F, cg_test.F,
	  cg_utils.F, colvar_methods.F, colvar_types.F, colvar_utils.F,
	  common/bessel_lib.F, common/bibliography.F,
	  common/cp_array_i4_sort.F, common/cp_array_i8_sort.F,
	  common/cp_array_i_sort.F, common/cp_array_i_utils.F,
	  common/cp_array_logical_utils.F, common/cp_array_r_sort.F,
	  common/cp_array_r_utils.F, common/cp_array_utils.F,
	  common/cp_blacs_calls.F, common/cp_blacs_env.F,
	  common/cp_cfm_basic_linalg.F, common/cp_cfm_diag.F,
	  common/cp_cfm_types.F, common/cp_common_uses.f90,
	  common/cp_dbcsr_cholesky.F, common/cp_dbcsr_diag.F,
	  common/cp_dbcsr_interface.F, common/cp_dbcsr_methods.F,
	  common/cp_dbcsr_operations.F, common/cp_dbcsr_types.F,
	  common/cp_dbcsr_util.F, common/cp_fm_basic_linalg.F,
	  common/cp_fm_cholesky.F, common/cp_fm_diag.F,
	  common/cp_fm_pool_types.F, common/cp_fm_struct.F,
	  common/cp_fm_types.F, common/cp_fm_vect.F,
	  common/cp_linked_list_3d_r.F, common/cp_linked_list_char.F,
	  common/cp_linked_list_fm.F, common/cp_linked_list_int.F,
	  common/cp_linked_list_logical.F, common/cp_linked_list_pw.F,
	  common/cp_linked_list_real.F, common/cp_linked_list_rs.F,
	  common/cp_para_env.F, common/cp_parser_buffer_types.F,
	  common/cp_parser_ilist_methods.F, common/cp_parser_ilist_types.F,
	  common/cp_parser_inpp_methods.F, common/cp_parser_inpp_types.F,
	  common/cp_parser_methods.F, common/cp_parser_status_types.F,
	  common/cp_parser_types.F, common/cp_result_methods.F,
	  common/cp_result_types.F, common/cp_units.F, common/cube_utils.F,
	  common/cuda_memory.F, common/d3_poly.F, common/dbcsr_tests.F,
	  common/dg_rho0_types.F, common/dg_types.F, common/dgs.F,
	  common/distribution_1d_types.F, common/distribution_2d_types.F,
	  common/eigenvalueproblems.F, common/erf_fn.F,
	  common/fermi_utils.F, common/fft_tools.F, common/gamma.F,
	  common/lazy.F, common/lebedev.F, common/lgrid_types.F,
	  common/linear_systems.F, common/mathlib.F,
	  common/memory_utilities.F, common/mt_util.F,
	  common/parallel_rng_types.F, common/periodic_table.F,
	  common/powell.F, common/ps_wavelet_base.F,
	  common/ps_wavelet_fft3d.F, common/ps_wavelet_kernel.F,
	  common/ps_wavelet_methods.F,
	  common/ps_wavelet_scaling_function.F, common/ps_wavelet_types.F,
	  common/ps_wavelet_util.F, common/pw_grid_info.F,
	  common/pw_grid_types.F, common/pw_grids.F, common/pw_methods.F,
	  common/pw_methods_cuda.F, common/pw_poisson_methods.F,
	  common/pw_poisson_types.F, common/pw_pool_types.F,
	  common/pw_spline_utils.F, common/pw_types.F,
	  common/realspace_grid_cube.F, common/realspace_grid_types.F,
	  common/reference_manager.F, common/spherical_harmonics.F,
	  common/string_table.F, common/structure_factor_types.F,
	  common/structure_factors.F, constraint.F, constraint_3x3.F,
	  constraint_4x6.F, constraint_clv.F, constraint_fxd.F,
	  constraint_util.F, constraint_vsite.F, core_ae.F, core_ppl.F,
	  core_ppnl.F, cp2k.F, cp2k_debug.F, cp2k_runs.F, cp2k_shell.F,
	  cp__el_name__pool_types.template,
	  cp_array__nametype1__utils.template, cp_common_uses.h,
	  cp_control_types.F, cp_control_utils.F, cp_dbcsr_cp2k_link.F,
	  cp_dbcsr_output.F, cp_ddapc.F, cp_ddapc_forces.F,
	  cp_ddapc_methods.F, cp_ddapc_types.F, cp_ddapc_util.F,
	  cp_external_control.F, cp_lbfgs.F, cp_lbfgs_geo.F,
	  cp_lbfgs_optimizer_gopt.F, cp_linked_list__nametype1_.template,
	  cp_linked_list_val.F, cp_linked_list_xc_deriv.F,
	  cp_output_handling.F, cp_realspace_grid_cube.F,
	  cp_realspace_grid_init.F, cp_spline_utils.F, cp_subsys_methods.F,
	  cp_subsys_types.F, cp_symmetry.F, cpot_types.F,
	  csvr_system_dynamics.F, csvr_system_init.F,
	  csvr_system_mapping.F, csvr_system_types.F, csvr_system_utils.F,
	  damping_dipole_types.F, dft_plus_u.F, dimer_methods.F,
	  dimer_types.F, dimer_utils.F, distribution_methods.F,
	  distribution_optimize.F, dkh_main.F, dm_ls_chebyshev.F,
	  dm_ls_scf.F, dm_ls_scf_curvy.F, dm_ls_scf_methods.F,
	  dm_ls_scf_qs.F, dm_ls_scf_types.F, efield_utils.F,
	  eip_environment.F, eip_environment_types.F, eip_main.F,
	  eip_silicon.F, environment.F, ep_methods.F, ep_qs_methods.F,
	  ep_qs_types.F, ep_types.F, et_coupling.F, et_coupling_types.F,
	  ewald_environment_types.F, ewald_pw_methods.F, ewald_pw_types.F,
	  ewald_spline_util.F, ewalds.F, ewalds_multipole.F,
	  ewalds_multipole_debug.F, ewalds_multipole_debug.h,
	  exclusion_types.F, extended_system_dynamics.F,
	  extended_system_init.F, extended_system_mapping.F,
	  extended_system_types.F, external_potential_methods.F,
	  external_potential_types.F, f77_interface.F, farming_methods.F,
	  farming_types.F, fist_energy_types.F, fist_environment.F,
	  fist_environment_types.F, fist_force.F, fist_intra_force.F,
	  fist_main.F, fist_neighbor_list_control.F,
	  fist_neighbor_list_types.F, fist_neighbor_lists.F,
	  fist_nonbond_env_types.F, fist_nonbond_force.F, fist_pol_scf.F,
	  force_env_methods.F, force_env_types.F, force_env_utils.F,
	  force_field_types.F, force_fields.F, force_fields_all.F,
	  force_fields_ext.F, force_fields_input.F, force_fields_util.F,
	  fp_methods.F, fp_types.F, free_energy_methods.F,
	  free_energy_types.F, ga_environment_types.F, gauss_colloc.F,
	  gaussian_gridlevels.F, geo_opt.F, glbopt_callback.F,
	  glbopt_history.F, glbopt_input.F, glbopt_master.F,
	  glbopt_mincrawl.F, glbopt_minhop.F, glbopt_types.F,
	  glbopt_worker.F, gle_system_dynamics.F, gle_system_types.F,
	  global_types.F, gopt_f77_methods.F, gopt_f77_methods.h,
	  gopt_f_methods.F, gopt_f_types.F, gopt_param_types.F, graphcon.F,
	  harris_energy_types.F, harris_env_types.F, harris_force.F,
	  harris_force_types.F, harris_functional.F,
	  hartree_local_methods.F, hartree_local_types.F, header.F,
	  helium_common.F, helium_interactions.F, helium_io.F,
	  helium_methods.F, helium_sampling.F, helium_types.F,
	  hfx_admm_utils.F, hfx_communication.F,
	  hfx_compression_core_methods.F, hfx_compression_methods.F,
	  hfx_contract_block.F, hfx_contraction_methods.F,
	  hfx_derivatives.F, hfx_energy_potential.F, hfx_helpers.F,
	  hfx_libint_interface.F, hfx_libint_wrapper.F,
	  hfx_load_balance_methods.F, hfx_pair_list_methods.F,
	  hfx_ri_gemopt.F, hfx_ri_methods.F, hfx_screening_methods.F,
	  hfx_types.F, input_cp2k.F, input_cp2k_almo.F, input_cp2k_atom.F,
	  input_cp2k_atprop.F, input_cp2k_barostats.F,
	  input_cp2k_binary_restarts.F, input_cp2k_check.F,
	  input_cp2k_colvar.F, input_cp2k_constraints.F, input_cp2k_dft.F,
	  input_cp2k_distribution.F, input_cp2k_eip.F,
	  input_cp2k_force_eval.F, input_cp2k_free_energy.F,
	  input_cp2k_hfx.F, input_cp2k_ls.F, input_cp2k_mixed.F,
	  input_cp2k_mm.F, input_cp2k_motion.F, input_cp2k_mp2.F,
	  input_cp2k_poisson.F, input_cp2k_properties_dft.F,
	  input_cp2k_qmmm.F, input_cp2k_resp.F, input_cp2k_restarts.F,
	  input_cp2k_rsgrid.F, input_cp2k_subsys.F,
	  input_cp2k_thermostats.F, input_cp2k_tmc.F, input_cp2k_vib.F,
	  input_cp2k_xc.F, input_enumeration_types.F,
	  input_keyword_types.F, input_optimize_basis.F,
	  input_optimize_input.F, input_parsing.F, input_section_types.F,
	  input_val_types.F, integrator.F, integrator_utils.F,
	  ipi_driver.F, iterate_matrix.F, k290.F, kg_correction.F,
	  kg_environment.F, kg_environment_types.F, kg_tnadd_mat.F,
	  kg_vertex_coloring_methods.F, library_tests.F,
	  lri_environment_methods.F, lri_environment_types.F,
	  lri_ks_methods.F, manybody_eam.F, manybody_potential.F,
	  manybody_siepmann.F, manybody_tersoff.F, mc_control.F,
	  mc_coordinates.F, mc_ensembles.F, mc_environment_types.F,
	  mc_ge_moves.F, mc_misc.F, mc_move_control.F, mc_moves.F,
	  mc_run.F, mc_types.F, md_conserved_quantities.F, md_ener_types.F,
	  md_energies.F, md_environment_types.F, md_run.F, md_util.F,
	  md_vel_utils.F, mdctrl_methods.F, mdctrl_types.F, metadynamics.F,
	  metadynamics_types.F, metadynamics_utils.F, minimax.F,
	  mixed_energy_types.F, mixed_environment.F,
	  mixed_environment_types.F, mixed_environment_utils.F,
	  mixed_main.F, mm_collocate_potential.F, mm_mapping_library.F,
	  mode_selective.F, mol_force.F, mol_kind_new_list_types.F,
	  mol_new_list_types.F, molden_utils.F, molecular_states.F,
	  molecule_kind_types.F, molecule_types_new.F, molsym.F,
	  moments_utils.F, motion_utils.F, mp2.F, mp2_cphf.F,
	  mp2_direct_method.F, mp2_gpw.F, mp2_laplace.F,
	  mp2_optimize_ri_basis.F, mp2_ri_gpw.F, mp2_ri_grad.F,
	  mp2_ri_grad_util.F, mp2_ri_libint.F, mp2_setup.F, mp2_types.F,
	  mulliken.F, multipole_types.F, neb_io.F, neb_md_utils.F,
	  neb_methods.F, neb_opt_utils.F, neb_types.F, neb_utils.F,
	  optbas_fenv_manipulation.F, optbas_opt_utils.F, optimize_basis.F,
	  optimize_basis_types.F, optimize_basis_utils.F, optimize_input.F,
	  orbital_pointers.F, orbital_symbols.F,
	  orbital_transformation_matrices.F, pair_potential.F,
	  pair_potential_coulomb.F, pair_potential_types.F,
	  pair_potential_util.F, particle_list_types.F, particle_types.F,
	  paw_proj_set_types.F, pint_gle.F, pint_io.F, pint_methods.F,
	  pint_normalmode.F, pint_public.F, pint_staging.F,
	  pint_transformations.F, pint_types.F, pme.F, pme_tools.F,
	  population_analyses.F, preconditioner.F, preconditioner_types.F,
	  pw_env_methods.F, pw_env_types.F, pw_poisson_read_input.F,
	  qmmm_elpot.F, qmmm_ff_fist.F, qmmm_force_mixing.F,
	  qmmm_gaussian_data.F, qmmm_gaussian_init.F,
	  qmmm_gaussian_input.F, qmmm_gaussian_types.F, qmmm_gpw_energy.F,
	  qmmm_gpw_forces.F, qmmm_image_charge.F, qmmm_init.F,
	  qmmm_links_methods.F, qmmm_main.F, qmmm_per_elpot.F,
	  qmmm_pw_grid.F, qmmm_se_energy.F, qmmm_se_forces.F,
	  qmmm_topology_util.F, qmmm_types.F, qmmm_util.F,
	  qs_block_davidson_types.F, qs_charges_types.F,
	  qs_collocate_density.F, qs_conductivity.F, qs_core_energies.F,
	  qs_core_hamiltonian.F, qs_density_mixing_types.F,
	  qs_dftb_coulomb.F, qs_dftb_dispersion.F, qs_dftb_matrices.F,
	  qs_dftb_parameters.F, qs_dftb_types.F, qs_dftb_utils.F,
	  qs_diis.F, qs_diis_types.F, qs_dispersion_nonloc.F,
	  qs_dispersion_pairpot.F, qs_dispersion_types.F,
	  qs_efield_berry.F, qs_elec_field.F, qs_electric_field_gradient.F,
	  qs_energy.F, qs_energy_types.F, qs_energy_utils.F,
	  qs_environment.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_epr_hyp.F, qs_external_density.F,
	  qs_external_potential.F, qs_fermi_contact.F, qs_force.F,
	  qs_force_types.F, qs_gapw_densities.F, qs_geminals.F,
	  qs_grid_atom.F, qs_gspace_mixing.F, qs_harmonics_atom.F,
	  qs_initial_guess.F, qs_integrate_potential.F,
	  qs_integrate_potential_low.F, qs_interactions.F, qs_kinetic.F,
	  qs_kpp1_env_methods.F, qs_kpp1_env_types.F,
	  qs_ks_apply_restraints.F, qs_ks_atom.F, qs_ks_methods.F,
	  qs_ks_qmmm_methods.F, qs_ks_qmmm_types.F, qs_ks_types.F,
	  qs_ks_utils.F, qs_linres_atom_current.F, qs_linres_current.F,
	  qs_linres_current_utils.F, qs_linres_epr_nablavks.F,
	  qs_linres_epr_ownutils.F, qs_linres_epr_utils.F,
	  qs_linres_issc_utils.F, qs_linres_methods.F, qs_linres_module.F,
	  qs_linres_nmr_epr_common_utils.F, qs_linres_nmr_shift.F,
	  qs_linres_nmr_utils.F, qs_linres_op.F, qs_linres_polar_utils.F,
	  qs_linres_types.F, qs_loc_methods.F, qs_loc_molecules.F,
	  qs_loc_types.F, qs_loc_utils.F, qs_local_rho_types.F,
	  qs_localization_methods.F, qs_main.F, qs_matrix_pools.F,
	  qs_mo_methods.F, qs_mo_types.F, qs_modify_pab_block.F,
	  qs_moments.F, qs_neighbor_list_types.F, qs_neighbor_lists.F,
	  qs_oce_methods.F, qs_oce_types.F, qs_operators_ao.F, qs_ot.F,
	  qs_ot_eigensolver.F, qs_ot_minimizer.F, qs_ot_scf.F,
	  qs_ot_types.F, qs_outer_scf.F, qs_overlap.F, qs_p_env_methods.F,
	  qs_p_env_types.F, qs_p_sparse_psi.F, qs_pdos.F,
	  qs_period_efield_types.F, qs_resp.F, qs_rho0_ggrid.F,
	  qs_rho0_methods.F, qs_rho0_types.F, qs_rho_atom_methods.F,
	  qs_rho_atom_types.F, qs_rho_methods.F, qs_rho_types.F, qs_scf.F,
	  qs_scf_block_davidson.F, qs_scf_diagonalization.F,
	  qs_scf_initialization.F, qs_scf_lanczos.F, qs_scf_loop_utils.F,
	  qs_scf_methods.F, qs_scf_output.F, qs_scf_post_dftb.F,
	  qs_scf_post_gpw.F, qs_scf_post_scptb.F, qs_scf_post_se.F,
	  qs_scf_types.F, qs_spin_orbit.F, qs_tddfpt_eigensolver.F,
	  qs_tddfpt_module.F, qs_tddfpt_types.F, qs_tddfpt_utils.F,
	  qs_util.F, qs_vxc.F, qs_vxc_atom.F, qs_wf_history_methods.F,
	  qs_wf_history_types.F, reftraj_types.F, reftraj_util.F,
	  rel_control_types.F, replica_methods.F, replica_types.F,
	  restraint.F, ri_environment_types.F, rmsd.F, rpa_communication.F,
	  rpa_ri_gpw.F, rt_delta_pulse.F, rt_hfx_utils.F,
	  rt_make_propagators.F, rt_matrix_exp.F, rt_propagation.F,
	  rt_propagation_methods.F, rt_propagation_output.F,
	  rt_propagation_types.F, rt_propagation_utils.F,
	  rt_propagator_init.F, rtp_admm_methods.F, s_square_methods.F,
	  sap_kind_types.F, scf_control_types.F, scp_coeff_types.F,
	  scp_delta_fock_matrix.F, scp_diis_utils.F, scp_dispersion.F,
	  scp_energy_types.F, scp_environment.F, scp_environment_types.F,
	  scp_fock_matrix_integrals.F, scp_force_types.F, scp_nddo_utils.F,
	  scptb_core_interactions.F, scptb_core_matrix.F,
	  scptb_ks_matrix.F, scptb_parameters.F, scptb_types.F,
	  scptb_utils.F, se_core_core.F, se_core_matrix.F,
	  se_fock_matrix_control.F, se_fock_matrix_coulomb_ga.F,
	  se_fock_matrix_coulomb_mpi.F, se_fock_matrix_dbg.F,
	  se_fock_matrix_exchange.F, se_fock_matrix_ga.F,
	  se_fock_matrix_integrals.F, se_fock_matrix_mpi.F, se_ga_tools.F,
	  semi_empirical_expns3_methods.F, semi_empirical_expns3_types.F,
	  semi_empirical_int3_utils.F, semi_empirical_int_ana.F,
	  semi_empirical_int_arrays.F, semi_empirical_int_debug.F,
	  semi_empirical_int_debug.h, semi_empirical_int_gks.F,
	  semi_empirical_int_num.F, semi_empirical_int_utils.F,
	  semi_empirical_integrals.F, semi_empirical_mpole_methods.F,
	  semi_empirical_mpole_types.F, semi_empirical_par_utils.F,
	  semi_empirical_parameters.F, semi_empirical_store_int_types.F,
	  semi_empirical_types.F, semi_empirical_utils.F, shell_opt.F,
	  shell_potential_types.F, simpar_methods.F, simpar_types.F,
	  soft_basis_set.F, splines_methods.F, splines_types.F, spme.F,
	  statistical_methods.F, stm_images.F, sto_ng.F, subcell_types.F,
	  surface_dipole.F, swarm.F, swarm_input.F, swarm_master.F,
	  swarm_message.F, swarm_mpi.F, swarm_worker.F, tamc_run.F,
	  taper_types.F, task_list_methods.F, task_list_types.F,
	  thermal_region_types.F, thermal_region_utils.F,
	  thermostat_mapping.F, thermostat_methods.F, thermostat_types.F,
	  thermostat_utils.F, tmc_analysis.F, tmc_analysis_types.F,
	  tmc_calculations.F, tmc_cancelation.F, tmc_dot_tree.F,
	  tmc_file_io.F, tmc_master.F, tmc_messages.F, tmc_move_handle.F,
	  tmc_move_types.F, tmc_moves.F, tmc_setup.F, tmc_stati.F,
	  tmc_tree_acceptance.F, tmc_tree_build.F, tmc_tree_references.F,
	  tmc_tree_search.F, tmc_tree_types.F, tmc_types.F, tmc_utils.F,
	  tmc_worker.F, topology.F, topology_amber.F, topology_cif.F,
	  topology_connectivity_util.F, topology_constraint_util.F,
	  topology_coordinate_util.F, topology_cp2k.F,
	  topology_generate_util.F, topology_gromos.F, topology_input.F,
	  topology_multiple_unit_cell.F, topology_pdb.F, topology_psf.F,
	  topology_types.F, topology_util.F, topology_xtl.F,
	  topology_xyz.F, velocity_verlet_control.F,
	  vibrational_analysis.F, virial_methods.F, virial_types.F,
	  wannier_states.F, wannier_states_types.F, whittaker.F,
	  wiener_process.F, xas_control.F, xas_env_types.F, xas_methods.F,
	  xas_restart.F, xas_tp_scf.F, xc.F, xc_adiabatic_methods.F,
	  xc_adiabatic_utils.F, xc_atom.F, xc_b97.F, xc_cs1.F,
	  xc_derivative_desc.F, xc_derivative_set_types.F,
	  xc_derivative_types.F, xc_derivatives.F, xc_exchange_gga.F,
	  xc_functionals_utilities.F, xc_hcth.F, xc_ke_gga.F, xc_libxc.F,
	  xc_lyp.F, xc_lyp_adiabatic.F, xc_optx.F, xc_pade.F, xc_pbe.F,
	  xc_perdew86.F, xc_perdew_wang.F, xc_perdew_zunger.F,
	  xc_pot_saop.F, xc_rho_cflags_types.F, xc_rho_set_types.F,
	  xc_tfw.F, xc_thomas_fermi.F, xc_tpss.F, xc_vwn.F, xc_xalpha.F,
	  xc_xbecke88.F, xc_xbecke88_long_range.F,
	  xc_xbecke88_lr_adiabatic.F, xc_xbecke_roussel.F,
	  xc_xbr_pbe_lda_hole_t_c_lr.F, xc_xlda_hole_t_c_lr.F,
	  xc_xpbe_hole_t_c_lr.F, xc_xwpbe.F, xray_diffraction.F: move
	  cp_common_uses into common directory

2014-03-12 12:56  oschuett

	* [r13679] OBJECTDEFS, bessel_lib.F, bibliography.F, c_mpi_calls.F,
	  common, common/OBJECTDEFS, common/bessel_lib.F,
	  common/bibliography.F, common/c_mpi_calls.F,
	  common/cp_array_i4_sort.F, common/cp_array_i8_sort.F,
	  common/cp_array_i_sort.F, common/cp_array_i_utils.F,
	  common/cp_array_logical_utils.F, common/cp_array_r_sort.F,
	  common/cp_array_r_utils.F, common/cp_array_utils.F,
	  common/cp_blacs_calls.F, common/cp_blacs_env.F,
	  common/cp_cfm_basic_linalg.F, common/cp_cfm_diag.F,
	  common/cp_cfm_types.F, common/cp_dbcsr_cholesky.F,
	  common/cp_dbcsr_diag.F, common/cp_dbcsr_interface.F,
	  common/cp_dbcsr_methods.F, common/cp_dbcsr_operations.F,
	  common/cp_dbcsr_types.F, common/cp_dbcsr_util.F,
	  common/cp_error_handling.F, common/cp_files.F,
	  common/cp_fm_basic_linalg.F, common/cp_fm_cholesky.F,
	  common/cp_fm_diag.F, common/cp_fm_pool_types.F,
	  common/cp_fm_struct.F, common/cp_fm_types.F, common/cp_fm_vect.F,
	  common/cp_iter_types.F, common/cp_linked_list_3d_r.F,
	  common/cp_linked_list_char.F, common/cp_linked_list_fm.F,
	  common/cp_linked_list_int.F, common/cp_linked_list_logical.F,
	  common/cp_linked_list_pw.F, common/cp_linked_list_real.F,
	  common/cp_linked_list_rs.F, common/cp_log_handling.F,
	  common/cp_para_env.F, common/cp_para_types.F,
	  common/cp_parser_buffer_types.F,
	  common/cp_parser_ilist_methods.F, common/cp_parser_ilist_types.F,
	  common/cp_parser_inpp_methods.F, common/cp_parser_inpp_types.F,
	  common/cp_parser_methods.F, common/cp_parser_status_types.F,
	  common/cp_parser_types.F, common/cp_result_methods.F,
	  common/cp_result_types.F, common/cp_units.F, common/cube_utils.F,
	  common/cuda_cublas.F, common/cuda_device.F, common/cuda_memory.F,
	  common/cuda_profiling.F, common/d3_poly.F, common/dbcsr_tests.F,
	  common/dg_rho0_types.F, common/dg_types.F, common/dgs.F,
	  common/dict.F, common/dict_i4tuple_callstat.F,
	  common/dict_str_i4.F, common/distribution_1d_types.F,
	  common/distribution_2d_types.F, common/eigenvalueproblems.F,
	  common/erf_fn.F, common/f77_blas.F, common/f77_blas_extra.F,
	  common/f77_blas_generic.F, common/f77_blas_netlib.F,
	  common/f77_blas_poison.F, common/fermi_utils.F,
	  common/fft_tools.F, common/fparser.F, common/gamma.F,
	  common/glob_matching.F, common/kahan_sum.F, common/kinds.F,
	  common/lapack.F, common/lazy.F, common/lebedev.F,
	  common/lgrid_types.F, common/linear_systems.F, common/list.F,
	  common/list_callstackentry.F, common/list_routinereport.F,
	  common/list_routinestat.F, common/list_timerenv.F,
	  common/machine.F, common/machine_absoft.f90,
	  common/machine_aix.f90, common/machine_cce.f90,
	  common/machine_dec.f90, common/machine_g95.f90,
	  common/machine_gfortran.f90, common/machine_intel.f90,
	  common/machine_internal.F, common/machine_irix.f90,
	  common/machine_nag.f90, common/machine_pgi.f90,
	  common/machine_sun.f90, common/machine_sx.f90,
	  common/machine_t3e.f90, common/machine_xt3.f90,
	  common/machine_xt5.f90, common/mathconstants.F, common/mathlib.F,
	  common/memory_utilities.F,
	  common/message__nametype1__passing.instantiation,
	  common/message__nametype1__passing.template,
	  common/message_c_passing.f90, common/message_d_passing.f90,
	  common/message_i_passing.f90, common/message_l_passing.f90,
	  common/message_passing.F, common/message_r_passing.f90,
	  common/message_z_passing.f90, common/mt_util.F,
	  common/parallel_rng_types.F, common/periodic_table.F,
	  common/physcon.F, common/powell.F, common/ps_wavelet_base.F,
	  common/ps_wavelet_fft3d.F, common/ps_wavelet_kernel.F,
	  common/ps_wavelet_methods.F,
	  common/ps_wavelet_scaling_function.F, common/ps_wavelet_types.F,
	  common/ps_wavelet_util.F, common/pw_grid_info.F,
	  common/pw_grid_types.F, common/pw_grids.F, common/pw_methods.F,
	  common/pw_methods_cuda.F, common/pw_poisson_methods.F,
	  common/pw_poisson_types.F, common/pw_pool_types.F,
	  common/pw_spline_utils.F, common/pw_types.F,
	  common/reallocate_1.f90, common/reallocate_2.f90,
	  common/reallocate_3.f90, common/reallocate_4.f90,
	  common/reallocate_5.f90, common/realspace_grid_cube.F,
	  common/realspace_grid_types.F, common/reference_manager.F,
	  common/sort_m.f90, common/spherical_harmonics.F,
	  common/string_table.F, common/string_utilities.F,
	  common/structure_factor_types.F, common/structure_factors.F,
	  common/t_sh_p_s_c.F, common/termination.F, common/timings.F,
	  common/timings_base_type.F, common/timings_report.F,
	  common/timings_types.F, common/util.F, common/xml_parser.F,
	  cp_array_i4_sort.F, cp_array_i8_sort.F, cp_array_i_sort.F,
	  cp_array_i_utils.F, cp_array_logical_utils.F, cp_array_r_sort.F,
	  cp_array_r_utils.F, cp_array_utils.F, cp_blacs_calls.F,
	  cp_blacs_env.F, cp_cfm_basic_linalg.F, cp_cfm_diag.F,
	  cp_cfm_types.F, cp_dbcsr_cholesky.F, cp_dbcsr_diag.F,
	  cp_dbcsr_interface.F, cp_dbcsr_methods.F, cp_dbcsr_operations.F,
	  cp_dbcsr_types.F, cp_dbcsr_util.F, cp_error_handling.F,
	  cp_files.F, cp_fm_basic_linalg.F, cp_fm_cholesky.F, cp_fm_diag.F,
	  cp_fm_pool_types.F, cp_fm_struct.F, cp_fm_types.F, cp_fm_vect.F,
	  cp_iter_types.F, cp_linked_list_3d_r.F, cp_linked_list_char.F,
	  cp_linked_list_fm.F, cp_linked_list_int.F,
	  cp_linked_list_logical.F, cp_linked_list_pw.F,
	  cp_linked_list_real.F, cp_linked_list_rs.F, cp_log_handling.F,
	  cp_para_env.F, cp_para_types.F, cp_parser_buffer_types.F,
	  cp_parser_ilist_methods.F, cp_parser_ilist_types.F,
	  cp_parser_inpp_methods.F, cp_parser_inpp_types.F,
	  cp_parser_methods.F, cp_parser_status_types.F, cp_parser_types.F,
	  cp_result_methods.F, cp_result_types.F, cp_units.F, cube_utils.F,
	  cuda_cublas.F, cuda_device.F, cuda_memory.F, cuda_profiling.F,
	  d3_poly.F, dbcsr_tests.F, dg_rho0_types.F, dg_types.F, dgs.F,
	  dict.F, dict_i4tuple_callstat.F, dict_str_i4.F,
	  distribution_1d_types.F, distribution_2d_types.F,
	  eigenvalueproblems.F, erf_fn.F, f77_blas.F, f77_blas_extra.F,
	  f77_blas_generic.F, f77_blas_netlib.F, f77_blas_poison.F,
	  fermi_utils.F, fft_tools.F, fparser.F, gamma.F, glob_matching.F,
	  kahan_sum.F, kinds.F, lapack.F, lazy.F, lebedev.F, lgrid_types.F,
	  linear_systems.F, list.F, list_callstackentry.F,
	  list_routinereport.F, list_routinestat.F, list_timerenv.F,
	  machine.F, machine_absoft.f90, machine_aix.f90, machine_cce.f90,
	  machine_dec.f90, machine_g95.f90, machine_gfortran.f90,
	  machine_intel.f90, machine_internal.F, machine_irix.f90,
	  machine_nag.f90, machine_pgi.f90, machine_sun.f90,
	  machine_sx.f90, machine_t3e.f90, machine_xt3.f90,
	  machine_xt5.f90, mathconstants.F, mathlib.F, memory_utilities.F,
	  message__nametype1__passing.instantiation,
	  message__nametype1__passing.template, message_c_passing.f90,
	  message_d_passing.f90, message_i_passing.f90,
	  message_l_passing.f90, message_passing.F, message_r_passing.f90,
	  message_z_passing.f90, mt_util.F, parallel_rng_types.F,
	  periodic_table.F, physcon.F, powell.F, ps_wavelet_base.F,
	  ps_wavelet_fft3d.F, ps_wavelet_kernel.F, ps_wavelet_methods.F,
	  ps_wavelet_scaling_function.F, ps_wavelet_types.F,
	  ps_wavelet_util.F, pw_grid_info.F, pw_grid_types.F, pw_grids.F,
	  pw_methods.F, pw_methods_cuda.F, pw_poisson_methods.F,
	  pw_poisson_types.F, pw_pool_types.F, pw_spline_utils.F,
	  pw_types.F, reallocate_1.f90, reallocate_2.f90, reallocate_3.f90,
	  reallocate_4.f90, reallocate_5.f90, realspace_grid_cube.F,
	  realspace_grid_types.F, reference_manager.F, sort_m.f90,
	  spherical_harmonics.F, string_table.F, string_utilities.F,
	  structure_factor_types.F, structure_factors.F, t_sh_p_s_c.F,
	  termination.F, timings.F, timings_base_type.F, timings_report.F,
	  timings_types.F, util.F, xml_parser.F: create directory common

2014-03-12 12:09  oschuett

	* [r13678] grid, lib: rename directory lib into grid

2014-03-12 12:04  oschuett

	* [r13677] dbcsr, dbcsr_lib: rename directory dbcsr_lib into dbcsr

2014-03-12 12:00  oschuett

	* [r13676] fft, fft_lib: rename directory fft_lib into fft

2014-03-12 11:57  oschuett

	* [r13675] arch, arch_lib: rename directory arch_lib into arch

2014-03-11 16:04  vondele

	* [r13672] hfx_energy_potential.F: prettify

2014-03-11 15:51  vondele

	* [r13671] qs_scf.F: disable scp and mndo (broken since r12141)

2014-03-11 15:46  vondele

	* [r13670] hfx_communication.F, hfx_derivatives.F, qs_ks_methods.F:
	  prettify

2014-03-11 12:15  oschuett

	* [r13669] cp2k.F, cp2k_shell.F: change brief description of
	  programs

2014-03-11 09:41  fschiff

	* [r13667] dbcsr_lib/dbcsr_transformations.F, rt_hfx_utils.F,
	  rt_make_propagators.F, rt_matrix_exp.F, rt_propagation.F,
	  rt_propagation_types.F, rt_propagation_utils.F,
	  rtp_admm_methods.F: fix desymmetrize block allocation/ prettify
	  (Samuel Andermatt)

2014-03-10 16:29  fschiff

	* [r13665] hfx_derivatives.F, hfx_energy_potential.F: Bug fix for
	  OMP in HFX routines

2014-03-10 14:54  fschiff

	* [r13664] hfx_admm_utils.F, hfx_derivatives.F: correct forces for
	  HFX-EMD

2014-03-10 14:10  fschiff

	* [r13663] rt_matrix_exp.F, rt_propagator_init.F: fix for scaling
	  and squaring (Samuel Andermatt)

2014-03-07 15:23  fschiff

	* [r13662] rt_propagation_methods.F: imaginary density matrix
	  update slipped last commit

2014-03-06 13:56  ibethune

	* [r13661] task_list_methods.F: Remove unused variables in
	  task_list_methods.F

2014-03-06 11:51  vondele

	* [r13660] message__nametype1__passing.template,
	  message_c_passing.f90, message_d_passing.f90,
	  message_i_passing.f90, message_l_passing.f90,
	  message_r_passing.f90, message_z_passing.f90: workaround for
	  mpich bug on allreduce with large messages

2014-03-06 10:15  fschiff

	* [r13659] OBJECTDEFS, dbcsr_lib/dbcsr_transformations.F,
	  hfx_admm_utils.F, hfx_communication.F, hfx_derivatives.F,
	  hfx_energy_potential.F, integrator.F, mp2.F, mp2_cphf.F,
	  qs_energy.F, qs_force.F, qs_ks_methods.F, rt_hfx_utils.F,
	  rt_make_propagators.F, rt_propagation.F,
	  rt_propagation_methods.F, rt_propagation_types.F,
	  rt_propagation_utils.F, rt_propagator_init.F, rtp_admm_methods.F,
	  xc_adiabatic_utils.F: Correct KS for HFX with RTP (correct EMD to
	  follow, ADMM still to be verified)/ bug fix EMD initialization/
	  dbcsr_desymmtrize works now with all types of symmetry

2014-03-05 22:40  vondele

	* [r13658] cp_fm_types.F: one more timeset

2014-03-04 22:04  mkrack

	* [r13655] string_utilities.F: Remove extra &

2014-03-04 19:32  mkrack

	* [r13652] string_utilities.F: Double escaping of amp and lt

2014-03-04 04:38  mkrack

	* [r13650] pw_poisson_methods.F: Bug fix and cleanup of wavelet
	  solver section

2014-03-03 17:04  mkrack

	* [r13649] cp2k_debug.F: Consistent printout

2014-03-03 08:06  dorotheagolze

	* [r13646] OBJECTDEFS, ai_overlap3_debug.F, ai_overlap_debug.F,
	  atomic_kind_types.F, cp_control_types.F, cp_control_utils.F,
	  input_constants.F, input_cp2k_dft.F, lri_environment_methods.F,
	  lri_environment_types.F, lri_ks_methods.F, mathlib.F,
	  pw_env_methods.F, qs_collocate_density.F, qs_core_hamiltonian.F,
	  qs_environment.F, qs_integrate_potential.F, qs_ks_methods.F,
	  qs_neighbor_lists.F, qs_rho_methods.F: LRIGPW methods, no forces
	  yet

2014-03-02 15:12  mkrack

	* [r13645] pw_env_methods.F, pw_grids.F, qs_environment.F,
	  realspace_grid_types.F: Print more info about the employed
	  Poisson solver if requested

2014-02-28 16:48  oschuett

	* [r13643] metadyn_tools/OBJECTDEFS: Fix compilation of fes

2014-02-26 08:43  vondele

	* [r13642] message__nametype1__passing.template,
	  message_c_passing.f90, message_d_passing.f90,
	  message_i_passing.f90, message_l_passing.f90, message_passing.F,
	  message_r_passing.f90, message_z_passing.f90: use MPI_IN_PLACE
	  for allreduce

2014-02-25 11:04  mkrack

	* [r13637] cp2k_info.F: Increment CP2K development version number

2014-02-25 10:41  mkrack

	* [r13636] cp2k_info.F: Add year 2014 to copyright

2014-02-24 07:14  vondele

	* [r13632] input_cp2k_dft.F: change cholesky default from reduce to
	  restore, which is faster in some cases.

2014-02-23 12:50  vondele

	* [r13629] pw_grids.F: fix potential overflow

2014-02-23 12:47  vondele

	* [r13628] dbcsr_lib/dbcsr_test_methods.F: prettify

2014-02-21 16:31  ibethune

	* [r13625] fft_tools.F: Add a __MKL flag to protect an mkl header
	  include.

2014-02-21 15:50  agloess

	* [r13624] dbcsr_lib/dbcsr_performance_driver.F,
	  dbcsr_lib/dbcsr_test_driver.F, dbcsr_lib/dbcsr_test_methods.F:
	  Add configuration for DBCSR library.

2014-02-21 14:59  ibethune

	* [r13622] fft_tools.F: Make MKL check more specific

2014-02-21 12:28  mkrack

	* [r13619] atom_operators.F,
	  dbcsr_lib/dbcsr_performance_multiply.F,
	  dbcsr_lib/dbcsr_test_multiply.F: Prettify

2014-02-21 12:04  jhutter

	* [r13618] atom_kind_orbitals.F, atom_operators.F: Use Jacobi
	  diagonalization: Improve numerical stability of atomic code
	  Reset all regtests of atomic code
	  Symmetrize relativistic correction matrix

2014-02-20 16:44  agloess

	* [r13616] dbcsr_lib/dbcsr_performance_multiply.F,
	  dbcsr_lib/dbcsr_test_multiply.F: Remove unused variables and
	  prettify.

2014-02-20 16:43  agloess

	* [r13615] dbcsr_lib/dbcsr_performance_driver.F,
	  dbcsr_lib/dbcsr_test_driver.F: Add initialization of DBCSR
	  library and prettify.

2014-02-20 11:13  fschiff

	* [r13613] rt_propagator_init.F: leak fix

2014-02-19 13:38  jhutter

	* [r13612] qs_vxc.F: vdW functionals. Don't call for virial if
	  energy_only flag is set.

2014-02-16 10:28  vondele

	* [r13610] library_tests.F: improve format and output

2014-02-16 08:39  vondele

	* [r13609] dm_ls_scf_curvy.F: Bugfix: don't use size of deallocated
	  variable (Vittorio).

2014-02-13 17:50  oschuett

	* [r13608] machine_internal.F: Fix: NAG preprocessor does not
	  support #error directive

2014-02-13 16:56  mkrack

	* [r13607] dbcsr_lib/dbcsr_mm_cannon.F: Prettify

2014-02-13 10:25  agloess

	* [r13606] dbcsr_lib/dbcsr_mm_cannon.F: Fix correct variable type

2014-02-13 09:41  agloess

	* [r13605] dbcsr_lib/dbcsr_mm_cannon.F: Remove unused variables

2014-02-13 08:09  agloess

	* [r13604] dbcsr_lib/dbcsr_mm_cannon.F: Bugfix symmetric-transposed
	  matrix multiplication

2014-02-12 17:29  oschuett

	* [r13603] OBJECTDEFS, machine.F, machine_absoft.F,
	  machine_absoft.f90, machine_aix.F, machine_aix.f90,
	  machine_cce.F, machine_cce.f90, machine_dec.F, machine_dec.f90,
	  machine_g95.F, machine_g95.f90, machine_gfortran.F,
	  machine_gfortran.f90, machine_intel.F, machine_intel.f90,
	  machine_internal.F, machine_irix.F, machine_irix.f90,
	  machine_nag.F, machine_nag.f90, machine_pgi.F, machine_pgi.f90,
	  machine_sun.F, machine_sun.f90, machine_sx.F, machine_sx.f90,
	  machine_t3e.F, machine_t3e.f90, machine_xt3.F, machine_xt3.f90,
	  machine_xt5.F, machine_xt5.f90: Remove OBJECTS_ARCHITECTURE, rely
	  on compiler-flags

2014-02-12 15:33  oschuett

	* [r13602] elpa_lib: remove unused directory src/elpa_lib

2014-02-12 15:09  oschuett

	* [r13601]
	  dbcsr_lib/btree__nametype1__k__nametype2__v.instantiation,
	  dbcsr_lib/btree_i8_k_i4_v.F: remove unused file

2014-02-12 14:22  oschuett

	* [r13600] dbcsr_lib/dbcsr_block_access.F,
	  dbcsr_lib/dbcsr_block_access__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_block_access_c.F,
	  dbcsr_lib/dbcsr_block_access_c.f90,
	  dbcsr_lib/dbcsr_block_access_d.F,
	  dbcsr_lib/dbcsr_block_access_d.f90,
	  dbcsr_lib/dbcsr_block_access_s.F,
	  dbcsr_lib/dbcsr_block_access_s.f90,
	  dbcsr_lib/dbcsr_block_access_z.F,
	  dbcsr_lib/dbcsr_block_access_z.f90,
	  dbcsr_lib/dbcsr_block_buffers.F,
	  dbcsr_lib/dbcsr_block_buffers__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_block_buffers_c.F,
	  dbcsr_lib/dbcsr_block_buffers_c.f90,
	  dbcsr_lib/dbcsr_block_buffers_d.F,
	  dbcsr_lib/dbcsr_block_buffers_d.f90,
	  dbcsr_lib/dbcsr_block_buffers_s.F,
	  dbcsr_lib/dbcsr_block_buffers_s.f90,
	  dbcsr_lib/dbcsr_block_buffers_z.F,
	  dbcsr_lib/dbcsr_block_buffers_z.f90,
	  dbcsr_lib/dbcsr_block_operations.F,
	  dbcsr_lib/dbcsr_block_operations__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_block_operations_c.F,
	  dbcsr_lib/dbcsr_block_operations_c.f90,
	  dbcsr_lib/dbcsr_block_operations_d.F,
	  dbcsr_lib/dbcsr_block_operations_d.f90,
	  dbcsr_lib/dbcsr_block_operations_s.F,
	  dbcsr_lib/dbcsr_block_operations_s.f90,
	  dbcsr_lib/dbcsr_block_operations_z.F,
	  dbcsr_lib/dbcsr_block_operations_z.f90,
	  dbcsr_lib/dbcsr_cuda_devmem.F,
	  dbcsr_lib/dbcsr_cuda_devmem__nametype_.instantiation,
	  dbcsr_lib/dbcsr_cuda_devmem_c4.F,
	  dbcsr_lib/dbcsr_cuda_devmem_c4.f90,
	  dbcsr_lib/dbcsr_cuda_devmem_c8.F,
	  dbcsr_lib/dbcsr_cuda_devmem_c8.f90,
	  dbcsr_lib/dbcsr_cuda_devmem_i4.F,
	  dbcsr_lib/dbcsr_cuda_devmem_i4.f90,
	  dbcsr_lib/dbcsr_cuda_devmem_i8.F,
	  dbcsr_lib/dbcsr_cuda_devmem_i8.f90,
	  dbcsr_lib/dbcsr_cuda_devmem_r4.F,
	  dbcsr_lib/dbcsr_cuda_devmem_r4.f90,
	  dbcsr_lib/dbcsr_cuda_devmem_r8.F,
	  dbcsr_lib/dbcsr_cuda_devmem_r8.f90,
	  dbcsr_lib/dbcsr_cuda_hostmem.F,
	  dbcsr_lib/dbcsr_cuda_hostmem__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_cuda_hostmem_c.F,
	  dbcsr_lib/dbcsr_cuda_hostmem_c.f90,
	  dbcsr_lib/dbcsr_cuda_hostmem_d.F,
	  dbcsr_lib/dbcsr_cuda_hostmem_d.f90,
	  dbcsr_lib/dbcsr_cuda_hostmem_i.F,
	  dbcsr_lib/dbcsr_cuda_hostmem_i.f90,
	  dbcsr_lib/dbcsr_cuda_hostmem_l.F,
	  dbcsr_lib/dbcsr_cuda_hostmem_l.f90,
	  dbcsr_lib/dbcsr_cuda_hostmem_r.F,
	  dbcsr_lib/dbcsr_cuda_hostmem_r.f90,
	  dbcsr_lib/dbcsr_cuda_hostmem_z.F,
	  dbcsr_lib/dbcsr_cuda_hostmem_z.f90,
	  dbcsr_lib/dbcsr_data_methods_low.F,
	  dbcsr_lib/dbcsr_data_methods_low__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_data_methods_low_c.F,
	  dbcsr_lib/dbcsr_data_methods_low_c.f90,
	  dbcsr_lib/dbcsr_data_methods_low_d.F,
	  dbcsr_lib/dbcsr_data_methods_low_d.f90,
	  dbcsr_lib/dbcsr_data_methods_low_s.F,
	  dbcsr_lib/dbcsr_data_methods_low_s.f90,
	  dbcsr_lib/dbcsr_data_methods_low_z.F,
	  dbcsr_lib/dbcsr_data_methods_low_z.f90,
	  dbcsr_lib/dbcsr_iterator_operations.F,
	  dbcsr_lib/dbcsr_iterator_operations__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_iterator_operations_c.F,
	  dbcsr_lib/dbcsr_iterator_operations_c.f90,
	  dbcsr_lib/dbcsr_iterator_operations_d.F,
	  dbcsr_lib/dbcsr_iterator_operations_d.f90,
	  dbcsr_lib/dbcsr_iterator_operations_s.F,
	  dbcsr_lib/dbcsr_iterator_operations_s.f90,
	  dbcsr_lib/dbcsr_iterator_operations_z.F,
	  dbcsr_lib/dbcsr_iterator_operations_z.f90,
	  dbcsr_lib/dbcsr_message_passing.F,
	  dbcsr_lib/dbcsr_message_passing__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_message_passing_c.F,
	  dbcsr_lib/dbcsr_message_passing_c.f90,
	  dbcsr_lib/dbcsr_message_passing_d.F,
	  dbcsr_lib/dbcsr_message_passing_d.f90,
	  dbcsr_lib/dbcsr_message_passing_i.F,
	  dbcsr_lib/dbcsr_message_passing_i.f90,
	  dbcsr_lib/dbcsr_message_passing_l.F,
	  dbcsr_lib/dbcsr_message_passing_l.f90,
	  dbcsr_lib/dbcsr_message_passing_r.F,
	  dbcsr_lib/dbcsr_message_passing_r.f90,
	  dbcsr_lib/dbcsr_message_passing_z.F,
	  dbcsr_lib/dbcsr_message_passing_z.f90,
	  dbcsr_lib/dbcsr_mm_cannon.F,
	  dbcsr_lib/dbcsr_mm_cannon__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_mm_cannon_c.F, dbcsr_lib/dbcsr_mm_cannon_c.f90,
	  dbcsr_lib/dbcsr_mm_cannon_d.F, dbcsr_lib/dbcsr_mm_cannon_d.f90,
	  dbcsr_lib/dbcsr_mm_cannon_s.F, dbcsr_lib/dbcsr_mm_cannon_s.f90,
	  dbcsr_lib/dbcsr_mm_cannon_z.F, dbcsr_lib/dbcsr_mm_cannon_z.f90,
	  dbcsr_lib/dbcsr_mm_hostdrv.F,
	  dbcsr_lib/dbcsr_mm_hostdrv__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_mm_hostdrv_c.F, dbcsr_lib/dbcsr_mm_hostdrv_c.f90,
	  dbcsr_lib/dbcsr_mm_hostdrv_d.F, dbcsr_lib/dbcsr_mm_hostdrv_d.f90,
	  dbcsr_lib/dbcsr_mm_hostdrv_s.F, dbcsr_lib/dbcsr_mm_hostdrv_s.f90,
	  dbcsr_lib/dbcsr_mm_hostdrv_z.F, dbcsr_lib/dbcsr_mm_hostdrv_z.f90,
	  dbcsr_lib/dbcsr_mp_operations.F,
	  dbcsr_lib/dbcsr_mp_operations__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_mp_operations_c.F,
	  dbcsr_lib/dbcsr_mp_operations_c.f90,
	  dbcsr_lib/dbcsr_mp_operations_d.F,
	  dbcsr_lib/dbcsr_mp_operations_d.f90,
	  dbcsr_lib/dbcsr_mp_operations_s.F,
	  dbcsr_lib/dbcsr_mp_operations_s.f90,
	  dbcsr_lib/dbcsr_mp_operations_z.F,
	  dbcsr_lib/dbcsr_mp_operations_z.f90,
	  dbcsr_lib/dbcsr_operations_low.F,
	  dbcsr_lib/dbcsr_operations_low__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_operations_low_c.F,
	  dbcsr_lib/dbcsr_operations_low_c.f90,
	  dbcsr_lib/dbcsr_operations_low_d.F,
	  dbcsr_lib/dbcsr_operations_low_d.f90,
	  dbcsr_lib/dbcsr_operations_low_s.F,
	  dbcsr_lib/dbcsr_operations_low_s.f90,
	  dbcsr_lib/dbcsr_operations_low_z.F,
	  dbcsr_lib/dbcsr_operations_low_z.f90, dbcsr_lib/dbcsr_ptr_util.F,
	  dbcsr_lib/dbcsr_ptr_util__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_ptr_util_c.F, dbcsr_lib/dbcsr_ptr_util_c.f90,
	  dbcsr_lib/dbcsr_ptr_util_d.F, dbcsr_lib/dbcsr_ptr_util_d.f90,
	  dbcsr_lib/dbcsr_ptr_util_i.F, dbcsr_lib/dbcsr_ptr_util_i.f90,
	  dbcsr_lib/dbcsr_ptr_util_l.F, dbcsr_lib/dbcsr_ptr_util_l.f90,
	  dbcsr_lib/dbcsr_ptr_util_s.F, dbcsr_lib/dbcsr_ptr_util_s.f90,
	  dbcsr_lib/dbcsr_ptr_util_z.F, dbcsr_lib/dbcsr_ptr_util_z.f90,
	  dbcsr_lib/dbcsr_work_operations.F,
	  dbcsr_lib/dbcsr_work_operations__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_work_operations_c.F,
	  dbcsr_lib/dbcsr_work_operations_c.f90,
	  dbcsr_lib/dbcsr_work_operations_d.F,
	  dbcsr_lib/dbcsr_work_operations_d.f90,
	  dbcsr_lib/dbcsr_work_operations_s.F,
	  dbcsr_lib/dbcsr_work_operations_s.f90,
	  dbcsr_lib/dbcsr_work_operations_z.F,
	  dbcsr_lib/dbcsr_work_operations_z.f90: Change extension of
	  included files to .f90

2014-02-12 12:59  fschiff

	* [r13599] qs_dftb_coulomb.F, qs_dftb_matrices.F, qs_force.F,
	  rt_propagation_utils.F: fix for DFTB EMD. dftb overlap matrix now
	  directly computable

2014-02-12 10:34  ibethune

	* [r13597] bibliography.F, input_cp2k_motion.F, integrator.F,
	  md_energies.F, md_run.F, thermal_region_types.F,
	  thermal_region_utils.F: Add support for regions when using
	  Langevin MD, following the approach
	  of Kantorovich et al, 2008. 4 new regtests added. (Lianheng Tong)

2014-02-11 15:15  oschuett

	* [r13595] input_cp2k.F: remove unused variables

2014-02-11 15:09  mkrack

	* [r13594] input_cp2k.F: Generic description independent of the
	  actual compile and link flags

2014-02-11 14:33  oschuett

	* [r13593] cuda, cuda/LIBCUDA_DEPENDENCIES, cuda/NVOBJECTDEFS,
	  cuda/cublas.cu, cuda/cuda_nvtx_cu.cu, cuda/device_cuda.cu,
	  cuda/error_cuda.cu, cuda/error_cuda.h, cuda/fft_cuda.h,
	  cuda/fft_cuda_internal.h, cuda/fft_cuda_z.cu,
	  cuda/ma_cuda_prop.cu, cuda/memory_cuda.cu, cuda/memory_cuda.h,
	  cuda/pw_cuda.h, cuda/pw_cuda_z.cu, dbcsr_lib/cuda,
	  dbcsr_lib/cuda/DEPENDENCIES, dbcsr_lib/cuda/OBJECTDEFS,
	  dbcsr_lib/cuda/dbcsr_cuda.h, dbcsr_lib/cuda/dbcsr_cuda_calc.cu,
	  dbcsr_lib/cuda/dbcsr_cuda_dev.cu,
	  dbcsr_lib/cuda/dbcsr_cuda_event_cu.cu,
	  dbcsr_lib/cuda/dbcsr_cuda_mem.cu,
	  dbcsr_lib/cuda/dbcsr_cuda_stream_cu.cu,
	  dbcsr_lib/cuda/dbcsr_cuda_timing.cu,
	  dbcsr_lib/cuda/dbcsr_cuda_trans.cu, dbcsr_lib/cuda/libcusmm,
	  dbcsr_lib/cuda/libcusmm/include, dbcsr_lib/cuda/libcusmm/lib,
	  dbcsr_lib/cuda/libcusmm/src: Split dirctory cuda_tools into
	  src/cuda and src/dbcsr_lib/cuda

2014-02-11 13:50  oschuett

	* [r13591] qs_ks_methods.F, qs_ks_utils.F: prettify: Fix
	  continuation lines interrupted by empty lines.

2014-02-11 12:47  oschuett

	* [r13590] kg_tnadd_mat.F: Fix compilation with OpenMP

2014-02-10 17:12  tlaino

	* [r13589] timings_report.F: bug fix

2014-02-10 13:05  jhutter

	* [r13579] kg_tnadd_mat.F: Deallocate matrix before recalculation
	  (memory leak)

2014-02-08 16:51  tlaino

	* [r13577] metadyn_tools/graph_methods.F: fix

2014-02-07 19:13  oschuett

	* [r13576] metadyn_tools, metadyn_tools/OBJECTDEFS: Rename
	  directory tools/metadyn into src/metadyn_tools

2014-02-07 17:55  oschuett

	* [r13574] lib/collocate_fast.F, lib/collocate_fast.f90,
	  lib/collocate_fast_1.F, lib/collocate_fast_1.f90,
	  lib/collocate_fast_2.F, lib/collocate_fast_2.f90,
	  lib/collocate_fast_3.F, lib/collocate_fast_3.f90,
	  lib/collocate_fast_4.F, lib/collocate_fast_4.f90,
	  lib/collocate_fast_5.F, lib/collocate_fast_5.f90,
	  lib/collocate_fast_6.F, lib/collocate_fast_6.f90,
	  lib/grid_fast.F, lib/integrate_fast.F, lib/integrate_fast.f90,
	  lib/integrate_fast_1.F, lib/integrate_fast_1.f90,
	  lib/integrate_fast_2.F, lib/integrate_fast_2.f90,
	  lib/integrate_fast_3.F, lib/integrate_fast_3.f90,
	  lib/integrate_fast_4.F, lib/integrate_fast_4.f90,
	  lib/integrate_fast_5.F, lib/integrate_fast_5.f90,
	  lib/integrate_fast_6.F, lib/integrate_fast_6.f90: Change
	  extension of included files to .f90

2014-02-07 16:42  jhutter

	* [r13573] kg_environment_types.F, kg_tnadd_mat.F: Fix memory leak,
	  OpenMP parallel statement, KG regtest

2014-02-07 16:41  jhutter

	* [r13572] qs_scf_post_gpw.F: Fix parallel bug for XRD interface

2014-02-07 16:35  oschuett

	* [r13571] swarm_message.F, swarm_message__nametype_.instantiation,
	  swarm_message_i4.F, swarm_message_i4.f90, swarm_message_i4_1d.F,
	  swarm_message_i4_1d.f90, swarm_message_i8.F,
	  swarm_message_i8.f90, swarm_message_i8_1d.F,
	  swarm_message_i8_1d.f90, swarm_message_r4.F,
	  swarm_message_r4.f90, swarm_message_r4_1d.F,
	  swarm_message_r4_1d.f90, swarm_message_r8.F,
	  swarm_message_r8.f90, swarm_message_r8_1d.F,
	  swarm_message_r8_1d.f90, swarm_message_str.F,
	  swarm_message_str.f90: Change extension of included files to .f90

2014-02-07 16:30  fschiff

	* [r13570] qs_force.F, qs_scf_post_dftb.F, rt_propagation.F,
	  rt_propagation_methods.F, rt_propagation_output.F,
	  rt_propagator_init.F: DFTB should work now with RTP/EMD

2014-02-07 16:23  oschuett

	* [r13569] OBJECTDEFS, qs_loc_control.F, se_fock_matrix.F,
	  se_fock_matrix_coulomb.F: Remove unused files.

2014-02-07 16:02  oschuett

	* [r13568] OBJECTDEFS: Add se_fock_matrix.o to OBJECTDEFS

2014-02-07 15:55  oschuett

	* [r13567] OBJECTDEFS, se_fock_matrix_coulomb.F: Add
	  se_fock_matrix_coulomb.o to OBJECTDEFS

2014-02-07 15:23  oschuett

	* [r13566] machine: Move directory machine into src

2014-02-07 15:17  oschuett

	* [r13565] dbcsr_lib/min_heap.F: Remove testing-program from module
	  file min_heap.F

2014-02-07 15:16  oschuett

	* [r13564] dbcsr_lib/OBJECTDEFS: Remove dbcsr_example_*.o from
	  OBJECTDEFS

2014-02-07 15:10  oschuett

	* [r13563] cp2k.F: Prettify

2014-02-07 14:51  oschuett

	* [r13562] se_fock_matrix_control.F, se_fock_matrix_coulomb_ga.F,
	  se_fock_matrix_ga.F, se_fock_matrix_mpi.F: Remove #ifdef-block
	  from USE-statements

2014-02-07 14:03  jhutter

	* [r13561] OBJECTDEFS, atom_energy.F, atom_fit.F,
	  atomic_kind_types.F, external_potential_types.F,
	  input_constants.F, input_cp2k_atom.F, input_cp2k_dft.F,
	  input_cp2k_subsys.F, kg_correction.F, kg_environment.F,
	  kg_environment_types.F, kg_tnadd_mat.F, qs_core_hamiltonian.F,
	  qs_energy_utils.F, qs_environment_methods.F, qs_epr_hyp.F,
	  qs_grid_atom.F, qs_harmonics_atom.F, qs_interactions.F,
	  qs_rho_atom_methods.F, qs_scf_initialization.F, qs_vxc_atom.F:
	  New approximation for KG method. Nonadditive kinetic energy
	  modeled by
	  a local atomic potential. Regtests for the method and the
	  generation of
	  the potential (atom code) added.

2014-02-06 13:17  fschiff

	* [r13559] rt_matrix_exp.F: bug fix for scaling and squaring for
	  Taylor exp

2014-02-06 13:00  delben

	* [r13558] mp2_types.F, rpa_communication.F: Improved communication
	  scheme in RI-RPA and RI-Laplace-MP2 including OMP
	  parallelization

2014-02-06 12:25  mkrack

	* [r13557] qs_mo_types.F: Bug fix for smear (init HOMO value)

2014-02-06 08:10  mkrack

	* [r13556] surface_dipole.F: Prettify

2014-02-05 18:53  marci73

	* [r13555] cell_types.F: bug fix

2014-02-05 18:27  marci73

	* [r13554] cell_types.F, surface_dipole.F: 2d periodic not
	  orthorhombic

2014-02-05 16:08  fschiff

	* [r13550] qs_energy.F, qs_moments.F, rt_propagation.F,
	  rt_propagation_methods.F, rt_propagation_types.F,
	  rt_propagation_utils.F, rt_propagator_init.F, rtp_admm_methods.F:
	  rtp_mos_type, encapsulation, clean-up, bug-fix (Samuel Andermatt)

2014-02-05 15:19  mkrack

	* [r13549] ipi_driver.F: Prettify

2014-02-05 13:05  fschiff

	* [r13548] rt_make_propagators.F, rt_propagation_methods.F,
	  rt_propagation_types.F: enable MO extrapolation for exponential
	  methods

2014-02-05 12:05  fschiff

	* [r13547] qs_energy.F, rt_make_propagators.F, rt_propagation.F,
	  rt_propagation_methods.F, rt_propagator_init.F: more refactoring
	  and making ETRS and EM extrapolation consistent

2014-02-05 11:50  marci73

	* [r13546] ipi_driver.F, sockets.c: ipi interface

2014-02-05 08:09  vondele

	* [r13544] rpa_ri_gpw.F: some more OMP

2014-02-04 14:56  fschiff

	* [r13543] qs_energy.F, rt_make_propagators.F, rt_matrix_exp.F,
	  rt_propagation.F, rt_propagation_methods.F,
	  rt_propagation_output.F, rt_propagation_types.F,
	  rt_propagator_init.F: refactoring and cleaning RTP/EMD step 2

2014-02-04 08:45  oschuett

	* [r13540] cp_dbcsr_interface.F, dbcsr_lib/dbcsr_mem_methods.F,
	  dbcsr_lib/dbcsr_mm_cannon.F, dbcsr_lib/dbcsr_operations.F,
	  mp2_gpw.F: MP2: Dellocate DBCSR memory-pools prior to large
	  hybrid dgemm/pdgemm calls

2014-02-03 15:46  oschuett

	* [r13539] cp_result_methods.F, cp_result_types.F: make cp_result
	  independent from input_val_types

2014-02-03 15:45  oschuett

	* [r13538] cp_blacs_env.F, global_types.F, input_constants.F,
	  input_cp2k.F, mp2_gpw.F: make cp_blacs_env independent from
	  input_constants

2014-02-03 15:45  oschuett

	* [r13537] cp2k_runs.F, cuda_memory.F, input_cp2k.F: make
	  cuda_memory independent from input_section_types

2014-02-03 15:44  oschuett

	* [r13536] distribution_1d_types.F, wiener_process.F: make
	  distribution_1d_types independent from input_section_types

2014-02-03 15:43  oschuett

	* [r13535] OBJECTDEFS, admm_methods.F, almo_scf_special.F,
	  cp2k_runs.F, cp_dbcsr_cp2k_link.F, cp_dbcsr_interface.F,
	  cp_dbcsr_operations.F, dm_ls_scf_qs.F, mp2_cphf.F, mp2_gpw.F,
	  qs_efield_berry.F, qs_gspace_mixing.F, qs_kinetic.F,
	  qs_ks_methods.F, qs_linres_current.F, qs_linres_current_utils.F,
	  qs_linres_issc_utils.F, qs_linres_op.F, qs_overlap.F,
	  qs_rho_methods.F, qs_scf_diagonalization.F, xas_methods.F: move
	  some routines from cp_dbcsr_operations and cp_dbcsr_interface
	  into new module cp_dbcsr_cp2k_link

2014-02-03 15:42  oschuett

	* [r13534] OBJECTDEFS, cp_realspace_grid_cube.F, dm_ls_scf_qs.F,
	  ep_methods.F, molecular_states.F, qmmm_gpw_energy.F,
	  qs_kpp1_env_types.F, qs_linres_current.F,
	  qs_linres_epr_nablavks.F, qs_loc_methods.F, qs_resp.F,
	  qs_scf_post_gpw.F, realspace_grid_cube.F, stm_images.F: make
	  realspace_grid_cube independent from atomic_kind_types and
	  particle_list_types

2014-02-03 15:41  oschuett

	* [r13533] OBJECTDEFS, cp_ddapc_types.F, dg_rho0_types.F,
	  ewald_environment_types.F, ewald_pw_methods.F, ewald_pw_types.F,
	  ewalds.F, fist_force.F, fist_pol_scf.F, hartree_local_methods.F,
	  input_constants.F, input_cp2k.F, input_cp2k_dft.F,
	  input_cp2k_poisson.F, input_cp2k_qmmm.F, input_cp2k_rsgrid.F,
	  mt_util.F, pair_potential_coulomb.F, ps_wavelet_methods.F,
	  ps_wavelet_types.F, pw_env_methods.F, pw_grid_types.F,
	  pw_grids.F, pw_poisson_methods.F, pw_poisson_read_input.F,
	  pw_poisson_types.F, pw_spline_utils.F, qs_dftb_coulomb.F,
	  scptb_ks_matrix.F, se_fock_matrix_coulomb_ga.F,
	  se_fock_matrix_coulomb_mpi.F: make pw-modules independent from
	  input

2014-02-03 15:39  oschuett

	* [r13532] cp_realspace_grid_init.F, input_constants.F,
	  input_cp2k_rsgrid.F, realspace_grid_types.F: make
	  realspace_grid_types independent from input_constants

2014-02-03 15:38  oschuett

	* [r13531] OBJECTDEFS, cp_realspace_grid_init.F, ewald_pw_types.F,
	  library_tests.F, pw_env_methods.F, realspace_grid_types.F: make
	  realspace_grid_types independent from input_section_types

2014-02-03 15:36  oschuett

	* [r13530] OBJECTDEFS, cp_spline_utils.F, pw_spline_utils.F,
	  qmmm_gpw_energy.F, qmmm_gpw_forces.F, qs_collocate_density.F,
	  qs_integrate_potential.F: make pw_spline_utils independent from
	  input_section_types and cp_output_handling

2014-02-03 15:34  oschuett

	* [r13529] cp_ma_interface.F: make cp_ma_interface independent of
	  cp_output_handling

2014-02-03 15:33  oschuett

	* [r13528] cp_log_handling.F, cp_ma_interface.F: make
	  cp_log_handling and cp_ma_interface independent of cp2k_info

2014-02-03 15:31  oschuett

	* [r13527] dgs.F, ewald_pw_methods.F, ewald_pw_types.F,
	  ewald_spline_util.F, library_tests.F, pme.F, pw_env_methods.F,
	  pw_grids.F, pw_poisson_methods.F, pw_poisson_types.F,
	  pw_spline_utils.F, xc.F, xc_rho_set_types.F: make pw-modules
	  independent of cell_type

2014-02-03 14:01  mkrack

	* [r13526] cell_types.F: Inprove numerical handling for
	  orthorhombic cells

2014-02-03 13:39  mkrack

	* [r13525] rt_propagator_init.F: Prettify

2014-02-03 12:51  fschiff

	* [r13524] rt_propagator_init.F: leak fix

2014-02-03 10:39  mkrack

	* [r13523] qs_energy.F: Prettify

2014-02-03 10:33  vondele

	* [r13522] dbcsr_lib/dbcsr_mm_cannon.F: bug fix threaded case

2014-02-03 10:33  fschiff

	* [r13521] rt_make_propagators.F, rt_propagation_methods.F,
	  rt_propagator_init.F: RTP refactoring. Remove separate CN
	  routines as it is nothing more than 1st order EM/PADE

2014-02-03 10:17  vondele

	* [r13520] cell_types.F, input_cp2k_motion.F: Improve docs, always
	  output cell orthorhombic

2014-02-03 09:34  fschiff

	* [r13519] OBJECTDEFS, cp_fm_basic_linalg.F, input_cp2k_dft.F,
	  qs_energy.F, rt_delta_pulse.F, rt_make_propagators.F,
	  rt_matrix_exp.F, rt_propagation.F, rt_propagation_methods.F,
	  rt_propagation_output.F, rt_propagation_types.F,
	  rt_propagator_init.F: beginning of RTP refactoring and cleaning.
	  Removed EXP via diagonalization, added convinience function to
	  perform a complex gemm using fm matrices (Samuel Andermatt)

2014-02-03 09:20  oschuett

	* [r13518] input_cp2k_hfx.F: Input Description Change (Iain
	  Bethune)

2014-02-03 09:15  oschuett

	* [r13517] input_cp2k_force_eval.F: Input Description Change
	  (Maximilien Levesque)

2014-02-03 09:13  oschuett

	* [r13516] input_cp2k_mm.F: Input Description Change

2014-02-01 10:26  vondele

	* [r13515] dbcsr_lib/dbcsr_mm_cannon.F, dbcsr_lib/dbcsr_mm_sched.F:
	  correct and adjust dbcsr statistics report

2014-02-01 08:50  vondele

	* [r13513] mp2_cphf.F: init variable

2014-02-01 00:03  mkrack

	* [r13512] cp2k_debug.F, input_cp2k.F: Fix if clause and relax
	  threshold value

2014-02-01 00:01  mkrack

	* [r13511] surface_dipole.F: Prettify

2014-01-31 15:58  marci73

	* [r13510] surface_dipole.F: proper location of vacuum
	  

2014-01-31 15:28  marci73

	* [r13509] surface_dipole.F: mp_sum energy%surf_dipole
	  
	  
	  -This line, and those below, will be ignored--
	  
	  M surface_dipole.F

2014-01-31 14:43  mkrack

	* [r13508] input_constants.F, input_cp2k_motion.F, motion_utils.F,
	  particle_types.F, pint_io.F, qs_loc_methods.F: Add DCD dump
	  option for an aligned cell which allows a reconstruction of
	  scaled coordinates from the DCD dump only

2014-01-31 07:09  vondele

	* [r13507] input_cp2k_dft.F, surface_dipole.F: prettify

2014-01-30 22:52  marci73

	* [r13506] bibliography.F: reference

2014-01-30 22:51  marci73

	* [r13505] OBJECTDEFS, cp_control_types.F, cp_control_utils.F,
	  input_cp2k_dft.F, qs_energy_types.F, qs_ks_methods.F, qs_scf.F,
	  qs_scf_post_gpw.F, surface_dipole.F: dipole correction for
	  surface supercell calculations (no forces yet)

2014-01-27 15:27  vondele

	* [r13501] glbopt_worker.F: workaround: fix huge bound

2014-01-27 11:58  vondele

	* [r13500] pw_grids.F: fix a few potential overflows

2014-01-24 16:38  delben

	* [r13498] mp2.F: Never free HFX buffer in case numerical RI-MP2
	  stress tensor is
	  required.

2014-01-24 14:29  delben

	* [r13497] hfx_derivatives.F, mp2.F, mp2_cphf.F, mp2_ri_grad.F,
	  qs_energy.F: RI-MP2 stress tensor (Analytical and Numerical)

2014-01-20 10:23  mkrack

	* [r13494] helium_interactions.F, qs_scf_block_davidson.F: Fix
	  typos

2014-01-18 01:25  mkrack

	* [r13493] fist_nonbond_force.F: Fix bottleneck to speedup FIST
	  runs (Joost)

2014-01-17 12:07  vondele

	* [r13492] cp2k_info.F, header.F: 2014 a little more

2014-01-17 11:30  vondele

	* [r13491] bibliography.F, cp2k_runs.F: add reference

2014-01-16 11:38  oschuett

	* [r13489] timings_report.F: Timing-report: fix mem-leak

2014-01-16 07:58  marci73

	* [r13488] cp2k_runs.F: i-Pi interface (Ceriotti)

2014-01-15 17:34  oschuett

	* [r13487] force_env_methods.F, mixed_environment_utils.F: Fix
	  crashes with missing dipoles in mixed_energy_forces (Samuel
	  Andermatt)

2014-01-15 17:17  oschuett

	* [r13486] dbcsr_lib/dbcsr_mm_sched.F: DBCSR: Fix statistics

2014-01-15 16:45  oschuett

	* [r13485] OBJECTDEFS, environment.F, list.F,
	  list__valuetype_.instantiation, list__valuetype_.template,
	  list_callstackentry.F, list_routinereport.F, list_routinestat.F,
	  list_timerenv.F, timings_base_type.F, timings_report.F,
	  timings_types.F: Timing-report: Also show routines not called on
	  first MPI-rank

2014-01-14 15:43  oschuett

	* [r13483] glbopt_master.F, glbopt_mincrawl.F: GLBOPT: Fix length
	  unit of trajectories (Samuel Andermatt)

2014-01-14 12:34  delben

	* [r13481] tmc_file_io.F: Change the status of the restart file in
	  tmc print_restart_file from NEW
	  to REPLACE

2014-01-14 11:40  delben

	* [r13480] hfx_derivatives.F, hfx_load_balance_methods.F,
	  hfx_types.F: An independent atomic_pair_list has been created for
	  HFX forces calculation,
	  this fixes problem if the HFX energy has to be computed a second
	  time
	  after the HFX forces are computed (for example in RI-MP2
	  gradients).

2014-01-13 09:50  oschuett

	* [r13478] input_cp2k_dft.F: Input Description Change

2014-01-13 09:48  oschuett

	* [r13477] input_cp2k.F, input_cp2k_thermostats.F: Input
	  Description Change (Samuel Andermatt)

2014-01-10 06:37  mkrack

	* [r13476] cp_fm_cholesky.F: Stop all processes to avoid hanging
	  runs

2014-01-08 15:26  oschuett

	* [r13475] cp_parser_methods.F, glbopt_history.F, swarm_master.F,
	  swarm_message.F: SWARM: Add timer-regions, speedup restarts

2014-01-08 10:40  oschuett

	* [r13474] bfgs_optimizer.F, cg_optimizer.F, cp_lbfgs_geo.F,
	  gopt_f_methods.F: GEO_OPT: Pipe status message through print-key.

2014-01-08 10:23  oschuett

	* [r13473] cp_lbfgs_optimizer__nametype1_.instantiation,
	  cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F: Remove
	  cp_lbfgs_optimizer__nametype1_.template, because it has only one
	  instance.

2014-01-07 15:32  oschuett

	* [r13472] glbopt_callback.F, glbopt_history.F, glbopt_input.F,
	  glbopt_master.F, glbopt_mincrawl.F, glbopt_minhop.F,
	  glbopt_types.F, glbopt_worker.F, swarm.F, swarm_input.F,
	  swarm_master.F, swarm_message.F,
	  swarm_message__nametype_.template, swarm_message_i4.F,
	  swarm_message_i4_1d.F, swarm_message_i8.F, swarm_message_i8_1d.F,
	  swarm_message_r4.F, swarm_message_r4_1d.F, swarm_message_r8.F,
	  swarm_message_r8_1d.F, swarm_message_str.F, swarm_mpi.F,
	  swarm_worker.F: SWARM: Improve Doxygen documention

2014-01-07 15:28  oschuett

	* [r13471] glbopt_input.F, glbopt_master.F, glbopt_mincrawl.F,
	  swarm_master.F: GLBOPT: Output found minima in separate
	  trajectories

2014-01-07 11:04  oschuett

	* [r13470] colvar_types.F, cp_subsys_types.F, molecule_types_new.F:
	  refactoring cp_subsys_release()

2014-01-06 15:51  delben

	* [r13469] cp2k_runs.F, ipi_driver.F, mp2_ri_gpw.F: Part of the
	  mp2_ri_gpw module OMP parallelized (gradients part)

2014-01-04 12:25  marci73

	* [r13467] OBJECTDEFS, cp2k_runs.F, input_constants.F,
	  input_cp2k.F, input_cp2k_motion.F, ipi_driver.F, sockets.c:
	  inerface for i-PI, path-integral driver of Michele Ceriotti

2014-01-01 10:56  tlaino

	* [r13466] _el_typename__list_types.template,
	  _lib__array__nametype1__sort.template, admm_methods.F,
	  admm_types.F, admm_utils.F, ai_angmom.F, ai_coulomb.F,
	  ai_coulomb_test.F, ai_derivatives.F, ai_elec_field.F,
	  ai_eri_debug.F, ai_fermi_contact.F, ai_geminals.F,
	  ai_geminals_debug.F, ai_geminals_utils.F, ai_kinetic.F,
	  ai_moments.F, ai_onecenter.F, ai_oneelectron.F, ai_os_rr.F,
	  ai_overlap3.F, ai_overlap_new.F, ai_overlap_ppl.F,
	  ai_spin_orbit.F, ai_verfc.F, al_system_dynamics.F,
	  al_system_init.F, al_system_mapping.F, al_system_types.F,
	  almo_scf.F, almo_scf_aux2_methods.F, almo_scf_aux2_types.F,
	  almo_scf_aux_types.F, almo_scf_methods.F, almo_scf_special.F,
	  almo_scf_types.F, arch_lib/ma_affinity.F, arch_lib/ma_config.F,
	  arch_lib/ma_dummy_c_bindings.F, arch_lib/ma_errors.F,
	  arch_lib/ma_kinds.F, arch_lib/ma_process_mapping.F,
	  arch_lib/ma_topology.F, arch_lib/machine_architecture.F,
	  arch_lib/machine_architecture_types.F,
	  arch_lib/machine_architecture_utils.F, atom.F, atom_basis.F,
	  atom_electronic_structure.F, atom_energy.F, atom_fit.F,
	  atom_kind_orbitals.F, atom_operators.F, atom_optimization.F,
	  atom_output.F, atom_pseudo.F, atom_types.F, atom_utils.F,
	  atom_xc.F, atomic_charges.F, atomic_kind_list_types.F,
	  atomic_kind_types.F, atoms_input.F, atprop_types.F,
	  averages_types.F, barostat_types.F, barostat_utils.F,
	  basis_set_types.F, bessel_lib.F, beta_gamma_psi.F,
	  bfgs_optimizer.F, bibliography.F, block_p_types.F, bsse.F,
	  c_mpi_calls.F, cell_opt.F, cell_opt_types.F, cell_opt_utils.F,
	  cell_types.F, cg_optimizer.F, cg_test.F, cg_utils.F,
	  colvar_methods.F, colvar_types.F, colvar_utils.F, constraint.F,
	  constraint_3x3.F, constraint_4x6.F, constraint_clv.F,
	  constraint_fxd.F, constraint_util.F, constraint_vsite.F,
	  core_ae.F, core_ppl.F, core_ppnl.F, cp2k.F, cp2k_debug.F,
	  cp2k_info.F, cp2k_runs.F, cp2k_shell.F,
	  cp__el_name__pool_types.template,
	  cp_array__nametype1__utils.template, cp_array_i4_sort.F,
	  cp_array_i8_sort.F, cp_array_i_sort.F, cp_array_i_utils.F,
	  cp_array_logical_utils.F, cp_array_r_sort.F, cp_array_r_utils.F,
	  cp_array_utils.F, cp_blacs_calls.F, cp_blacs_env.F,
	  cp_cfm_basic_linalg.F, cp_cfm_diag.F, cp_cfm_types.F,
	  cp_control_types.F, cp_control_utils.F, cp_dbcsr_cholesky.F,
	  cp_dbcsr_diag.F, cp_dbcsr_interface.F, cp_dbcsr_methods.F,
	  cp_dbcsr_operations.F, cp_dbcsr_output.F, cp_dbcsr_types.F,
	  cp_dbcsr_util.F, cp_ddapc.F, cp_ddapc_forces.F,
	  cp_ddapc_methods.F, cp_ddapc_types.F, cp_ddapc_util.F,
	  cp_error_handling.F, cp_external_control.F, cp_files.F,
	  cp_fm_basic_linalg.F, cp_fm_cholesky.F, cp_fm_diag.F,
	  cp_fm_pool_types.F, cp_fm_struct.F, cp_fm_types.F, cp_fm_vect.F,
	  cp_iter_types.F, cp_lbfgs_geo.F,
	  cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F, cp_linked_list_3d_r.F,
	  cp_linked_list__nametype1_.template, cp_linked_list_char.F,
	  cp_linked_list_fm.F, cp_linked_list_int.F,
	  cp_linked_list_logical.F, cp_linked_list_pw.F,
	  cp_linked_list_real.F, cp_linked_list_rs.F, cp_linked_list_val.F,
	  cp_linked_list_xc_deriv.F, cp_log_handling.F, cp_ma_interface.F,
	  cp_output_handling.F, cp_para_env.F, cp_para_types.F,
	  cp_parser_buffer_types.F, cp_parser_ilist_methods.F,
	  cp_parser_ilist_types.F, cp_parser_inpp_methods.F,
	  cp_parser_inpp_types.F, cp_parser_methods.F,
	  cp_parser_status_types.F, cp_parser_types.F, cp_result_methods.F,
	  cp_result_types.F, cp_subsys_methods.F, cp_subsys_types.F,
	  cp_symmetry.F, cp_units.F, cpot_types.F, csvr_system_dynamics.F,
	  csvr_system_init.F, csvr_system_mapping.F, csvr_system_types.F,
	  csvr_system_utils.F, cube_utils.F, cuda_cublas.F, cuda_memory.F,
	  cuda_profiling.F, d3_poly.F, damping_dipole_types.F,
	  dbcsr_lib/array_types.F,
	  dbcsr_lib/btree__nametype1__k__nametype2__v.template,
	  dbcsr_lib/btree_i8_k_cp2d_v.F, dbcsr_lib/btree_i8_k_dp2d_v.F,
	  dbcsr_lib/btree_i8_k_i4_v.F, dbcsr_lib/btree_i8_k_sp2d_v.F,
	  dbcsr_lib/btree_i8_k_zp2d_v.F, dbcsr_lib/dbcsr_array_i4_sort.F,
	  dbcsr_lib/dbcsr_array_i8_sort.F,
	  dbcsr_lib/dbcsr_blas_operations.F,
	  dbcsr_lib/dbcsr_block_access.F,
	  dbcsr_lib/dbcsr_block_access__nametype1_.template,
	  dbcsr_lib/dbcsr_block_access_c.F,
	  dbcsr_lib/dbcsr_block_access_d.F,
	  dbcsr_lib/dbcsr_block_access_s.F,
	  dbcsr_lib/dbcsr_block_access_z.F,
	  dbcsr_lib/dbcsr_block_buffers.F,
	  dbcsr_lib/dbcsr_block_buffers__nametype1_.template,
	  dbcsr_lib/dbcsr_block_buffers_c.F,
	  dbcsr_lib/dbcsr_block_buffers_d.F,
	  dbcsr_lib/dbcsr_block_buffers_s.F,
	  dbcsr_lib/dbcsr_block_buffers_z.F,
	  dbcsr_lib/dbcsr_block_operations.F,
	  dbcsr_lib/dbcsr_block_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_block_operations_c.F,
	  dbcsr_lib/dbcsr_block_operations_d.F,
	  dbcsr_lib/dbcsr_block_operations_s.F,
	  dbcsr_lib/dbcsr_block_operations_z.F,
	  dbcsr_lib/dbcsr_c_mpi_calls.F, dbcsr_lib/dbcsr_config.F,
	  dbcsr_lib/dbcsr_cuda_device.F, dbcsr_lib/dbcsr_cuda_devmem.F,
	  dbcsr_lib/dbcsr_cuda_event.F, dbcsr_lib/dbcsr_cuda_hostmem.F,
	  dbcsr_lib/dbcsr_cuda_hostmem__nametype1_.template,
	  dbcsr_lib/dbcsr_cuda_hostmem_c.F,
	  dbcsr_lib/dbcsr_cuda_hostmem_d.F,
	  dbcsr_lib/dbcsr_cuda_hostmem_i.F,
	  dbcsr_lib/dbcsr_cuda_hostmem_l.F,
	  dbcsr_lib/dbcsr_cuda_hostmem_r.F,
	  dbcsr_lib/dbcsr_cuda_hostmem_z.F,
	  dbcsr_lib/dbcsr_cuda_operations.F, dbcsr_lib/dbcsr_cuda_stream.F,
	  dbcsr_lib/dbcsr_data_methods.F,
	  dbcsr_lib/dbcsr_data_methods_low.F,
	  dbcsr_lib/dbcsr_data_methods_low__nametype1_.template,
	  dbcsr_lib/dbcsr_data_methods_low_c.F,
	  dbcsr_lib/dbcsr_data_methods_low_d.F,
	  dbcsr_lib/dbcsr_data_methods_low_s.F,
	  dbcsr_lib/dbcsr_data_methods_low_z.F,
	  dbcsr_lib/dbcsr_data_operations.F, dbcsr_lib/dbcsr_datatype.F,
	  dbcsr_lib/dbcsr_dist_operations.F,
	  dbcsr_lib/dbcsr_error_handling.F, dbcsr_lib/dbcsr_example_1.F,
	  dbcsr_lib/dbcsr_example_2.F, dbcsr_lib/dbcsr_example_3.F,
	  dbcsr_lib/dbcsr_index_operations.F, dbcsr_lib/dbcsr_io.F,
	  dbcsr_lib/dbcsr_iterator_operations.F,
	  dbcsr_lib/dbcsr_iterator_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_iterator_operations_c.F,
	  dbcsr_lib/dbcsr_iterator_operations_d.F,
	  dbcsr_lib/dbcsr_iterator_operations_s.F,
	  dbcsr_lib/dbcsr_iterator_operations_z.F, dbcsr_lib/dbcsr_kinds.F,
	  dbcsr_lib/dbcsr_machine.F, dbcsr_lib/dbcsr_mem_methods.F,
	  dbcsr_lib/dbcsr_message_passing.F,
	  dbcsr_lib/dbcsr_message_passing__nametype1_.template,
	  dbcsr_lib/dbcsr_message_passing_c.F,
	  dbcsr_lib/dbcsr_message_passing_d.F,
	  dbcsr_lib/dbcsr_message_passing_i.F,
	  dbcsr_lib/dbcsr_message_passing_l.F,
	  dbcsr_lib/dbcsr_message_passing_r.F,
	  dbcsr_lib/dbcsr_message_passing_z.F, dbcsr_lib/dbcsr_methods.F,
	  dbcsr_lib/dbcsr_mm_cannon.F, dbcsr_lib/dbcsr_mm_csr.F,
	  dbcsr_lib/dbcsr_mm_cudadrv.F, dbcsr_lib/dbcsr_mm_hostdrv.F,
	  dbcsr_lib/dbcsr_mm_hostdrv__nametype1_.template,
	  dbcsr_lib/dbcsr_mm_hostdrv_c.F, dbcsr_lib/dbcsr_mm_hostdrv_d.F,
	  dbcsr_lib/dbcsr_mm_hostdrv_s.F, dbcsr_lib/dbcsr_mm_hostdrv_z.F,
	  dbcsr_lib/dbcsr_mm_multrec.F, dbcsr_lib/dbcsr_mm_sched.F,
	  dbcsr_lib/dbcsr_mm_types.F, dbcsr_lib/dbcsr_mp_operations.F,
	  dbcsr_lib/dbcsr_mp_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_mp_operations_c.F,
	  dbcsr_lib/dbcsr_mp_operations_d.F,
	  dbcsr_lib/dbcsr_mp_operations_s.F,
	  dbcsr_lib/dbcsr_mp_operations_z.F, dbcsr_lib/dbcsr_operations.F,
	  dbcsr_lib/dbcsr_operations_low.F,
	  dbcsr_lib/dbcsr_operations_low__nametype1_.template,
	  dbcsr_lib/dbcsr_operations_low_c.F,
	  dbcsr_lib/dbcsr_operations_low_d.F,
	  dbcsr_lib/dbcsr_operations_low_s.F,
	  dbcsr_lib/dbcsr_operations_low_z.F,
	  dbcsr_lib/dbcsr_performance_driver.F,
	  dbcsr_lib/dbcsr_performance_multiply.F,
	  dbcsr_lib/dbcsr_plasma_interface.F, dbcsr_lib/dbcsr_ptr_util.F,
	  dbcsr_lib/dbcsr_ptr_util__nametype1_.template,
	  dbcsr_lib/dbcsr_ptr_util_c.F, dbcsr_lib/dbcsr_ptr_util_d.F,
	  dbcsr_lib/dbcsr_ptr_util_i.F, dbcsr_lib/dbcsr_ptr_util_l.F,
	  dbcsr_lib/dbcsr_ptr_util_s.F, dbcsr_lib/dbcsr_ptr_util_z.F,
	  dbcsr_lib/dbcsr_test_add.F, dbcsr_lib/dbcsr_test_driver.F,
	  dbcsr_lib/dbcsr_test_methods.F, dbcsr_lib/dbcsr_test_multiply.F,
	  dbcsr_lib/dbcsr_toollib.F, dbcsr_lib/dbcsr_transformations.F,
	  dbcsr_lib/dbcsr_types.F, dbcsr_lib/dbcsr_util.F,
	  dbcsr_lib/dbcsr_work_operations.F,
	  dbcsr_lib/dbcsr_work_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_work_operations_c.F,
	  dbcsr_lib/dbcsr_work_operations_d.F,
	  dbcsr_lib/dbcsr_work_operations_s.F,
	  dbcsr_lib/dbcsr_work_operations_z.F,
	  dbcsr_lib/dummy_c_bindings.F, dbcsr_lib/min_heap.F,
	  dbcsr_tests.F, dft_plus_u.F, dg_rho0_types.F, dg_types.F, dgs.F,
	  dict.F, dict__keytype___valuetype_.template,
	  dict_i4tuple_callstat.F, dict_str_i4.F, dimer_methods.F,
	  dimer_types.F, dimer_utils.F, distribution_1d_types.F,
	  distribution_2d_types.F, distribution_methods.F,
	  distribution_optimize.F, dkh_main.F, dm_ls_chebyshev.F,
	  dm_ls_scf.F, dm_ls_scf_curvy.F, dm_ls_scf_methods.F,
	  dm_ls_scf_qs.F, dm_ls_scf_types.F, efield_utils.F,
	  eigenvalueproblems.F, eip_environment.F, eip_environment_types.F,
	  eip_main.F, eip_silicon.F, environment.F, ep_methods.F,
	  ep_qs_methods.F, ep_qs_types.F, ep_types.F, erf_fn.F,
	  et_coupling.F, et_coupling_types.F, ewald_environment_types.F,
	  ewald_pw_methods.F, ewald_pw_types.F, ewald_spline_util.F,
	  ewalds.F, ewalds_multipole.F, ewalds_multipole_debug.F,
	  ewalds_multipole_debug.h, exclusion_types.F,
	  extended_system_dynamics.F, extended_system_init.F,
	  extended_system_mapping.F, extended_system_types.F,
	  external_potential_methods.F, external_potential_types.F,
	  f77_blas.F, f77_int_low.F, f77_interface.F, farming_methods.F,
	  farming_types.F, fermi_utils.F, fft_lib/fft_kinds.F,
	  fft_lib/fft_plan.F, fft_lib/fftsg_lib.F, fft_lib/fftw3_lib.F,
	  fft_lib/mltfftsg.F, fft_lib/mltfftsg_tools.F, fft_tools.F,
	  fist_energy_types.F, fist_environment.F,
	  fist_environment_types.F, fist_force.F, fist_intra_force.F,
	  fist_main.F, fist_neighbor_list_control.F,
	  fist_neighbor_list_types.F, fist_neighbor_lists.F,
	  fist_nonbond_env_types.F, fist_nonbond_force.F, fist_pol_scf.F,
	  force_env_methods.F, force_env_types.F, force_env_utils.F,
	  force_field_types.F, force_fields.F, force_fields_all.F,
	  force_fields_ext.F, force_fields_input.F, force_fields_util.F,
	  fp_methods.F, fp_types.F, free_energy_methods.F,
	  free_energy_types.F, ga_environment_types.F, gamma.F,
	  gauss_colloc.F, gaussian_gridlevels.F, geo_opt.F,
	  glbopt_callback.F, glbopt_history.F, glbopt_input.F,
	  glbopt_master.F, glbopt_mincrawl.F, glbopt_minhop.F,
	  glbopt_types.F, glbopt_worker.F, gle_system_dynamics.F,
	  gle_system_types.F, global_types.F, gopt_f77_methods.F,
	  gopt_f77_methods.h, gopt_f_methods.F, gopt_f_types.F,
	  gopt_param_types.F, graphcon.F, harris_energy_types.F,
	  harris_env_types.F, harris_force.F, harris_force_types.F,
	  harris_functional.F, hartree_local_methods.F,
	  hartree_local_types.F, header.F, helium_common.F,
	  helium_interactions.F, helium_io.F, helium_methods.F,
	  helium_sampling.F, helium_types.F, hfx_admm_utils.F,
	  hfx_communication.F, hfx_compression_core_methods.F,
	  hfx_compression_methods.F, hfx_contract_block.F,
	  hfx_contraction_methods.F, hfx_derivatives.F,
	  hfx_energy_potential.F, hfx_helpers.F, hfx_libint_interface.F,
	  hfx_libint_wrapper.F, hfx_libint_wrapper_types.F,
	  hfx_load_balance_methods.F, hfx_pair_list_methods.F,
	  hfx_ri_gemopt.F, hfx_ri_methods.F, hfx_screening_methods.F,
	  hfx_types.F, input_constants.F, input_cp2k.F, input_cp2k_almo.F,
	  input_cp2k_atom.F, input_cp2k_atprop.F, input_cp2k_barostats.F,
	  input_cp2k_binary_restarts.F, input_cp2k_check.F,
	  input_cp2k_colvar.F, input_cp2k_constraints.F, input_cp2k_dft.F,
	  input_cp2k_distribution.F, input_cp2k_eip.F,
	  input_cp2k_force_eval.F, input_cp2k_free_energy.F,
	  input_cp2k_hfx.F, input_cp2k_ls.F, input_cp2k_mixed.F,
	  input_cp2k_mm.F, input_cp2k_motion.F, input_cp2k_mp2.F,
	  input_cp2k_poisson.F, input_cp2k_properties_dft.F,
	  input_cp2k_qmmm.F, input_cp2k_resp.F, input_cp2k_restarts.F,
	  input_cp2k_rsgrid.F, input_cp2k_subsys.F,
	  input_cp2k_thermostats.F, input_cp2k_tmc.F, input_cp2k_vib.F,
	  input_cp2k_xc.F, input_enumeration_types.F,
	  input_keyword_types.F, input_optimize_basis.F,
	  input_optimize_input.F, input_parsing.F, input_section_types.F,
	  input_val_types.F, integrator.F, integrator_utils.F,
	  iterate_matrix.F, k290.F, kahan_sum.F, kg_correction.F,
	  kg_environment.F, kg_environment_types.F, kg_min_heap.F,
	  kg_vertex_coloring_methods.F, kinds.F, lapack.F, lazy.F,
	  lebedev.F, lgrid_types.F, lib/lib_kinds.F, library_tests.F,
	  linear_systems.F, list.F, list__valuetype_.template,
	  list_callstackentry.F, list_routinestat.F, list_timerenv.F,
	  lri_environment_methods.F, lri_environment_types.F, machine.F,
	  machine_absoft.F, machine_aix.F, machine_cce.F, machine_dec.F,
	  machine_g95.F, machine_gfortran.F, machine_intel.F,
	  machine_irix.F, machine_nag.F, machine_pgi.F, machine_sun.F,
	  machine_sx.F, machine_t3e.F, machine_xt3.F, machine_xt5.F,
	  manybody_eam.F, manybody_potential.F, manybody_siepmann.F,
	  manybody_tersoff.F, mathconstants.F, mathlib.F, mc_control.F,
	  mc_coordinates.F, mc_ensembles.F, mc_environment_types.F,
	  mc_ge_moves.F, mc_misc.F, mc_move_control.F, mc_moves.F,
	  mc_run.F, mc_types.F, md_conserved_quantities.F, md_ener_types.F,
	  md_energies.F, md_environment_types.F, md_run.F, md_util.F,
	  md_vel_utils.F, mdctrl_methods.F, mdctrl_types.F,
	  memory_utilities.F, message_passing.F, metadynamics.F,
	  metadynamics_types.F, metadynamics_utils.F, minimax.F,
	  mixed_energy_types.F, mixed_environment.F,
	  mixed_environment_types.F, mixed_environment_utils.F,
	  mixed_main.F, mm_collocate_potential.F, mm_mapping_library.F,
	  mod.header, mode_selective.F, mol_force.F,
	  mol_kind_new_list_types.F, mol_new_list_types.F, molden_utils.F,
	  molecular_states.F, molecule_kind_types.F, molecule_types_new.F,
	  molsym.F, moments_utils.F, motion_utils.F, mp2.F, mp2_cphf.F,
	  mp2_direct_method.F, mp2_gpw.F, mp2_laplace.F,
	  mp2_optimize_ri_basis.F, mp2_ri_gpw.F, mp2_ri_grad.F,
	  mp2_ri_grad_util.F, mp2_ri_libint.F, mp2_setup.F, mp2_types.F,
	  mt_util.F, mulliken.F, multipole_types.F, neb_io.F,
	  neb_md_utils.F, neb_methods.F, neb_opt_utils.F, neb_types.F,
	  neb_utils.F, optbas_fenv_manipulation.F, optbas_opt_utils.F,
	  optimize_basis.F, optimize_basis_types.F, optimize_basis_utils.F,
	  optimize_input.F, orbital_pointers.F, orbital_symbols.F,
	  orbital_transformation_matrices.F, pair_potential.F,
	  pair_potential_coulomb.F, pair_potential_types.F,
	  pair_potential_util.F, parallel_rng_types.F,
	  particle_list_types.F, particle_types.F, paw_proj_set_types.F,
	  periodic_table.F, physcon.F, pint_gle.F, pint_io.F,
	  pint_methods.F, pint_normalmode.F, pint_public.F, pint_staging.F,
	  pint_transformations.F, pint_types.F, pme.F, pme_tools.F,
	  population_analyses.F, powell.F, preconditioner.F,
	  preconditioner_types.F, ps_wavelet_base.F, ps_wavelet_fft3d.F,
	  ps_wavelet_kernel.F, ps_wavelet_scaling_function.F,
	  ps_wavelet_types.F, ps_wavelet_util.F, pw_env_methods.F,
	  pw_env_types.F, pw_grid_info.F, pw_grid_types.F, pw_grids.F,
	  pw_methods.F, pw_methods_cuda.F, pw_poisson_methods.F,
	  pw_poisson_types.F, pw_pool_types.F, pw_spline_utils.F,
	  pw_types.F, qmmm_elpot.F, qmmm_ff_fist.F, qmmm_gaussian_data.F,
	  qmmm_gaussian_init.F, qmmm_gaussian_input.F,
	  qmmm_gaussian_types.F, qmmm_gpw_energy.F, qmmm_gpw_forces.F,
	  qmmm_image_charge.F, qmmm_init.F, qmmm_links_methods.F,
	  qmmm_main.F, qmmm_per_elpot.F, qmmm_pw_grid.F, qmmm_se_energy.F,
	  qmmm_se_forces.F, qmmm_topology_util.F, qmmm_types.F,
	  qmmm_util.F, qs_block_davidson_types.F, qs_charges_types.F,
	  qs_collocate_density.F, qs_conductivity.F, qs_core_energies.F,
	  qs_core_hamiltonian.F, qs_density_mixing_types.F,
	  qs_dftb_coulomb.F, qs_dftb_dispersion.F, qs_dftb_matrices.F,
	  qs_dftb_parameters.F, qs_dftb_types.F, qs_dftb_utils.F,
	  qs_diis.F, qs_diis_types.F, qs_dispersion_nonloc.F,
	  qs_dispersion_pairpot.F, qs_dispersion_types.F,
	  qs_efield_berry.F, qs_elec_field.F, qs_electric_field_gradient.F,
	  qs_energy.F, qs_energy_types.F, qs_energy_utils.F,
	  qs_environment.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_epr_hyp.F, qs_external_density.F,
	  qs_external_potential.F, qs_fermi_contact.F, qs_force.F,
	  qs_force_types.F, qs_gapw_densities.F, qs_geminals.F,
	  qs_grid_atom.F, qs_gspace_mixing.F, qs_harmonics_atom.F,
	  qs_initial_guess.F, qs_integrate_potential.F,
	  qs_integrate_potential_low.F, qs_interactions.F, qs_kinetic.F,
	  qs_kpp1_env_methods.F, qs_kpp1_env_types.F,
	  qs_ks_apply_restraints.F, qs_ks_atom.F, qs_ks_methods.F,
	  qs_ks_qmmm_methods.F, qs_ks_qmmm_types.F, qs_ks_types.F,
	  qs_ks_utils.F, qs_linres_atom_current.F, qs_linres_current.F,
	  qs_linres_current_utils.F, qs_linres_epr_nablavks.F,
	  qs_linres_epr_ownutils.F, qs_linres_epr_utils.F,
	  qs_linres_issc_utils.F, qs_linres_methods.F, qs_linres_module.F,
	  qs_linres_nmr_epr_common_utils.F, qs_linres_nmr_shift.F,
	  qs_linres_nmr_utils.F, qs_linres_op.F, qs_linres_polar_utils.F,
	  qs_linres_types.F, qs_loc_control.F, qs_loc_methods.F,
	  qs_loc_molecules.F, qs_loc_types.F, qs_loc_utils.F,
	  qs_local_rho_types.F, qs_localization_methods.F, qs_main.F,
	  qs_matrix_pools.F, qs_mo_methods.F, qs_mo_types.F,
	  qs_modify_pab_block.F, qs_moments.F, qs_neighbor_list_types.F,
	  qs_neighbor_lists.F, qs_oce_methods.F, qs_oce_types.F,
	  qs_operators_ao.F, qs_ot.F, qs_ot_eigensolver.F,
	  qs_ot_minimizer.F, qs_ot_scf.F, qs_ot_types.F, qs_outer_scf.F,
	  qs_overlap.F, qs_p_env_methods.F, qs_p_env_types.F,
	  qs_p_sparse_psi.F, qs_pdos.F, qs_period_efield_types.F,
	  qs_resp.F, qs_rho0_ggrid.F, qs_rho0_methods.F, qs_rho0_types.F,
	  qs_rho_atom_methods.F, qs_rho_atom_types.F, qs_rho_methods.F,
	  qs_rho_types.F, qs_scf.F, qs_scf_block_davidson.F,
	  qs_scf_diagonalization.F, qs_scf_initialization.F,
	  qs_scf_lanczos.F, qs_scf_loop_utils.F, qs_scf_methods.F,
	  qs_scf_output.F, qs_scf_post_dftb.F, qs_scf_post_gpw.F,
	  qs_scf_post_scptb.F, qs_scf_post_se.F, qs_scf_types.F,
	  qs_spin_orbit.F, qs_tddfpt_eigensolver.F, qs_tddfpt_module.F,
	  qs_tddfpt_types.F, qs_tddfpt_utils.F, qs_util.F, qs_vxc.F,
	  qs_vxc_atom.F, qs_wf_history_methods.F, qs_wf_history_types.F,
	  realspace_grid_cube.F, realspace_grid_types.F,
	  reference_manager.F, reftraj_types.F, reftraj_util.F,
	  rel_control_types.F, replica_methods.F, replica_types.F,
	  restraint.F, ri_environment_types.F, rmsd.F, rpa_communication.F,
	  rpa_ri_gpw.F, rt_make_propagators.F, rt_matrix_exp.F,
	  rt_propagation.F, rt_propagation_methods.F,
	  rt_propagation_output.F, rt_propagation_types.F,
	  rt_propagation_utils.F, rt_propagator_init.F, rtp_admm_methods.F,
	  s_square_methods.F, sap_kind_types.F, scf_control_types.F,
	  scp_coeff_types.F, scp_delta_fock_matrix.F, scp_diis_utils.F,
	  scp_dispersion.F, scp_energy_types.F, scp_environment.F,
	  scp_environment_types.F, scp_fock_matrix_integrals.F,
	  scp_force_types.F, scp_nddo_utils.F, scptb_core_interactions.F,
	  scptb_core_matrix.F, scptb_ks_matrix.F, scptb_parameters.F,
	  scptb_types.F, scptb_utils.F, se_core_core.F, se_core_matrix.F,
	  se_fock_matrix.F, se_fock_matrix_control.F,
	  se_fock_matrix_coulomb.F, se_fock_matrix_coulomb_ga.F,
	  se_fock_matrix_coulomb_mpi.F, se_fock_matrix_dbg.F,
	  se_fock_matrix_exchange.F, se_fock_matrix_ga.F,
	  se_fock_matrix_integrals.F, se_fock_matrix_mpi.F, se_ga_tools.F,
	  semi_empirical_expns3_methods.F, semi_empirical_expns3_types.F,
	  semi_empirical_int3_utils.F, semi_empirical_int_ana.F,
	  semi_empirical_int_arrays.F, semi_empirical_int_debug.F,
	  semi_empirical_int_debug.h, semi_empirical_int_gks.F,
	  semi_empirical_int_num.F, semi_empirical_int_utils.F,
	  semi_empirical_integrals.F, semi_empirical_mpole_methods.F,
	  semi_empirical_mpole_types.F, semi_empirical_par_utils.F,
	  semi_empirical_parameters.F, semi_empirical_store_int_types.F,
	  semi_empirical_types.F, semi_empirical_utils.F, shell_opt.F,
	  shell_potential_types.F, simpar_methods.F, simpar_types.F,
	  soft_basis_set.F, spherical_harmonics.F, splines_methods.F,
	  splines_types.F, spme.F, statistical_methods.F, stm_images.F,
	  sto_ng.F, string_table.F, string_utilities.F,
	  structure_factor_types.F, structure_factors.F, subcell_types.F,
	  swarm.F, swarm_input.F, swarm_master.F, swarm_message.F,
	  swarm_mpi.F, swarm_worker.F, tamc_run.F, taper_types.F,
	  task_list_methods.F, task_list_types.F, termination.F,
	  thermal_region_types.F, thermal_region_utils.F,
	  thermostat_mapping.F, thermostat_methods.F, thermostat_types.F,
	  thermostat_utils.F, timings.F, timings_base_type.F,
	  timings_report.F, timings_types.F, tmc_analysis.F,
	  tmc_analysis_types.F, tmc_calculations.F, tmc_cancelation.F,
	  tmc_dot_tree.F, tmc_file_io.F, tmc_master.F, tmc_messages.F,
	  tmc_move_handle.F, tmc_move_types.F, tmc_moves.F, tmc_setup.F,
	  tmc_stati.F, tmc_tree_acceptance.F, tmc_tree_build.F,
	  tmc_tree_references.F, tmc_tree_search.F, tmc_tree_types.F,
	  tmc_types.F, tmc_utils.F, tmc_worker.F, topology.F,
	  topology_amber.F, topology_cif.F, topology_connectivity_util.F,
	  topology_constraint_util.F, topology_coordinate_util.F,
	  topology_cp2k.F, topology_generate_util.F, topology_gromos.F,
	  topology_input.F, topology_multiple_unit_cell.F, topology_pdb.F,
	  topology_psf.F, topology_types.F, topology_util.F,
	  topology_xtl.F, topology_xyz.F, util.F,
	  velocity_verlet_control.F, vibrational_analysis.F,
	  virial_methods.F, virial_types.F, wannier_states.F,
	  wannier_states_types.F, whittaker.F, wiener_process.F,
	  xas_control.F, xas_env_types.F, xas_methods.F, xas_restart.F,
	  xas_tp_scf.F, xc.F, xc_adiabatic_methods.F, xc_adiabatic_utils.F,
	  xc_atom.F, xc_b97.F, xc_cs1.F, xc_derivative_desc.F,
	  xc_derivative_set_types.F, xc_derivative_types.F,
	  xc_derivatives.F, xc_exchange_gga.F, xc_functionals_utilities.F,
	  xc_hcth.F, xc_ke_gga.F, xc_libxc.F, xc_lyp.F, xc_lyp_adiabatic.F,
	  xc_optx.F, xc_pade.F, xc_pbe.F, xc_perdew86.F, xc_perdew_wang.F,
	  xc_perdew_zunger.F, xc_pot_saop.F, xc_rho_cflags_types.F,
	  xc_rho_set_types.F, xc_tfw.F, xc_thomas_fermi.F, xc_tpss.F,
	  xc_vwn.F, xc_xalpha.F, xc_xbecke88.F, xc_xbecke88_long_range.F,
	  xc_xbecke88_lr_adiabatic.F, xc_xbecke_roussel.F,
	  xc_xbr_pbe_lda_hole_t_c_lr.F, xc_xlda_hole_t_c_lr.F,
	  xc_xpbe_hole_t_c_lr.F, xc_xwpbe.F, xray_diffraction.F: 2014

2013-12-23 15:31  mkrack

	* [r13463] cp_units.F, physcon.F: Fix unit descriptions; add force
	  unit kind

2013-12-18 17:51  oschuett

	* [r13461] input_cp2k_dft.F: Input Description Change

2013-12-18 16:51  mkrack

	* [r13460] xas_env_types.F, xas_methods.F: Prettify

2013-12-18 16:25  marci73

	* [r13458] input_cp2k_dft.F, molecular_states.F, qs_loc_utils.F,
	  qs_localization_methods.F, qs_mo_types.F, xas_control.F,
	  xas_env_types.F, xas_methods.F, xas_tp_scf.F: fixed problem in
	  x-ray emission calculations

2013-12-18 14:59  mkrack

	* [r13457] input_cp2k_colvar.F, input_cp2k_constraints.F,
	  input_cp2k_dft.F, input_cp2k_free_energy.F, input_cp2k_mixed.F,
	  input_cp2k_mm.F, input_cp2k_motion.F, input_cp2k_subsys.F,
	  input_cp2k_thermostats.F: Fix usage for the _DEFAULT_KEYWORD_
	  entries which are not automatically handled.

2013-12-18 14:19  vondele

	* [r13456] OBJECTDEFS, hfx_derivatives.F, input_cp2k_mp2.F, mp2.F,
	  mp2_cphf.F, mp2_gpw.F, mp2_optimize_ri_basis.F, mp2_ri_gpw.F,
	  mp2_ri_grad.F, mp2_ri_grad_util.F, mp2_setup.F, mp2_types.F,
	  qs_collocate_density.F, qs_energy_utils.F,
	  qs_environment_types.F, qs_force.F, qs_force_types.F: Beta
	  version of RI-MP2 gradients (Mauro).

2013-12-18 12:39  mkrack

	* [r13454] input_cp2k_dft.F, input_cp2k_hfx.F, input_cp2k_ls.F,
	  input_cp2k_mm.F, input_cp2k_motion.F, input_cp2k_mp2.F,
	  input_cp2k_xc.F: Replace "<" where needed

2013-12-17 16:26  mkrack

	* [r13451] input_keyword_types.F: Keep case here and handle it at
	  the XSLT level

2013-12-17 15:30  vondele

	* [r13449] input_cp2k_motion.F: fix lone_keyword default for
	  USE_MODEL_HESSIAN

2013-12-16 10:29  oschuett

	* [r13447] input_cp2k_dft.F, input_cp2k_motion.F: Input Description
	  Change (Samuel Andermatt)

2013-12-10 19:22  oschuett

	* [r13438] glbopt_history.F: GLBOPT: Fix history lookup

2013-12-09 19:40  vondele

	* [r13433] dbcsr_lib/dbcsr_mm_cannon.F: omp 3.1 workaround

2013-12-09 14:41  oschuett

	* [r13428] qs_moments.F: Add regtest for dipole calculation with
	  linear scaling code (Samuel Andermatt)

2013-12-09 10:56  tlaino

	* [r13427] force_env_methods.F, qmmm_util.F: wrap and unwrap (for
	  adaptive QMMM) - patch04

2013-12-09 08:28  tlaino

	* [r13426] cp_subsys_methods.F, qmmm_main.F,
	  topology_coordinate_util.F: adding the "ignore_outside_box"
	  argument to few calls - patch03

2013-12-07 12:55  vondele

	* [r13425] almo_scf_aux2_methods.F: fix possible modification of
	  look indices.

2013-12-06 20:41  vondele

	* [r13424] ai_verfc.F, cp_dbcsr_operations.F, cp_dbcsr_util.F,
	  distribution_optimize.F, ewalds.F, fft_tools.F, glbopt_master.F,
	  glbopt_mincrawl.F, helium_methods.F, hfx_load_balance_methods.F,
	  integrator.F, qs_gspace_mixing.F, qs_ks_methods.F,
	  qs_localization_methods.F, spme.F: correct a couple of places
	  that use single precision instead of double precision

2013-12-06 18:34  tlaino

	* [r13423] input_constants.F, input_cp2k_qmmm.F, qmmm_init.F,
	  qmmm_main.F, qmmm_types.F, qmmm_util.F: patch 02: new QMMM
	  centering syntax

2013-12-06 16:47  fschiff

	* [r13421] optimize_basis_types.F: fix missing dp for 2 reals

2013-12-06 14:51  vondele

	* [r13420] dm_ls_scf_methods.F, iterate_matrix.F, library_tests.F:
	  take typical clock resolution into account

2013-12-06 13:25  tlaino

	* [r13418] force_env_methods.F, force_env_types.F,
	  md_conserved_quantities.F, md_energies.F, qmmm_main.F,
	  qmmm_types.F, qmmm_util.F: patch01: do_force_mixing refactoring +
	  bug fix (restoring correct behaviour of QMMM walls - broken long
	  time ago)

2013-12-06 12:54  mandes

	* [r13417] input_cp2k_tmc.F, tmc_master.F, tmc_setup.F: TMC restart
	  file corrected:
	  the frequency handling and error output is improved

2013-12-06 10:15  oschuett

	* [r13416] glbopt_history.F: GLBOPT: Avoid division by zero

2013-12-06 07:08  vondele

	* [r13414] machine_gfortran.F: by default report resident memory

2013-12-06 06:59  tlaino

	* [r13413] cp_ma_interface.F, tmc_move_handle.F: wrong logic :
	  assertion never executed

2013-12-05 16:11  tlaino

	* [r13411] swarm_message__nametype_.instantiation,
	  swarm_message__nametype_.template, swarm_message_i4.F,
	  swarm_message_i4_1d.F, swarm_message_i8.F, swarm_message_i8_1d.F,
	  swarm_message_r4.F, swarm_message_r4_1d.F, swarm_message_r8.F,
	  swarm_message_r8_1d.F, swarm_message_str.F: remove INTENT(OUT)
	  attribute for POINTERs - check ASSOCIATED() -> fails

2013-12-05 14:49  vondele

	* [r13410] hfx_energy_potential.F: add a m_flush to the HFX output

2013-12-05 14:48  vondele

	* [r13409] dm_ls_scf.F: prettify

2013-12-05 14:47  vondele

	* [r13408] tmc_worker.F: prettify

2013-12-05 13:54  mandes

	* [r13406] tmc_master.F, tmc_move_handle.F, tmc_moves.F,
	  tmc_worker.F: TMC: add check for molecule information when
	  molecule move selected

2013-12-05 10:25  oschuett

	* [r13404] dm_ls_scf.F, qs_moments.F: Allow calculation of dipoles
	  with linear scaling code (Samuel Andermatt)

2013-12-05 10:02  oschuett

	* [r13403] input_cp2k_qmmm.F: Input Description Change

2013-12-05 09:31  tlaino

	* [r13400] lebedev.F: initialize pointers

2013-12-05 07:20  vondele

	* [r13399] almo_scf.F, bibliography.F, input_cp2k_almo.F: add almo
	  reference

2013-12-05 07:20  vondele

	* [r13398] qs_linres_methods.F: prettify

2013-12-04 14:30  marci73

	* [r13396] qs_linres_methods.F: deallocate

2013-12-04 11:04  tlaino

	* [r13395] atom_output.F, swarm_master.F, swarm_message.F,
	  swarm_mpi.F: do not start a write statement with a comma
	  do not use X descriptor without an integer specification
	  do not use "imaginary" abort() calls

2013-12-03 14:56  ibethune

	* [r13390] core_ppnl.F: OpenMP for build_core_ppnl() (Fiona Reid,
	  PRACE)

2013-12-03 10:39  marci73

	* [r13387] OBJECTDEFS, input_cp2k_dft.F, qs_energy_utils.F,
	  qs_external_density.F, qs_ks_utils.F, qs_linres_methods.F: ZMP
	  method: read external density

2013-12-03 09:13  marci73

	* [r13384] qs_linres_polar_utils.F: fix raman output

2013-12-03 08:06  marci73

	* [r13383] qs_linres_polar_utils.F: remove dbg comments

2013-12-03 07:54  marci73

	* [r13382] qs_linres_op.F, qs_linres_polar_utils.F: linear response
	  : raman output (Sandra)

2013-12-03 07:48  marci73

	* [r13380] atom_kind_orbitals.F, cp_control_types.F,
	  cp_control_utils.F, input_cp2k_dft.F, qs_energy_utils.F,
	  qs_environment_methods.F, qs_environment_types.F,
	  qs_ks_methods.F, qs_ks_utils.F: ZMP method, second part
	  (Barborini, Varsano, Guidoni)

2013-12-02 19:24  vondele

	* [r13379] hfx_types.F: fix a corner case where roundoff would lead
	  to a wrong number of cells being employed, depending on compiler
	  optimization.

2013-12-02 12:43  mandes

	* [r13378] input_cp2k_tmc.F, tmc_calculations.F, tmc_move_handle.F,
	  tmc_moves.F, tmc_setup.F, tmc_types.F: TMC: volume move
	  selectable rescaling atomwise or moleculewise (using
	  the center of mass)

2013-11-29 14:07  oschuett

	* [r13376] swarm_mpi.F: SWARM: fix leak

2013-11-29 13:28  vondele

	* [r13375] dbcsr_lib/dbcsr_data_operations.F: fix data race

2013-11-29 10:53  ibethune

	* [r13373] swarm_message.F: Fix format descriptors to keep ifort
	  happy (Fiona Reid, PRACE)

2013-11-28 20:54  mkrack

	* [r13371] pw_methods.F, termination.F: Provide more info after
	  allocation failure

2013-11-28 18:01  oschuett

	* [r13369] swarm.F, swarm_mpi.F: SWARM: fix leaks

2013-11-28 14:28  oschuett

	* [r13368] glbopt_history.F, glbopt_mincrawl.F, glbopt_minhop.F:
	  SWARM: Explicitly allocate lhs

2013-11-28 11:42  oschuett

	* [r13367] glbopt_mincrawl.F, glbopt_minhop.F, glbopt_worker.F,
	  swarm_master.F, swarm_message.F,
	  swarm_message__nametype_.instantiation,
	  swarm_message__nametype_.template, swarm_message_i4.F,
	  swarm_message_i4_1d.F, swarm_message_i8.F, swarm_message_i8_1d.F,
	  swarm_message_r4.F, swarm_message_r4_1d.F, swarm_message_r8.F,
	  swarm_message_r8_1d.F, swarm_message_str.F: SWARM: Replace
	  ALLOCATABLE arguments with POINTERs

2013-11-28 09:53  mkrack

	* [r13366] cp2k_debug.F: Avoid division by zero

2013-11-28 09:37  oschuett

	* [r13365] swarm_message.F: SWARM: Replace TRANSFER with own
	  conversion routines

2013-11-27 15:55  oschuett

	* [r13363] environment.F, reference_manager.F: Bibliography:
	  Collect citations from all ranks

2013-11-27 15:18  oschuett

	* [r13362] glbopt_input.F: GLBOPT: Add citation for Goedecker2004
	  also to input section.

2013-11-27 15:11  oschuett

	* [r13361] glbopt_master.F: GLBOPT: Add regtests

2013-11-27 13:30  oschuett

	* [r13360] bibliography.F, glbopt_minhop.F: GLBOPT: Add citation
	  for Goedecker2004

2013-11-27 13:03  oschuett

	* [r13359] glbopt_history.F, glbopt_input.F, glbopt_mincrawl.F,
	  glbopt_minhop.F: GLBOPT: Add keywords for controlling comparison
	  of minima.

2013-11-27 12:12  oschuett

	* [r13358] glbopt_mincrawl.F, glbopt_minhop.F: SWARM: fix format
	  descriptors

2013-11-27 12:05  oschuett

	* [r13357] ai_overlap3.F, almo_scf.F, almo_scf_aux2_methods.F,
	  almo_scf_aux2_types.F, almo_scf_aux_types.F, almo_scf_methods.F,
	  almo_scf_special.F, almo_scf_types.F, core_ppl.F,
	  ewalds_multipole_debug.h, glbopt_callback.F, glbopt_history.F,
	  glbopt_input.F, glbopt_master.F, glbopt_mincrawl.F,
	  glbopt_minhop.F, glbopt_types.F, glbopt_worker.F,
	  gopt_f77_methods.h, lri_environment_methods.F,
	  lri_environment_types.F, mod.header, qs_linres_polar_utils.F,
	  rpa_communication.F, semi_empirical_int_debug.h, swarm.F,
	  swarm_input.F, swarm_message.F, swarm_mpi.F, swarm_worker.F,
	  tmc_calculations.F, tmc_cancelation.F, tmc_dot_tree.F,
	  tmc_file_io.F, tmc_master.F, tmc_messages.F, tmc_move_handle.F,
	  tmc_move_types.F, tmc_moves.F, tmc_setup.F, tmc_stati.F,
	  tmc_tree_acceptance.F, tmc_tree_build.F, tmc_tree_references.F,
	  tmc_tree_search.F, tmc_tree_types.F, tmc_types.F, tmc_utils.F,
	  tmc_worker.F: Set year in copyright banners to 2013

2013-11-27 11:45  oschuett

	* [r13356] glbopt_history.F, swarm.F, swarm_master.F: SWARM:
	  Convert some ALLOCATABLEs to POINTERs to make g95 happy

2013-11-26 18:02  oschuett

	* [r13355] OBJECTDEFS, cp2k_runs.F, glbopt_callback.F,
	  glbopt_history.F, glbopt_input.F, glbopt_master.F,
	  glbopt_mincrawl.F, glbopt_minhop.F, glbopt_types.F,
	  glbopt_worker.F, input_constants.F, input_cp2k.F,
	  mdctrl_methods.F, mdctrl_types.F, swarm.F, swarm_input.F,
	  swarm_master.F, swarm_message.F,
	  swarm_message__nametype_.instantiation,
	  swarm_message__nametype_.template, swarm_message_i4.F,
	  swarm_message_i4_1d.F, swarm_message_i8.F, swarm_message_i8_1d.F,
	  swarm_message_r4.F, swarm_message_r4_1d.F, swarm_message_r8.F,
	  swarm_message_r8_1d.F, swarm_message_str.F, swarm_mpi.F,
	  swarm_worker.F: New Feature: Parallel global geometry
	  optimization based on novel swarm-framework.

2013-11-26 17:23  vondele

	* [r13354] dbcsr_lib/dbcsr_data_methods.F: typo fix last commit

2013-11-26 17:21  vondele

	* [r13353] dbcsr_lib/dbcsr_data_methods.F: fix a data race on
	  getting the matrix id

2013-11-26 17:20  vondele

	* [r13352] dbcsr_lib/dbcsr_mm_cannon.F: fix a data race, requires
	  OMP 3.1

2013-11-26 17:07  vondele

	* [r13351] dbcsr_lib/dbcsr_mm_cannon.F: fix OMP data race on init

2013-11-26 16:25  oschuett

	* [r13349] OBJECTDEFS: sort OBJECTDEFS

2013-11-26 15:34  oschuett

	* [r13348] OBJECTDEFS, md_run.F, mdctrl_methods.F, mdctrl_types.F:
	  MD: Add generic external control mechanism

2013-11-26 15:08  oschuett

	* [r13347] timings_report.F: TIMINGS: Allow printing of regions
	  with 0% cpu-time

2013-11-26 14:59  oschuett

	* [r13346] geo_opt.F: GEO_OPT: Make reset of STEP_START_VAL
	  optional

2013-11-26 14:50  oschuett

	* [r13345] bfgs_optimizer.F: BFGS: Add safeguard for
	  choose_eigv_solver()

2013-11-25 12:26  mkrack

	* [r13343] cp2k_debug.F: Optionally be also permisse for the stress
	  tensor debugging

2013-11-23 05:56  mkrack

	* [r13342] cp2k_debug.F, force_env_methods.F: Fix logic to avoid
	  printout of misleading warnings

2013-11-22 20:43  mkrack

	* [r13341] atom_electronic_structure.F, atom_energy.F,
	  atom_output.F, atom_utils.F, atom_xc.F, input_cp2k_atom.F:
	  Prettify

2013-11-22 16:40  marci73

	* [r13340] atom_electronic_structure.F, atom_energy.F,
	  atom_output.F, atom_types.F, atom_utils.F, atom_xc.F,
	  bibliography.F, input_constants.F, input_cp2k_atom.F: ZMP
	  exchange-correlation potential (first part) : Varsano, Barborini,
	  Guidoni

2013-11-22 16:36  marci73

	* [r13339] cp_fm_diag.F: info control variable

2013-11-22 16:12  vondele

	* [r13337] bibliography.F, input_cp2k_motion.F: add a QS respa
	  testcase and some references.

2013-11-20 19:37  mkrack

	* [r13334] cp2k_debug.F, input_cp2k.F, termination.F: Revision of
	  cp2k_debug

2013-11-20 18:09  mkrack

	* [r13333] cp_fm_diag.F, dbcsr_lib/dbcsr_block_operations.F,
	  environment.F: Prettify

2013-11-20 15:13  oschuett

	* [r13332] input_cp2k.F: Input Description Change (Iain Bethune)

2013-11-19 15:07  marci73

	* [r13326] cp_fm_diag.F, environment.F, global_types.F,
	  input_constants.F, input_cp2k.F: ELPA is out, it has to be linked
	  as external library
	  input keyword to choose the diagonalization library
	  syevd of scalapack is default, if the preferred libary is not
	  available, syevd is used

2013-11-14 17:38  vondele

	* [r13324] dbcsr_lib/dbcsr_block_operations.F: avoid a timeset in
	  clear0 as long as it can be called on an atomic block basis

2013-11-14 16:08  dorotheagolze

	* [r13323] bibliography.F, input_cp2k_qmmm.F, qmmm_main.F: Add
	  citation for image charges

2013-11-14 09:04  mkrack

	* [r13322] input_cp2k_vib.F: Fix docu

2013-11-13 20:40  ibethune

	* [r13321] core_ppl.F, qs_neighbor_list_types.F: OpenMP for
	  build_core_ppl. (Fiona Reid, Adam Carter, PRACE)

2013-11-13 20:06  vondele

	* [r13320] dbcsr_lib/dbcsr_util.F: turn warning into fatal on
	  verify failures

2013-11-13 13:43  mkrack

	* [r13319] input_cp2k_dft.F: Fix typo

2013-11-11 13:53  oschuett

	* [r13316] dbcsr_lib/dbcsr_mm_cudadrv.F: DBCSR: Transfer only
	  filled part of stack-buffers to GPU

2013-11-11 11:29  oschuett

	* [r13313] dbcsr_lib/dbcsr_cuda_stream.F: DBCSR: Fix flag
	  __HAS_NO_CUDA_STREAM_PRIORITIES

2013-11-11 09:39  oschuett

	* [r13311] dbcsr_lib/dbcsr_mm_cannon.F,
	  kg_vertex_coloring_methods.F: prettify

2013-11-11 09:19  oschuett

	* [r13310] kg_vertex_coloring_methods.F: Kim-Gordon: Decrease total
	  number of colors via local color swaps (Samuel Andermatt)

2013-11-10 20:08  vondele

	* [r13309] dbcsr_lib/dbcsr_mm_cannon.F: remove unnecessary fill
	  guess

2013-11-10 16:22  vondele

	* [r13308] dbcsr_lib/dbcsr_mm_cannon.F, dbcsr_lib/dbcsr_mm_csr.F,
	  dbcsr_lib/dbcsr_mm_multrec.F: remove write-only variable

2013-11-10 16:15  vondele

	* [r13307] dbcsr_tests.F: flush

2013-11-09 07:09  mkrack

	* [r13304] dbcsr_lib/dbcsr_cuda_stream.F: Workaround for g95

2013-11-08 20:26  vondele

	* [r13303] dbcsr_lib/dbcsr_message_passing__nametype1_.template,
	  dbcsr_lib/dbcsr_message_passing_c.F,
	  dbcsr_lib/dbcsr_message_passing_d.F,
	  dbcsr_lib/dbcsr_message_passing_i.F,
	  dbcsr_lib/dbcsr_message_passing_l.F,
	  dbcsr_lib/dbcsr_message_passing_r.F,
	  dbcsr_lib/dbcsr_message_passing_z.F: fix typo

2013-11-08 14:50  oschuett

	* [r13298] dbcsr_lib/dbcsr_message_passing__nametype1_.template,
	  dbcsr_lib/dbcsr_message_passing_c.F,
	  dbcsr_lib/dbcsr_message_passing_i.F,
	  dbcsr_lib/dbcsr_message_passing_l.F,
	  dbcsr_lib/dbcsr_message_passing_r.F,
	  dbcsr_lib/dbcsr_message_passing_z.F: harmonize template with its
	  instances

2013-11-08 12:19  oschuett

	* [r13294] cp_dbcsr_interface.F,
	  dbcsr_lib/dbcsr_block_operations.F, dbcsr_lib/dbcsr_config.F,
	  dbcsr_lib/dbcsr_cuda_devmem.F, dbcsr_lib/dbcsr_cuda_event.F,
	  dbcsr_lib/dbcsr_cuda_stream.F, dbcsr_lib/dbcsr_data_methods.F,
	  dbcsr_lib/dbcsr_data_methods_low.F,
	  dbcsr_lib/dbcsr_mem_methods.F, dbcsr_lib/dbcsr_mm_cannon.F,
	  dbcsr_lib/dbcsr_mm_csr.F, dbcsr_lib/dbcsr_mm_cudadrv.F,
	  dbcsr_lib/dbcsr_mm_hostdrv.F, dbcsr_lib/dbcsr_mm_multrec.F,
	  dbcsr_lib/dbcsr_mm_sched.F,
	  dbcsr_lib/dbcsr_ptr_util__nametype1_.template,
	  dbcsr_lib/dbcsr_ptr_util_c.F, dbcsr_lib/dbcsr_ptr_util_d.F,
	  dbcsr_lib/dbcsr_ptr_util_i.F, dbcsr_lib/dbcsr_ptr_util_l.F,
	  dbcsr_lib/dbcsr_ptr_util_s.F, dbcsr_lib/dbcsr_ptr_util_z.F,
	  dbcsr_lib/dbcsr_types.F, input_cp2k.F: DBCSR: Use cuda priority
	  streams to improve overlapping of MPI-communication with
	  GPU-computation

2013-11-08 07:30  vondele

	* [r13292] dbcsr_lib/dbcsr_index_operations.F,
	  dbcsr_lib/dbcsr_util.F: one more timeset, replace a forall.

2013-11-07 17:11  oschuett

	* [r13291] kg_vertex_coloring_methods.F: Kim-Gordon: Speedup of
	  dsatur coloring algorithm (Samuel Andermatt)

2013-11-07 15:51  vondele

	* [r13290] dbcsr_lib/dbcsr_work_operations.F: add
	  default_resize_factor for merging.

2013-11-06 14:35  tlaino

	* [r13288] input_cp2k_mm.F: allow different units for K (MORSE
	  potential)

2013-11-04 11:04  marci73

	* [r13284] input_cp2k_force_eval.F: stress_tensor print key from
	  medium to high print level

2013-11-03 15:56  vondele

	* [r13282] dbcsr_lib/dbcsr_message_passing_d.F: use msglen also in
	  the serial case.

2013-11-02 18:32  vondele

	* [r13281] dbcsr_lib/dbcsr_work_operations.F: improved size guess
	  for work matrix creation in the threaded case

2013-11-02 14:38  vondele

	* [r13280] dbcsr_lib/dbcsr_mem_methods.F: fix memleak

2013-11-02 11:50  vondele

	* [r13279] dbcsr_lib/dbcsr_data_methods.F: added timeset/stop

2013-11-02 10:38  vondele

	* [r13278] dbcsr_lib/dbcsr_ptr_util__nametype1_.template,
	  dbcsr_lib/dbcsr_ptr_util_c.F, dbcsr_lib/dbcsr_ptr_util_d.F,
	  dbcsr_lib/dbcsr_ptr_util_i.F, dbcsr_lib/dbcsr_ptr_util_l.F,
	  dbcsr_lib/dbcsr_ptr_util_s.F, dbcsr_lib/dbcsr_ptr_util_z.F:
	  correctly compute reallocation with a growth factor

2013-11-02 07:58  vondele

	* [r13277] dbcsr_tests.F, library_tests.F: fix libtest, respect
	  keepsparse input keyword

2013-11-01 16:57  oschuett

	* [r13276] dbcsr_lib/dbcsr_cuda_hostmem.F,
	  dbcsr_lib/dbcsr_cuda_hostmem__nametype1_.template,
	  dbcsr_lib/dbcsr_cuda_hostmem_c.F,
	  dbcsr_lib/dbcsr_cuda_hostmem_d.F,
	  dbcsr_lib/dbcsr_cuda_hostmem_i.F,
	  dbcsr_lib/dbcsr_cuda_hostmem_l.F,
	  dbcsr_lib/dbcsr_cuda_hostmem_r.F,
	  dbcsr_lib/dbcsr_cuda_hostmem_z.F, dbcsr_lib/dbcsr_mm_cudadrv.F,
	  dbcsr_lib/dbcsr_mm_hostdrv.F: DBCSR: Add some more timer-regions

2013-11-01 16:01  oschuett

	* [r13274] dbcsr_lib/dbcsr_block_access.F,
	  dbcsr_lib/dbcsr_block_operations.F, dbcsr_lib/dbcsr_config.F,
	  dbcsr_lib/dbcsr_data_methods.F,
	  dbcsr_lib/dbcsr_data_methods_low.F,
	  dbcsr_lib/dbcsr_data_operations.F,
	  dbcsr_lib/dbcsr_dist_operations.F,
	  dbcsr_lib/dbcsr_index_operations.F, dbcsr_lib/dbcsr_io.F,
	  dbcsr_lib/dbcsr_iterator_operations.F,
	  dbcsr_lib/dbcsr_mem_methods.F, dbcsr_lib/dbcsr_mm_cannon.F,
	  dbcsr_lib/dbcsr_mm_csr.F, dbcsr_lib/dbcsr_mm_cudadrv.F,
	  dbcsr_lib/dbcsr_mm_hostdrv.F, dbcsr_lib/dbcsr_mm_sched.F,
	  dbcsr_lib/dbcsr_mp_operations.F,
	  dbcsr_lib/dbcsr_operations_low.F, dbcsr_lib/dbcsr_ptr_util.F,
	  dbcsr_lib/dbcsr_ptr_util__nametype1_.template,
	  dbcsr_lib/dbcsr_ptr_util_c.F, dbcsr_lib/dbcsr_ptr_util_d.F,
	  dbcsr_lib/dbcsr_ptr_util_i.F, dbcsr_lib/dbcsr_ptr_util_l.F,
	  dbcsr_lib/dbcsr_ptr_util_s.F, dbcsr_lib/dbcsr_ptr_util_z.F,
	  dbcsr_lib/dbcsr_test_methods.F, dbcsr_lib/dbcsr_toollib.F,
	  dbcsr_lib/dbcsr_transformations.F, dbcsr_lib/dbcsr_types.F,
	  dbcsr_lib/dbcsr_util.F, dbcsr_lib/dbcsr_work_operations.F: DBCSR:
	  Add oversize_factor to memtype, centralize resize_factor

2013-11-01 15:29  oschuett

	* [r13273] cp_dbcsr_interface.F: DBCSR: Simplify
	  cp_dbcsr_print_config()

2013-11-01 14:44  oschuett

	* [r13272] cuda_device.F, dbcsr_lib/dbcsr_mm_multrec.F: prettify

2013-11-01 14:42  oschuett

	* [r13271] dbcsr_lib/dbcsr_cuda_stream.F: DBCSR: Added null-pointer
	  checks to dbcsr_cuda_streams

2013-11-01 14:42  oschuett

	* [r13270] dbcsr_lib/dbcsr_mm_cannon.F: DBCSR: Tune size_guess,
	  move GPU-transfer up (Joost)

2013-11-01 14:41  oschuett

	* [r13269] cp_dbcsr_interface.F, dbcsr_lib/dbcsr_mm_cannon.F,
	  dbcsr_lib/dbcsr_work_operations.F: DBCSR: Add mempool for cannon
	  working matrices (conserves size-guess for next multiplication)

2013-11-01 14:39  oschuett

	* [r13268] dbcsr_lib/dbcsr_mm_sched.F: DBCSR: Clear product_wm
	  lazily

2013-11-01 14:38  oschuett

	* [r13267] dbcsr_lib/dbcsr_config.F, input_cp2k.F: DBCSR: Add smart
	  default value for comm_thread_load

2013-11-01 14:37  oschuett

	* [r13266] cp_dbcsr_interface.F, dbcsr_lib/dbcsr_config.F,
	  dbcsr_lib/dbcsr_mm_cudadrv.F, input_cp2k.F: DBCSR: Rename keyword
	  n_stack_buffers to cuda/n_buffers

2013-11-01 14:35  oschuett

	* [r13263] cp_dbcsr_interface.F, dbcsr_lib/dbcsr_config.F,
	  dbcsr_lib/dbcsr_mm_multrec.F, input_cp2k.F: DBCSR: Make
	  multrec_limit an input keyword

2013-11-01 14:34  oschuett

	* [r13262] cuda_device.F: DBCSR: Name threads in cuda nvtx

2013-11-01 13:24  oschuett

	* [r13260] dbcsr_lib/dbcsr_cuda_operations.F,
	  dbcsr_lib/dbcsr_data_methods.F,
	  dbcsr_lib/dbcsr_data_methods_low.F,
	  dbcsr_lib/dbcsr_mem_methods.F, dbcsr_lib/dbcsr_mm_cannon.F,
	  dbcsr_lib/dbcsr_ptr_util.F,
	  dbcsr_lib/dbcsr_ptr_util__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_ptr_util_i.F, dbcsr_lib/dbcsr_ptr_util_l.F,
	  dbcsr_lib/dbcsr_types.F: DBCSR: New cuda kernels based on
	  transposed b-blocks.

2013-11-01 13:03  oschuett

	* [r13259] force_env_methods.F, input_cp2k_properties_dft.F,
	  qs_linres_module.F, qs_linres_op.F, qs_linres_polar_utils.F,
	  qs_linres_types.F: prettify

2013-11-01 06:53  marci73

	* [r13258] cp2k_runs.F, force_env_methods.F, qs_energy_utils.F,
	  qs_scf_post_gpw.F: linear response as post scf not yet ready

2013-10-31 08:39  oschuett

	* [r13257] dbcsr_lib/dbcsr_mm_cannon.F: DBCSR: Add marketing-flops
	  to statistics

2013-10-30 13:01  marci73

	* [r13255] OBJECTDEFS, bibliography.F, input_cp2k_properties_dft.F,
	  qs_environment_types.F, qs_linres_module.F, qs_linres_op.F,
	  qs_linres_polar_utils.F, qs_linres_types.F, qs_moments.F,
	  qs_scf_post_gpw.F:
	  linear response : polarizability (Sandra Luber); some rewriting
	  of
	  linres modules; linear response calculations as post scf, rather
	  than as
	  run_type, need still some testing

2013-10-30 11:17  mandes

	* [r13254] tmc_analysis.F: TMC analysis: add missing varianbles in
	  restart file handling

2013-10-30 09:47  mandes

	* [r13253] cp_external_control.F, cp_result_methods.F,
	  f77_int_low.F, f77_interface.F, qs_scf.F, tmc_calculations.F,
	  tmc_worker.F: Communication parameters for qs external
	  comminication
	  of intermediate SCF energies are handled using the result
	  container.
	  Therefore, a testing routine for the results is implemented.
	  The procedure is used in TMC.

2013-10-29 16:06  mandes

	* [r13252] tmc_setup.F, tmc_worker.F: TMC memleak bug fix (using
	  the correct error handler)

2013-10-29 14:16  vondele

	* [r13251] cp_dbcsr_operations.F: speedup of
	  cp_dbcsr_multiply_local_d (Alfio)

2013-10-29 13:31  oschuett

	* [r13250] almo_scf.F, tmc_move_handle.F: prettify

2013-10-28 16:07  vondele

	* [r13249] almo_scf.F: do not abort if not converged or on touch
	  exit

2013-10-28 14:10  mandes

	* [r13248] tmc_analysis.F: TMC analysis remove the output file
	  prefix underscore for an empty prfix

2013-10-28 08:29  mandes

	* [r13247] tmc_move_handle.F: TMC prettify the print move routines,
	  avoiding memcopy to same address

2013-10-26 13:21  vondele

	* [r13246] qs_energy.F, qs_energy_utils.F: move allocation of
	  matrix_w a little further down

2013-10-26 12:53  vondele

	* [r13245] almo_scf.F, qs_energy.F: almo: assert .NOT.calc_forces

2013-10-25 17:35  vondele

	* [r13244] almo_scf.F, almo_scf_special.F, almo_scf_types.F,
	  qs_neighbor_lists.F: remove hard-coded almo_max_av_neighbors
	  (Rustam)

2013-10-25 13:58  mandes

	* [r13243] input_cp2k_tmc.F, tmc_analysis.F, tmc_analysis_types.F:
	  TMC analysis add a output file prefix, which can be specified by
	  the
	  user

2013-10-24 15:11  vondele

	* [r13241] bibliography.F, input_cp2k_xc.F: add citation to
	  Tran2013.

2013-10-24 14:40  marci73

	* [r13240] force_env_methods.F, input_cp2k_force_eval.F: warnings
	  related to right keywords to calculate and print the stress
	  tensor

2013-10-24 10:29  oschuett

	* [r13238] string_utilities.F: Use ACHAR(10) instead of
	  NEW_LINE('A')

2013-10-24 10:15  mandes

	* [r13237] tmc_analysis.F, tmc_setup.F, tmc_worker.F: TMC: - the
	  output of the number of requested Markov chain elements is
	  corrected
	  - the analysis output file unit is corrected
	  - the missing headers in the master and analysis file are added
	  - the file description is added for the case of using (-o option)

2013-10-24 09:27  oschuett

	* [r13236] input_cp2k_subsys.F: Input Description Change (Samuel
	  Andermatt)

2013-10-24 09:24  oschuett

	* [r13235] string_utilities.F: Add newline-character and <pre>
	  html-tag to string_utilities.

2013-10-24 08:41  oschuett

	* [r13233] input_enumeration_types.F, input_keyword_types.F,
	  input_section_types.F, string_utilities.F: Remove length-limit on
	  input-descriptions

2013-10-24 07:52  vondele

	* [r13232] input_cp2k_atprop.F: add citation

2013-10-24 07:22  vondele

	* [r13231] bibliography.F: add refs for energy decomposition

2013-10-23 14:44  mandes

	* [r13230] input_cp2k_tmc.F, tmc_master.F, tmc_messages.F,
	  tmc_move_handle.F, tmc_move_types.F, tmc_moves.F, tmc_setup.F,
	  tmc_tree_build.F, tmc_types.F, tmc_worker.F: TMC: move type
	  specification update
	  - now the user can decide which move types are
	  performed within the NMC

2013-10-22 16:16  vondele

	* [r13228] qs_integrate_potential.F: bugfix atprop energy

2013-10-22 16:05  tlaino

	* [r13227] dbcsr_lib/dbcsr_mm_sched.F: do not mix different kinds.

2013-10-22 14:49  mandes

	* [r13226] input_cp2k_tmc.F, tmc_master.F, tmc_move_handle.F,
	  tmc_move_types.F, tmc_moves.F, tmc_tree_build.F: TMC: atom swap
	  move implemented
	  - the atom types to swap can be selected
	  in the input file

2013-10-22 10:29  oschuett

	* [r13225] input_cp2k_xc.F: typos

2013-10-22 10:11  tlaino

	* [r13224] colvar_methods.F, colvar_types.F, input_cp2k_colvar.F:
	  allow the usage of absolute_position in the XYZ colvar

2013-10-21 08:19  oschuett

	* [r13223] rt_make_propagators.F, rt_matrix_exp.F,
	  rt_propagation_methods.F, rt_propagation_utils.F: typos (Samuel
	  Andermatt)

2013-10-18 17:25  oschuett

	* [r13222] tmc_moves.F, tmc_worker.F: prettify

2013-10-18 13:14  mandes

	* [r13221] tmc_messages.F, tmc_move_handle.F, tmc_moves.F,
	  tmc_tree_build.F, tmc_tree_types.F, tmc_types.F, tmc_worker.F:
	  TMC changed molecule moves, now for variable molecule sizes
	  - the proton reordering searches for molecules with 3 atoms to
	  create a
	  chain

2013-10-17 10:42  vondele

	* [r13219] OBJECTDEFS, almo_scf.F, almo_scf_aux2_methods.F,
	  almo_scf_aux2_types.F, almo_scf_aux_types.F, almo_scf_methods.F,
	  almo_scf_special.F, almo_scf_types.F, atomic_kind_types.F,
	  cp_control_types.F, cp_control_utils.F, cp_dbcsr_interface.F,
	  dbcsr_lib/dbcsr_io.F, dbcsr_lib/dbcsr_operations_low.F,
	  dbcsr_lib/dbcsr_types.F, dm_ls_scf.F, input_constants.F,
	  input_cp2k_almo.F, input_cp2k_dft.F, iterate_matrix.F,
	  molecule_kind_types.F, molecule_types_new.F, qs_energy.F,
	  qs_environment.F, qs_environment_types.F, qs_initial_guess.F,
	  qs_neighbor_lists.F, qs_ot_minimizer.F: Add ALMO methods (Rustam
	  Khaliullin)

2013-10-16 16:45  oschuett

	* [r13218] eip_silicon.F: Remove last implicit saves from
	  eip_silicon.F

2013-10-16 16:28  oschuett

	* [r13217] eip_silicon.F: Make eip_silicon.F IMPLICIT NONE

2013-10-16 13:04  vondele

	* [r13216] tmc_analysis.F, tmc_dot_tree.F, tmc_file_io.F: prettify

2013-10-16 12:23  mandes

	* [r13214] tmc_analysis.F, tmc_analysis_types.F, tmc_dot_tree.F,
	  tmc_file_io.F, tmc_move_handle.F: TMC file handling changed to
	  open_file and close_file provided by
	  cp_files

2013-10-16 12:17  oschuett

	* [r13213] input_cp2k_mm.F: Input Description Change (Nguyen Huu
	  Chuong)

2013-10-16 10:32  oschuett

	* [r13212] input_cp2k_dft.F, input_cp2k_xc.F: Input Description
	  Change

2013-10-15 14:01  mandes

	* [r13210] input_cp2k_tmc.F, tmc_move_handle.F, tmc_move_types.F,
	  tmc_setup.F, tmc_types.F: TMC move specification changes in the
	  input file
	  now selecting each move with:
	  &MOVE_TYPE {THE_MOVE_TYPE}
	  SIZE {THE_MOVE_SIZE}
	  PROB {THE_PROBABILITY_TO_PERFORM_MOVE}
	  INIT_ACC_PROB {INITIAL_GUESS_FOR_ACCEPTING_MOVE}
	  &END

2013-10-15 10:12  oschuett

	* [r13209] tmc_setup.F, tmc_stati.F: prettify

2013-10-15 10:00  oschuett

	* [r13207] beta_gamma_psi.F, eip_silicon.F: remove more implicit
	  saves

2013-10-15 09:30  oschuett

	* [r13205] tmc_stati.F: trim tmc filenames

2013-10-15 08:44  oschuett

	* [r13204] tmc_calculations.F, tmc_move_handle.F,
	  tmc_tree_search.F: remove implicit saves

2013-10-14 14:54  mandes

	* [r13203] input_cp2k_tmc.F, tmc_analysis.F, tmc_analysis_types.F,
	  tmc_dot_tree.F, tmc_setup.F, tmc_tree_acceptance.F: TMC update:
	  added the TMC task type for an ideal gas,
	  completely neglecting energies
	  Ananlysis: adding the variances for average volumes and cell
	  sizes

2013-10-14 11:20  dorotheagolze

	* [r13202] manybody_siepmann.F: improve comments for siepmann pot.

2013-10-11 12:46  oschuett

	* [r13201] cp_lbfgs_optimizer__nametype1_.template: harmonize
	  template with instance

2013-10-11 12:36  oschuett

	* [r13200] dbcsr_lib/dbcsr_cuda_devmem_c4.F,
	  dbcsr_lib/dbcsr_cuda_devmem_c8.F,
	  dbcsr_lib/dbcsr_cuda_devmem_i4.F,
	  dbcsr_lib/dbcsr_cuda_devmem_i8.F,
	  dbcsr_lib/dbcsr_cuda_devmem_r4.F,
	  dbcsr_lib/dbcsr_cuda_devmem_r8.F,
	  dbcsr_lib/dbcsr_cuda_hostmem_c.F,
	  dbcsr_lib/dbcsr_cuda_hostmem_d.F,
	  dbcsr_lib/dbcsr_cuda_hostmem_i.F,
	  dbcsr_lib/dbcsr_cuda_hostmem_l.F,
	  dbcsr_lib/dbcsr_cuda_hostmem_r.F,
	  dbcsr_lib/dbcsr_cuda_hostmem_z.F: instantiate templates

2013-10-11 12:28  oschuett

	* [r13199] dbcsr_lib/dbcsr_index_operations.F: Fix race-condition
	  in prettify.py

2013-10-11 11:45  oschuett

	* [r13198] dbcsr_lib/dbcsr_index_operations.F: Bugfix of previous
	  workaround

2013-10-10 20:18  ibethune

	* [r13197] dbcsr_lib/dbcsr_index_operations.F: Workaround for ifort
	  14.0 compiler bug - match caller/callee array dimension info.

2013-10-07 16:15  tlaino

	* [r13196] force_env_methods.F, qs_scf.F: fixed version of check

2013-10-07 15:38  jhutter

	* [r13195] qs_scf.F, qs_scf_loop_utils.F: SCF flag converged:
	  consistent with inner/outer SCF

2013-10-07 15:30  jhutter

	* [r13194] atom_types.F: Small cosmetic

2013-10-07 15:28  tlaino

	* [r13193] force_env_methods.F: temporarily reverting to 13156 -
	  remove the check -

2013-10-07 10:20  tlaino

	* [r13192] force_env_methods.F: improve check

2013-10-07 08:39  oschuett

	* [r13191] input_cp2k_motion.F: Input Description Change

2013-10-04 10:30  ibethune

	* [r13190] input_section_types.F: Fix an out-of-bounds string
	  access when building the HTML manual

2013-10-02 10:47  vondele

	* [r13183] dbcsr_lib/dbcsr_io.F: take only referenced data into
	  account

2013-10-01 12:22  jhutter

	* [r13181] OBJECTDEFS, cp_control_types.F, cp_control_utils.F,
	  force_env_types.F, input_cp2k_dft.F, optbas_fenv_manipulation.F,
	  pw_env_methods.F, qs_energy.F, qs_energy_utils.F,
	  qs_environment_methods.F, qs_force.F, qs_initial_guess.F,
	  qs_ks_methods.F, qs_ks_scp_methods.F, qs_ks_scp_types.F,
	  qs_ks_utils.F, qs_mo_types.F, qs_neighbor_lists.F, qs_ot.F,
	  qs_ot_minimizer.F, qs_ot_scf.F, qs_ot_types.F, qs_scf.F,
	  qs_scf_initialization.F, qs_scf_loop_utils.F, qs_scf_output.F,
	  qs_scf_post_gpw.F, rt_propagation_output.F,
	  rt_propagation_utils.F, scp_density_methods.F, scp_dispersion.F,
	  scp_energy.F, scp_environment.F, scp_environment_methods.F,
	  scp_environment_types.F, scp_hartree_1center.F, scp_restarts.F,
	  scp_rho_methods.F, scp_rho_types.F, scp_rspw_methods.F,
	  scp_rspw_types.F, xas_tp_scf.F: Remove SCP_DFT method: code and
	  regtests

2013-09-30 06:55  vondele

	* [r13178] dbcsr_lib/dbcsr_mm_csr.F: slightly improved flush
	  parameter

2013-09-24 15:47  oschuett

	* [r13163] dbcsr_lib/dbcsr_data_methods_low.F: DBCSR: Allocate
	  padding for new libsmm kernels

2013-09-24 11:36  oschuett

	* [r13162] dbcsr_lib/dbcsr_block_operations.F,
	  dbcsr_lib/dbcsr_data_methods_low.F, dbcsr_lib/dbcsr_mm_cudadrv.F:
	  DBCSR: Add some more timers

2013-09-24 11:34  oschuett

	* [r13161] dbcsr_lib/dbcsr_mem_methods.F: DBCSR: Fix
	  dbcsr_memtype_setup

2013-09-23 08:59  vondele

	* [r13158] cp_dbcsr_interface.F, dbcsr_lib/dbcsr_config.F,
	  dbcsr_lib/dbcsr_dist_operations.F, input_cp2k.F: make
	  MAX_ELEMENTS_PER_BLOCK a config parameter

2013-09-23 06:08  tlaino

	* [r13157] force_env_methods.F: add check

2013-09-23 06:08  tlaino

	* [r13156] elpa_lib/elpa2.F, elpa_lib/elpa_pdlarfb.F: prettify

2013-09-22 11:16  vondele

	* [r13155] dbcsr_lib/dbcsr_config.F: use size specific stacks by
	  default

2013-09-20 16:06  ibethune

	* [r13154] fft_tools.F: Allow for thread-safe execution of FFTs
	  using Intel MKL 11.1+,
	  fail safe for older versions.

2013-09-19 09:11  jhutter

	* [r13153] arch_lib/ma_kinds.F, arch_lib/ma_process_mapping.F,
	  fft_tools.F, pw_grids.F: Remove non-standard function call SIZEOF

2013-09-19 07:28  jhutter

	* [r13152] OBJECTDEFS, atom_energy.F, input_cp2k_atom.F,
	  qs_force.F, qs_scf_initialization.F, qs_scf_post_scptb.F: SCPTB:
	  add some new functionalities

2013-09-18 12:39  tlaino

	* [r13151] qmmm_se_energy.F, qmmm_se_forces.F: bug fix

2013-09-18 08:28  vondele

	* [r13150] dbcsr_lib/dbcsr_mm_sched.F, elpa_lib/elpa1.F,
	  elpa_lib/elpa2.F: do not hard code kind types, do not convert to
	  single precision, do not cause integer overflow

2013-09-16 17:07  tlaino

	* [r13149] elpa_lib/elpa1.F, elpa_lib/elpa2.F,
	  elpa_lib/elpa_pdlarfb.F: restore NAG compilation

2013-09-16 15:33  oschuett

	* [r13148] dbcsr_lib/dbcsr_toollib.F: DBCSR: correct bit position
	  in previous fix

2013-09-16 15:04  oschuett

	* [r13147] dbcsr_lib/dbcsr_toollib.F: DBCSR: Fix int4 overflow due
	  to sign-bit.

2013-09-16 14:25  tlaino

	* [r13146] al_system_dynamics.F, distribution_methods.F,
	  fist_environment.F, fist_main.F, qmmm_main.F, wiener_process.F:
	  bug fix for adaptive QMMM + allow distribution 1d to be based on
	  a previous distribution (Noam)

2013-09-16 14:10  tlaino

	* [r13145] hfx_types.F, tmc_calculations.F: pretty

2013-09-16 12:47  tlaino

	* [r13144] cp_dbcsr_interface.F, dbcsr_lib/dbcsr_message_passing.F,
	  dbcsr_lib/dbcsr_mm_sched.F, hfx_types.F, pilaenv_hack.F,
	  timings_report.F, tmc_calculations.F: fix some exotic fortran and
	  restoring NAG compilation

2013-09-13 08:49  vondele

	* [r13139] dbcsr_lib/dbcsr_mm_cannon.F: one more timing region.

2013-09-13 08:49  vondele

	* [r13138] timings_report.F: prettify

2013-09-12 16:43  oschuett

	* [r13137] dbcsr_lib/dbcsr_mm_cannon.F: DBCSR: Add timer-region to
	  check comm_thread_load

2013-09-12 14:18  oschuett

	* [r13136] machine.F, timings_report.F: Callgraph: Include power
	  consumption

2013-09-12 08:59  vondele

	* [r13135] machine.F: use kJ instead

2013-09-11 17:23  vondele

	* [r13134] environment.F, machine.F, timings.F,
	  timings_base_type.F, timings_report.F, timings_types.F: add an
	  energy report

2013-09-11 12:10  oschuett

	* [r13133] cp2k_runs.F, dbcsr_lib/dbcsr_mm_sched.F: DBCSR: Remove
	  misplaced reports

2013-09-10 14:27  oschuett

	* [r13131] cp2k_runs.F, cp_dbcsr_interface.F,
	  dbcsr_lib/dbcsr_mm_cannon.F, dbcsr_lib/dbcsr_mm_csr.F,
	  dbcsr_lib/dbcsr_mm_multrec.F, dbcsr_lib/dbcsr_mm_sched.F,
	  dbcsr_lib/dbcsr_operations.F, f77_interface.F: DBCSR: Collect
	  statistics from all MPI ranks

2013-09-10 13:44  oschuett

	* [r13130] dbcsr_lib/dbcsr_types.F: DBCSR: Workaround for bug in
	  ifort 12.1 (Noam Bernstein)

2013-09-10 11:11  mandes

	* [r13129] tmc_messages.F: TMC bug fix in message interface.
	  - wrong position of parenthesis (not observed by gfortran
	  compiler)

2013-09-05 14:26  mkrack

	* [r13126] qs_energy_utils.F: Stop MP2 only if MP2 is indeed active

2013-09-04 12:48  mandes

	* [r13125] tmc_analysis.F, tmc_master.F: TMC output added
	  - printing the average time for computing a Markov chain element

2013-09-04 09:38  delben

	* [r13124] pw_env_methods.F: Bug fixed when using non-local vdW
	  potential with specified CUTOFF in
	  combination with CELL_REF

2013-09-03 13:30  mandes

	* [r13123] tmc_analysis.F: TMC analysis classical dipole handling
	  bug fix
	  - in the case of absent dipole file (using only classical
	  dipoles),
	  the pointer handling was incorrect

2013-09-02 17:16  mandes

	* [r13122] header.F, tmc_analysis.F: TMC analysis density
	  calculation bug fix
	  - the subinterval volume was calculated wrong (not for cubic
	  cells)

2013-08-30 11:08  delben

	* [r13119] mp2_optimize_ri_basis.F, mp2_ri_libint.F: Deallocate RI
	  basis at the end of optimization.

2013-08-29 15:40  delben

	* [r13115] OBJECTDEFS, input_constants.F, input_cp2k_mp2.F, mp2.F,
	  mp2_direct_method.F, mp2_optimize_ri_basis.F, mp2_ri_libint.F,
	  mp2_setup.F, mp2_types.F: RI-MP2 auxiliary basis optimization.

2013-08-26 09:11  vondele

	* [r13096] lib/fast.F: remove some uncalled routines

2013-08-26 08:24  oschuett

	* [r13095] input_cp2k.F: Input Description Change (Ari Paavo
	  Seitsonen)

2013-08-21 15:13  mkrack

	* [r13093] dbcsr_lib/dbcsr_config.F, scptb_ks_matrix.F: Prettify

2013-08-21 11:54  ibethune

	* [r13091] dbcsr_lib/dbcsr_mm_hostdrv__nametype1_.template,
	  dbcsr_lib/dbcsr_mm_hostdrv_c.F, dbcsr_lib/dbcsr_mm_hostdrv_d.F,
	  dbcsr_lib/dbcsr_mm_hostdrv_s.F, dbcsr_lib/dbcsr_mm_hostdrv_z.F:
	  Reorder argument declaration to keep ifort happy (Fiona Reid,
	  PRACE)

2013-08-19 15:28  oschuett

	* [r13089] dbcsr_lib/dbcsr_methods.F: DBCSR: Make
	  comm_thread_load-fix more userfriendly

2013-08-19 14:29  oschuett

	* [r13088] dbcsr_lib/dbcsr_methods.F: DBCSR: Fix
	  comm_thread_load==0

2013-08-16 11:26  jhutter

	* [r13087] scptb_ks_matrix.F: SCPTB: some updates on forces

2013-08-16 11:14  oschuett

	* [r13086] dbcsr_lib/dbcsr_config.F, dbcsr_lib/dbcsr_mm_hostdrv.F,
	  dbcsr_lib/dbcsr_mm_hostdrv__nametype1_.template,
	  dbcsr_lib/dbcsr_mm_hostdrv_c.F, dbcsr_lib/dbcsr_mm_hostdrv_d.F,
	  dbcsr_lib/dbcsr_mm_hostdrv_s.F, dbcsr_lib/dbcsr_mm_hostdrv_z.F:
	  libsmm: Improve build process; Add vectorized interface
	  -D__HAS_smm_vec (Alfio Lazzaro).

2013-08-16 09:53  mkrack

	* [r13085] f77_interface.F: Suppress the trailing (redundant) DBCSR
	  timing output

2013-08-15 11:57  fschiff

	* [r13084] OBJECTDEFS, qs_energy.F, qs_energy_utils.F, qs_scf.F,
	  qs_scf_initialization.F, qs_scf_loop_utils.F, qs_scf_output.F,
	  qs_scf_types.F, xas_methods.F, xas_tp_scf.F: complete refactoring
	  and slight restructuring of qs_scf

2013-08-14 18:33  mkrack

	* [r13083] string_utilities.F: Add sup tag

2013-08-14 15:58  mkrack

	* [r13081] cp2k_runs.F, input_cp2k_xc.F, string_utilities.F: Enable
	  the use of HTML tags and entities in the CP2K input descriptions

2013-08-14 15:06  jhutter

	* [r13080] qs_dispersion_pairpot.F: DFT-D2/3 improved information
	  for missing referenz functionals.

2013-08-13 17:05  oschuett

	* [r13079] cp_output_handling.F, cp_units.F, input_section_types.F,
	  md_energies.F: Various micro-optimizations to speed-up
	  md_output()

2013-08-12 12:14  oschuett

	* [r13078] input_cp2k_motion.F, md_vel_utils.F: Velocity softening:
	  Add missing docu

2013-08-12 12:06  oschuett

	* [r13077] input_cp2k_motion.F, md_vel_utils.F, simpar_methods.F,
	  simpar_types.F: Add velocity softening used by Minima-Hopping

2013-08-12 11:50  oschuett

	* [r13076] md_vel_utils.F: Restructure velocity initialization

2013-08-12 09:28  oschuett

	* [r13075] input_cp2k_xc.F: Input Description Change (Ralph Koitz)

2013-08-12 09:23  mkrack

	* [r13074] dbcsr_lib/dbcsr_mm_cudadrv.F: Prettify

2013-08-09 13:32  ibethune

	* [r13072] task_list_methods.F: Correctly overlap (threaded) local
	  data movement with MPI_Alltoall (Fiona Reid, PRACE)

2013-08-08 12:54  oschuett

	* [r13070] dbcsr_lib/dbcsr_config.F: DBCSR: Change cuda default
	  settings

2013-08-07 18:06  oschuett

	* [r13068] input_cp2k.F: DBCSR: Clarify input description

2013-08-07 17:38  oschuett

	* [r13067] dbcsr_lib/dbcsr_config.F, dbcsr_lib/dbcsr_mm_cudadrv.F:
	  DBCSR: Improve binning of stacks (Joost)

2013-08-07 17:37  oschuett

	* [r13066] dbcsr_lib/dbcsr_cuda_device.F,
	  dbcsr_lib/dbcsr_mm_cudadrv.F: DBCSR: Add libcusmm with new cuda
	  kernels (Peter Messmer, Nikolay Markovskiy)

2013-08-07 12:52  oschuett

	* [r13065] dbcsr_lib/dbcsr_config.F: DBCSR: Change default-settings
	  for cpu/gpu balancing

2013-08-07 12:51  oschuett

	* [r13064] cp_dbcsr_interface.F, dbcsr_lib/dbcsr_config.F,
	  dbcsr_lib/dbcsr_mm_cudadrv.F, input_cp2k.F: DBCSR: Make
	  binning-parameters available as input

2013-08-07 12:50  oschuett

	* [r13063] dbcsr_lib/dbcsr_mm_sched.F: DBCSR: sort statistics

2013-08-07 12:49  oschuett

	* [r13062] dbcsr_lib/dbcsr_config.F: DBCSR: Restore cuda as default
	  driver if available.

2013-08-06 17:14  oschuett

	* [r13061] dbcsr_lib/dbcsr_mm_cudadrv.F: Remove unused variable

2013-08-06 17:08  oschuett

	* [r13060] cp_dbcsr_interface.F, dbcsr_lib/dbcsr_config.F,
	  dbcsr_lib/dbcsr_mm_csr.F, dbcsr_lib/dbcsr_mm_cudadrv.F,
	  dbcsr_lib/dbcsr_mm_sched.F, input_cp2k.F: DBCSR: Add better
	  control over CPU/GPU load-balancing

2013-08-06 11:54  jhutter

	* [r13059] qs_dftb_coulomb.F, scptb_ks_matrix.F: SCPTB: some bug
	  fixes

2013-08-05 15:23  vondele

	* [r13058] dbcsr_lib/dbcsr_cuda_operations.F,
	  dbcsr_lib/dbcsr_mm_cudadrv.F: some more frequent timings

2013-08-05 14:39  oschuett

	* [r13057] cp_dbcsr_interface.F, cuda_device.F,
	  dbcsr_lib/OBJECTDEFS, dbcsr_lib/dbcsr_config.F,
	  dbcsr_lib/dbcsr_cuda_device.F, dbcsr_lib/dbcsr_data_methods.F,
	  dbcsr_lib/dbcsr_mem_methods.F, dbcsr_lib/dbcsr_mempool.F,
	  dbcsr_lib/dbcsr_mm_cannon.F, dbcsr_lib/dbcsr_mm_csr.F,
	  dbcsr_lib/dbcsr_mm_cudadrv.F, dbcsr_lib/dbcsr_mm_sched.F,
	  dbcsr_lib/dbcsr_operations.F, dbcsr_lib/dbcsr_types.F,
	  dbcsr_lib/dbcsr_work_operations.F, input_cp2k.F: Fix: init and
	  config of DBCSR

2013-08-05 14:06  vondele

	* [r13056] dbcsr_lib/dbcsr_block_operations.F,
	  dbcsr_lib/dbcsr_cuda_devmem.F, dbcsr_lib/dbcsr_data_methods.F,
	  dbcsr_lib/dbcsr_dist_operations.F,
	  dbcsr_lib/dbcsr_work_operations.F: remove timings for some
	  commonly called subroutines

2013-08-04 21:39  mkrack

	* [r13055] optimize_basis_utils.F, tmc_master.F, tmc_messages.F,
	  tmc_worker.F: Prettify

2013-08-02 09:51  jhutter

	* [r13054] qs_force.F, qs_neighbor_lists.F: SCPTB updates: enforce
	  MIC and SPME stress correction

2013-07-31 14:42  mandes

	* [r13053] tmc_master.F, tmc_messages.F, tmc_stati.F, tmc_worker.F:
	  TMC update:
	  - the cell size is communicated to all workers, hence we avoid
	  wrong
	  cell sized in approx input file

2013-07-31 12:35  fschiff

	* [r13052] optimize_basis_utils.F: fix uninitialized variable

2013-07-30 13:34  vondele

	* [r13051] dbcsr_lib/dbcsr_methods.F: fix potential overflow

2013-07-30 08:37  jhutter

	* [r13050] atom_operators.F: Bug fix scZORA(MP): access of not
	  initialized data (Ole)

2013-07-29 20:09  oschuett

	* [r13049] cp_dbcsr_interface.F, dbcsr_lib/dbcsr_dist_operations.F,
	  dbcsr_lib/dbcsr_methods.F, dbcsr_lib/dbcsr_operations_low.F,
	  dbcsr_lib/dbcsr_types.F, dbcsr_lib/dbcsr_util.F,
	  dbcsr_lib/dbcsr_work_operations.F: Convert dbcsr_type%initialized
	  into LOGICAL

2013-07-29 08:20  vondele

	* [r13048] bibliography.F, input_cp2k_mp2.F, mp2_ri_gpw.F: add
	  reference

2013-07-26 18:01  vondele

	* [r13047] OBJECTDEFS, cp2k_runs.F, cp_dbcsr_interface.F,
	  cp_error_handling.F, cp_log_handling.F, cuda_profiling.F,
	  dbcsr_lib/OBJECTDEFS, dbcsr_lib/dbcsr_block_access.F,
	  dbcsr_lib/dbcsr_block_operations.F, dbcsr_lib/dbcsr_config.F,
	  dbcsr_lib/dbcsr_cuda_device.F, dbcsr_lib/dbcsr_cuda_devmem.F,
	  dbcsr_lib/dbcsr_cuda_devmem__nametype_.instantiation,
	  dbcsr_lib/dbcsr_cuda_devmem__nametype_.template,
	  dbcsr_lib/dbcsr_cuda_devmem_c4.F,
	  dbcsr_lib/dbcsr_cuda_devmem_c8.F,
	  dbcsr_lib/dbcsr_cuda_devmem_i4.F,
	  dbcsr_lib/dbcsr_cuda_devmem_i8.F,
	  dbcsr_lib/dbcsr_cuda_devmem_r4.F,
	  dbcsr_lib/dbcsr_cuda_devmem_r8.F, dbcsr_lib/dbcsr_cuda_event.F,
	  dbcsr_lib/dbcsr_cuda_hostmem.F,
	  dbcsr_lib/dbcsr_cuda_hostmem__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_cuda_hostmem__nametype1_.template,
	  dbcsr_lib/dbcsr_cuda_hostmem_c.F,
	  dbcsr_lib/dbcsr_cuda_hostmem_d.F,
	  dbcsr_lib/dbcsr_cuda_hostmem_i.F,
	  dbcsr_lib/dbcsr_cuda_hostmem_l.F,
	  dbcsr_lib/dbcsr_cuda_hostmem_r.F,
	  dbcsr_lib/dbcsr_cuda_hostmem_z.F,
	  dbcsr_lib/dbcsr_cuda_operations.F, dbcsr_lib/dbcsr_cuda_stream.F,
	  dbcsr_lib/dbcsr_data_methods.F,
	  dbcsr_lib/dbcsr_data_methods_low.F,
	  dbcsr_lib/dbcsr_data_methods_low__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_data_methods_low__nametype1_.template,
	  dbcsr_lib/dbcsr_data_methods_low_c.F,
	  dbcsr_lib/dbcsr_data_methods_low_d.F,
	  dbcsr_lib/dbcsr_data_methods_low_s.F,
	  dbcsr_lib/dbcsr_data_methods_low_z.F, dbcsr_lib/dbcsr_datatype.F,
	  dbcsr_lib/dbcsr_index_operations.F, dbcsr_lib/dbcsr_mempool.F,
	  dbcsr_lib/dbcsr_message_passing.F, dbcsr_lib/dbcsr_methods.F,
	  dbcsr_lib/dbcsr_mm_cannon.F, dbcsr_lib/dbcsr_mm_csr.F,
	  dbcsr_lib/dbcsr_mm_cudadrv.F, dbcsr_lib/dbcsr_mm_hostdrv.F,
	  dbcsr_lib/dbcsr_mm_hostdrv__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_mm_hostdrv__nametype1_.template,
	  dbcsr_lib/dbcsr_mm_hostdrv_c.F, dbcsr_lib/dbcsr_mm_hostdrv_d.F,
	  dbcsr_lib/dbcsr_mm_hostdrv_s.F, dbcsr_lib/dbcsr_mm_hostdrv_z.F,
	  dbcsr_lib/dbcsr_mm_multrec.F, dbcsr_lib/dbcsr_mm_sched.F,
	  dbcsr_lib/dbcsr_mm_types.F, dbcsr_lib/dbcsr_operations.F,
	  dbcsr_lib/dbcsr_operations_low.F,
	  dbcsr_lib/dbcsr_operations_low__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_operations_low__nametype1_.template,
	  dbcsr_lib/dbcsr_operations_low_c.F,
	  dbcsr_lib/dbcsr_operations_low_d.F,
	  dbcsr_lib/dbcsr_operations_low_s.F,
	  dbcsr_lib/dbcsr_operations_low_z.F, dbcsr_lib/dbcsr_ptr_util.F,
	  dbcsr_lib/dbcsr_ptr_util__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_ptr_util__nametype1_.template,
	  dbcsr_lib/dbcsr_ptr_util_c.F, dbcsr_lib/dbcsr_ptr_util_d.F,
	  dbcsr_lib/dbcsr_ptr_util_i.F, dbcsr_lib/dbcsr_ptr_util_s.F,
	  dbcsr_lib/dbcsr_ptr_util_z.F, dbcsr_lib/dbcsr_transformations.F,
	  dbcsr_lib/dbcsr_types.F, dbcsr_lib/dbcsr_work_operations.F,
	  dbcsr_tests.F, f77_interface.F, input_cp2k.F, library_tests.F,
	  preconditioner.F, timings.F: revert revert ?

2013-07-26 17:43  vondele

	* [r13046] OBJECTDEFS, cp2k_runs.F, cp_dbcsr_interface.F,
	  cp_error_handling.F, cp_log_handling.F, cuda_profiling.F,
	  dbcsr_lib/OBJECTDEFS, dbcsr_lib/dbcsr_block_access.F,
	  dbcsr_lib/dbcsr_block_operations.F, dbcsr_lib/dbcsr_config.F,
	  dbcsr_lib/dbcsr_cuda_device.F, dbcsr_lib/dbcsr_cuda_devmem.F,
	  dbcsr_lib/dbcsr_cuda_devmem__nametype_.instantiation,
	  dbcsr_lib/dbcsr_cuda_devmem__nametype_.template,
	  dbcsr_lib/dbcsr_cuda_devmem_c4.F,
	  dbcsr_lib/dbcsr_cuda_devmem_c8.F,
	  dbcsr_lib/dbcsr_cuda_devmem_i4.F,
	  dbcsr_lib/dbcsr_cuda_devmem_i8.F,
	  dbcsr_lib/dbcsr_cuda_devmem_r4.F,
	  dbcsr_lib/dbcsr_cuda_devmem_r8.F, dbcsr_lib/dbcsr_cuda_event.F,
	  dbcsr_lib/dbcsr_cuda_hostmem.F,
	  dbcsr_lib/dbcsr_cuda_hostmem__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_cuda_hostmem__nametype1_.template,
	  dbcsr_lib/dbcsr_cuda_hostmem_c.F,
	  dbcsr_lib/dbcsr_cuda_hostmem_d.F,
	  dbcsr_lib/dbcsr_cuda_hostmem_i.F,
	  dbcsr_lib/dbcsr_cuda_hostmem_l.F,
	  dbcsr_lib/dbcsr_cuda_hostmem_r.F,
	  dbcsr_lib/dbcsr_cuda_hostmem_z.F,
	  dbcsr_lib/dbcsr_cuda_operations.F, dbcsr_lib/dbcsr_cuda_stream.F,
	  dbcsr_lib/dbcsr_data_methods.F,
	  dbcsr_lib/dbcsr_data_methods_low.F,
	  dbcsr_lib/dbcsr_data_methods_low__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_data_methods_low__nametype1_.template,
	  dbcsr_lib/dbcsr_data_methods_low_c.F,
	  dbcsr_lib/dbcsr_data_methods_low_d.F,
	  dbcsr_lib/dbcsr_data_methods_low_s.F,
	  dbcsr_lib/dbcsr_data_methods_low_z.F, dbcsr_lib/dbcsr_datatype.F,
	  dbcsr_lib/dbcsr_index_operations.F, dbcsr_lib/dbcsr_mempool.F,
	  dbcsr_lib/dbcsr_message_passing.F, dbcsr_lib/dbcsr_methods.F,
	  dbcsr_lib/dbcsr_mm_cannon.F, dbcsr_lib/dbcsr_mm_csr.F,
	  dbcsr_lib/dbcsr_mm_cudadrv.F, dbcsr_lib/dbcsr_mm_hostdrv.F,
	  dbcsr_lib/dbcsr_mm_hostdrv__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_mm_hostdrv__nametype1_.template,
	  dbcsr_lib/dbcsr_mm_hostdrv_c.F, dbcsr_lib/dbcsr_mm_hostdrv_d.F,
	  dbcsr_lib/dbcsr_mm_hostdrv_s.F, dbcsr_lib/dbcsr_mm_hostdrv_z.F,
	  dbcsr_lib/dbcsr_mm_multrec.F, dbcsr_lib/dbcsr_mm_sched.F,
	  dbcsr_lib/dbcsr_mm_types.F, dbcsr_lib/dbcsr_operations.F,
	  dbcsr_lib/dbcsr_operations_low.F,
	  dbcsr_lib/dbcsr_operations_low__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_operations_low__nametype1_.template,
	  dbcsr_lib/dbcsr_operations_low_c.F,
	  dbcsr_lib/dbcsr_operations_low_d.F,
	  dbcsr_lib/dbcsr_operations_low_s.F,
	  dbcsr_lib/dbcsr_operations_low_z.F, dbcsr_lib/dbcsr_ptr_util.F,
	  dbcsr_lib/dbcsr_ptr_util__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_ptr_util__nametype1_.template,
	  dbcsr_lib/dbcsr_ptr_util_c.F, dbcsr_lib/dbcsr_ptr_util_d.F,
	  dbcsr_lib/dbcsr_ptr_util_i.F, dbcsr_lib/dbcsr_ptr_util_s.F,
	  dbcsr_lib/dbcsr_ptr_util_z.F, dbcsr_lib/dbcsr_transformations.F,
	  dbcsr_lib/dbcsr_types.F, dbcsr_lib/dbcsr_work_operations.F,
	  dbcsr_tests.F, f77_interface.F, input_cp2k.F, library_tests.F,
	  preconditioner.F, timings.F: revert commit for the timing being,
	  as it exposes a pre-existing tricky bug.

2013-07-26 04:58  vondele

	* [r13044] dbcsr_lib/dbcsr_mm_cudadrv.F: more g95 workarounds

2013-07-26 04:41  vondele

	* [r13043] cp_log_handling.F: make explicit a default save

2013-07-25 19:57  vondele

	* [r13042] dbcsr_lib/dbcsr_cuda_event.F: another g95 workaround

2013-07-25 14:05  oschuett

	* [r13041] dbcsr_lib/dbcsr_cuda_stream.F: Fix g95 compilation.

2013-07-25 13:49  oschuett

	* [r13040] OBJECTDEFS, cp2k_runs.F, cp_dbcsr_interface.F,
	  cp_error_handling.F, cp_log_handling.F, cuda_profiling.F,
	  dbcsr_lib/OBJECTDEFS, dbcsr_lib/dbcsr_block_access.F,
	  dbcsr_lib/dbcsr_block_operations.F, dbcsr_lib/dbcsr_config.F,
	  dbcsr_lib/dbcsr_cuda_device.F, dbcsr_lib/dbcsr_cuda_devmem.F,
	  dbcsr_lib/dbcsr_cuda_devmem__nametype_.instantiation,
	  dbcsr_lib/dbcsr_cuda_devmem__nametype_.template,
	  dbcsr_lib/dbcsr_cuda_devmem_c4.F,
	  dbcsr_lib/dbcsr_cuda_devmem_c8.F,
	  dbcsr_lib/dbcsr_cuda_devmem_i4.F,
	  dbcsr_lib/dbcsr_cuda_devmem_i8.F,
	  dbcsr_lib/dbcsr_cuda_devmem_r4.F,
	  dbcsr_lib/dbcsr_cuda_devmem_r8.F, dbcsr_lib/dbcsr_cuda_event.F,
	  dbcsr_lib/dbcsr_cuda_hostmem.F,
	  dbcsr_lib/dbcsr_cuda_hostmem__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_cuda_hostmem__nametype1_.template,
	  dbcsr_lib/dbcsr_cuda_hostmem_c.F,
	  dbcsr_lib/dbcsr_cuda_hostmem_d.F,
	  dbcsr_lib/dbcsr_cuda_hostmem_i.F,
	  dbcsr_lib/dbcsr_cuda_hostmem_l.F,
	  dbcsr_lib/dbcsr_cuda_hostmem_r.F,
	  dbcsr_lib/dbcsr_cuda_hostmem_z.F, dbcsr_lib/dbcsr_cuda_memory.F,
	  dbcsr_lib/dbcsr_cuda_memory__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_cuda_memory__nametype1_.template,
	  dbcsr_lib/dbcsr_cuda_memory_c.F, dbcsr_lib/dbcsr_cuda_memory_d.F,
	  dbcsr_lib/dbcsr_cuda_memory_i.F, dbcsr_lib/dbcsr_cuda_memory_l.F,
	  dbcsr_lib/dbcsr_cuda_memory_r.F, dbcsr_lib/dbcsr_cuda_memory_z.F,
	  dbcsr_lib/dbcsr_cuda_methods.F,
	  dbcsr_lib/dbcsr_cuda_methods__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_cuda_methods__nametype1_.template,
	  dbcsr_lib/dbcsr_cuda_methods_c.F,
	  dbcsr_lib/dbcsr_cuda_methods_d.F,
	  dbcsr_lib/dbcsr_cuda_methods_i.F,
	  dbcsr_lib/dbcsr_cuda_methods_l.F,
	  dbcsr_lib/dbcsr_cuda_methods_r.F,
	  dbcsr_lib/dbcsr_cuda_methods_z.F,
	  dbcsr_lib/dbcsr_cuda_operations.F,
	  dbcsr_lib/dbcsr_cuda_operations__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_cuda_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_cuda_operations_c.F,
	  dbcsr_lib/dbcsr_cuda_operations_d.F,
	  dbcsr_lib/dbcsr_cuda_operations_i.F,
	  dbcsr_lib/dbcsr_cuda_operations_l.F,
	  dbcsr_lib/dbcsr_cuda_operations_r.F,
	  dbcsr_lib/dbcsr_cuda_operations_z.F,
	  dbcsr_lib/dbcsr_cuda_stream.F, dbcsr_lib/dbcsr_cuda_types.F,
	  dbcsr_lib/dbcsr_data_methods.F,
	  dbcsr_lib/dbcsr_data_methods__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_data_methods__nametype1_.template,
	  dbcsr_lib/dbcsr_data_methods_c.F,
	  dbcsr_lib/dbcsr_data_methods_d.F,
	  dbcsr_lib/dbcsr_data_methods_low.F,
	  dbcsr_lib/dbcsr_data_methods_low__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_data_methods_low__nametype1_.template,
	  dbcsr_lib/dbcsr_data_methods_low_c.F,
	  dbcsr_lib/dbcsr_data_methods_low_d.F,
	  dbcsr_lib/dbcsr_data_methods_low_s.F,
	  dbcsr_lib/dbcsr_data_methods_low_z.F,
	  dbcsr_lib/dbcsr_data_methods_s.F,
	  dbcsr_lib/dbcsr_data_methods_z.F, dbcsr_lib/dbcsr_datatype.F,
	  dbcsr_lib/dbcsr_index_operations.F, dbcsr_lib/dbcsr_mempool.F,
	  dbcsr_lib/dbcsr_message_passing.F, dbcsr_lib/dbcsr_methods.F,
	  dbcsr_lib/dbcsr_mm_cannon.F, dbcsr_lib/dbcsr_mm_csr.F,
	  dbcsr_lib/dbcsr_mm_cudadrv.F, dbcsr_lib/dbcsr_mm_driver.F,
	  dbcsr_lib/dbcsr_mm_hostdrv.F,
	  dbcsr_lib/dbcsr_mm_hostdrv__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_mm_hostdrv__nametype1_.template,
	  dbcsr_lib/dbcsr_mm_hostdrv_c.F, dbcsr_lib/dbcsr_mm_hostdrv_d.F,
	  dbcsr_lib/dbcsr_mm_hostdrv_s.F, dbcsr_lib/dbcsr_mm_hostdrv_z.F,
	  dbcsr_lib/dbcsr_mm_multrec.F, dbcsr_lib/dbcsr_mm_sched.F,
	  dbcsr_lib/dbcsr_mm_stack.F,
	  dbcsr_lib/dbcsr_mm_stack__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_mm_stack__nametype1_.template,
	  dbcsr_lib/dbcsr_mm_stack_c.F, dbcsr_lib/dbcsr_mm_stack_d.F,
	  dbcsr_lib/dbcsr_mm_stack_s.F, dbcsr_lib/dbcsr_mm_stack_z.F,
	  dbcsr_lib/dbcsr_mm_types.F, dbcsr_lib/dbcsr_operations.F,
	  dbcsr_lib/dbcsr_operations__nametype1__.instantiation,
	  dbcsr_lib/dbcsr_operations__nametype1__.template,
	  dbcsr_lib/dbcsr_operations_c_.F, dbcsr_lib/dbcsr_operations_d_.F,
	  dbcsr_lib/dbcsr_operations_low.F,
	  dbcsr_lib/dbcsr_operations_low__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_operations_low__nametype1_.template,
	  dbcsr_lib/dbcsr_operations_low_c.F,
	  dbcsr_lib/dbcsr_operations_low_d.F,
	  dbcsr_lib/dbcsr_operations_low_s.F,
	  dbcsr_lib/dbcsr_operations_low_z.F,
	  dbcsr_lib/dbcsr_operations_s_.F, dbcsr_lib/dbcsr_operations_z_.F,
	  dbcsr_lib/dbcsr_pq_methods.F, dbcsr_lib/dbcsr_pq_types.F,
	  dbcsr_lib/dbcsr_ptr_util.F,
	  dbcsr_lib/dbcsr_ptr_util__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_ptr_util__nametype1_.template,
	  dbcsr_lib/dbcsr_ptr_util_c.F, dbcsr_lib/dbcsr_ptr_util_d.F,
	  dbcsr_lib/dbcsr_ptr_util_i.F, dbcsr_lib/dbcsr_ptr_util_s.F,
	  dbcsr_lib/dbcsr_ptr_util_z.F, dbcsr_lib/dbcsr_transformations.F,
	  dbcsr_lib/dbcsr_types.F, dbcsr_lib/dbcsr_work_operations.F,
	  dbcsr_tests.F, f77_interface.F, input_cp2k.F, library_tests.F,
	  preconditioner.F, timings.F: Improve DBCSR cuda performance
	  through asynchronicity, new kernels by Peter Messmer.

2013-07-24 11:55  jhutter

	* [r13039] ai_onecenter.F, atom_kind_orbitals.F, atom_operators.F,
	  atomic_kind_types.F, input_constants.F, input_cp2k_dft.F,
	  qs_core_hamiltonian.F, qs_environment.F, rel_control_types.F:
	  Relativistic corrections for atomic blocks:
	  Methods implemented: DKH(2), DKH(3), ZORA(MP), scZORA(MP)
	  6 new regtests in tests/QS/regtest-rel

2013-07-19 14:10  mandes

	* [r13038] tmc_analysis.F, tmc_file_io.F: TMC analysis file opening
	  bug fix

2013-07-17 13:06  tlaino

	* [r13036] force_env_methods.F, input_cp2k_qmmm.F: allow the
	  printing of QMMM dipole

2013-07-16 16:27  jhutter

	* [r13034] atom_electronic_structure.F, atom_operators.F,
	  atom_output.F, input_constants.F, input_cp2k_atom.F: Atom code:
	  implemented scaled ZORA with model potential

2013-07-15 16:26  mandes

	* [r13033] tmc_tree_acceptance.F, tmc_tree_search.F: TMC PT bug
	  fix:
	  - checked too much for existing pointers

2013-07-15 11:20  oschuett

	* [r13032] input_cp2k_hfx.F: Input Description Change (Andreas
	  Gloess)

2013-07-15 07:56  jhutter

	* [r13031] qs_dftb_coulomb.F, qs_dftb_matrices.F,
	  qs_integrate_potential.F, qs_neighbor_lists.F, qs_scf.F,
	  scptb_core_interactions.F, scptb_core_matrix.F,
	  scptb_ks_matrix.F, scptb_utils.F: SCPTB: Many bug fixes, still
	  far from full functionality.

2013-07-10 13:02  mkrack

	* [r13030] arch_lib/OBJECTDEFS, lib/OBJECTDEFS: sort

2013-07-10 12:06  mkrack

	* [r13029] dbcsr_lib/OBJECTDEFS: sort

2013-07-10 11:46  mkrack

	* [r13028] fft_lib/OBJECTDEFS, fft_lib/fftcu_lib.F: Remove empty
	  file; sort

2013-07-10 11:19  mkrack

	* [r13027] OBJECTDEFS: sort

2013-07-09 11:58  mandes

	* [r13026] input_cp2k_tmc.F: bug fix:
	  correct the missed line break

2013-07-09 09:01  mandes

	* [r13025] input_cp2k_tmc.F: correct the TMC input manual
	  description

2013-07-09 07:04  mandes

	* [r13024] input_cp2k_tmc.F, tmc_dot_tree.F, tmc_master.F: TMC:
	  file open corrected
	  and some output corrections

2013-07-05 11:34  mkrack

	* [r13023] cell_types.F: Prettify

2013-07-04 15:24  jhutter

	* [r13022] fft_lib/ctrig.F, fft_lib/fftpre.F, fft_lib/fftrot.F,
	  fft_lib/fftstp.F: Small change in Copyright text

2013-07-04 12:33  jhutter

	* [r13021] pw_env_methods.F: Bug fix for vdW non-local functionals:
	  reduced cutoff/large number of
	  CPU case, disable block distribution (not allowed for subgrids)

2013-07-04 08:53  ibethune

	* [r13020] cell_types.F: Take extra care to ensure orthorhombic
	  cells are strictly orthorhombic on platforms with non-standard
	  floating-point arithmetic

2013-07-02 12:13  vondele

	* [r13019] qs_energy.F: fix an undefined pointer (Vittorio)

2013-07-02 08:07  mandes

	* [r13018] tmc_analysis.F, tmc_calculations.F, tmc_dot_tree.F,
	  tmc_file_io.F, tmc_messages.F, tmc_moves.F, tmc_setup.F,
	  tmc_types.F: TMC bug fix
	  - file opening corrected
	  - REAL type usage corrected

2013-07-01 18:25  mkrack

	* [r13017] message_passing.F: Fix (outdated) timer routine call

2013-07-01 13:19  marci73

	* [r13016] input_cp2k_dft.F: get rid of the leftover of a removed
	  section

2013-06-29 10:15  mkrack

	* [r13015] tmc_analysis.F, tmc_setup.F, tmc_tree_types.F: Fix
	  memory leaks (workaround); prettify

2013-06-27 14:09  ibethune

	* [r13014] dbcsr_lib/dbcsr_methods.F: More robust occupation
	  calculation to handle the case where real(a)/real(a) != 1 on some
	  architectures (e.g. Intel MIC)

2013-06-27 13:15  mandes

	* [r13013] tmc_analysis.F, tmc_analysis_types.F, tmc_setup.F,
	  tmc_tree_build.F, tmc_tree_types.F, tmc_worker.F: TMC bug fix
	  - correct deallocation problems (memory leaks)

2013-06-27 09:27  ibethune

	* [r13012] dbcsr_lib/dbcsr_index_operations.F,
	  dbcsr_lib/dbcsr_util.F: Minor bugfixes (format string & typo)

2013-06-27 09:16  mandes

	* [r13011] tmc_tree_build.F, tmc_tree_references.F: TMC bug fix
	  - starting global tree element reference corrected

2013-06-27 06:05  mandes

	* [r13010] tmc_analysis_types.F, tmc_master.F, tmc_setup.F,
	  tmc_types.F, tmc_worker.F: TMC bug fix
	  - correct the tmc atom deallocation

2013-06-26 21:53  mandes

	* [r13009] tmc_tree_build.F: TMC deallocation bug fix

2013-06-26 19:21  mandes

	* [r13008] tmc_analysis.F, tmc_analysis_types.F, tmc_setup.F,
	  tmc_tree_build.F, tmc_tree_types.F, tmc_types.F, tmc_worker.F:
	  TMC corrected deallocation
	  (reduce memory leaks)

2013-06-26 13:19  ibethune

	* [r13007] cp_dbcsr_interface.F: Remove a duplicate USE (module is
	  included via cp_common_uses.h)

2013-06-26 12:29  mandes

	* [r13005] OBJECTDEFS, cell_types.F, cp2k_runs.F,
	  cp_external_control.F, environment.F, f77_interface.F, header.F,
	  input_constants.F, input_cp2k.F, input_cp2k_mm.F,
	  input_cp2k_motion.F, input_cp2k_tmc.F, mathlib.F,
	  message_passing.F, optimize_input.F, qs_scf.F, tmc_analysis.F,
	  tmc_analysis_types.F, tmc_calculations.F, tmc_cancelation.F,
	  tmc_dot_tree.F, tmc_file_io.F, tmc_master.F, tmc_messages.F,
	  tmc_move_handle.F, tmc_move_types.F, tmc_moves.F, tmc_setup.F,
	  tmc_stati.F, tmc_tree_acceptance.F, tmc_tree_build.F,
	  tmc_tree_references.F, tmc_tree_search.F, tmc_tree_types.F,
	  tmc_types.F, tmc_utils.F, tmc_worker.F: Tree Monte Carlo (TMC)
	  integration in the trunk
	  with source and regtest files

2013-06-26 09:47  mkrack

	* [r13003] fist_nonbond_force.F: Further OpenMP tuning of the Fist
	  nonbonded interaction loop

2013-06-25 14:10  mkrack

	* [r13002] input_cp2k_motion.F: Prettify

2013-06-25 13:53  mkrack

	* [r13001] fist_nonbond_force.F: Tune OpenMP scalability by using
	  atomic instead of critical

2013-06-25 11:30  jhutter

	* [r13000] fft_lib/ctrig.F, fft_lib/fftpre.F, fft_lib/fftrot.F,
	  fft_lib/fftstp.F: Change of license

2013-06-25 07:02  mmcgrathcp2k

	* [r12998] input_cp2k_motion.F, mc_types.F: Updating MC input, part
	  1

2013-06-24 13:49  mkrack

	* [r12996] fist_nonbond_force.F: OpenMP parallelisation of Fist
	  nonbonded interactions; reset various regtests due to numerical
	  noise

2013-06-20 10:04  ibethune

	* [r12995] fft_lib/fftw3_lib.F: Remove a superfluous variable in 3D
	  FFT

2013-06-19 12:27  mkrack

	* [r12993] cp_fm_diag.F: Separate elpa more cleanly

2013-06-19 11:50  mkrack

	* [r12992] cp_dbcsr_operations.F: Prettify; extent release doc

2013-06-18 15:40  vondele

	* [r12989] cp_dbcsr_operations.F: a first go at OMP-ing
	  cp_dbcsr_multiply_local_d, needs improvements

2013-06-18 11:54  vondele

	* [r12986] dbcsr_lib/dbcsr_operations.F: OMP parallel dbcsr_filter

2013-06-18 06:50  vondele

	* [r12985] cp_lbfgs_geo.F, kg_environment_types.F: properly
	  deallocate kg_env if not used. Initialize converged flag for
	  LBFGS

2013-06-14 22:13  oschuett

	* [r12984] input_cp2k_qmmm.F: Input Description Change (Matt
	  Watkins)

2013-06-13 13:35  oschuett

	* [r12978] input_cp2k_dft.F: Input Description Change

2013-06-13 13:35  mkrack

	* [r12977] cp2k_info.F: Increment CP2K development version number

2013-06-12 14:29  fschiff

	* [r12967] bfgs_optimizer.F, dm_ls_scf_curvy.F: slight change in
	  optimization parameters improving curvy steps and bfgs

2013-06-12 10:11  vondele

	* [r12966] dbcsr_lib/dbcsr_transformations.F: avoid potentially
	  quadratic loop (Hossein).

2013-06-12 08:05  delben

	* [r12965] qs_vxc_atom.F: This modification avoid out of bound when
	  using Meta GGA functional with
	  GAPW.

2013-06-12 07:05  vondele

	* [r12963] dbcsr_lib/dbcsr_transformations.F: use int_8 and
	  precompute things (Hossein).

2013-06-11 17:21  vondele

	* [r12962] dbcsr_lib/dbcsr_cuda_device.F: workaround for a bug.

2013-06-10 12:22  oschuett

	* [r12956] input_optimize_basis.F: Input Description Change
	  (Matthias Krack)

2013-06-07 12:59  vondele

	* [r12953] dbcsr_lib/dbcsr_operations.F: use proper return type for
	  scnrm2 (Vittorio)

2013-06-06 13:32  fschiff

	* [r12952] optbas_fenv_manipulation.F, optbas_opt_utils.F,
	  optimize_basis.F: adding approximate energy to optimization
	  criterium

2013-06-06 12:43  fschiff

	* [r12951] OBJECTDEFS, qs_energy.F, qs_energy_utils.F,
	  qs_ks_apply_restraints.F, qs_ks_methods.F, qs_ks_utils.F,
	  qs_scf.F, rt_propagation.F, rt_propagation_methods.F: more
	  refactoring, adjusting RTP to a more unified call structure

2013-06-06 09:22  mkrack

	* [r12950] input_cp2k_dft.F, optbas_fenv_manipulation.F,
	  optimize_basis_utils.F, qs_mo_types.F: Prettify; allow only for
	  integer numbers of alpha and beta electrons with smearing for
	  fixed_mag_mom = -1

2013-06-06 08:17  fschiff

	* [r12949] qs_energy.F: refactoring of qs_energy_scf

2013-06-05 13:37  fschiff

	* [r12946] optbas_fenv_manipulation.F, optimize_basis.F,
	  optimize_basis_utils.F: bugfixes and refactoring ofr basis
	  optimization

2013-06-03 11:46  vondele

	* [r12944] dm_ls_scf.F, dm_ls_scf_methods.F: add homo-lumo
	  computation after curvy

2013-06-02 15:48  vondele

	* [r12943] population_analyses.F: fix format

2013-06-02 15:42  vondele

	* [r12942] dm_ls_scf_methods.F: refactor compute_homo_lumo out of
	  the trs4 routine

2013-06-02 14:24  vondele

	* [r12941] dm_ls_scf_methods.F: further reordering to save mem

2013-06-02 13:33  vondele

	* [r12940] dm_ls_scf_methods.F: reorder some allocates to save
	  memory

2013-06-02 10:15  vondele

	* [r12938] qs_scf_post_gpw.F: cleanup, move Mulliken charges to
	  computed MO free results for LS usage

2013-06-02 09:28  vondele

	* [r12937] dm_ls_chebyshev.F: fix format

2013-06-02 07:19  vondele

	* [r12936] cp_dbcsr_util.F, dm_ls_chebyshev.F, dm_ls_scf.F,
	  dm_ls_scf_methods.F, dm_ls_scf_types.F, input_cp2k_ls.F,
	  iterate_matrix.F: some cleanup of lanczos usage

2013-06-01 17:49  mkrack

	* [r12935] pw_grids.F: Prettify

2013-06-01 16:08  vondele

	* [r12934] OBJECTDEFS, input_cp2k_dft.F, input_cp2k_ls.F: split a
	  large file

2013-06-01 12:11  vondele

	* [r12933] dm_ls_scf_curvy.F: adjust format

2013-06-01 12:10  vondele

	* [r12932] dm_ls_scf.F: prettify

2013-06-01 09:53  vondele

	* [r12931] dm_ls_scf.F: output checksum on write

2013-06-01 09:53  vondele

	* [r12930] pw_methods.F, pw_methods_cuda.F: prettify

2013-05-31 15:24  jhutter

	* [r12929] cp_control_types.F, cp_control_utils.F,
	  input_cp2k_dft.F, scptb_ks_matrix.F: Add SCPTB option for non-SCF
	  TB

2013-05-31 15:23  jhutter

	* [r12928] cuda_device.F, cuda_memory.F, environment.F,
	  f77_interface.F, metadynamics.F: Prettify

2013-05-31 14:11  oschuett

	* [r12926] fft_tools.F: prettify of fft_tools.F

2013-05-31 07:51  marci73

	* [r12922] force_env_types.F, input_cp2k_free_energy.F,
	  metadynamics.F, metadynamics_types.F, metadynamics_utils.F: mtd:
	  optional cutoff of hills tail and slow growth of V_mtd

2013-05-29 13:32  vondele

	* [r12921] bibliography.F: fix DOI

2013-05-29 12:40  oschuett

	* [r12920] OBJECTDEFS, arch_lib/ma_affinity.F,
	  arch_lib/machine_architecture.F, cp2k_runs.F, cuda_device.F,
	  cuda_memory.F, environment.F, f77_interface.F,
	  fft_lib/OBJECTDEFS, fft_lib/fft_lib.F, fft_lib/fftcu_lib.F,
	  fft_tools.F, input_constants.F, input_cp2k.F, lib/fast.F,
	  library_tests.F, pw_grid_types.F, pw_grids.F, pw_methods.F,
	  pw_methods_cuda.F: Improved cuda acceleration of FFTs, renamed
	  flag to __PW_CUDA (Andreas Gloess).

2013-05-27 13:41  oschuett

	* [r12918] ai_coulomb_test.F, ai_geminals.F, ai_oneelectron.F,
	  ai_overlap_ppl.F, atom.F, atom_energy.F, atom_fit.F,
	  atom_kind_orbitals.F, atom_operators.F, atom_optimization.F,
	  atom_output.F, atom_types.F, atom_utils.F, atom_xc.F,
	  cp_symmetry.F, hfx_ri_gemopt.F, k290.F, mathlib.F, molsym.F,
	  particle_types.F, qs_dispersion_nonloc.F,
	  qs_dispersion_pairpot.F, qs_environment.F, qs_geminals.F,
	  qs_harmonics_atom.F: fixed implied save of failure variables

2013-05-27 13:24  vondele

	* [r12917] ai_eri_debug.F, ai_geminals_debug.F, atom_fit.F,
	  atom_output.F, atom_utils.F, k290.F: some more implied saves
	  corrected

2013-05-27 12:53  vondele

	* [r12916] gopt_f77_methods.F, lib/fast.F: add a couple of implicit
	  none

2013-05-26 18:04  vondele

	* [r12914] basis_set_types.F, dbcsr_lib/dbcsr_test_methods.F,
	  dbcsr_lib/dbcsr_work_operations.F, eigenvalueproblems.F,
	  force_env_methods.F, input_cp2k_restarts.F, library_tests.F,
	  linear_systems.F, neb_utils.F, qs_mo_types.F,
	  qs_neighbor_lists.F, qs_oce_types.F, qs_rho0_methods.F,
	  qs_rho_atom_methods.F, qs_scf_post_gpw.F, sap_kind_types.F,
	  scp_coeff_types.F, scptb_utils.F, semi_empirical_mpole_methods.F,
	  vibrational_analysis.F, xc_ke_gga.F, xc_perdew_wang.F, xc_tfw.F,
	  xc_thomas_fermi.F, xc_xalpha.F: fix a few incorrect uses of
	  implied save. Either correctly use the parameter attribute,
	  explicit save attribute, or initialize at the beginning of the
	  procedure

2013-05-24 22:36  mkrack

	* [r12912] atom_energy.F, atom_types.F, cp2k_shell.F,
	  cp_control_utils.F, cp_dbcsr_output.F, cp_fm_struct.F,
	  dm_ls_scf.F, environment.F, force_env_methods.F, fparser.F,
	  input_section_types.F, input_val_types.F, mathlib.F,
	  mode_selective.F, molecular_states.F, pair_potential.F,
	  parallel_rng_types.F, preconditioner.F, qmmm_force_mixing.F,
	  qmmm_main.F, qs_efield_berry.F, qs_kinetic.F,
	  qs_linres_epr_nablavks.F, qs_overlap.F, qs_tddfpt_eigensolver.F,
	  reftraj_util.F, rt_propagation_utils.F, stm_images.F,
	  timings_report.F, xc_derivatives.F, xc_libxc.F: Prettify; use
	  default_string_length, if appropriate; 1 regtest changed as
	  workaround for Intel compiler

2013-05-24 13:23  vondele

	* [r12910] dbcsr_lib/dbcsr_io.F: more fixes for large files

2013-05-24 06:38  tlaino

	* [r12908] al_system_types.F, force_env_methods.F,
	  qmmm_force_mixing.F, qmmm_main.F, thermostat_methods.F: bug fixes
	  (adaptive qmmm) (Noam)

2013-05-24 06:26  vondele

	* [r12907] dbcsr_lib/dbcsr_io.F: fix some problems with binary
	  reads of large files

2013-05-23 19:03  vondele

	* [r12906] dbcsr_lib/dbcsr_io.F, dbcsr_lib/dbcsr_message_passing.F,
	  dbcsr_lib/dbcsr_transformations.F: fix memory leaks on binary
	  read (Hossein)

2013-05-23 09:33  mkrack

	* [r12905] optimize_basis_utils.F: Do not rely on the * format (fix
	  for the Intel compiler)

2013-05-23 08:12  mkrack

	* [r12903] optbas_fenv_manipulation.F: Prettify

2013-05-23 06:07  vondele

	* [r12902] dbcsr_lib/dbcsr_io.F, dbcsr_lib/dbcsr_message_passing.F,
	  dbcsr_lib/dbcsr_message_passing__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_message_passing__nametype1_.template,
	  dbcsr_lib/dbcsr_message_passing_c.F,
	  dbcsr_lib/dbcsr_message_passing_d.F,
	  dbcsr_lib/dbcsr_message_passing_i.F,
	  dbcsr_lib/dbcsr_message_passing_l.F,
	  dbcsr_lib/dbcsr_message_passing_r.F,
	  dbcsr_lib/dbcsr_message_passing_z.F: assorted fixes for binary_io
	  (Hossein)

2013-05-21 20:26  vondele

	* [r12901] realspace_grid_cube.F: check for cube file format limit

2013-05-21 17:31  vondele

	* [r12900] mp2_direct_method.F: avoid a case of implicit save

2013-05-21 14:49  oschuett

	* [r12898] f77_interface.F: Bugfix in generation of new f_env_id

2013-05-21 14:46  vondele

	* [r12897] dbcsr_lib/dbcsr_io.F: don't rely on Fortran2003
	  reallocation on assignment

2013-05-21 12:26  fschiff

	* [r12896] basis_set_types.F, input_cp2k_dft.F,
	  optbas_fenv_manipulation.F, optimize_basis.F: bug fix for long
	  BASIS_FILE names

2013-05-21 10:35  vondele

	* [r12895] dbcsr_lib/dbcsr_message_passing.F, dm_ls_scf.F,
	  dm_ls_scf_types.F, input_cp2k_dft.F: optionally read/write
	  density matrix in LS calculations

2013-05-19 14:34  vondele

	* [r12894] bfgs_optimizer.F: revert r5896 (2007), which was an
	  incorrect spaghetti-transformation (Vittorio).

2013-05-18 07:18  vondele

	* [r12893] colvar_methods.F, cp_cfm_basic_linalg.F,
	  qs_dispersion_nonloc.F, qs_gspace_mixing.F: Fix loss of
	  precision, CMPLX yields a single precision result unless
	  specified explicitly (Vittorio)

2013-05-17 12:58  vondele

	* [r12892] qs_neighbor_lists.F: fix quadratic behavior

2013-05-17 11:53  vondele

	* [r12891] kg_vertex_coloring_methods.F: remove stray write

2013-05-17 11:12  vondele

	* [r12890] input_constants.F, input_cp2k_dft.F, kg_environment.F,
	  kg_environment_types.F, kg_vertex_coloring_methods.F: some kg
	  coloring improvements

2013-05-15 19:02  vondele

	* [r12889] cell_types.F, virial_types.F: bug fix: release should
	  nullify the pointer (Vittorio)

2013-05-09 09:47  ibethune

	* [r12888] fft_lib/fftw3_lib.F: Fix build break (for once, Intel is
	  more permissive than g95 & gfortran)

2013-05-09 09:28  ibethune

	* [r12887] fft_lib/fftw3_lib.F, fft_tools.F: Abort if Intel MKL's
	  FFTW3 wrapper is used in threaded builds as it is not (currently)
	  thread-safe.

2013-05-08 11:13  ibethune

	* [r12885] machine_intel.F: Add Linux memory reporting to intel
	  machine file

2013-05-08 10:59  fschiff

	* [r12884] qs_integrate_potential.F, qs_ks_methods.F: enable stress
	  tensor for NLCC pseudos/ fix bug for admm and nlcc

2013-05-07 15:10  oschuett

	* [r12882] dbcsr_lib/dbcsr_mm_driver.F,
	  dbcsr_lib/dbcsr_operations.F: re-enabled support for multiple
	  cuda devices

2013-05-07 07:21  tlaino

	* [r12881] input_cp2k_thermostats.F: bug fix

2013-05-06 12:22  delben

	* [r12879] atomic_kind_types.F, input_cp2k_mp2.F, mp2_gpw.F,
	  mp2_ri_gpw.F, mp2_setup.F, mp2_types.F: Reset auxiliary basis
	  normalization, add a key for calculating the
	  condition number of the (P|Q) matrix for the RI methods.

2013-05-03 09:41  tlaino

	* [r12878] metadynamics.F: remove (assumed-to-be) dbg statements

2013-05-03 09:40  tlaino

	* [r12877] md_conserved_quantities.F, md_energies.F, qmmm_main.F:
	  bug fix (DOF)

2013-05-03 09:26  marci73

	* [r12876] cell_types.F, free_energy_types.F,
	  input_cp2k_free_energy.F, md_run.F, metadynamics.F,
	  metadynamics_types.F, metadynamics_utils.F: cp2k-plumed interface
	  (Ralph), it works with the version 1.3 of plumed
	  see in INSTALL how to compile them together
	  in plumed a couple of files have to be changedi and a pach script
	  has to
	  be added, the developers of plumed
	  have been informed and should soon provide the required
	  modifications in
	  their repository.
	  
	  We are considering to prepare the inteface also for the new
	  version of
	  plumed, which at the moment is still in a beta phase

2013-05-03 07:29  tlaino

	* [r12875] md_conserved_quantities.F, md_energies.F, qmmm_main.F:
	  bug fix (NOF for adaptive QMMM)

2013-05-02 15:07  fschiff

	* [r12874] optimize_basis.F: bug fix for set assignments

2013-05-02 14:54  jhutter

	* [r12873] mulliken.F, semi_empirical_mpole_methods.F: Make
	  multipole calculation for SCP-NDDO more robust for different
	  parameter sets

2013-05-02 14:53  jhutter

	* [r12872] lri_environment_methods.F: Bug fix for not initialized
	  variable

2013-05-02 14:52  jhutter

	* [r12871] cp2k_runs.F, input_cp2k.F, optimize_basis_utils.F:
	  Prettify

2013-05-02 12:39  fschiff

	* [r12869] optimize_basis.F, optimize_basis_utils.F: fix for file
	  path and regtests

2013-05-02 09:29  fschiff

	* [r12868] OBJECTDEFS, admm_methods.F, admm_types.F, cp2k_runs.F,
	  f77_interface.F, input_constants.F, input_cp2k.F,
	  input_optimize_basis.F, optbas_fenv_manipulation.F,
	  optbas_opt_utils.F, optimize_basis.F, optimize_basis_types.F,
	  optimize_basis_utils.F: 1st version of a general basis fitting
	  method

2013-05-02 09:17  tlaino

	* [r12867] topology_amber.F: bug fix for K (amber FF) (Letif)

2013-05-02 07:13  tlaino

	* [r12866] qs_mo_types.F: bug fix for adaptive QM/MM

2013-05-01 09:30  ibethune

	* [r12865] cp_dbcsr_util.F: Avoid numerical divergence of
	  replicated calculation (only affects psmp build) by doing
	  calculation on rank 0 only and broadcasting the result

2013-04-29 13:51  ibethune

	* [r12864] qs_scf_block_davidson.F: And fix another if statement
	  which assumes short-circuit evaluation

2013-04-26 15:25  ibethune

	* [r12862] qs_scf_block_davidson.F: Expand an IF statement to avoid
	  segfault if the compiler (Intel) chooses to evaluate the second
	  operand even if the first is false.

2013-04-26 14:25  jhutter

	* [r12861] atom_energy.F, atom_output.F, qs_dispersion_nonloc.F:
	  Prettify and reset one test (vdW) for numerics.

2013-04-26 10:55  ibethune

	* [r12860] input_cp2k_restarts.F: And some more uninit variables...

2013-04-26 10:31  ibethune

	* [r12859] qs_dispersion_nonloc.F: Fix an uninitialised variable

2013-04-26 10:04  ibethune

	* [r12858] cp_dbcsr_util.F: Fix dummy parameter intent

2013-04-26 08:52  jhutter

	* [r12857] atom_energy.F, atom_output.F, input_cp2k_atom.F: Print
	  out the orbital expansion coefficients in
	  the atom program (Toon Verstraelen)

2013-04-23 13:39  jhutter

	* [r12856] qs_dftb_coulomb.F: DFTB: bug fix for stress tensor in
	  parallel runs

2013-04-23 13:38  jhutter

	* [r12855] scptb_utils.F: Correct recent change, core potential
	  radius for SCPTB

2013-04-23 11:29  jhutter

	* [r12854] scptb_utils.F: Correct calculation of radius of
	  interaction for
	  SCPTB core interaction

2013-04-22 14:14  tlaino

	* [r12852] semi_empirical_parameters.F: bug fix P param am1

2013-04-22 12:05  oschuett

	* [r12851] cp_log_handling.F: Bugfix: cp_logger_create() ignored
	  template_logger%iter_info

2013-04-18 15:06  ibethune

	* [r12848] dbcsr_lib/dbcsr_ptr_util.F,
	  dbcsr_lib/dbcsr_ptr_util__nametype1_.template,
	  dbcsr_lib/dbcsr_ptr_util_c.F, dbcsr_lib/dbcsr_ptr_util_d.F,
	  dbcsr_lib/dbcsr_ptr_util_s.F, dbcsr_lib/dbcsr_ptr_util_z.F:
	  Bugfix: Ensure arrays are zeroed correctly when expanding a
	  zero-length array

2013-04-18 12:50  delben

	* [r12847] rpa_ri_gpw.F: Improvements in communication RPA module
	  (create_integ_mat)

2013-04-18 08:59  vondele

	* [r12846] mulliken.F: only use quadrupoles if computed (Vittorio)

2013-04-18 08:46  vondele

	* [r12845] scptb_ks_matrix.F: can't pass a nullified pointer to
	  scp_coulomb and tb_coulomb

2013-04-18 08:39  vondele

	* [r12844] xc_perdew_wang.F: init variable to zero (Vittorio)

2013-04-17 10:45  vondele

	* [r12842] external_potential_types.F: fix leak

2013-04-17 08:30  vondele

	* [r12839] external_potential_types.F: fix restart file for
	  pseudopotentials with special features (e.g. NLCC).

2013-04-16 19:29  vondele

	* [r12838] dm_ls_scf_curvy.F: protect m_flush calls for negative
	  unit numbers (Ted Packwood)

2013-04-12 04:06  mkrack

	* [r12836] dbcsr_lib/dbcsr_data_operations.F, qs_gspace_mixing.F,
	  qs_scf.F: Fix g-space mixing in the case of a cell change

2013-04-11 16:09  ibethune

	* [r12834] dbcsr_lib/dbcsr_transformations.F: Avoid increment of
	  uninitialised variables (which are never used in any case)

2013-04-11 14:36  ibethune

	* [r12833] dbcsr_lib/dbcsr_mp_operations.F,
	  dbcsr_lib/dbcsr_mp_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_mp_operations_c.F,
	  dbcsr_lib/dbcsr_mp_operations_d.F,
	  dbcsr_lib/dbcsr_mp_operations_s.F,
	  dbcsr_lib/dbcsr_mp_operations_z.F,
	  dbcsr_lib/dbcsr_transformations.F: Change interface to
	  hybrid_alltoall to avoid problems when send/recv buf has length
	  0.

2013-04-11 14:13  jhutter

	* [r12832] scptb_core_interactions.F, scptb_parameters.F,
	  scptb_types.F, scptb_utils.F: SCPTB: New function for short range
	  potential, new parameters (Ralph)

2013-04-11 10:19  ibethune

	* [r12829] dbcsr_lib/dbcsr_data_operations.F,
	  dbcsr_lib/dbcsr_work_operations.F: Move barrier out of subroutine
	  and fix intents to ensure threads never see deallocated array

2013-04-11 09:54  vondele

	* [r12828] qs_resp.F: Fix format (Vittorio)

2013-04-10 22:24  vondele

	* [r12827] library_tests.F: format update

2013-04-10 10:53  ibethune

	* [r12826] dbcsr_lib/dbcsr_mm_cannon.F: Bugfix: move recursion
	  termination check to avoid passing out-of-bounds array sections

2013-04-10 06:53  delben

	* [r12825] rpa_ri_gpw.F: Bug fixed in the creation of the process
	  2D grid in RPA and Laplace-MP2

2013-04-09 13:31  delben

	* [r12824] fft_lib/mltfftsg_tools.F, fft_tools.F,
	  hartree_local_methods.F, hfx_energy_potential.F,
	  input_cp2k_mp2.F, mp2.F, mp2_types.F, qs_environment.F:
	  Calculation of the exact exchange (EXX) contribution to the total
	  energy
	  after RI-dRPA

2013-04-03 13:36  marci73

	* [r12817] colvar_methods.F, input_cp2k_colvar.F: fix uninitialized
	  variable

2013-04-03 12:01  jhutter

	* [r12816] hartree_local_methods.F: Fix for bug report 5 (Ake
	  Sandgren).
	  All temporary arrays allocated and used with same length.
	  GAPW one center terms.

2013-04-03 09:25  jhutter

	* [r12815] beta_gamma_psi.F, dbcsr_lib/dbcsr_types.F, erf_fn.F,
	  fft_lib/fft_kinds.F, fft_lib/fftcu_lib.F, fft_lib/fftsg_lib.F,
	  fft_lib/fftw3_lib.F, fft_lib/mltfftsg.F,
	  fft_lib/mltfftsg_tools.F, fft_tools.F, kinds.F, lapack.F,
	  lib/fast.F, lib/lib_kinds.F, lib/xyz_to_vab_optimised.F,
	  mathconstants.F, message_passing.F: Remove pre-compiler flags
	  __SGL and __FFTSGL. (Andreas Gloess)

2013-03-30 19:20  mkrack

	* [r12809] atom_basis.F, atom_fit.F: Bug fix for UKS atomic
	  calculation with CORE keyword; allow to print more output for
	  atomic basis fit runs

2013-03-29 17:23  vondele

	* [r12808] dm_ls_scf_methods.F: clean up an unused variable

2013-03-29 16:51  vondele

	* [r12807] dm_ls_scf.F: fix logic, make it a hard failure

2013-03-29 16:21  vondele

	* [r12806] iterate_matrix.F: print condition number

2013-03-29 11:25  vondele

	* [r12802] kg_vertex_coloring_methods.F: bug fix: don't use uninit
	  variables

2013-03-29 11:25  vondele

	* [r12801] orbital_transformation_matrices.F,
	  qs_linres_current_utils.F, scptb_ks_matrix.F: prettify

2013-03-28 20:47  ibethune

	* [r12797] qmmm_force_mixing.F, qs_collocate_density.F: Bugfix:
	  nullify pointers before use. Intel compiler doesn't guarantee
	  these are NULL, with
	  predictibly bad results...

2013-03-28 15:56  ibethune

	* [r12796] arch_lib/ma_process_mapping.F, cp_blacs_calls.F,
	  se_ga_tools.F: Fix compiler warnings about unitialised
	  intent(out) variables

2013-03-28 13:41  jhutter

	* [r12795] orbital_transformation_matrices.F, scptb_ks_matrix.F:
	  SCPTB: Full method energy calculation enabled

2013-03-27 09:53  ibethune

	* [r12794] bfgs_optimizer.F, cp_lbfgs_geo.F,
	  cp_lbfgs_optimizer_gopt.F: Added missing RECURSIVE attributes to
	  routines which form part of recursion loops. Strictly required by
	  Fortran standard, gfortran is permissive but required by ifort.

2013-03-26 12:00  ibethune

	* [r12793] fft_lib/OBJECTDEFS: ... and remove one further reference
	  to a now deleted file

2013-03-26 11:51  ibethune

	* [r12792] fft_lib/OBJECTDEFS, fft_lib/fft_kinds.F,
	  fft_lib/fft_kinds_pre.F, fft_lib/fftcu_lib.F: Remove some legacy
	  MKL FFT code

2013-03-25 15:33  marci73

	* [r12791] xas_methods.F: initialize logocal to false

2013-03-25 12:37  jhutter

	* [r12790] force_env_methods.F: Nullify pointers before use.
	  (Andreas Gloess)

2013-03-25 12:08  oschuett

	* [r12789] bfgs_optimizer.F: BFGS: Reset Hessian to unity when
	  matrix diagonalization failes (very rare case).

2013-03-25 12:05  oschuett

	* [r12788] admm_methods.F, bfgs_optimizer.F, cp_dbcsr_diag.F,
	  cp_fm_diag.F, dkh_main.F, preconditioner.F, qs_mo_methods.F,
	  rt_matrix_exp.F, rt_propagation.F, rt_propagation_methods.F,
	  rt_propagator_init.F, rtp_admm_methods.F: Added optional info
	  argument to choose_eigv_solver() for external error handling.

2013-03-24 07:55  vondele

	* [r12786] dbcsr_lib/dbcsr_blas_operations.F: dbcsr_lapack_larnv:
	  use correct intent for iseed.

2013-03-21 16:07  marci73

	* [r12785] qs_linres_methods.F: linres: orthogonalization of Ap

2013-03-21 14:58  marci73

	* [r12784] xas_methods.F: bug fix

2013-03-20 16:31  marci73

	* [r12779] qs_linres_current_utils.F, qs_linres_issc_utils.F,
	  qs_linres_methods.F, qs_linres_module.F, qs_linres_types.F,
	  xas_methods.F: LINRES: external control

2013-03-20 11:55  vondele

	* [r12778] dbcsr_lib/dbcsr_operations.F: prettify with prettify
	  hack

2013-03-20 10:35  tlaino

	* [r12777] dbcsr_lib/dbcsr_operations.F: restoring non-prettified
	  version (something wrong with the prettifier)

2013-03-20 10:06  tlaino

	* [r12776] dbcsr_lib/dbcsr_operations.F: pretty

2013-03-20 10:00  tlaino

	* [r12775] fist_neighbor_lists.F: bug fix + 1 new reg

2013-03-20 08:38  vondele

	* [r12774] cp_dbcsr_interface.F, dbcsr_lib/dbcsr_mm_cannon.F,
	  dbcsr_lib/dbcsr_operations.F: improvements for complex matrices
	  (Martin).

2013-03-19 09:49  fschiff

	* [r12773] dm_ls_scf.F: fix for extrapolation with S preconditioner

2013-03-14 13:43  jhutter

	* [r12767] scptb_utils.F: Updated reading from parameter
	  file(SCPTB), separate global parameters

2013-03-14 13:42  jhutter

	* [r12766] iterate_matrix.F: prettify

2013-03-14 10:20  fschiff

	* [r12763] dm_ls_scf.F, dm_ls_scf_curvy.F, dm_ls_scf_types.F,
	  iterate_matrix.F: bug fix for extrapolation and improve
	  robustness for curvy steps

2013-03-13 20:01  tlaino

	* [r12761] colvar_methods.F, input_cp2k_colvar.F: allow CV rmsd
	  with 1 frame only

2013-03-13 12:58  vondele

	* [r12759] colloc_int_body.f90, gauss_colloc.F: bug fix forces for
	  large grids

2013-03-12 12:31  jhutter

	* [r12757] OBJECTDEFS, qs_dftb_parameters.F, qs_scf.F,
	  qs_scf_post_dftb.F: Print optional Charges and Dipole moment for
	  DFTB

2013-03-09 15:29  vondele

	* [r12755] dm_ls_chebyshev.F: improve write format

2013-03-08 17:12  jhutter

	* [r12753] qs_dftb_matrices.F: Bug fix for DFTB code. Solves a
	  major problem in the calculation of
	  overlap and Hcore matrices.

2013-03-06 18:41  mkrack

	* [r12750] cp2k_runs.F, input_cp2k_subsys.F, string_utilities.F:
	  Enable the use of HTML entity names in the documentation

2013-03-06 15:06  jhutter

	* [r12745] OBJECTDEFS, ai_overlap3.F, atom_kind_orbitals.F,
	  atom_types.F, atomic_kind_types.F, basis_set_types.F,
	  cp_control_types.F, cp_control_utils.F, input_constants.F,
	  input_cp2k_dft.F, input_cp2k_subsys.F, lri_environment_methods.F,
	  lri_environment_types.F, qs_core_hamiltonian.F, qs_environment.F,
	  qs_environment_types.F, qs_grid_atom.F, qs_interactions.F,
	  qs_neighbor_lists.F, qs_overlap.F, qs_rho_atom_methods.F: Build
	  up framework for LRIPAW method

2013-03-06 15:00  jhutter

	* [r12744] input_cp2k_xc.F: Delete incorrect description of
	  functional (F. Tran)

2013-03-06 11:55  delben

	* [r12742] mp2.F: Free the hfx containers in the mp2 module without
	  releasing the hfx
	  structure

2013-03-06 08:09  mkrack

	* [r12741] input_cp2k_subsys.F: Fix doc

2013-03-05 14:55  mkrack

	* [r12740] bfgs_optimizer.F, cell_opt_types.F, cell_opt_utils.F,
	  cell_types.F, dbcsr_lib/dbcsr_mm_csr.F,
	  dbcsr_lib/dbcsr_mm_driver.F, gopt_f77_methods.F,
	  input_constants.F, input_cp2k_motion.F, input_cp2k_subsys.F,
	  mc_ge_moves.F, mc_moves.F, topology.F, topology_cif.F,
	  topology_xtl.F: Simple constraint for keeping a requested cell
	  symmetry

2013-03-04 12:26  oschuett

	* [r12738] dbcsr_lib/dbcsr_cuda_memory__nametype1_.template,
	  dbcsr_lib/dbcsr_cuda_memory_c.F, dbcsr_lib/dbcsr_cuda_memory_d.F,
	  dbcsr_lib/dbcsr_cuda_memory_i.F, dbcsr_lib/dbcsr_cuda_memory_l.F,
	  dbcsr_lib/dbcsr_cuda_memory_r.F, dbcsr_lib/dbcsr_cuda_memory_z.F:
	  Fixed g95 compilation.

2013-03-04 11:24  vondele

	* [r12737] cp_dbcsr_interface.F, dbcsr_lib/OBJECTDEFS,
	  dbcsr_lib/dbcsr_config.F, dbcsr_lib/dbcsr_cuda_device.F,
	  dbcsr_lib/dbcsr_cuda_memory.F,
	  dbcsr_lib/dbcsr_cuda_memory__nametype1_.template,
	  dbcsr_lib/dbcsr_cuda_memory_c.F, dbcsr_lib/dbcsr_cuda_memory_d.F,
	  dbcsr_lib/dbcsr_cuda_memory_i.F, dbcsr_lib/dbcsr_cuda_memory_l.F,
	  dbcsr_lib/dbcsr_cuda_memory_r.F, dbcsr_lib/dbcsr_cuda_memory_z.F,
	  dbcsr_lib/dbcsr_cuda_types.F, dbcsr_lib/dbcsr_data_methods.F,
	  dbcsr_lib/dbcsr_mm_cannon.F, dbcsr_lib/dbcsr_mm_csr.F,
	  dbcsr_lib/dbcsr_mm_driver.F, dbcsr_lib/dbcsr_mm_multrec.F,
	  dbcsr_lib/dbcsr_mm_stack.F, dbcsr_lib/dbcsr_mm_types.F,
	  dbcsr_lib/dbcsr_operations.F, dbcsr_lib/dbcsr_ptr_util.F,
	  dbcsr_lib/dbcsr_ptr_util__nametype1_.template,
	  dbcsr_lib/dbcsr_ptr_util_c.F, dbcsr_lib/dbcsr_ptr_util_d.F,
	  dbcsr_lib/dbcsr_ptr_util_s.F, dbcsr_lib/dbcsr_ptr_util_z.F,
	  input_cp2k.F: refactoring of the lower level of the DBCSR
	  multiply (Ole Schuett).

2013-02-27 08:47  vondele

	* [r12734] dm_ls_chebyshev.F: fix grid spacing for DOS (Jinwoong)

2013-02-26 16:11  ibethune

	* [r12732] elpa_lib/elpa2.F: replace MPI_COMPLEX16 (optional in
	  MPI) with MPI_DOUBLE_COMPLEX for
	  better compatibility

2013-02-25 17:22  vondele

	* [r12730] force_env_types.F: force_env_set_cell: bug fix, pass the
	  right error for mixed_force (Marc Van Houteghem and Ward
	  Poelmans).

2013-02-25 13:28  vondele

	* [r12729] timings_report.F: use int_8 for the output result

2013-02-23 11:10  vondele

	* [r12728] cp_dbcsr_interface.F, dbcsr_lib/dbcsr_data_operations.F,
	  dbcsr_lib/dbcsr_work_operations.F: some enhancements for complex
	  matrices

2013-02-22 20:01  mkrack

	* [r12727] cp_parser_ilist_methods.F, input_cp2k_subsys.F,
	  particle_types.F: Safeguard for empty input lists (may cause
	  infinite loop and no output);
	  List support for optional atomic position vector output;
	  Position vector output in scaled coordinates

2013-02-22 11:31  mkrack

	* [r12726] admm_utils.F, input_cp2k_dft.F,
	  input_cp2k_properties_dft.F, qs_linres_current_utils.F,
	  qs_linres_methods.F, qs_loc_types.F, qs_loc_utils.F,
	  qs_mo_methods.F, qs_scf_post_gpw.F, xas_methods.F, xas_tp_scf.F:
	  Prettify

2013-02-19 16:39  marci73

	* [r12722] qs_linres_methods.F, qs_loc_utils.F: bug fix restart
	  localization

2013-02-18 12:36  vondele

	* [r12719] OBJECTDEFS, kg_environment.F, kg_min_heap.F,
	  kg_vertex_coloring_methods.F: improved nlogn coloring scheme
	  (Martin).

2013-02-18 12:31  vondele

	* [r12718] input_cp2k_distribution.F: fix input description
	  (Martin)

2013-02-15 16:46  marci73

	* [r12715] input_cp2k_properties_dft.F, qs_linres_current_utils.F,
	  qs_linres_methods.F: linres restart file

2013-02-13 16:08  marci73

	* [r12707] OBJECTDEFS, admm_methods.F, admm_utils.F,
	  input_cp2k_dft.F, input_cp2k_force_eval.F,
	  input_cp2k_properties_dft.F, molecular_states.F, mp2.F,
	  qs_linres_current_utils.F, qs_linres_methods.F,
	  qs_linres_module.F, qs_linres_types.F, qs_loc_control.F,
	  qs_loc_methods.F, qs_loc_types.F, qs_loc_utils.F,
	  qs_mo_methods.F, qs_scf_post_gpw.F, qs_scf_post_se.F,
	  wannier_states.F, xas_methods.F, xas_tp_scf.F: INPUT CHANGED:
	  print keys related to localization are moved to section LOCALIZE

2013-02-13 15:54  fschiff

	* [r12706] dict__keytype___valuetype_.template,
	  dict_i4tuple_callstat.F, dict_str_i4.F: Ole Schuett: bug fix for
	  ifort O2 level

2013-02-08 09:37  dorotheagolze

	* [r12695] OBJECTDEFS, bibliography.F,
	  fist_neighbor_list_control.F, fist_nonbond_env_types.F,
	  fist_nonbond_force.F, force_fields_all.F, force_fields_input.F,
	  input_cp2k_mm.F, manybody_potential.F, manybody_siepmann.F,
	  pair_potential.F, pair_potential_types.F: Implementation of
	  Siepmann-Sprik potential

2013-02-08 08:56  vondele

	* [r12694] qs_collocate_density.F, qs_integrate_potential.F,
	  qs_linres_current.F, task_list_methods.F: rs_distribute_matrix:
	  rename from distribute_matrix for clarity

2013-02-06 16:36  jhutter

	* [r12687] input_cp2k_xc.F: Improved description (F. Tran)

2013-02-06 15:06  vondele

	* [r12685] cp_control_types.F, cp_control_utils.F,
	  input_cp2k_dft.F, input_cp2k_distribution.F, qs_energy.F: remove
	  unused variable / keyword MOLECULAR (Martin)

2013-02-06 14:37  vondele

	* [r12684] qs_dispersion_nonloc.F: prettify

2013-02-06 14:36  vondele

	* [r12683] dm_ls_chebyshev.F: add flush

2013-02-05 16:44  jhutter

	* [r12680] bibliography.F, input_constants.F, input_cp2k_xc.F,
	  qs_dispersion_nonloc.F, qs_dispersion_pairpot.F,
	  qs_dispersion_types.F, qs_environment.F: VV10 Dispersion
	  functional (Fabien Tran)

2013-02-04 17:31  mkrack

	* [r12678] dbcsr_lib/dbcsr_data_operations.F: Prettify

2013-01-29 16:12  vondele

	* [r12674] dm_ls_chebyshev.F, dm_ls_scf.F, dm_ls_scf_qs.F,
	  dm_ls_scf_types.F, input_cp2k_dft.F, input_section_types.F: write
	  energy specific density cubes (Cha Jinwoong)

2013-01-29 11:25  vondele

	* [r12672] dm_ls_scf_curvy.F: don't raise a negative number to a
	  real power, use integer instead (Peter).

2013-01-25 08:26  vondele

	* [r12671] dbcsr_lib/dbcsr_transformations.F: add an additional
	  timing call for the packing of send buffers in make_images.

2013-01-24 19:13  vondele

	* [r12670] dbcsr_lib/dbcsr_data_operations.F: some more OMP

2013-01-24 18:41  vondele

	* [r12669] dbcsr_lib/dbcsr_message_passing__nametype1_.template,
	  dbcsr_lib/dbcsr_message_passing_c.F,
	  dbcsr_lib/dbcsr_message_passing_d.F,
	  dbcsr_lib/dbcsr_message_passing_i.F,
	  dbcsr_lib/dbcsr_message_passing_l.F,
	  dbcsr_lib/dbcsr_message_passing_r.F,
	  dbcsr_lib/dbcsr_message_passing_z.F: some OMP useful for the
	  serial code

2013-01-24 18:40  vondele

	* [r12668] message__nametype1__passing.template,
	  message_c_passing.f90, message_d_passing.f90,
	  message_i_passing.f90, message_l_passing.f90,
	  message_r_passing.f90, message_z_passing.f90: some omp useful for
	  the serial code

2013-01-24 15:16  mkrack

	* [r12667] dbcsr_lib/dbcsr_message_passing.F, xc_f90_lib_m.F:
	  Prettify

2013-01-23 12:37  jhutter

	* [r12665] input_cp2k_xc.F, libxc_funcs_m.F, xc_f90_lib_m.F,
	  xc_libxc.F: Update to libxc 2.0.1 (Fabien Tran)

2013-01-23 09:01  ibethune

	* [r12664] d3_poly.F, pw_methods.F: OpenMP fixes for Intel compiler
	  (Alfio Lazzaro)

2013-01-21 19:35  vondele

	* [r12663] cp_array_i_utils.F, cp_array_logical_utils.F,
	  cp_array_r_utils.F, cp_fm_pool_types.F, cp_linked_list_3d_r.F,
	  cp_linked_list_char.F, cp_linked_list_fm.F, cp_linked_list_int.F,
	  cp_linked_list_logical.F, cp_linked_list_pw.F,
	  cp_linked_list_real.F, cp_linked_list_rs.F, cp_linked_list_val.F,
	  cp_linked_list_xc_deriv.F, dbcsr_lib/dbcsr_cuda_memory_c.F,
	  dbcsr_lib/dbcsr_cuda_memory_d.F, dbcsr_lib/dbcsr_cuda_memory_i.F,
	  dbcsr_lib/dbcsr_cuda_memory_l.F, dbcsr_lib/dbcsr_cuda_memory_r.F,
	  dbcsr_lib/dbcsr_cuda_memory_z.F,
	  dbcsr_lib/dbcsr_cuda_methods_c.F,
	  dbcsr_lib/dbcsr_cuda_methods_d.F,
	  dbcsr_lib/dbcsr_cuda_methods_i.F,
	  dbcsr_lib/dbcsr_cuda_methods_l.F,
	  dbcsr_lib/dbcsr_cuda_methods_r.F,
	  dbcsr_lib/dbcsr_cuda_methods_z.F,
	  dbcsr_lib/dbcsr_cuda_operations_c.F,
	  dbcsr_lib/dbcsr_cuda_operations_d.F,
	  dbcsr_lib/dbcsr_cuda_operations_i.F,
	  dbcsr_lib/dbcsr_cuda_operations_l.F,
	  dbcsr_lib/dbcsr_cuda_operations_r.F,
	  dbcsr_lib/dbcsr_cuda_operations_z.F: instantiate all templates
	  freshly

2013-01-21 19:25  vondele

	* [r12662] _el_typename__list_types.template,
	  _lib__array__nametype1__sort.template,
	  cp__el_name__pool_types.template,
	  cp_array__nametype1__utils.template,
	  cp_lbfgs_optimizer__nametype1_.template,
	  cp_linked_list__nametype1_.template,
	  dbcsr_lib/btree__nametype1__k__nametype2__v.template,
	  dbcsr_lib/dbcsr_block_access__nametype1_.template,
	  dbcsr_lib/dbcsr_block_buffers__nametype1_.template,
	  dbcsr_lib/dbcsr_block_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_cuda_memory__nametype1_.template,
	  dbcsr_lib/dbcsr_cuda_methods__nametype1_.template,
	  dbcsr_lib/dbcsr_cuda_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_data_methods__nametype1_.template,
	  dbcsr_lib/dbcsr_iterator_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_mm_stack__nametype1_.template,
	  dbcsr_lib/dbcsr_mp_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_operations__nametype1__.template,
	  dbcsr_lib/dbcsr_ptr_util__nametype1_.template,
	  dbcsr_lib/dbcsr_work_operations__nametype1_.template,
	  dict__keytype___valuetype_.template, list__valuetype_.template:
	  adjust all templates to 2013

2013-01-21 19:20  vondele

	* [r12661] dbcsr_lib/dbcsr_message_passing__nametype1_.template,
	  dbcsr_lib/dbcsr_message_passing_c.F,
	  dbcsr_lib/dbcsr_message_passing_d.F,
	  dbcsr_lib/dbcsr_message_passing_i.F,
	  dbcsr_lib/dbcsr_message_passing_l.F,
	  dbcsr_lib/dbcsr_message_passing_r.F,
	  dbcsr_lib/dbcsr_message_passing_z.F: removes unnecessary calls to
	  mpi_comm_size (Ole)

2013-01-21 19:14  vondele

	* [r12660] cp_dbcsr_interface.F, dbcsr_lib/dbcsr_config.F,
	  dbcsr_lib/dbcsr_io.F, dbcsr_lib/dbcsr_message_passing.F,
	  dbcsr_lib/dbcsr_message_passing__nametype1_.template,
	  dbcsr_lib/dbcsr_message_passing_c.F,
	  dbcsr_lib/dbcsr_message_passing_d.F,
	  dbcsr_lib/dbcsr_message_passing_i.F,
	  dbcsr_lib/dbcsr_message_passing_l.F,
	  dbcsr_lib/dbcsr_message_passing_r.F,
	  dbcsr_lib/dbcsr_message_passing_z.F, dbcsr_lib/dbcsr_mm_cannon.F,
	  dbcsr_lib/dbcsr_mm_csr.F, dbcsr_lib/dbcsr_mm_driver.F,
	  dbcsr_lib/dbcsr_mm_multrec.F, dbcsr_lib/dbcsr_mm_stack.F,
	  dbcsr_lib/dbcsr_mm_types.F, dbcsr_lib/dbcsr_operations.F,
	  dbcsr_lib/dbcsr_pq_types.F, dbcsr_lib/dbcsr_toollib.F,
	  dbcsr_lib/dbcsr_transformations.F, dbcsr_lib/dbcsr_util.F:
	  cleanup: remove detailed timing infrastructure (Ole)

2013-01-21 19:12  vondele

	* [r12659] atom_output.F: fix

2013-01-21 19:08  vondele

	* [r12658] xc_libxc.F: prettify

2013-01-21 19:07  vondele

	* [r12657] atom_output.F, cp_control_utils.F: fix to allow prettify

2013-01-21 18:51  vondele

	* [r12656] scptb_utils.F: prettify

2013-01-21 09:22  jhutter

	* [r12655] scptb_core_matrix.F, scptb_types.F, scptb_utils.F:
	  Update of parametrization for SCPTB (Ralph Koitz)

2013-01-20 10:24  mkrack

	* [r12654] atom_output.F, cp_control_utils.F: Fix syntax for
	  continued character constants

2013-01-19 17:42  vondele

	* [r12653] atom_output.F, cp_control_utils.F: allow for building
	  without libxc present

2013-01-19 16:39  jhutter

	* [r12652] atom_output.F, cp_control_utils.F, xc_derivatives.F,
	  xc_f90_lib_m.F, xc_libxc.F: Update to libxc version 2.0, reset 2
	  regtest (introduction of cutoff).
	  Version libxc 1.2 will no longer work!
	  You have to update the ARCH file to __LIBXC2.
	  Fabien Tran

2013-01-19 11:52  vondele

	* [r12651] dbcsr_lib/dbcsr_mm_csr.F: bug fix (stop threads from
	  launching kernels before data is there)

2013-01-19 10:05  vondele

	* [r12650] dbcsr_lib/dbcsr_util.F: OMP parallel checksum

2013-01-19 09:45  vondele

	* [r12649] dbcsr_lib/dbcsr_util.F: remove unused routine

2013-01-19 06:20  vondele

	* [r12648] dbcsr_lib/dbcsr_cuda_device.F,
	  dbcsr_lib/dbcsr_operations.F: init devprop early and reuse

2013-01-18 20:27  vondele

	* [r12647] dbcsr_lib/dbcsr_mm_driver.F: bug fix

2013-01-18 18:03  marci73

	* [r12646] qs_dispersion_pairpot.F: numerical stability

2013-01-18 15:43  vondele

	* [r12645] dbcsr_lib/dbcsr_operations.F: prettify

2013-01-18 14:51  vondele

	* [r12644] dbcsr_lib/OBJECTDEFS,
	  dbcsr_lib/dbcsr_internal_operations.F,
	  dbcsr_lib/dbcsr_internal_operations__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_internal_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_internal_operations_c.F,
	  dbcsr_lib/dbcsr_internal_operations_d.F,
	  dbcsr_lib/dbcsr_internal_operations_s.F,
	  dbcsr_lib/dbcsr_internal_operations_z.F,
	  dbcsr_lib/dbcsr_mm_cannon.F,
	  dbcsr_lib/dbcsr_mm_cannon__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_mm_cannon__nametype1_.template,
	  dbcsr_lib/dbcsr_mm_cannon_c.F, dbcsr_lib/dbcsr_mm_cannon_d.F,
	  dbcsr_lib/dbcsr_mm_cannon_s.F, dbcsr_lib/dbcsr_mm_cannon_z.F,
	  dbcsr_lib/dbcsr_mm_csr.F, dbcsr_lib/dbcsr_mm_driver.F,
	  dbcsr_lib/dbcsr_mm_multrec.F,
	  dbcsr_lib/dbcsr_mm_stack__nametype1_.template,
	  dbcsr_lib/dbcsr_mm_types.F, dbcsr_lib/dbcsr_operations.F:
	  refactoring by splitting of dbcsr_internal_operation.F into
	  dbcsr_mm_cannon.F, dbcsr_mm_multrec.F, dbcsr_mm_csr.F,
	  dbcsr_mm_driver.F, and dbcsr_mm_types.F (Ole Schuett).

2013-01-17 15:18  vondele

	* [r12641] dbcsr_lib/dbcsr_mm_stack.F: small improvement to GPU
	  stack sorting

2013-01-14 13:03  delben

	* [r12637] OBJECTDEFS, input_cp2k_mp2.F, mp2_laplace.F,
	  mp2_setup.F, mp2_types.F, rpa_communication.F, rpa_ri_gpw.F: New
	  matrix redistribution / multiplication scheme in RPA and Laplace
	  energy calculation

2013-01-13 19:29  vondele

	* [r12635] dbcsr_lib/dbcsr_internal_operations.F: sort stacks in
	  the proper order for GPUs

2013-01-04 08:20  vondele

	* [r12634] dbcsr_lib/dbcsr_operations.F: if flop is present make it
	  the average over all ranks.

2013-01-03 20:55  vondele

	* [r12633] dbcsr_lib/dbcsr_transformations.F: untranspose_blocks:
	  add OMP

2013-01-03 07:48  vondele

	* [r12632] input_cp2k_motion.F, neb_opt_utils.F, qs_scf_methods.F:
	  prettify

2013-01-03 07:45  vondele

	* [r12631] hfx_energy_potential.F: fix one more data race

2013-01-01 23:26  marci73

	* [r12630] input_cp2k_motion.F, neb_methods.F, neb_opt_utils.F,
	  qs_ks_methods.F, qs_linres_methods.F, qs_scf_methods.F: add
	  output control for diis of band

2013-01-01 20:23  vondele

	* [r12629] hfx_derivatives.F: fix data race

2013-01-01 20:04  vondele

	* [r12628] xc_libxc.F: fix data race

2013-01-01 20:03  vondele

	* [r12627] hfx_derivatives.F, hfx_energy_potential.F: fix data race

2013-01-01 20:03  vondele

	* [r12626] eip_silicon.F: fix data race

2013-01-01 11:16  tlaino

	* [r12623] admm_methods.F, admm_types.F, ai_angmom.F, ai_coulomb.F,
	  ai_coulomb_test.F, ai_derivatives.F, ai_elec_field.F,
	  ai_eri_debug.F, ai_fermi_contact.F, ai_geminals.F,
	  ai_geminals_debug.F, ai_geminals_utils.F, ai_kinetic.F,
	  ai_moments.F, ai_onecenter.F, ai_oneelectron.F, ai_os_rr.F,
	  ai_overlap_new.F, ai_overlap_ppl.F, ai_spin_orbit.F, ai_verfc.F,
	  al_system_dynamics.F, al_system_init.F, al_system_mapping.F,
	  al_system_types.F, arch_lib/ma_affinity.F, arch_lib/ma_config.F,
	  arch_lib/ma_dummy_c_bindings.F, arch_lib/ma_errors.F,
	  arch_lib/ma_kinds.F, arch_lib/ma_process_mapping.F,
	  arch_lib/ma_topology.F, arch_lib/machine_architecture.F,
	  arch_lib/machine_architecture_types.F,
	  arch_lib/machine_architecture_utils.F, atom.F, atom_basis.F,
	  atom_electronic_structure.F, atom_energy.F, atom_fit.F,
	  atom_kind_orbitals.F, atom_operators.F, atom_optimization.F,
	  atom_output.F, atom_pseudo.F, atom_types.F, atom_utils.F,
	  atom_xc.F, atomic_charges.F, atomic_kind_list_types.F,
	  atomic_kind_types.F, atoms_input.F, atprop_types.F,
	  averages_types.F, barostat_types.F, barostat_utils.F,
	  basis_set_types.F, bessel_lib.F, beta_gamma_psi.F,
	  bfgs_optimizer.F, bibliography.F, block_p_types.F, bsse.F,
	  c_mpi_calls.F, cell_opt.F, cell_opt_types.F, cell_opt_utils.F,
	  cell_types.F, cg_optimizer.F, cg_test.F, cg_utils.F,
	  colvar_methods.F, colvar_types.F, colvar_utils.F, constraint.F,
	  constraint_3x3.F, constraint_4x6.F, constraint_clv.F,
	  constraint_fxd.F, constraint_util.F, constraint_vsite.F,
	  core_ae.F, core_ppl.F, core_ppnl.F, cp2k.F, cp2k_debug.F,
	  cp2k_info.F, cp2k_runs.F, cp2k_shell.F, cp_array_i4_sort.F,
	  cp_array_i8_sort.F, cp_array_i_sort.F, cp_array_i_utils.F,
	  cp_array_logical_utils.F, cp_array_r_sort.F, cp_array_r_utils.F,
	  cp_array_utils.F, cp_blacs_calls.F, cp_blacs_env.F,
	  cp_cfm_basic_linalg.F, cp_cfm_diag.F, cp_cfm_types.F,
	  cp_control_types.F, cp_control_utils.F, cp_dbcsr_cholesky.F,
	  cp_dbcsr_diag.F, cp_dbcsr_interface.F, cp_dbcsr_methods.F,
	  cp_dbcsr_operations.F, cp_dbcsr_output.F, cp_dbcsr_types.F,
	  cp_dbcsr_util.F, cp_ddapc.F, cp_ddapc_forces.F,
	  cp_ddapc_methods.F, cp_ddapc_types.F, cp_ddapc_util.F,
	  cp_error_handling.F, cp_external_control.F, cp_files.F,
	  cp_fm_basic_linalg.F, cp_fm_cholesky.F, cp_fm_diag.F,
	  cp_fm_pool_types.F, cp_fm_struct.F, cp_fm_types.F, cp_fm_vect.F,
	  cp_iter_types.F, cp_lbfgs_geo.F, cp_lbfgs_optimizer_gopt.F,
	  cp_linked_list_3d_r.F, cp_linked_list_char.F,
	  cp_linked_list_fm.F, cp_linked_list_int.F,
	  cp_linked_list_logical.F, cp_linked_list_pw.F,
	  cp_linked_list_real.F, cp_linked_list_rs.F, cp_linked_list_val.F,
	  cp_linked_list_xc_deriv.F, cp_log_handling.F, cp_ma_interface.F,
	  cp_output_handling.F, cp_para_env.F, cp_para_types.F,
	  cp_parser_buffer_types.F, cp_parser_ilist_methods.F,
	  cp_parser_ilist_types.F, cp_parser_inpp_methods.F,
	  cp_parser_inpp_types.F, cp_parser_methods.F,
	  cp_parser_status_types.F, cp_parser_types.F, cp_result_methods.F,
	  cp_result_types.F, cp_subsys_methods.F, cp_subsys_types.F,
	  cp_symmetry.F, cp_units.F, cpot_types.F, csvr_system_dynamics.F,
	  csvr_system_init.F, csvr_system_mapping.F, csvr_system_types.F,
	  csvr_system_utils.F, cube_utils.F, cuda_cublas.F, cuda_memory.F,
	  d3_poly.F, damping_dipole_types.F, dbcsr_lib/array_types.F,
	  dbcsr_lib/btree_i8_k_cp2d_v.F, dbcsr_lib/btree_i8_k_dp2d_v.F,
	  dbcsr_lib/btree_i8_k_i4_v.F, dbcsr_lib/btree_i8_k_sp2d_v.F,
	  dbcsr_lib/btree_i8_k_zp2d_v.F, dbcsr_lib/dbcsr_array_i4_sort.F,
	  dbcsr_lib/dbcsr_array_i8_sort.F,
	  dbcsr_lib/dbcsr_blas_operations.F,
	  dbcsr_lib/dbcsr_block_access.F, dbcsr_lib/dbcsr_block_access_c.F,
	  dbcsr_lib/dbcsr_block_access_d.F,
	  dbcsr_lib/dbcsr_block_access_s.F,
	  dbcsr_lib/dbcsr_block_access_z.F,
	  dbcsr_lib/dbcsr_block_buffers.F,
	  dbcsr_lib/dbcsr_block_buffers_c.F,
	  dbcsr_lib/dbcsr_block_buffers_d.F,
	  dbcsr_lib/dbcsr_block_buffers_s.F,
	  dbcsr_lib/dbcsr_block_buffers_z.F,
	  dbcsr_lib/dbcsr_block_operations.F,
	  dbcsr_lib/dbcsr_block_operations_c.F,
	  dbcsr_lib/dbcsr_block_operations_d.F,
	  dbcsr_lib/dbcsr_block_operations_s.F,
	  dbcsr_lib/dbcsr_block_operations_z.F,
	  dbcsr_lib/dbcsr_c_mpi_calls.F, dbcsr_lib/dbcsr_config.F,
	  dbcsr_lib/dbcsr_cuda_device.F, dbcsr_lib/dbcsr_cuda_memory.F,
	  dbcsr_lib/dbcsr_cuda_memory_c.F, dbcsr_lib/dbcsr_cuda_memory_d.F,
	  dbcsr_lib/dbcsr_cuda_memory_i.F, dbcsr_lib/dbcsr_cuda_memory_l.F,
	  dbcsr_lib/dbcsr_cuda_memory_r.F, dbcsr_lib/dbcsr_cuda_memory_z.F,
	  dbcsr_lib/dbcsr_cuda_methods.F, dbcsr_lib/dbcsr_cuda_methods_c.F,
	  dbcsr_lib/dbcsr_cuda_methods_d.F,
	  dbcsr_lib/dbcsr_cuda_methods_i.F,
	  dbcsr_lib/dbcsr_cuda_methods_l.F,
	  dbcsr_lib/dbcsr_cuda_methods_r.F,
	  dbcsr_lib/dbcsr_cuda_methods_z.F,
	  dbcsr_lib/dbcsr_cuda_operations.F,
	  dbcsr_lib/dbcsr_cuda_operations_c.F,
	  dbcsr_lib/dbcsr_cuda_operations_d.F,
	  dbcsr_lib/dbcsr_cuda_operations_i.F,
	  dbcsr_lib/dbcsr_cuda_operations_l.F,
	  dbcsr_lib/dbcsr_cuda_operations_r.F,
	  dbcsr_lib/dbcsr_cuda_operations_z.F,
	  dbcsr_lib/dbcsr_cuda_types.F, dbcsr_lib/dbcsr_data_methods.F,
	  dbcsr_lib/dbcsr_data_methods_c.F,
	  dbcsr_lib/dbcsr_data_methods_d.F,
	  dbcsr_lib/dbcsr_data_methods_s.F,
	  dbcsr_lib/dbcsr_data_methods_z.F,
	  dbcsr_lib/dbcsr_data_operations.F,
	  dbcsr_lib/dbcsr_dist_operations.F,
	  dbcsr_lib/dbcsr_error_handling.F, dbcsr_lib/dbcsr_example_1.F,
	  dbcsr_lib/dbcsr_example_2.F, dbcsr_lib/dbcsr_example_3.F,
	  dbcsr_lib/dbcsr_index_operations.F,
	  dbcsr_lib/dbcsr_internal_operations.F, dbcsr_lib/dbcsr_io.F,
	  dbcsr_lib/dbcsr_iterator_operations.F,
	  dbcsr_lib/dbcsr_iterator_operations_c.F,
	  dbcsr_lib/dbcsr_iterator_operations_d.F,
	  dbcsr_lib/dbcsr_iterator_operations_s.F,
	  dbcsr_lib/dbcsr_iterator_operations_z.F, dbcsr_lib/dbcsr_kinds.F,
	  dbcsr_lib/dbcsr_machine.F, dbcsr_lib/dbcsr_message_passing.F,
	  dbcsr_lib/dbcsr_message_passing_c.F,
	  dbcsr_lib/dbcsr_message_passing_d.F,
	  dbcsr_lib/dbcsr_message_passing_i.F,
	  dbcsr_lib/dbcsr_message_passing_l.F,
	  dbcsr_lib/dbcsr_message_passing_r.F,
	  dbcsr_lib/dbcsr_message_passing_z.F, dbcsr_lib/dbcsr_methods.F,
	  dbcsr_lib/dbcsr_mm_stack.F, dbcsr_lib/dbcsr_mm_stack_c.F,
	  dbcsr_lib/dbcsr_mm_stack_d.F, dbcsr_lib/dbcsr_mm_stack_s.F,
	  dbcsr_lib/dbcsr_mm_stack_z.F, dbcsr_lib/dbcsr_mp_operations.F,
	  dbcsr_lib/dbcsr_mp_operations_c.F,
	  dbcsr_lib/dbcsr_mp_operations_d.F,
	  dbcsr_lib/dbcsr_mp_operations_s.F,
	  dbcsr_lib/dbcsr_mp_operations_z.F, dbcsr_lib/dbcsr_operations.F,
	  dbcsr_lib/dbcsr_operations_c_.F, dbcsr_lib/dbcsr_operations_d_.F,
	  dbcsr_lib/dbcsr_operations_s_.F, dbcsr_lib/dbcsr_operations_z_.F,
	  dbcsr_lib/dbcsr_performance_driver.F,
	  dbcsr_lib/dbcsr_performance_multiply.F,
	  dbcsr_lib/dbcsr_plasma_interface.F, dbcsr_lib/dbcsr_pq_methods.F,
	  dbcsr_lib/dbcsr_pq_types.F, dbcsr_lib/dbcsr_ptr_util.F,
	  dbcsr_lib/dbcsr_ptr_util_c.F, dbcsr_lib/dbcsr_ptr_util_d.F,
	  dbcsr_lib/dbcsr_ptr_util_s.F, dbcsr_lib/dbcsr_ptr_util_z.F,
	  dbcsr_lib/dbcsr_test_add.F, dbcsr_lib/dbcsr_test_driver.F,
	  dbcsr_lib/dbcsr_test_methods.F, dbcsr_lib/dbcsr_test_multiply.F,
	  dbcsr_lib/dbcsr_toollib.F, dbcsr_lib/dbcsr_transformations.F,
	  dbcsr_lib/dbcsr_types.F, dbcsr_lib/dbcsr_util.F,
	  dbcsr_lib/dbcsr_work_operations.F,
	  dbcsr_lib/dbcsr_work_operations_c.F,
	  dbcsr_lib/dbcsr_work_operations_d.F,
	  dbcsr_lib/dbcsr_work_operations_s.F,
	  dbcsr_lib/dbcsr_work_operations_z.F,
	  dbcsr_lib/dummy_c_bindings.F, dbcsr_lib/min_heap.F,
	  dbcsr_tests.F, dft_plus_u.F, dg_rho0_types.F, dg_types.F, dgs.F,
	  dict.F, dict_i4tuple_callstat.F, dict_str_i4.F, dimer_methods.F,
	  dimer_types.F, dimer_utils.F, distribution_1d_types.F,
	  distribution_2d_types.F, distribution_methods.F,
	  distribution_optimize.F, dkh_main.F, dm_ls_chebyshev.F,
	  dm_ls_scf.F, dm_ls_scf_curvy.F, dm_ls_scf_methods.F,
	  dm_ls_scf_qs.F, dm_ls_scf_types.F, efield_utils.F,
	  eigenvalueproblems.F, eip_environment.F, eip_environment_types.F,
	  eip_main.F, eip_silicon.F, environment.F, ep_methods.F,
	  ep_qs_methods.F, ep_qs_types.F, ep_types.F, erf_fn.F,
	  et_coupling.F, et_coupling_types.F, ewald_environment_types.F,
	  ewald_pw_methods.F, ewald_pw_types.F, ewald_spline_util.F,
	  ewalds.F, ewalds_multipole.F, ewalds_multipole_debug.F,
	  exclusion_types.F, extended_system_dynamics.F,
	  extended_system_init.F, extended_system_mapping.F,
	  extended_system_types.F, external_potential_methods.F,
	  external_potential_types.F, f77_blas.F, f77_int_low.F,
	  f77_interface.F, farming_methods.F, farming_types.F,
	  fermi_utils.F, fft_lib/fft_kinds.F, fft_lib/fft_lib.F,
	  fft_lib/fft_plan.F, fft_lib/fftcu_lib.F, fft_lib/fftsg_lib.F,
	  fft_lib/fftw3_lib.F, fft_lib/mltfftsg.F,
	  fft_lib/mltfftsg_tools.F, fft_tools.F, fist_energy_types.F,
	  fist_environment.F, fist_environment_types.F, fist_force.F,
	  fist_intra_force.F, fist_main.F, fist_neighbor_list_control.F,
	  fist_neighbor_list_types.F, fist_neighbor_lists.F,
	  fist_nonbond_env_types.F, fist_nonbond_force.F, fist_pol_scf.F,
	  force_env_methods.F, force_env_types.F, force_env_utils.F,
	  force_field_types.F, force_fields.F, force_fields_all.F,
	  force_fields_ext.F, force_fields_input.F, force_fields_util.F,
	  fp_methods.F, fp_types.F, free_energy_methods.F,
	  free_energy_types.F, ga_environment_types.F, gamma.F,
	  gauss_colloc.F, gaussian_gridlevels.F, geo_opt.F,
	  gle_system_dynamics.F, gle_system_types.F, global_types.F,
	  gopt_f77_methods.F, gopt_f_methods.F, gopt_f_types.F,
	  gopt_param_types.F, graphcon.F, harris_energy_types.F,
	  harris_env_types.F, harris_force.F, harris_force_types.F,
	  harris_functional.F, hartree_local_methods.F,
	  hartree_local_types.F, header.F, helium_common.F,
	  helium_interactions.F, helium_io.F, helium_methods.F,
	  helium_sampling.F, helium_types.F, hfx_admm_utils.F,
	  hfx_communication.F, hfx_compression_core_methods.F,
	  hfx_compression_methods.F, hfx_contract_block.F,
	  hfx_contraction_methods.F, hfx_derivatives.F,
	  hfx_energy_potential.F, hfx_helpers.F, hfx_libint_interface.F,
	  hfx_libint_wrapper.F, hfx_libint_wrapper_types.F,
	  hfx_load_balance_methods.F, hfx_pair_list_methods.F,
	  hfx_ri_gemopt.F, hfx_ri_methods.F, hfx_screening_methods.F,
	  hfx_types.F, input_constants.F, input_cp2k.F, input_cp2k_atom.F,
	  input_cp2k_atprop.F, input_cp2k_barostats.F,
	  input_cp2k_binary_restarts.F, input_cp2k_check.F,
	  input_cp2k_colvar.F, input_cp2k_constraints.F, input_cp2k_dft.F,
	  input_cp2k_distribution.F, input_cp2k_eip.F,
	  input_cp2k_force_eval.F, input_cp2k_free_energy.F,
	  input_cp2k_hfx.F, input_cp2k_mixed.F, input_cp2k_mm.F,
	  input_cp2k_motion.F, input_cp2k_mp2.F, input_cp2k_poisson.F,
	  input_cp2k_qmmm.F, input_cp2k_resp.F, input_cp2k_restarts.F,
	  input_cp2k_rsgrid.F, input_cp2k_subsys.F,
	  input_cp2k_thermostats.F, input_cp2k_vib.F, input_cp2k_xc.F,
	  input_enumeration_types.F, input_keyword_types.F,
	  input_optimize_input.F, input_parsing.F, input_section_types.F,
	  input_val_types.F, integrator.F, integrator_utils.F,
	  iterate_matrix.F, k290.F, kahan_sum.F, kg_correction.F,
	  kg_environment.F, kg_environment_types.F,
	  kg_vertex_coloring_methods.F, kinds.F, lapack.F, lazy.F,
	  lebedev.F, lgrid_types.F, lib/lib_kinds.F, library_tests.F,
	  linear_systems.F, list.F, list_callstackentry.F,
	  list_routinestat.F, list_timerenv.F, machine.F, machine_absoft.F,
	  machine_aix.F, machine_cce.F, machine_dec.F, machine_g95.F,
	  machine_gfortran.F, machine_intel.F, machine_irix.F,
	  machine_nag.F, machine_pgi.F, machine_sun.F, machine_sx.F,
	  machine_t3e.F, machine_xt3.F, machine_xt5.F, manybody_eam.F,
	  manybody_potential.F, manybody_tersoff.F, mathconstants.F,
	  mathlib.F, mc_control.F, mc_coordinates.F, mc_ensembles.F,
	  mc_environment_types.F, mc_ge_moves.F, mc_misc.F,
	  mc_move_control.F, mc_moves.F, mc_run.F, mc_types.F,
	  md_conserved_quantities.F, md_ener_types.F, md_energies.F,
	  md_environment_types.F, md_run.F, md_util.F, md_vel_utils.F,
	  memory_utilities.F, message_passing.F, metadynamics.F,
	  metadynamics_types.F, metadynamics_utils.F, minimax.F,
	  mixed_energy_types.F, mixed_environment.F,
	  mixed_environment_types.F, mixed_environment_utils.F,
	  mixed_main.F, mm_collocate_potential.F, mm_mapping_library.F,
	  mode_selective.F, mol_force.F, mol_kind_new_list_types.F,
	  mol_new_list_types.F, molden_utils.F, molecular_states.F,
	  molecule_kind_types.F, molecule_types_new.F, molsym.F,
	  moments_utils.F, motion_utils.F, mp2.F, mp2_direct_method.F,
	  mp2_gpw.F, mp2_laplace.F, mp2_ri_gpw.F, mp2_setup.F, mp2_types.F,
	  mt_util.F, mulliken.F, multipole_types.F, neb_io.F,
	  neb_md_utils.F, neb_methods.F, neb_opt_utils.F, neb_types.F,
	  neb_utils.F, optimize_input.F, orbital_pointers.F,
	  orbital_symbols.F, orbital_transformation_matrices.F,
	  pair_potential.F, pair_potential_coulomb.F,
	  pair_potential_types.F, pair_potential_util.F,
	  parallel_rng_types.F, particle_list_types.F, particle_types.F,
	  paw_proj_set_types.F, periodic_table.F, physcon.F, pint_gle.F,
	  pint_io.F, pint_methods.F, pint_normalmode.F, pint_public.F,
	  pint_staging.F, pint_transformations.F, pint_types.F, pme.F,
	  pme_tools.F, population_analyses.F, powell.F, preconditioner.F,
	  preconditioner_types.F, ps_wavelet_base.F, ps_wavelet_fft3d.F,
	  ps_wavelet_kernel.F, ps_wavelet_scaling_function.F,
	  ps_wavelet_types.F, ps_wavelet_util.F, pw_env_methods.F,
	  pw_env_types.F, pw_grid_info.F, pw_grid_types.F, pw_grids.F,
	  pw_methods.F, pw_methods_cuda.F, pw_poisson_methods.F,
	  pw_poisson_types.F, pw_pool_types.F, pw_spline_utils.F,
	  pw_types.F, qmmm_elpot.F, qmmm_ff_fist.F, qmmm_gaussian_data.F,
	  qmmm_gaussian_init.F, qmmm_gaussian_input.F,
	  qmmm_gaussian_types.F, qmmm_gpw_energy.F, qmmm_gpw_forces.F,
	  qmmm_image_charge.F, qmmm_init.F, qmmm_links_methods.F,
	  qmmm_main.F, qmmm_per_elpot.F, qmmm_pw_grid.F, qmmm_se_energy.F,
	  qmmm_se_forces.F, qmmm_topology_util.F, qmmm_types.F,
	  qmmm_util.F, qs_block_davidson_types.F, qs_charges_types.F,
	  qs_collocate_density.F, qs_conductivity.F, qs_core_energies.F,
	  qs_core_hamiltonian.F, qs_density_mixing_types.F,
	  qs_dftb_coulomb.F, qs_dftb_dispersion.F, qs_dftb_matrices.F,
	  qs_dftb_parameters.F, qs_dftb_types.F, qs_dftb_utils.F,
	  qs_diis.F, qs_diis_types.F, qs_dispersion_nonloc.F,
	  qs_dispersion_pairpot.F, qs_dispersion_types.F,
	  qs_efield_berry.F, qs_elec_field.F, qs_electric_field_gradient.F,
	  qs_energy.F, qs_energy_types.F, qs_environment.F,
	  qs_environment_methods.F, qs_environment_types.F, qs_epr_hyp.F,
	  qs_external_potential.F, qs_fermi_contact.F, qs_force.F,
	  qs_force_types.F, qs_gapw_densities.F, qs_geminals.F,
	  qs_grid_atom.F, qs_gspace_mixing.F, qs_harmonics_atom.F,
	  qs_initial_guess.F, qs_integrate_potential.F,
	  qs_integrate_potential_low.F, qs_interactions.F, qs_kinetic.F,
	  qs_kpp1_env_methods.F, qs_kpp1_env_types.F,
	  qs_ks_apply_restraints.F, qs_ks_atom.F, qs_ks_methods.F,
	  qs_ks_qmmm_methods.F, qs_ks_qmmm_types.F, qs_ks_scp_methods.F,
	  qs_ks_scp_types.F, qs_ks_types.F, qs_linres_atom_current.F,
	  qs_linres_current.F, qs_linres_current_utils.F,
	  qs_linres_epr_nablavks.F, qs_linres_epr_ownutils.F,
	  qs_linres_epr_utils.F, qs_linres_issc_utils.F,
	  qs_linres_methods.F, qs_linres_module.F,
	  qs_linres_nmr_epr_common_utils.F, qs_linres_nmr_shift.F,
	  qs_linres_nmr_utils.F, qs_linres_op.F, qs_linres_types.F,
	  qs_loc_control.F, qs_loc_methods.F, qs_loc_molecules.F,
	  qs_loc_types.F, qs_loc_utils.F, qs_local_rho_types.F,
	  qs_localization_methods.F, qs_main.F, qs_matrix_pools.F,
	  qs_mo_methods.F, qs_mo_types.F, qs_modify_pab_block.F,
	  qs_moments.F, qs_neighbor_list_types.F, qs_neighbor_lists.F,
	  qs_oce_methods.F, qs_oce_types.F, qs_operators_ao.F, qs_ot.F,
	  qs_ot_eigensolver.F, qs_ot_minimizer.F, qs_ot_scf.F,
	  qs_ot_types.F, qs_outer_scf.F, qs_overlap.F, qs_p_env_methods.F,
	  qs_p_env_types.F, qs_p_sparse_psi.F, qs_pdos.F,
	  qs_period_efield_types.F, qs_resp.F, qs_rho0_ggrid.F,
	  qs_rho0_methods.F, qs_rho0_types.F, qs_rho_atom_methods.F,
	  qs_rho_atom_types.F, qs_rho_methods.F, qs_rho_types.F, qs_scf.F,
	  qs_scf_block_davidson.F, qs_scf_diagonalization.F,
	  qs_scf_lanczos.F, qs_scf_methods.F, qs_scf_post_gpw.F,
	  qs_scf_post_se.F, qs_scf_types.F, qs_spin_orbit.F,
	  qs_tddfpt_eigensolver.F, qs_tddfpt_module.F, qs_tddfpt_types.F,
	  qs_tddfpt_utils.F, qs_util.F, qs_vxc.F, qs_vxc_atom.F,
	  qs_wf_history_methods.F, qs_wf_history_types.F,
	  realspace_grid_cube.F, realspace_grid_types.F,
	  reference_manager.F, reftraj_types.F, reftraj_util.F,
	  rel_control_types.F, replica_methods.F, replica_types.F,
	  restraint.F, ri_environment_types.F, rmsd.F, rpa_ri_gpw.F,
	  rt_make_propagators.F, rt_matrix_exp.F, rt_propagation.F,
	  rt_propagation_methods.F, rt_propagation_output.F,
	  rt_propagation_types.F, rt_propagation_utils.F,
	  rt_propagator_init.F, rtp_admm_methods.F, s_square_methods.F,
	  sap_kind_types.F, scf_control_types.F, scp_coeff_types.F,
	  scp_delta_fock_matrix.F, scp_density_methods.F, scp_diis_utils.F,
	  scp_dispersion.F, scp_energy.F, scp_energy_types.F,
	  scp_environment.F, scp_environment_methods.F,
	  scp_environment_types.F, scp_fock_matrix_integrals.F,
	  scp_force_types.F, scp_hartree_1center.F, scp_nddo_utils.F,
	  scp_restarts.F, scp_rho_methods.F, scp_rho_types.F,
	  scp_rspw_methods.F, scp_rspw_types.F, scptb_core_interactions.F,
	  scptb_core_matrix.F, scptb_ks_matrix.F, scptb_parameters.F,
	  scptb_types.F, scptb_utils.F, se_core_core.F, se_core_matrix.F,
	  se_fock_matrix.F, se_fock_matrix_control.F,
	  se_fock_matrix_coulomb.F, se_fock_matrix_coulomb_ga.F,
	  se_fock_matrix_coulomb_mpi.F, se_fock_matrix_dbg.F,
	  se_fock_matrix_exchange.F, se_fock_matrix_ga.F,
	  se_fock_matrix_integrals.F, se_fock_matrix_mpi.F, se_ga_tools.F,
	  semi_empirical_expns3_methods.F, semi_empirical_expns3_types.F,
	  semi_empirical_int3_utils.F, semi_empirical_int_ana.F,
	  semi_empirical_int_arrays.F, semi_empirical_int_debug.F,
	  semi_empirical_int_gks.F, semi_empirical_int_num.F,
	  semi_empirical_int_utils.F, semi_empirical_integrals.F,
	  semi_empirical_mpole_methods.F, semi_empirical_mpole_types.F,
	  semi_empirical_par_utils.F, semi_empirical_parameters.F,
	  semi_empirical_store_int_types.F, semi_empirical_types.F,
	  semi_empirical_utils.F, shell_opt.F, shell_potential_types.F,
	  simpar_methods.F, simpar_types.F, soft_basis_set.F,
	  spherical_harmonics.F, splines_methods.F, splines_types.F,
	  spme.F, statistical_methods.F, stm_images.F, sto_ng.F,
	  string_table.F, string_utilities.F, structure_factor_types.F,
	  structure_factors.F, subcell_types.F, tamc_run.F, taper_types.F,
	  task_list_methods.F, task_list_types.F, termination.F,
	  thermal_region_types.F, thermal_region_utils.F,
	  thermostat_mapping.F, thermostat_methods.F, thermostat_types.F,
	  thermostat_utils.F, timings.F, timings_base_type.F,
	  timings_report.F, timings_types.F, topology.F, topology_amber.F,
	  topology_cif.F, topology_connectivity_util.F,
	  topology_constraint_util.F, topology_coordinate_util.F,
	  topology_cp2k.F, topology_generate_util.F, topology_gromos.F,
	  topology_input.F, topology_multiple_unit_cell.F, topology_pdb.F,
	  topology_psf.F, topology_types.F, topology_util.F,
	  topology_xtl.F, topology_xyz.F, util.F,
	  velocity_verlet_control.F, vibrational_analysis.F,
	  virial_methods.F, virial_types.F, wannier_states.F,
	  wannier_states_types.F, whittaker.F, wiener_process.F,
	  xas_control.F, xas_env_types.F, xas_methods.F, xas_restart.F,
	  xas_tp_scf.F, xc.F, xc_adiabatic_methods.F, xc_adiabatic_utils.F,
	  xc_atom.F, xc_b97.F, xc_cs1.F, xc_derivative_desc.F,
	  xc_derivative_set_types.F, xc_derivative_types.F,
	  xc_derivatives.F, xc_exchange_gga.F, xc_functionals_utilities.F,
	  xc_hcth.F, xc_ke_gga.F, xc_libxc.F, xc_lyp.F, xc_lyp_adiabatic.F,
	  xc_optx.F, xc_pade.F, xc_pbe.F, xc_perdew86.F, xc_perdew_wang.F,
	  xc_perdew_zunger.F, xc_pot_saop.F, xc_rho_cflags_types.F,
	  xc_rho_set_types.F, xc_tfw.F, xc_thomas_fermi.F, xc_tpss.F,
	  xc_vwn.F, xc_xalpha.F, xc_xbecke88.F, xc_xbecke88_long_range.F,
	  xc_xbecke88_lr_adiabatic.F, xc_xbecke_roussel.F,
	  xc_xbr_pbe_lda_hole_t_c_lr.F, xc_xlda_hole_t_c_lr.F,
	  xc_xpbe_hole_t_c_lr.F, xc_xwpbe.F, xray_diffraction.F: update to
	  2013

2012-12-27 16:49  vondele

	* [r12622] dbcsr_lib/dbcsr_mm_stack.F: add some explicit timings in
	  cuda_process_mm_stack

2012-12-27 16:45  vondele

	* [r12621] dbcsr_lib/dbcsr_internal_operations.F: fix a more subtle
	  data race

2012-12-27 09:52  vondele

	* [r12620] d3_poly.F: avoid data race and possibly speedup the code

2012-12-26 20:55  vondele

	* [r12618] xc.F: more buggy omp code...default(none) needed ?

2012-12-26 20:45  vondele

	* [r12617] eip_silicon.F: fix potential data race

2012-12-26 20:40  vondele

	* [r12616] xc_perdew_wang.F: bug fix: don't imply save on local
	  variables, init instead

2012-12-26 20:35  vondele

	* [r12615] pw_methods.F: fix some obviously buggy omp

2012-12-26 08:01  vondele

	* [r12614] _lib__array__nametype1__sort.template,
	  cp_array_i4_sort.F, cp_array_i8_sort.F, cp_array_i_sort.F,
	  cp_array_r_sort.F, dbcsr_lib/dbcsr_array_i4_sort.F,
	  dbcsr_lib/dbcsr_array_i8_sort.F: bug fix sort, initialize, no
	  implied save.

2012-12-25 20:59  vondele

	* [r12612] dbcsr_lib/dbcsr_data_methods.F: use atomic update to
	  avoid a data race

2012-12-25 15:12  vondele

	* [r12611] dbcsr_lib/dbcsr_internal_operations.F,
	  dbcsr_lib/dbcsr_pq_methods.F: fix freeing of stack_state_dev for
	  threaded/cuda-enabled dbcsr.

2012-12-25 15:09  vondele

	* [r12610] timings.F: make timeset/timestop more thread safe...
	  unclear what happens if called from nested parallel regions.

2012-12-25 15:02  vondele

	* [r12609] input_cp2k_xc.F, xc_pbe.F: prettify

2012-12-24 10:22  fschiff

	* [r12606] bibliography.F, input_constants.F, input_cp2k_xc.F,
	  xc_pbe.F: (Raimondas Gavelis) PBEsol implementation

2012-12-22 13:59  vondele

	* [r12605] mode_selective.F: check stat

2012-12-22 12:25  vondele

	* [r12604] lib/xyz_to_vab_optimised.F: detab

2012-12-22 12:09  vondele

	* [r12603] cp_dbcsr_operations.F, dbcsr_lib/dbcsr_test_methods.F,
	  preconditioner.F: don't modify loop variables, prettify

2012-12-22 11:11  vondele

	* [r12602] dbcsr_lib/dbcsr_test_methods.F: take care not to modify
	  do look vars

2012-12-21 21:20  mkrack

	* [r12601] dbcsr_lib/dbcsr_error_handling.F: Workaround for the g95
	  compiler

2012-12-21 20:18  mkrack

	* [r12597] fist_intra_force.F, force_env_methods.F: Bug fix for run
	  type debug; use correct atom index; reset one regtest input

2012-12-21 20:03  mkrack

	* [r12596] dbcsr_lib/dbcsr_error_handling.F: Workaround for the g95
	  compiler which seems to need a local declaration of the
	  PROCEDUREs inspite of their global declaration

2012-12-21 15:45  vondele

	* [r12595] OBJECTDEFS, cp_dbcsr_interface.F,
	  dbcsr_lib/dbcsr_config.F, dbcsr_lib/dbcsr_error_handling.F,
	  message__nametype1__passing.template, message_c_passing.f90,
	  message_d_passing.f90, message_i_passing.f90,
	  message_l_passing.f90, message_passing.F, message_r_passing.f90,
	  message_z_passing.f90, timings_mp.F, timings_mp.h: get rid of
	  timings_mp.F, allow for hooking the cp2k timing routines in DBCSR
	  automatically (Ole).

2012-12-21 15:22  vondele

	* [r12593] list_char.F, list_i4.F, string_table.F: prettify, remove
	  unused files

2012-12-21 15:18  vondele

	* [r12592] OBJECTDEFS, _lib__array__nametype1__sort.template,
	  cp_array_i4_sort.F, cp_array_i8_sort.F, cp_array_i_sort.F,
	  cp_array_r_sort.F, dbcsr_lib/dbcsr_array_i4_sort.F,
	  dbcsr_lib/dbcsr_array_i8_sort.F,
	  dict__keytype___valuetype_.instantiation,
	  dict__keytype___valuetype_.template, dict_i4tuple_callstat.F,
	  dict_str_i4.F, list.F, list__valuetype_.instantiation,
	  string_table.F: cleanups for kinds, and slight optimization for
	  zero sized sorts

2012-12-20 22:08  mkrack

	* [r12590] fist_nonbond_force.F, force_env_methods.F,
	  topology_coordinate_util.F: * Map core and shell contributions to
	  the right atoms
	  * Print optionally an atomic decomposition of the energy

2012-12-20 20:48  vondele

	* [r12589] bibliography.F, input_cp2k_mp2.F, mp2.F: add citation

2012-12-20 09:31  ibethune

	* [r12588] dm_ls_scf_curvy.F: Fix kind specification for IBM XL
	  compiler

2012-12-19 20:58  vondele

	* [r12587] timings.F: fix mem leak (Ole)

2012-12-19 19:09  vondele

	* [r12586] timings.F: provide a mold to the Null to make things
	  clear, also for g95.

2012-12-19 16:12  vondele

	* [r12585] dict__keytype___valuetype_.template,
	  dict_i4tuple_callstat.F, dict_str_i4.F: more of the same. Final ?

2012-12-19 16:01  vondele

	* [r12584] dict__keytype___valuetype_.template,
	  dict_i4tuple_callstat.F, dict_str_i4.F: more of the same

2012-12-19 15:52  vondele

	* [r12583] dict__keytype___valuetype_.template,
	  dict_i4tuple_callstat.F, dict_str_i4.F: make sure both integer
	  kinds match

2012-12-19 14:41  vondele

	* [r12582] dict_i4tuple_callstat.F, list_callstackentry.F,
	  list_routinestat.F, timings.F, timings_report.F: prettify

2012-12-19 14:00  vondele

	* [r12581] OBJECTDEFS, dict.F,
	  dict__keytype___valuetype_.instantiation,
	  dict__keytype___valuetype_.template, dict_i4tuple_callstat.F,
	  dict_str_i4.F, environment.F, f77_interface.F, input_constants.F,
	  input_cp2k.F, list.F, list__valuetype_.instantiation,
	  list__valuetype_.template, list_callstackentry.F, list_char.F,
	  list_i4.F, list_routinestat.F, list_timerenv.F, timings.F,
	  timings_base_type.F, timings_report.F, timings_types.F: improved
	  timing facilty. Can write a CALLGRAPH for use with kcachegrind.
	  Trace single (or a few) subroutines. Added templated lists and
	  dictionaries. (Ole).

2012-12-19 13:09  vondele

	* [r12580] _lib__array__nametype1__sort.instantiation,
	  cp_array_i4_sort.F, cp_array_i8_sort.F,
	  dbcsr_lib/dbcsr_array_i4_sort.F, dbcsr_lib/dbcsr_array_i8_sort.F:
	  get rid of hard-coded integer KINDS (Ole)

2012-12-19 12:48  delben

	* [r12579] cp_fm_types.F, mp2_types.F, rpa_ri_gpw.F: Improvements
	  in the communication scheme in create_integ_mat routine.

2012-12-19 10:41  tlaino

	* [r12578] force_env_methods.F: bug fix (Noam)

2012-12-18 16:48  mkrack

	* [r12576] ewalds.F, fist_nonbond_force.F, spme.F: Fix property
	  atomic energy for core-shell models

2012-12-15 17:35  vondele

	* [r12574] cp_dbcsr_output.F: use int_8 to prevent overflow

2012-12-14 22:18  vondele

	* [r12572] distribution_methods.F: faster implementation of the
	  distribution_1d (in the limit of many molecule kinds and many mpi
	  tasks). While the load of all tasks is the same in the new and
	  old implementation, the local molecules might differ, hence some
	  resets of tests

2012-12-14 21:56  vondele

	* [r12571] scptb_ks_matrix.F: prettify

2012-12-14 08:29  vondele

	* [r12570] arch_lib/ma_affinity.F, arch_lib/ma_process_mapping.F,
	  arch_lib/machine_architecture.F: check a few more stat variables

2012-12-13 13:03  fschiff

	* [r12568] qs_collocate_density.F, qs_integrate_potential.F,
	  qs_vxc.F: bug fix for nlcc LSD forces

2012-12-11 16:46  jhutter

	* [r12566] qs_collocate_density.F, qs_integrate_potential.F,
	  qs_scf.F, scptb_ks_matrix.F, scptb_types.F: SCPTB: bug fixes and
	  some new functionality

2012-12-11 10:32  vondele

	* [r12565] OBJECTDEFS, input_cp2k.F, library_tests.F,
	  pilaenv_hack.F: introduce a hack to improve PDGEMM performance
	  (-D__PILAENV_BLOCKSIZE=XXXX) if scalapack comes with an
	  non-optimized value. Further enhance the libtest for PDGEMM. With
	  these changes we can obtain peak performance for PDGEMM.

2012-12-10 14:57  mkrack

	* [r12564] physcon.F: CODATA 2010 constants

2012-12-10 11:54  vondele

	* [r12563] dbcsr_lib/dbcsr_io.F, dbcsr_lib/dbcsr_message_passing.F:
	  change to collective IO

2012-12-10 09:23  vondele

	* [r12562] dbcsr_lib/dbcsr_example_2.F,
	  dbcsr_lib/dbcsr_example_3.F: don't modify a loop index by using
	  it as an intent(inout) subroutine argument

2012-12-07 21:48  mkrack

	* [r12561] dbcsr_lib/dbcsr_toollib.F, input_constants.F,
	  input_cp2k_dft.F, input_cp2k_motion.F, input_cp2k_subsys.F,
	  motion_utils.F, particle_types.F, shell_potential_types.F,
	  topology_pdb.F, util.F: Trajectory output in PDB format

2012-12-05 12:47  vondele

	* [r12559] OBJECTDEFS, _lib__array__nametype1__sort.instantiation,
	  _lib__array__nametype1__sort.template, cp_array_i4_sort.F,
	  cp_array_i8_sort.F, cp_array_i_sort.F, cp_array_r_sort.F,
	  dbcsr_lib/OBJECTDEFS, dbcsr_lib/dbcsr_array_i4_sort.F,
	  dbcsr_lib/dbcsr_array_i8_sort.F, dbcsr_lib/dbcsr_toollib.F,
	  sort.f90, util.F: Replace quicksort with mergesort to avoid
	  quadratic behavior in certain cases, e.g. merging of the indices
	  of various threads in dbcsr (Ole Schuett). Many resets needed due
	  to different order of the index result in case the values are
	  equal.

2012-12-05 08:33  mkrack

	* [r12558] scptb_utils.F: Prettify

2012-12-04 14:56  mkrack

	* [r12557] physcon.F: Fix typo

2012-12-04 14:20  jhutter

	* [r12556] scptb_core_matrix.F: Fix memory leak in SCPTB

2012-12-04 11:57  delben

	* [r12555] minimax.F: Improvement in the minimax module (avoid
	  useless allocation)

2012-12-04 11:00  jhutter

	* [r12553] scptb_utils.F: Fix SCPTB input

2012-12-03 19:53  vondele

	* [r12552] al_system_init.F, csvr_system_init.F,
	  qs_dftb_dispersion.F, timings.F: use IMPLICIT NONE

2012-12-03 19:23  vondele

	* [r12551] ai_geminals_debug.F, ai_geminals_utils.F,
	  cp_dbcsr_types.F, cp_ma_interface.F, csvr_system_utils.F,
	  ewalds_multipole_debug.F, fermi_utils.F, gaussian_gridlevels.F,
	  glob_matching.F, lgrid_types.F, mc_coordinates.F, mc_misc.F,
	  mc_moves.F, pint_gle.F, ps_wavelet_base.F,
	  ps_wavelet_scaling_function.F, qmmm_gaussian_data.F,
	  qs_conductivity.F, qs_loc_molecules.F, qs_ot.F,
	  qs_ot_eigensolver.F, qs_ot_minimizer.F, qs_ot_scf.F,
	  qs_ot_types.F, rt_make_propagators.F, rt_matrix_exp.F,
	  rt_propagation.F, rt_propagation_methods.F,
	  rt_propagation_output.F, rt_propagation_types.F,
	  rt_propagator_init.F, t_c_g0.F, t_sh_p_s_c.F, xc_pot_saop.F,
	  xml_parser.F: set the default PRIVATE attribute of module
	  variables and procedures

2012-12-03 16:55  jhutter

	* [r12550] mulliken.F, scptb_ks_matrix.F: Fix parallel code for
	  SCPTB

2012-12-03 10:18  mkrack

	* [r12549] cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F: Perform initialisation

2012-12-01 16:11  jhutter

	* [r12548] qs_environment.F, qs_neighbor_lists.F,
	  scptb_ks_matrix.F: SCPTB: SCC code, no SCP yet, add regtests

2012-11-30 08:26  mkrack

	* [r12547] tamc_run.F: Fix uninitialised variables

2012-11-30 08:18  vondele

	* [r12546] dbcsr_lib/dbcsr_index_operations.F: add a timer

2012-11-29 16:56  mkrack

	* [r12545] cp_fm_diag.F, semi_empirical_integrals.F: Initialise
	  INTENT(OUT) variables

2012-11-29 14:10  vondele

	* [r12544] cp_dbcsr_interface.F, dbcsr_lib/dbcsr_io.F,
	  dbcsr_lib/dbcsr_message_passing.F,
	  dbcsr_lib/dbcsr_message_passing__nametype1_.template,
	  dbcsr_lib/dbcsr_message_passing_c.F,
	  dbcsr_lib/dbcsr_message_passing_d.F,
	  dbcsr_lib/dbcsr_message_passing_i.F,
	  dbcsr_lib/dbcsr_message_passing_l.F,
	  dbcsr_lib/dbcsr_message_passing_r.F,
	  dbcsr_lib/dbcsr_message_passing_z.F, dbcsr_lib/dbcsr_methods.F,
	  dbcsr_lib/dbcsr_transformations.F, dm_ls_scf.F: binary IO of a
	  DBCSR matrix (Hossein). Uses MPI IO (parallel) or Fortran stream
	  IO (serial).

2012-11-29 08:59  jhutter

	* [r12543] qs_environment.F, qs_interactions.F: Fix initialization
	  problem, some printing

2012-11-28 16:42  mkrack

	* [r12542] hfx_types.F: Fix memory leaks due to libint

2012-11-28 12:13  delben

	* [r12541] OBJECTDEFS, input_constants.F, input_cp2k_mp2.F,
	  minimax.F, mp2.F, mp2_gpw.F, mp2_laplace.F, mp2_ri_gpw.F,
	  mp2_setup.F, mp2_types.F, rpa_ri_gpw.F: RI-Laplace-SOS-MP2 with
	  Minimax approximation for the decomposition of
	  the energy denominator

2012-11-28 11:56  vondele

	* [r12540] qs_tddfpt_eigensolver.F: fix division by 0 in the tddfpt
	  eigensolver, including a change of convergence check.

2012-11-27 16:21  vondele

	* [r12539] dm_ls_scf.F, dm_ls_scf_methods.F: some reordering for
	  the computation of the deviation matrix

2012-11-27 12:27  vondele

	* [r12537] mp2_ri_gpw.F: add an option to use cudablas in
	  RI-GPW-MP2 (__HAVE_CUBLAS)

2012-11-26 16:50  jhutter

	* [r12536] OBJECTDEFS, bibliography.F, input_constants.F,
	  input_cp2k_xc.F, pw_env_methods.F, pw_env_types.F, pw_methods.F,
	  pw_pool_types.F, qs_dispersion_nonloc.F, qs_dispersion_pairpot.F,
	  qs_dispersion_types.F, qs_environment.F, qs_environment_types.F,
	  qs_linres_epr_nablavks.F, qs_neighbor_lists.F, qs_vxc.F:
	  Implementation of nonlocal vdW-Functionals, 10 new regtests
	  This is an adaptation of the implementation from Quantum-Espresso

2012-11-25 20:05  vondele

	* [r12534] dm_ls_scf.F: cleanup of LS scf loop

2012-11-25 18:37  mkrack

	* [r12533] cp_parser_methods.F, gopt_f77_methods.F,
	  gopt_f_methods.F: Fix undefined last energy in the trajectory
	  file

2012-11-24 19:13  mkrack

	* [r12532] cp_common_uses.h, cp_log_handling.F,
	  cp_parser_methods.F: * Enable parsing of products of integer and
	  floating point numbers
	  * Allow for multiple products and fractions and their combination
	  * Check new regtest input for examples

2012-11-23 15:39  vondele

	* [r12529] pw_env_methods.F: generalize radius calculation

2012-11-23 09:21  fschiff

	* [r12528] atom_output.F, atom_types.F: adjust the atomic code nlcc
	  to bigdft convention

2012-11-22 16:41  mkrack

	* [r12527] cp_lbfgs.F: Delete forgotten debug print statement

2012-11-22 13:32  mkrack

	* [r12526] cp_lbfgs.F, cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F, input_cp2k_motion.F: * Update of LBFGS
	  version from 2.4 to 3.0
	  * Improve settings of regtest inputs

2012-11-21 10:17  fschiff

	* [r12524] external_potential_types.F: scaling factor to make CP2K
	  NLCC compatible with bigdft

2012-11-20 13:45  jhutter

	* [r12523] cp_fm_types.F: Safeguard for serial jobs and RESTART
	  OFF: no printing of files

2012-11-20 12:31  mkrack

	* [r12522] bfgs_optimizer.F, cg_optimizer.F, cg_utils.F,
	  cp_lbfgs_geo.F, cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F, cp_subsys_types.F, geo_opt.F,
	  gopt_f77_methods.F, gopt_f77_methods.h, gopt_f_methods.F,
	  gopt_f_types.F: * Cell optimisation revised: redundant code and
	  dispensable logic removed
	  * Direct cell optimiser works now also for core-shell models
	  * LBFGS and CG_GOLD enabled for cell optimisation
	  * LBFGS seems to perform best for geometry and cell
	  optimisations, i.e. at least as good as BFGS, and it also works
	  for larger systems
	  * 28 new regtest inputs added

2012-11-19 20:43  vondele

	* [r12521] OBJECTDEFS, dm_ls_chebyshev.F, dm_ls_scf.F,
	  dm_ls_scf_types.F, input_cp2k_dft.F: add a DOS calculation for LS
	  (Cha Jinwoong)

2012-11-19 16:57  tlaino

	* [r12520] force_env_methods.F, input_constants.F,
	  input_cp2k_qmmm.F: mom conservation (QMMM-adapt)

2012-11-16 12:46  mkrack

	* [r12519] qs_scf_post_gpw.F: Prettify

2012-11-16 12:21  fschiff

	* [r12518] qs_scf_post_gpw.F: finish the correct print key

2012-11-16 12:01  fschiff

	* [r12517] qs_scf_post_gpw.F: restore printing of VXC, bug fix for
	  wfn mix (mo_coeff_b problem)

2012-11-16 10:50  fschiff

	* [r12516] dm_ls_scf.F, qs_scf_post_gpw.F: enable some result
	  printing from ls_scf

2012-11-16 10:14  vondele

	* [r12515] bibliography.F, dm_ls_scf.F, dm_ls_scf_curvy.F,
	  input_cp2k_dft.F, input_cp2k_motion.F, thermostat_methods.F: some
	  bibliography updates

2012-11-15 14:57  mkrack

	* [r12513] cp_dbcsr_diag.F, cp_dbcsr_interface.F, dm_ls_scf.F,
	  dm_ls_scf_curvy.F, elpa_lib/elpa1.F, qs_mo_methods.F,
	  qs_scf_block_davidson.F, qs_scf_methods.F: Prettify

2012-11-15 14:53  vondele

	* [r12512] qs_environment_types.F: fix some unused code

2012-11-15 13:38  fschiff

	* [r12511] input_cp2k_dft.F: nullify subsection

2012-11-15 13:02  fschiff

	* [r12509] OBJECTDEFS, cp_dbcsr_interface.F, dm_ls_scf.F,
	  dm_ls_scf_curvy.F, dm_ls_scf_types.F, input_constants.F,
	  input_cp2k_dft.F: linear scaling optimizer using curvy steps

2012-11-15 09:10  dorotheagolze

	* [r12508] dm_ls_scf_types.F, input_cp2k_resp.F, mp2_types.F,
	  qs_resp.F: Adding input option for RESP and bug fixes for
	  compiling with g95

2012-11-13 09:37  marci73

	* [r12507] bfgs_optimizer.F, cp_dbcsr_diag.F, cp_fm_diag.F,
	  molecular_states.F, preconditioner.F, qs_loc_utils.F,
	  qs_mo_methods.F, qs_scf_block_davidson.F,
	  qs_scf_diagonalization.F, qs_scf_lanczos.F, qs_scf_methods.F,
	  qs_scf_post_gpw.F: interface to choose between elpa and syevd

2012-11-13 06:21  tlaino

	* [r12506] qs_ks_methods.F: bug fix

2012-11-09 19:54  marci73

	* [r12505] elpa_lib/elpa1.F: restore implicit none and include
	  mpif.h

2012-11-08 14:53  jhutter

	* [r12504] elpa_lib/elpa1.F: Make Elpa immune to pretifier

2012-11-08 14:17  delben

	* [r12503] input_cp2k_mp2.F, mp2_gpw.F, mp2_ri_gpw.F, mp2_setup.F,
	  mp2_types.F, rpa_ri_gpw.F: RI-MP2 and RI-RPA Open-shell regtest,
	  new blocking communication scheme
	  in RI-MP2, output with performance of dgemm/pdgemm

2012-11-07 18:04  vondele

	* [r12502] qs_environment.F: cleanup

2012-11-07 18:04  vondele

	* [r12501] dm_ls_scf.F: fix memory leak

2012-11-07 12:06  vondele

	* [r12499] dm_ls_scf.F, elpa_lib/elpa1.F: prettify

2012-11-07 12:05  vondele

	* [r12498] dm_ls_scf.F, dm_ls_scf_qs.F, dm_ls_scf_types.F,
	  input_cp2k_dft.F, qs_environment.F, qs_environment_types.F: add
	  history based extrapolation for the initial guess in LS.

2012-11-07 09:36  vondele

	* [r12497] dbcsr_lib/dbcsr_operations.F,
	  dbcsr_lib/dbcsr_operations__nametype1__.template,
	  dbcsr_lib/dbcsr_operations_c_.F, dbcsr_lib/dbcsr_operations_d_.F,
	  dbcsr_lib/dbcsr_operations_s_.F, dbcsr_lib/dbcsr_operations_z_.F:
	  use a more general check

2012-11-07 08:34  vondele

	* [r12496] dbcsr_lib/dbcsr_operations.F,
	  dbcsr_lib/dbcsr_operations__nametype1__.template,
	  dbcsr_lib/dbcsr_operations_c_.F, dbcsr_lib/dbcsr_operations_d_.F,
	  dbcsr_lib/dbcsr_operations_s_.F, dbcsr_lib/dbcsr_operations_z_.F:
	  add checks for trace and addition of matrices with different
	  symmetry

2012-11-06 16:24  marci73

	* [r12495] colvar_methods.F, input_cp2k_colvar.F: repeat keywords

2012-11-06 13:29  vondele

	* [r12494] cp2k.F: remove old stuff

2012-11-02 19:11  vondele

	* [r12493] elpa_lib/elpa1.F: prettify

2012-11-02 15:20  pousa

	* [r12492] elpa_lib/elpa2.F: Bugfix: elpa library with omp

2012-11-02 12:12  pousa

	* [r12491] elpa_lib, elpa_lib/COPYING, elpa_lib/COPYING/COPYING,
	  elpa_lib/COPYING/gpl.txt, elpa_lib/COPYING/lgpl.txt,
	  elpa_lib/OBJECTDEFS, elpa_lib/elpa1.F, elpa_lib/elpa2.F,
	  elpa_lib/elpa2_kernels_complex.F,
	  elpa_lib/elpa2_kernels_complex_bg.F,
	  elpa_lib/elpa2_kernels_complex_simple.F,
	  elpa_lib/elpa2_kernels_real.F, elpa_lib/elpa2_kernels_real_bg.F,
	  elpa_lib/elpa2_kernels_real_simple.F, elpa_lib/elpa_pdgeqrf.F,
	  elpa_lib/elpa_pdlarfb.F, elpa_lib/elpa_qrkernels.F,
	  elpa_lib/tum_utils.F: Adding library ELPA for the solution of the
	  eigenvalue problem in cp2k (Christiane & Marcella)

2012-11-01 19:23  vondele

	* [r12488] admm_methods.F, qs_force.F: admm forces with
	  purification none (Matt Watkins)

2012-11-01 15:19  jhutter

	* [r12487] input_cp2k_dft.F, qs_moments.F, qs_scf_post_gpw.F: Stubs
	  for the calculation of magnetic dipole moments

2012-11-01 14:52  mkrack

	* [r12486] pair_potential.F: * Improve spline info
	  * Dump splines also in GROMACS table format

2012-11-01 12:11  delben

	* [r12485] mp2_ri_gpw.F: Release auxiliary pw_p_type at the end of
	  the RI integral routine, auxiliary basis norm type changed to 1

2012-10-31 16:24  mkrack

	* [r12484] atomic_kind_types.F, mp2_ri_gpw.F,
	  qs_collocate_density.F: Prettify

2012-10-31 15:57  ibethune

	* [r12483] lib/xyz_to_vab_optimised.F: Link correct caller routine
	  when user supplies libgrid.a, also added more helpful comments in
	  file header

2012-10-31 13:40  delben

	* [r12482] atomic_kind_types.F, input_constants.F,
	  input_cp2k_subsys.F, mp2_ri_gpw.F, qs_collocate_density.F:
	  Independent input key for the auxiliary basis used in MP2 and
	  RPA, regtest for RI-MP2 and RI-RPA

2012-10-31 09:01  pousa

	* [r12481] arch_lib/ma_affinity.F, arch_lib/machine_architecture.F:
	  Affinity support for fft and pw on GPU devices

2012-10-31 08:39  delben

	* [r12480] OBJECTDEFS, input_constants.F, input_cp2k_mp2.F, mp2.F,
	  mp2_gpw.F, mp2_ri_gpw.F, mp2_setup.F, mp2_types.F,
	  qs_environment.F, rpa_ri_gpw.F: Resolution of identity direct
	  random phase approximation (RI-dRPA) introduced,
	  Changes in input, introduction of section WF_CORRELATION in XC,
	  In mp2.F the call to cp_fm_power substituted with
	  cp_fm_cholesky_decompose,
	  Improvements in the computation and redistribution of the 2 and 3
	  center integrals in the RI routines

2012-10-30 16:25  mkrack

	* [r12479] md_vel_utils.F, molecule_kind_types.F: * Enable MD runs
	  using a core-shell model and a fixed atom constraint

2012-10-30 09:42  mkrack

	* [r12478] constraint_fxd.F, cp_subsys_types.F, integrator.F,
	  particle_types.F: * Enable fixed atom constraint for core-shell
	  models
	  * Add timeset/timestop
	  * NYI for Langevin dynamics with core-shell models

2012-10-28 15:10  vondele

	* [r12476] bibliography.F, reference_manager.F: refine bib parsing

2012-10-27 16:16  vondele

	* [r12475] cp_blacs_env.F, input_cp2k.F, library_tests.F: more
	  options for testing cp_fm_gemm, blacs envs can now be created
	  with custom grids

2012-10-27 15:58  vondele

	* [r12474] bfgs_optimizer.F, cp_ma_interface.F, environment.F,
	  f77_interface.F: prettify

2012-10-27 15:07  vondele

	* [r12473] library_tests.F: split matmul / dgemm testing, some
	  output changes for cp_fm_gemm

2012-10-27 13:00  vondele

	* [r12472] basis_set_types.F, external_potential_types.F: add a
	  couple of timeset/timestop

2012-10-26 17:17  vondele

	* [r12471] cp_dbcsr_interface.F, dbcsr_lib/dbcsr_config.F,
	  dbcsr_lib/dbcsr_internal_operations.F,
	  dbcsr_lib/dbcsr_mm_stack.F, dbcsr_lib/dbcsr_pq_methods.F,
	  input_cp2k.F: rename mm_workshare to mm_thread_workshare

2012-10-26 13:05  fschiff

	* [r12470] bfgs_optimizer.F: bug fix for fixed atoms in BFGS
	  parallel and tiny improvement on model hessian

2012-10-25 13:05  pousa

	* [r12469] cp_ma_interface.F, environment.F, f77_interface.F:
	  Printing HWTOPO details: reordering+affinity in the same block

2012-10-23 14:34  vondele

	* [r12468] input_cp2k_dft.F, qs_environment_types.F,
	  qs_ks_methods.F, qs_scf_post_gpw.F: allow for dumping matrix_vxc
	  (GGA and GPW only)

2012-10-23 14:16  pousa

	* [r12467] arch_lib/ma_process_mapping.F: Bug fix: round-robin
	  reordering needs HWLOC

2012-10-22 14:59  dorotheagolze

	* [r12465] input_cp2k_qmmm.F, input_cp2k_resp.F,
	  qmmm_image_charge.F, qs_collocate_density.F, qs_resp.F: Adding
	  input and output option to RESP and image charges

2012-10-21 14:00  mkrack

	* [r12464] bibliography.F, fist_environment.F, input_cp2k_mm.F: Add
	  citations for core-shell model

2012-10-21 08:19  mkrack

	* [r12463] xml_parser.F: Remove executable attribute

2012-10-20 17:32  mkrack

	* [r12462] al_system_dynamics.F, input_cp2k_restarts.F,
	  xml_parser.F: * Fix memory leaks
	  * change file mode bits

2012-10-20 12:13  mkrack

	* [r12461] cp2k.F: * Print also SVN revision number with the -v
	  flag
	  * Detab file

2012-10-20 09:46  mkrack

	* [r12459] qmmm_main.F: Prettify

2012-10-20 08:02  vondele

	* [r12458] input_section_types.F: slightly generalize the string
	  length

2012-10-20 07:42  mkrack

	* [r12456] input_section_types.F: Allow for longer description
	  strings in the XML manual

2012-10-20 05:59  tlaino

	* [r12455] qmmm_main.F: bug fix

2012-10-19 08:46  tlaino

	* [r12453] kg_vertex_coloring_methods.F: 2nd fix

2012-10-19 08:40  tlaino

	* [r12452] kg_vertex_coloring_methods.F: bug fix

2012-10-19 07:44  tlaino

	* [r12451] qs_initial_guess.F, qs_mo_types.F: bug fixes (Noam)

2012-10-19 06:45  mkrack

	* [r12450] arch_lib/ma_process_mapping.F, arch_lib/ma_topology.F:
	  Remove tabs, prettify

2012-10-18 13:09  jhutter

	* [r12449] qmmm_main.F: Lines too long for gfortran default
	  settings

2012-10-18 11:11  pousa

	* [r12448] arch_lib/ma_process_mapping.F, arch_lib/ma_topology.F:
	  Unique Cray database access per cp2k run and new decision for
	  switching of cannon heuristic

2012-10-18 09:19  tlaino

	* [r12445] OBJECTDEFS, al_system_dynamics.F, al_system_init.F,
	  al_system_mapping.F, al_system_types.F, bibliography.F,
	  cg_optimizer.F, cg_utils.F, cp_ddapc_methods.F, cp_ddapc_util.F,
	  cp_log_handling.F, ewald_spline_util.F, fft_lib/OBJECTDEFS,
	  fft_lib/fft_kinds.F, fft_lib/fft_kinds_pre.F,
	  force_env_methods.F, gopt_f77_methods.F, gopt_f_types.F,
	  gopt_param_types.F, input_constants.F, input_cp2k_check.F,
	  input_cp2k_motion.F, input_cp2k_qmmm.F, input_cp2k_restarts.F,
	  input_cp2k_thermostats.F, input_keyword_types.F, integrator.F,
	  md_energies.F, md_environment_types.F, md_run.F, motion_utils.F,
	  particle_types.F, pw_grids.F, pw_methods.F, pw_spline_utils.F,
	  qmmm_force_mixing.F, qmmm_gpw_energy.F, qmmm_gpw_forces.F,
	  qmmm_init.F, qmmm_main.F, qmmm_types.F, qmmm_util.F,
	  qs_initial_guess.F, qs_mo_types.F, thermostat_methods.F,
	  thermostat_types.F, thermostat_utils.F, wiener_process.F,
	  xc_f90_lib_m.F, xc_f90_types_m.F: adaptive QM/MM and a bunch of
	  other stuff (untested) (Noam & Teo)

2012-10-17 14:45  jhutter

	* [r12444] OBJECTDEFS, libxc_funcs_m.F, xc_f90_lib_m.F,
	  xc_f90_types_m.F: LIBXC: Add Fortran interface files to the CP2K
	  code (F. Tran)

2012-10-17 14:43  jhutter

	* [r12443] qs_dftb_coulomb.F, qs_neighbor_lists.F,
	  scptb_ks_matrix.F: SCPTB: minor changes

2012-10-16 18:38  vondele

	* [r12442] input_cp2k_xc.F: improve manual comments (Martin)

2012-10-15 13:44  ibethune

	* [r12440] fft_lib/fft_plan.F, fft_lib/fftw3_lib.F: Refactor of 3D
	  FFT, better load balance for some cases, and better heuristic
	  forchoosing FFT scheme (Ruyman Reyes, PRACE)

2012-10-15 12:34  jhutter

	* [r12438] xc_libxc.F: Redefinition of libxc interface to kinetic
	  energy functionals (F. Tran)

2012-10-15 10:10  vondele

	* [r12437] input_cp2k_xc.F, kg_environment.F, xc_derivatives.F:
	  integrate libxc for KE functionals in KG (Martin). Some libxc
	  interface corrections still needed.

2012-10-15 09:10  vondele

	* [r12436] hfx_libint_interface.F, hfx_pair_list_methods.F,
	  hfx_types.F: Define a truncation radius also for the shortrange
	  operator (Hossein)

2012-10-09 13:12  jhutter

	* [r12433] xc_libxc.F: LIBXC: disable not fully tested functionals.
	  replace one regtest (F. Tran)

2012-10-09 13:05  mkrack

	* [r12432] environment.F, input_cp2k.F, timings.F: Optionally, sort
	  the CP2K time report by the routine self time instead of the
	  total time

2012-10-07 13:06  mkrack

	* [r12431] input_val_types.F: Use compacted integer list format
	  also for the restart file

2012-10-06 18:50  mkrack

	* [r12430] input_val_types.F, particle_types.F: Use adaptive
	  integer format

2012-10-06 16:57  mkrack

	* [r12429] dbcsr_lib/dbcsr_transformations.F: Fix missing
	  declaration in enclosing parallel

2012-10-06 06:47  vondele

	* [r12428] dbcsr_lib/dbcsr_config.F,
	  dbcsr_lib/dbcsr_transformations.F: enable subcomm for dbcsr by
	  default, improving make_images scalability

2012-10-05 15:49  mkrack

	* [r12427] particle_types.F: Extend format

2012-10-05 12:10  jhutter

	* [r12426] xc_derivatives.F: Stop if LIBXC requested in input but
	  not available

2012-10-05 12:03  mkrack

	* [r12425] bfgs_optimizer.F: * Fix (BFGS) geometry optimisation for
	  shell models
	  * 6 regtest inputs added

2012-10-05 10:05  fschiff

	* [r12424] bfgs_optimizer.F: put in safe guard to stabilize model
	  Hessian based BFGS

2012-10-04 11:43  jhutter

	* [r12423] input_cp2k_xc.F: Update Install information for LIBXC

2012-10-04 10:56  ibethune

	* [r12422] fist_force.F: Fix array overrun in print statement when
	  number of nshells/ncores .ne. natoms

2012-10-04 06:41  vondele

	* [r12421] input_cp2k_xc.F: add some more info to the libxc
	  keywords

2012-10-03 19:57  mkrack

	* [r12420] arch_lib/ma_process_mapping.F: Prettify

2012-10-03 13:59  jhutter

	* [r12419] bibliography.F, input_cp2k_xc.F, xc_libxc.F: Add
	  biblography for LIBXC (Fabien Tran)

2012-10-03 12:00  jhutter

	* [r12418] xc_libxc.F: Add new routine needed for LIBXC

2012-10-03 11:46  pousa

	* [r12417] arch_lib/ma_process_mapping.F: Set grid size constraints
	  for hilbert and peano curves

2012-10-03 11:45  jhutter

	* [r12416] OBJECTDEFS, atom_output.F, cp_control_utils.F,
	  cp_ma_interface.F, eigenvalueproblems.F, f77_interface.F,
	  input_cp2k_xc.F, xc_derivatives.F: Interface to LIBXC (Fabien
	  Tran)
	  To use it you have to change the ARCH file:
	  1) DFLAGS = -D__LIBXC
	  2) FCFLAGS = -I$(LIBXC_DIR)/include
	  3) LIBS = -L$(LIBXC_DIR)/lib -lxc
	  There are 9 new regtests in ../tests/QS/regtest-libxc

2012-10-03 11:39  jhutter

	* [r12415] scptb_ks_matrix.F: Small update for SCPTB

2012-10-03 11:23  jhutter

	* [r12414] eigenvalueproblems.F: Remove never used function

2012-10-01 14:09  jhutter

	* [r12413] xc_tpss.F: Bug fix for TPSS (LSD), Fabien Tran
	  Add one new regtest

2012-09-28 14:07  pousa

	* [r12412] arch_lib/ma_process_mapping.F, cp2k.F,
	  cp_ma_interface.F, f77_interface.F: Command line option for
	  Network topology - MPI mapping

2012-09-27 09:16  pousa

	* [r12409] arch_lib/ma_process_mapping.F, arch_lib/ma_topology.F,
	  input_cp2k.F: Include default strategy for machine_arch input and
	  fix switch counting for Cannon

2012-09-26 15:14  jhutter

	* [r12408] qs_interactions.F: Refactoring

2012-09-26 12:48  jhutter

	* [r12407] atom_energy.F, atom_utils.F: UPF PP format: bug fixes

2012-09-26 11:50  vondele

	* [r12406] kg_environment.F, kg_environment_types.F: bug fix for
	  changing subsets and cleanup (Martin)

2012-09-25 09:29  jhutter

	* [r12405] xc_b97.F, xc_lyp.F: Bug fixes in 2nd derivative LSD for
	  B97 and LYP, i
	  reset 1 regtest (Fabien Tran)

2012-09-25 09:09  jhutter

	* [r12404] atom_energy.F, atom_output.F: Prettify

2012-09-24 15:25  vondele

	* [r12403] kg_vertex_coloring_methods.F: fix memory leaks for empty
	  graphs

2012-09-24 15:14  jhutter

	* [r12402] atom_energy.F: UPF converter: try to get units and
	  multiplication factors right

2012-09-24 14:55  jhutter

	* [r12401] atom_energy.F, atom_fit.F, atom_output.F, atom_utils.F,
	  input_cp2k_atom.F: Write pseudopotential in QuantumEspresso UPF
	  format.
	  This includes pseudo atom density and wavefunctions.
	  This is an experimental version.

2012-09-24 12:36  pousa

	* [r12400] arch_lib/ma_topology.F: Bug fix: network topology graph
	  bound (Joost & Christiane)

2012-09-24 11:48  vondele

	* [r12398] kg_vertex_coloring_methods.F: init variables, fix
	  out-of-bounds (Martin)

2012-09-24 11:02  mkrack

	* [r12397] input_constants.F, input_cp2k_xc.F, xc_exchange_gga.F:
	  Functional of Engel and Vosko, PRB 47, 13164 (1993) added
	  (contributed by Sebastiano Caravati)

2012-09-24 08:49  pousa

	* [r12396] arch_lib/ma_topology.F: Support for offline nodes case
	  on the Cray Topology

2012-09-19 17:19  vondele

	* [r12394] cp_control_types.F, cp_control_utils.F,
	  input_cp2k_dft.F, kg_environment.F, qs_interactions.F,
	  qs_neighbor_lists.F: introduces EPS_KG_ORB which determines the
	  accuracy of the coloring scheme. (Martin)

2012-09-19 12:20  ibethune

	* [r12393] xc_exchange_gga.F: Bugfix missing OpenMP variable in
	  shared clause

2012-09-18 14:08  jhutter

	* [r12392] cp_control_types.F, cp_control_utils.F,
	  input_cp2k_dft.F, scptb_ks_matrix.F, scptb_parameters.F: Update
	  of the SCPTB method (non-periodic/non-polarizable systems)

2012-09-18 13:18  jhutter

	* [r12391] colvar_methods.F: Prettify

2012-09-18 13:13  jhutter

	* [r12390] colvar_methods.F: Bug fix of ring puckering colvar
	  forces, reset regtests

2012-09-18 06:22  mkrack

	* [r12389] arch_lib/ma_process_mapping.F, cp_ma_interface.F,
	  f77_interface.F: Prettify

2012-09-17 13:57  pousa

	* [r12388] arch_lib/ma_process_mapping.F, arch_lib/ma_topology.F,
	  cp_ma_interface.F, f77_interface.F: removing unnecessary tmp
	  arrays and adding some output

2012-09-17 06:25  mkrack

	* [r12387] environment.F, fft_lib/fft_lib.F: Prettify

2012-09-16 05:25  ibethune

	* [r12386] environment.F, fft_lib/OBJECTDEFS, fft_lib/fft_lib.F,
	  fft_lib/fftacml_lib.F, fft_lib/fftessl_lib.F,
	  fft_lib/fftmkl_lib.F, fft_lib/fftsci_lib.F, fft_lib/fftw2_lib.F,
	  input_constants.F, input_cp2k.F, library_tests.F: Remove old,
	  untested FFT interfaces FFTESSL, FFTACML, FFTMKL, FFTW2, FFTSCI.
	  FFTW3, FFTSG and FFTCU remain.

2012-09-14 14:54  pousa

	* [r12384] arch_lib/ma_topology.F: Fix hops for Torus network
	  topology (Joost & Christiane)

2012-09-14 13:17  vondele

	* [r12383] kg_correction.F, kg_environment.F,
	  kg_environment_types.F, qs_collocate_density.F, qs_energy.F,
	  qs_environment_methods.F, qs_rho_methods.F: use dedicated task
	  lists for KG (Martin)

2012-09-14 12:09  ibethune

	* [r12382] fft_lib/fftw3_lib.F: Conditionally compile new code only
	  if __FFTW3 is defined

2012-09-14 10:12  pousa

	* [r12381] input_constants.F, input_cp2k_resp.F, qs_resp.F:
	  extending input options for RESP (dorothea)

2012-09-14 09:31  ibethune

	* [r12380] fft_lib/fftw3_lib.F: Handle MKL's incomplete FFTW
	  interface cleanly by falling back to a
	  safer variant (Ruyman Reyes, PRACE)

2012-09-13 10:33  ibethune

	* [r12378] environment.F, fft_lib/fftw3_lib.F, fft_tools.F,
	  global_types.F, input_cp2k.F, library_tests.F: Replace
	  GLOBAL%FFTW_ARRAYS_ALIGNED keyword with a preprocessor define
	  __FFTW3_UNALIGNED, since
	  this property is platform dependent

2012-09-12 14:26  marci73

	* [r12377] colvar_types.F, kg_environment_types.F,
	  kg_vertex_coloring_methods.F: g95 requires public types

2012-09-12 13:57  ibethune

	* [r12376] fft_lib/fftw3_lib.F: Bugfix fftw_destroy_plan()

2012-09-12 08:32  pousa

	* [r12375] arch_lib/ma_topology.F: Optimization network topology
	  also for Seastar (Joost & Christiane)

2012-09-12 08:28  pousa

	* [r12374] arch_lib/ma_topology.F: Optimizing the extraction of
	  network topology (Joost & Christiane)

2012-09-11 14:52  ibethune

	* [r12373] fft_lib/fftw3_lib.F: Fix use of constants and
	  destroy_plan()

2012-09-11 14:38  mkrack

	* [r12372] arch_lib/ma_process_mapping.F, arch_lib/ma_topology.F,
	  colvar_methods.F, input_cp2k_colvar.F,
	  kg_vertex_coloring_methods.F, mp2_gpw.F, mp2_ri_gpw.F: Prettify

2012-09-11 12:46  marci73

	* [r12371] colvar_methods.F, colvar_types.F, input_cp2k_colvar.F,
	  qs_energy.F, qs_scf.F: new CV : conditioned distance

2012-09-11 10:12  ibethune

	* [r12370] fft_lib/fftw3_lib.F: Fix destroy_plan() routine

2012-09-11 09:24  ibethune

	* [r12369] fft_lib/fft_plan.F, fft_lib/fftw3_lib.F:
	  OpenMP-parallelized 3D FFT routines. (Ruyman Reyes, PRACE).

2012-09-11 07:07  vondele

	* [r12368] kg_vertex_coloring_methods.F: fix for disconnected
	  graphs

2012-09-11 07:04  vondele

	* [r12367] kg_vertex_coloring_methods.F: improve coloring output
	  (Martin)

2012-09-06 12:11  jhutter

	* [r12363] OBJECTDEFS, mulliken.F, qs_energy_types.F, qs_force.F,
	  qs_ks_methods.F, qs_neighbor_lists.F, qs_scf.F,
	  scptb_core_matrix.F, scptb_ks_matrix.F, scptb_parameters.F,
	  scptb_types.F, scptb_utils.F, xml_parser.F: SCPTB code, add xml
	  parser, bug fixes, regtest

2012-09-06 11:48  delben

	* [r12362] mp2_gpw.F, mp2_ri_gpw.F: Open shell RI-MP2-GPW

2012-09-06 07:39  pousa

	* [r12361] arch_lib/ma_process_mapping.F, arch_lib/ma_topology.F:
	  Adding debug option for HWTOPO

2012-09-04 15:58  delben

	* [r12359] OBJECTDEFS, input_cp2k_mp2.F, mp2_gpw.F, mp2_ri_gpw.F,
	  mp2_setup.F, mp2_types.F, qs_collocate_density.F: Resolution of
	  the identity (RI) MP2-GPW

2012-09-04 12:48  mkrack

	* [r12358] cp2k_info.F: Increment version number of the current
	  development version to 2.4 after the release of the CP2K version
	  2.3

2012-09-04 10:03  mkrack

	* [r12356] colvar_types.F: Fix memory leak

2012-09-04 09:59  mkrack

	* [r12355] arch_lib/machine_architecture.F, colvar_methods.F,
	  kg_environment.F, qs_energy.F, qs_environment_methods.F,
	  qs_ks_methods.F, qs_neighbor_lists.F: Prettify

2012-09-03 14:21  jhutter

	* [r12347] colvar_methods.F, colvar_types.F, input_cp2k_colvar.F:
	  Ring puckering colvars (not fully tested), 10 regtests added

2012-09-03 13:14  vondele

	* [r12346] OBJECTDEFS, bibliography.F, cp_control_types.F,
	  cp_control_utils.F, input_cp2k_dft.F, kg_correction.F,
	  kg_environment.F, kg_environment_types.F,
	  kg_vertex_coloring_methods.F, qs_collocate_density.F,
	  qs_energy.F, qs_environment.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_ks_methods.F, qs_neighbor_lists.F: a
	  new implementation of KG, first round (Martin)

2012-08-31 13:27  pousa

	* [r12341] arch_lib/machine_architecture.F: Bug fix: Binding for
	  intel compiler

2012-08-29 16:23  vondele

	* [r12340] dm_ls_scf_methods.F: add flush

2012-08-28 11:53  mkrack

	* [r12338] extended_system_init.F: * Prevent division by zero
	  * One regtest reset due to numerics

2012-08-27 18:55  vondele

	* [r12337] qs_scf_post_gpw.F: fix more valgrind warnings

2012-08-27 18:20  vondele

	* [r12336] pint_methods.F: do not write to a character variable
	  being read

2012-08-27 16:24  vondele

	* [r12335] qs_scf_post_gpw.F: more uninit values

2012-08-27 15:31  vondele

	* [r12334] qs_scf_post_gpw.F: fix uninit values

2012-08-27 14:51  vondele

	* [r12333] dm_ls_scf_methods.F, iterate_matrix.F: fine tune TRS4
	  convergence criterium a bit

2012-08-27 08:01  pousa

	* [r12332] input_cp2k_resp.F, qs_resp.F: bugfix and adding new
	  keyword (dorothea)

2012-08-24 16:01  vondele

	* [r12331] cp_dbcsr_interface.F: export dbcsr_maxabs

2012-08-24 09:45  vondele

	* [r12330] input_cp2k_dft.F: clarify doc (Martin)

2012-08-23 13:54  vondele

	* [r12329] cp_para_types.F, ga_environment_types.F,
	  harris_energy_types.F, harris_env_types.F, harris_functional.F,
	  se_fock_matrix_coulomb_mpi.F, se_fock_matrix_ga.F,
	  se_fock_matrix_mpi.F, se_ga_tools.F: remove executable property
	  of files

2012-08-23 13:28  vondele

	* [r12328] harris_force.F, harris_functional.F, qs_ks_methods.F,
	  qs_linres_epr_nablavks.F, qs_vxc.F, xc_adiabatic_utils.F: cleanup
	  calling qs_vxc_create (Martin)

2012-08-21 13:44  pousa

	* [r12327] qs_resp.F: optimization of RESP print option (dorothea)

2012-08-21 11:35  pousa

	* [r12325] arch_lib/OBJECTDEFS, arch_lib/ma_config.F,
	  arch_lib/ma_errors.F, arch_lib/ma_process_mapping.F,
	  arch_lib/ma_topology.F, arch_lib/machine_architecture.F,
	  arch_lib/machine_architecture_types.F, cp_ma_interface.F,
	  f77_interface.F, input_cp2k.F, message_passing.F: Network
	  topology support and automatic MPI rank reordering strategies

2012-08-21 07:59  vondele

	* [r12323] cp_dbcsr_operations.F, cp_dbcsr_util.F, dm_ls_scf.F,
	  dm_ls_scf_methods.F, dm_ls_scf_types.F, input_cp2k_dft.F,
	  iterate_matrix.F: further TRS4 refinements (Florian Thoele)

2012-08-21 07:57  vondele

	* [r12322] lib/xyz_to_vab_optimised.F: prettify

2012-08-21 07:56  vondele

	* [r12321] qs_integrate_potential.F, qs_integrate_potential_low.F:
	  prettify

2012-08-20 14:12  vondele

	* [r12318] mp2_gpw.F, qs_integrate_potential.F: integrate_v_rspace
	  argument cleanup (Martin)

2012-08-20 14:06  vondele

	* [r12317] qs_rho_types.F: typo fixes (Martin)

2012-08-20 12:37  ibethune

	* [r12316] xyz_to_vab.f90, xyz_to_vab.template,
	  xyz_to_vab_nonunroll.template: ...and delete no longer needed
	  files.

2012-08-20 12:01  pousa

	* [r12315] qs_resp.F: speed up periodic RESP (dorothea)

2012-08-20 11:32  vondele

	* [r12314] qs_integrate_potential_low.F: fix serial build

2012-08-20 10:55  ibethune

	* [r12313] lib/OBJECTDEFS, lib/collocate_fast.F,
	  lib/integrate_fast.F, lib/integrate_fast_4.F, lib/lib_kinds.F,
	  lib/xyz_to_vab_optimised.F, qs_integrate_potential_low.F,
	  xyz_to_vab.f90, xyz_to_vab.template,
	  xyz_to_vab_nonunroll.template: Autotuning framework for collocate
	  and integrate kernels. Generates a library libgrid.a which can be
	  included in CP2K via the __HAS_LIBGRID macro. (Ruyman Reyes,
	  PRACE)

2012-08-17 08:54  mkrack

	* [r12312] input_cp2k_binary_restarts.F: Revert to the previous
	  open file flag

2012-08-16 19:47  mkrack

	* [r12311] input_cp2k_binary_restarts.F: Bug fix

2012-08-16 13:44  mkrack

	* [r12309] atoms_input.F, extended_system_init.F,
	  force_fields_all.F, input_cp2k_binary_restarts.F,
	  input_cp2k_restarts.F, md_vel_utils.F, thermostat_methods.F: *
	  Enable binary restart with core-shell potential from a
	  non-core-shell potential run and vice versa.
	  * A change of the ensemble is also possible at the same time.
	  * NOTE: The format of the binary restart file has changed and
	  thus all binary restart files generated with
	  earlier versions of the code cannot be read any longer.
	  * HINT: As a workaround a normal ASCII restart file has to be
	  written with the old CP2K version
	  (discard the keywords SPLIT_RESTART_FILE and
	  BINARY_RESTART_FILE_NAME from the input) and then it has to
	  be read by the new CP2K version with the keywords
	  SPLIT_RESTART_FILE and BINARY_RESTART_FILE_NAME activated
	  again to write a binary restart file in the new format.

2012-08-15 10:18  pousa

	* [r12307] atomic_charges.F, input_constants.F, input_cp2k_resp.F,
	  qs_collocate_density.F, qs_resp.F: implementation of periodic
	  RESP fitting (dorothea)

2012-08-14 09:01  vondele

	* [r12306] qs_collocate_density.F, task_list_methods.F: Do not
	  write to the do-loop variable (Vittorio)

2012-08-09 08:39  mkrack

	* [r12304] metadynamics.F: Bug fix for variable step interval
	  (metadynamics)
	  Improve numerical stability of the regtest inputs

2012-08-08 10:03  tlaino

	* [r12303] qs_resp.F: bug fix

2012-08-08 09:12  tlaino

	* [r12302] input_cp2k_mm.F: fix units

2012-08-07 09:27  mkrack

	* [r12298] cp_dbcsr_util.F: Use the internal CP2K (pseudo)random
	  number generator instead of the default one provided by the
	  actual compiler

2012-08-04 13:36  tlaino

	* [r12297] colvar_methods.F, colvar_types.F, input_cp2k_colvar.F:
	  add PBC to plane_point distance and fix the behavior for
	  lone_keyword
	  (if present is .true. - more logical)

2012-08-02 15:15  jhutter

	* [r12296] pw_grid_info.F: Test for FFT compatibility of all grid
	  levels (Noam Bernstein)

2012-07-31 12:48  jhutter

	* [r12295] atomic_kind_types.F, basis_set_types.F,
	  soft_basis_set.F, xas_methods.F: More refactoring, GAPW basis

2012-07-27 14:38  vondele

	* [r12294] iterate_matrix.F: use lanczos estimate for the norm
	  estimation in the sqrt iteration

2012-07-27 12:58  vondele

	* [r12293] cp_dbcsr_util.F: take care that we get the right result
	  for the unit matrix, and protect a bit against loss of
	  orthonormality

2012-07-27 08:04  vondele

	* [r12292] cp_dbcsr_operations.F, cp_dbcsr_util.F: small changes
	  for lanczos: comments, conservatively mp_min/mp_max results, use
	  dp real

2012-07-26 11:02  vondele

	* [r12291] OBJECTDEFS, cp_dbcsr_operations.F, cp_dbcsr_util.F: A
	  dbcsr based lanczos for extremal eigenvalues (Florian Thoele)

2012-07-26 08:57  vondele

	* [r12290] mp2.F: ADMM MP2

2012-07-25 19:15  vondele

	* [r12289] mp2.F: do not use HFX variables in MP2 if not needed.

2012-07-24 20:33  vondele

	* [r12288] hfx_types.F: refactoring basis_parameter create/release

2012-07-24 14:47  vondele

	* [r12287] dm_ls_scf_methods.F: prettify

2012-07-24 14:46  vondele

	* [r12286] message__nametype1__passing.template,
	  message_c_passing.f90, message_d_passing.f90,
	  message_i_passing.f90, message_l_passing.f90, message_passing.F,
	  message_r_passing.f90, message_z_passing.f90: added mp_gather_Xm

2012-07-23 08:37  vondele

	* [r12285] dm_ls_scf_methods.F: correction for the TRS4 algorithm
	  (Florian Thoele)

2012-07-22 05:50  vondele

	* [r12283] dm_ls_scf.F, dm_ls_scf_methods.F, dm_ls_scf_types.F,
	  input_cp2k_dft.F, iterate_matrix.F: stabile sqrt iter and
	  implement higher order variants

2012-07-22 04:36  vondele

	* [r12282] qs_rho0_methods.F: prettify

2012-07-19 09:36  jhutter

	* [r12281] qs_rho0_methods.F: Refactoring: remove unused variables

2012-07-18 16:05  jhutter

	* [r12280] external_potential_types.F, qs_harmonics_atom.F,
	  qs_interactions.F, qs_rho0_methods.F, qs_rho0_types.F:
	  Refactoring: remove 3 center terms

2012-07-18 12:42  jhutter

	* [r12279] qs_harmonics_atom.F: Remove loop

2012-07-18 11:40  jhutter

	* [r12278] paw_proj_set_types.F, qs_rho_atom_methods.F: More
	  refactoring

2012-07-18 09:05  jhutter

	* [r12277] qs_harmonics_atom.F, qs_rho_atom_methods.F: Some
	  refactoring

2012-07-17 13:44  vondele

	* [r12276] dm_ls_scf_methods.F: flush output

2012-07-17 10:21  vondele

	* [r12275] core_ppnl.F, dm_ls_scf.F, dm_ls_scf_methods.F,
	  dm_ls_scf_types.F, input_constants.F, input_cp2k_dft.F: Add TRS4
	  purification method (Florian Thoele).

2012-07-13 13:48  jhutter

	* [r12274] atom_kind_orbitals.F, qs_pdos.F, qs_scf_post_gpw.F: Add
	  XC functional option to atomic density routine.
	  This is used in the XRD interface, not in the initial guess.

2012-07-13 08:26  marci73

	* [r12273] qs_pdos.F: bug fix

2012-07-12 14:46  marci73

	* [r12272] qs_pdos.F: bug fix

2012-07-05 14:17  jhutter

	* [r12271] atom_kind_orbitals.F, qs_scf_post_gpw.F: Pretty

2012-07-05 14:15  jhutter

	* [r12270] atom_energy.F, atom_fit.F, atom_kind_orbitals.F,
	  atom_types.F, input_cp2k_dft.F, qs_scf_post_gpw.F: Output of
	  total density (including core) for XRD interface.

2012-07-05 06:36  marci73

	* [r12269] qs_pdos.F: bug fix

2012-07-05 06:35  marci73

	* [r12268] qs_scf_post_gpw.F: elf: shift

2012-06-29 11:14  mkrack

	* [r12266] qs_collocate_density.F, qs_pdos.F, qs_scf_post_gpw.F:
	  Prettify

2012-06-29 07:48  marci73

	* [r12265] input_cp2k_dft.F, qs_collocate_density.F,
	  qs_modify_pab_block.F, qs_pdos.F, qs_scf_post_gpw.F: elf

2012-06-27 12:39  marci73

	* [r12263] qmmm_image_charge.F, qmmm_main.F,
	  qs_collocate_density.F: image charge : change sign for external
	  potential (dorothea)

2012-06-27 06:33  mkrack

	* [r12262] qs_scf_post_gpw.F: Prettify

2012-06-26 15:06  marci73

	* [r12261] input_cp2k_dft.F, qs_scf_post_gpw.F: preparation for the
	  XRD interface

2012-06-24 08:52  mkrack

	* [r12260] md_vel_utils.F: Fix I/O recursion

2012-06-21 16:23  marci73

	* [r12258] qs_scf_post_gpw.F: omp: bug fix

2012-06-21 14:59  mkrack

	* [r12257] bfgs_optimizer.F: Add missing kind specifier

2012-06-21 12:21  mkrack

	* [r12256] qs_scf_post_gpw.F, qs_scf_post_se.F, stm_images.F:
	  Prettify

2012-06-19 14:41  marci73

	* [r12254] input_cp2k_dft.F, qs_scf_post_gpw.F: electron
	  localization function (ELF)

2012-06-18 08:05  marci73

	* [r12253] input_cp2k_dft.F, qs_scf_post_gpw.F, qs_scf_post_se.F,
	  stm_images.F: stm input section

2012-06-13 06:58  delben

	* [r12252] mp2.F, mp2_gpw.F: Typo corrected

2012-06-13 06:34  mkrack

	* [r12251] qs_pdos.F: Prettify

2012-06-10 22:02  marci73

	* [r12250] input_cp2k_dft.F, molecular_states.F, qs_pdos.F,
	  qs_scf_post_gpw.F: localized DOS

2012-06-10 14:18  marci73

	* [r12249] manybody_eam.F: bug fix

2012-06-10 14:18  marci73

	* [r12248] xc_tpss.F: debug PRINT deleted

2012-06-08 13:24  delben

	* [r12247] mp2_gpw.F: Reduce memory usage in second quarter
	  transformation MP2_GPW

2012-06-08 13:13  delben

	* [r12246] mp2_gpw.F: Reduce memory usage in second quarter
	  transformation MP2_GPW

2012-06-05 12:46  delben

	* [r12245] mp2.F, mp2_gpw.F: Diagonalization of the KS matrix
	  before the MP2 energy
	  calculation, open-shell MP2-GPW

2012-06-01 12:26  delben

	* [r12244] mp2_gpw.F: Improve estimation of memory usage in mp2_gpw
	  (Mauro Del Ben)

2012-05-31 15:01  vondele

	* [r12243] dbcsr_lib/dbcsr_dist_operations.F: more compiler bug
	  workarounds for zero-sized array constructors

2012-05-31 06:50  mkrack

	* [r12242] cg_optimizer.F: Fix memory leak

2012-05-30 15:26  vondele

	* [r12241] mp2_gpw.F: spell check

2012-05-30 14:39  mkrack

	* [r12240] mp2_gpw.F: prettify

2012-05-30 13:48  vondele

	* [r12239] mp2_gpw.F, pw_env_methods.F: Bug fix in calling
	  pw_env_create/rebuild leading to too much memory being used.

2012-05-30 12:21  delben

	* [r12237] mp2_gpw.F: improve comment

2012-05-30 12:06  vondele

	* [r12236] input_cp2k_mp2.F, mp2.F, mp2_gpw.F, mp2_setup.F,
	  mp2_types.F, qs_dispersion_pairpot.F: Introduce double hybrids.
	  Improved MP2 GPW for Coulomb only MP2 methods. Reduced memory
	  usage for the coefficient matrix. (Mauro)

2012-05-29 19:30  vondele

	* [r12235] dbcsr_lib/dbcsr_methods.F: workaround for a compiler bug
	  with zero-sized array constructors

2012-05-29 18:53  vondele

	* [r12234] bfgs_optimizer.F, qs_integrate_potential_low.F: prettify

2012-05-29 14:18  fschiff

	* [r12233] bfgs_optimizer.F: leak fix, remove debug write

2012-05-29 10:25  fschiff

	* [r12232] bfgs_optimizer.F, cg_optimizer.F, cp_lbfgs_geo.F,
	  fist_neighbor_list_types.F, gopt_f77_methods.F, gopt_f_methods.F,
	  gopt_f_types.F, input_constants.F, input_cp2k_motion.F: new BFGS
	  with model Hessian, improved convergence. Changed BFGS defaults
	  (trust radius, rfo optional) New cell optimizer TYPE
	  DIRECT_CELL_OPT, doing coordinates and cell at the same type

2012-05-28 14:08  ibethune

	* [r12231] qs_integrate_potential_low.F, xyz_to_vab.f90,
	  xyz_to_vab.template, xyz_to_vab_nonunroll.template: Auto-generate
	  optimised subroutines for common cases of xyz_to_vab(). >200%
	  speedup observed using HFX_BASIS for NH3 bulk system. (Ruyman
	  Reyes, PRACE)

2012-05-18 10:22  jhutter

	* [r12229] hartree_local_methods.F, qs_environment.F,
	  qs_environment_types.F, qs_p_env_methods.F: Refactoring of GAPW
	  1-center Hartree energy

2012-05-10 14:57  pousa

	* [r12221] input_cp2k_qmmm.F, qmmm_image_charge.F, qmmm_init.F,
	  qmmm_types.F: added restart option for image charges (Dorothea)

2012-05-10 06:57  vondele

	* [r12220] qs_dispersion_pairpot.F: add a few more D2 scaling
	  parameters

2012-05-03 07:24  vondele

	* [r12219] cp_fm_cholesky.F: reduce output for failed cholesky, as
	  this is happening 'regularly' in MD with the full_single_inverse
	  preconditioner and not a hard error.

2012-05-03 07:22  vondele

	* [r12218] pint_methods.F: prettify

2012-04-25 16:37  lwalewski

	* [r12217] input_cp2k_motion.F, pint_methods.F: PINT new feature:
	  quench velocities for all dof

2012-04-24 06:57  mkrack

	* [r12216] pint_methods.F: Prettify

2012-04-20 15:59  lwalewski

	* [r12215] input_cp2k_motion.F, pint_methods.F: PINT feature:
	  correlated Levy walk for bead pos init

2012-04-19 13:00  vondele

	* [r12214] mp2.F, mp2_gpw.F: improve memory estimate (Mauro and
	  Joost)

2012-04-18 19:21  vondele

	* [r12213] dbcsr_lib/dbcsr_index_operations.F, environment.F: more
	  cleanups (Andreas)

2012-04-18 10:51  vondele

	* [r12212] colloc_int_body.f90, cp_dbcsr_interface.F,
	  dbcsr_lib/dbcsr_methods.F, eip_silicon.F, fft_lib/fftw3_lib.F,
	  fft_lib/mltfftsg.F, gauss_colloc.F: Some clenaups (Andreas)

2012-04-17 07:57  uborstnik

	* [r12211] dbcsr_lib/dbcsr_mp_operations.F,
	  dbcsr_lib/dbcsr_mp_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_mp_operations_c.F,
	  dbcsr_lib/dbcsr_mp_operations_d.F,
	  dbcsr_lib/dbcsr_mp_operations_s.F,
	  dbcsr_lib/dbcsr_mp_operations_z.F: Bugfix: should not call MPI
	  operations in serial mode.

2012-04-16 16:20  vondele

	* [r12209] OBJECTDEFS, qs_integrate_potential.F,
	  qs_integrate_potential_low.F, qs_rho0_ggrid.F: some refactoring

2012-04-13 13:41  uborstnik

	* [r12208] dbcsr_lib/dbcsr_pq_types.F: Types that are used for
	  public derived types must also be public.

2012-04-12 07:52  vondele

	* [r12207] mp2_gpw.F: add a couple of intermediate timesets

2012-03-26 14:33  tlaino

	* [r12205] input_cp2k_qmmm.F, qmmm_force_mixing.F,
	  qs_linres_module.F: prettify

2012-03-26 14:29  tlaino

	* [r12204] qs_linres_module.F: bug fix

2012-03-26 09:02  tlaino

	* [r12203] OBJECTDEFS, cell_types.F, force_env_methods.F,
	  force_env_types.F, input_cp2k_qmmm.F, input_cp2k_restarts.F,
	  integrator.F, qmmm_force_mixing.F, qmmm_main.F, qmmm_types.F,
	  qmmm_util.F: Preliminary framework for adaptive QM/MM (Noam and
	  Teo) + 1 regtest

2012-03-26 07:25  vondele

	* [r12201] dbcsr_lib/dbcsr_mm_stack.F: Stack sorting for GPU,
	  improved 23x23 CUDA kernel (Neil and Peter)

2012-03-23 11:17  mkrack

	* [r12200] qs_scf_diagonalization.F: Prettify

2012-03-22 15:28  marci73

	* [r12199] qs_scf_diagonalization.F: fix in lanczos diag

2012-03-21 15:43  marci73

	* [r12198] qs_scf.F, qs_scf_diagonalization.F, qs_scf_types.F:
	  cholesky method inverse: bug fix

2012-03-21 15:36  mkrack

	* [r12197] OBJECTDEFS, _el_typename__list_types.template,
	  admm_methods.F, admm_types.F, ai_angmom.F, ai_coulomb_test.F,
	  ai_derivatives.F, ai_elec_field.F, ai_fermi_contact.F,
	  ai_geminals.F, ai_geminals_debug.F, ai_geminals_utils.F,
	  ai_kinetic.F, ai_moments.F, ai_onecenter.F, ai_oneelectron.F,
	  ai_os_rr.F, ai_overlap_ppl.F, ai_spin_orbit.F, ai_verfc.F,
	  arch_lib/ma_affinity.F, arch_lib/ma_config.F,
	  arch_lib/ma_dummy_c_bindings.F, arch_lib/ma_errors.F,
	  arch_lib/ma_kinds.F, arch_lib/machine_architecture.F,
	  arch_lib/machine_architecture_types.F,
	  arch_lib/machine_architecture_utils.F, atom_basis.F,
	  atom_electronic_structure.F, atom_energy.F, atom_fit.F,
	  atom_kind_orbitals.F, atom_operators.F, atom_optimization.F,
	  atom_output.F, atom_pseudo.F, atom_types.F, atom_utils.F,
	  atom_xc.F, atomic_charges.F, atomic_kind_list_types.F,
	  atomic_kind_types.F, atoms_input.F, atprop_types.F,
	  averages_types.F, barostat_types.F, barostat_utils.F,
	  basis_set_types.F, bessel_lib.F, beta_gamma_psi.F,
	  bfgs_optimizer.F, bibliography.F, bsse.F, c_mpi_calls.F,
	  cell_opt_types.F, cell_types.F, cg_optimizer.F, cg_test.F,
	  cg_utils.F, colloc_int_body.f90, colloc_int_kloop.f90,
	  colloc_int_kloop1.f90, colloc_int_kloop2.f90,
	  colloc_int_kloop3.f90, colloc_int_kloop4.f90,
	  colloc_int_kloop5.f90, colloc_int_kloop6.f90,
	  colloc_int_kloop7.f90, colloc_int_kloop8.f90, colvar_methods.F,
	  colvar_types.F, colvar_utils.F, constraint.F, constraint_3x3.F,
	  constraint_4x6.F, constraint_clv.F, constraint_fxd.F,
	  constraint_util.F, constraint_vsite.F, core_ae.F, core_ppl.F,
	  core_ppnl.F, cp2k.F, cp2k_debug.F, cp2k_info.F, cp2k_runs.F,
	  cp2k_shell.F, cp__el_name__pool_types.instantiation,
	  cp__el_name__pool_types.template,
	  cp_array__nametype1__utils.instantiation,
	  cp_array__nametype1__utils.template, cp_array_i_utils.F,
	  cp_array_logical_utils.F, cp_array_r_utils.F, cp_blacs_calls.F,
	  cp_blacs_env.F, cp_cfm_basic_linalg.F, cp_common_uses.h,
	  cp_control_types.F, cp_control_utils.F, cp_dbcsr_cholesky.F,
	  cp_dbcsr_diag.F, cp_dbcsr_interface.F, cp_dbcsr_operations.F,
	  cp_dbcsr_output.F, cp_dbcsr_types.F, cp_ddapc.F,
	  cp_ddapc_forces.F, cp_ddapc_methods.F, cp_ddapc_types.F,
	  cp_ddapc_util.F, cp_error_handling.F, cp_fm_basic_linalg.F,
	  cp_fm_cholesky.F, cp_fm_diag.F, cp_fm_pool_types.F,
	  cp_fm_struct.F, cp_fm_types.F, cp_iter_types.F, cp_lbfgs.F,
	  cp_lbfgs_geo.F, cp_lbfgs_optimizer__nametype1_.instantiation,
	  cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F, cp_linked_list_3d_r.F,
	  cp_linked_list__nametype1_.instantiation,
	  cp_linked_list__nametype1_.template, cp_linked_list_char.F,
	  cp_linked_list_fm.F, cp_linked_list_int.F,
	  cp_linked_list_logical.F, cp_linked_list_pw.F,
	  cp_linked_list_real.F, cp_linked_list_rs.F, cp_linked_list_val.F,
	  cp_linked_list_xc_deriv.F, cp_log_handling.F, cp_ma_interface.F,
	  cp_output_handling.F, cp_para_env.F, cp_para_types.F,
	  cp_parser_buffer_types.F, cp_parser_ilist_methods.F,
	  cp_parser_ilist_types.F, cp_parser_inpp_methods.F,
	  cp_parser_inpp_types.F, cp_parser_methods.F,
	  cp_parser_status_types.F, cp_parser_types.F, cp_result_methods.F,
	  cp_result_types.F, cp_subsys_types.F, cp_symmetry.F, cp_units.F,
	  cpot_types.F, csvr_system_dynamics.F, csvr_system_init.F,
	  csvr_system_mapping.F, csvr_system_types.F, csvr_system_utils.F,
	  cube_utils.F, cuda_memory.F, d3_poly.F, dbcsr_lib/OBJECTDEFS,
	  dbcsr_lib/array_types.F,
	  dbcsr_lib/btree__nametype1__k__nametype2__v.instantiation,
	  dbcsr_lib/dbcsr_block_access.F,
	  dbcsr_lib/dbcsr_block_access__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_block_access__nametype1_.template,
	  dbcsr_lib/dbcsr_block_access_c.F,
	  dbcsr_lib/dbcsr_block_access_d.F,
	  dbcsr_lib/dbcsr_block_access_s.F,
	  dbcsr_lib/dbcsr_block_access_z.F,
	  dbcsr_lib/dbcsr_block_buffers.F,
	  dbcsr_lib/dbcsr_block_buffers__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_block_operations.F,
	  dbcsr_lib/dbcsr_block_operations__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_c_mpi_calls.F, dbcsr_lib/dbcsr_config.F,
	  dbcsr_lib/dbcsr_cuda_device.F,
	  dbcsr_lib/dbcsr_cuda_memory__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_cuda_memory__nametype1_.template,
	  dbcsr_lib/dbcsr_cuda_memory_c.F, dbcsr_lib/dbcsr_cuda_memory_d.F,
	  dbcsr_lib/dbcsr_cuda_memory_i.F, dbcsr_lib/dbcsr_cuda_memory_l.F,
	  dbcsr_lib/dbcsr_cuda_memory_r.F, dbcsr_lib/dbcsr_cuda_memory_z.F,
	  dbcsr_lib/dbcsr_cuda_methods__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_cuda_operations__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_data_methods.F,
	  dbcsr_lib/dbcsr_data_methods__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_dist_operations.F,
	  dbcsr_lib/dbcsr_error_handling.F, dbcsr_lib/dbcsr_example_1.F,
	  dbcsr_lib/dbcsr_example_2.F, dbcsr_lib/dbcsr_example_3.F,
	  dbcsr_lib/dbcsr_index_operations.F,
	  dbcsr_lib/dbcsr_internal_operations.F,
	  dbcsr_lib/dbcsr_internal_operations__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_iterator_operations.F,
	  dbcsr_lib/dbcsr_iterator_operations__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_kinds.F, dbcsr_lib/dbcsr_message_passing.F,
	  dbcsr_lib/dbcsr_message_passing__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_message_passing__nametype1_.template,
	  dbcsr_lib/dbcsr_message_passing_c.F,
	  dbcsr_lib/dbcsr_message_passing_d.F,
	  dbcsr_lib/dbcsr_message_passing_i.F,
	  dbcsr_lib/dbcsr_message_passing_l.F,
	  dbcsr_lib/dbcsr_message_passing_r.F,
	  dbcsr_lib/dbcsr_message_passing_z.F, dbcsr_lib/dbcsr_methods.F,
	  dbcsr_lib/dbcsr_mm_stack.F,
	  dbcsr_lib/dbcsr_mm_stack__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_mp_operations.F,
	  dbcsr_lib/dbcsr_mp_operations__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_operations.F,
	  dbcsr_lib/dbcsr_operations__nametype1__.instantiation,
	  dbcsr_lib/dbcsr_operations__nametype1__.template,
	  dbcsr_lib/dbcsr_operations_c_.F, dbcsr_lib/dbcsr_operations_d_.F,
	  dbcsr_lib/dbcsr_operations_s_.F, dbcsr_lib/dbcsr_operations_z_.F,
	  dbcsr_lib/dbcsr_performance_driver.F,
	  dbcsr_lib/dbcsr_performance_multiply.F,
	  dbcsr_lib/dbcsr_pq_methods.F, dbcsr_lib/dbcsr_pq_types.F,
	  dbcsr_lib/dbcsr_ptr_util.F,
	  dbcsr_lib/dbcsr_ptr_util__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_ptr_util__nametype1_.template,
	  dbcsr_lib/dbcsr_ptr_util_c.F, dbcsr_lib/dbcsr_ptr_util_d.F,
	  dbcsr_lib/dbcsr_ptr_util_s.F, dbcsr_lib/dbcsr_ptr_util_z.F,
	  dbcsr_lib/dbcsr_test_add.F, dbcsr_lib/dbcsr_test_driver.F,
	  dbcsr_lib/dbcsr_test_methods.F, dbcsr_lib/dbcsr_test_multiply.F,
	  dbcsr_lib/dbcsr_toollib.F, dbcsr_lib/dbcsr_transformations.F,
	  dbcsr_lib/dbcsr_types.F, dbcsr_lib/dbcsr_util.F,
	  dbcsr_lib/dbcsr_work_operations__nametype1_.instantiation,
	  dbcsr_lib/min_heap.F, dbcsr_tests.F, dft_plus_u.F,
	  dg_rho0_types.F, dimer_methods.F, dimer_types.F,
	  distribution_methods.F, distribution_optimize.F, dkh_main.F,
	  dm_ls_scf.F, dm_ls_scf_methods.F, dm_ls_scf_qs.F,
	  dm_ls_scf_types.F, efield_utils.F, eip_environment.F,
	  eip_environment_types.F, eip_main.F, eip_silicon.F,
	  environment.F, ep_methods.F, ep_qs_methods.F, ep_types.F,
	  erf_fn.F, et_coupling.F, et_coupling_types.F,
	  ewald_environment_types.F, ewald_pw_types.F, ewalds.F,
	  ewalds_multipole.F, ewalds_multipole_debug.F,
	  ewalds_multipole_sr.f90, exclusion_types.F,
	  extended_system_dynamics.F, extended_system_init.F,
	  extended_system_mapping.F, extended_system_types.F,
	  external_potential_methods.F, f77_blas_extra.F,
	  f77_blas_generic.F, f77_blas_netlib.F, f77_blas_poison.F,
	  f77_int_low.F, f77_interface.F, farming_methods.F,
	  farming_types.F, fermi_utils.F, fft_lib/fft_kinds.F,
	  fft_lib/fft_lib.F, fft_lib/fftacml_lib.F, fft_lib/fftcu_lib.F,
	  fft_lib/fftessl_lib.F, fft_lib/fftmkl_lib.F,
	  fft_lib/fftsci_lib.F, fft_lib/fftsg_lib.F, fft_lib/fftw2_lib.F,
	  fft_lib/fftw3_lib.F, fft_lib/mltfftsg.F,
	  fft_lib/mltfftsg_tools.F, fft_tools.F, fist_environment.F,
	  fist_environment_types.F, fist_main.F,
	  fist_neighbor_list_control.F, fist_neighbor_list_types.F,
	  fist_neighbor_lists.F, fist_nonbond_env_types.F,
	  fist_nonbond_force.F, fist_pol_scf.F, force_env_methods.F,
	  force_env_types.F, force_fields.F, force_fields_all.F,
	  force_fields_ext.F, force_fields_util.F, fparser.F,
	  free_energy_methods.F, free_energy_types.F,
	  ga_environment_types.F, gauss_colloc.F, geo_opt.F,
	  gle_system_dynamics.F, gle_system_types.F, global_types.F,
	  gopt_f77_methods.h, gopt_f_types.F, gopt_param_types.F,
	  graphcon.F, harris_energy_types.F, harris_env_types.F,
	  harris_force_types.F, hartree_local_methods.F,
	  hartree_local_types.F, header.F, hfx_admm_utils.F,
	  hfx_communication.F, hfx_compression_core_methods.F,
	  hfx_compression_methods.F, hfx_contract_block.F,
	  hfx_contraction_methods.F, hfx_derivatives.F,
	  hfx_energy_potential.F, hfx_helpers.F, hfx_libint_interface.F,
	  hfx_libint_wrapper.F, hfx_libint_wrapper_types.F,
	  hfx_load_balance_methods.F, hfx_pair_list_methods.F,
	  hfx_ri_gemopt.F, hfx_ri_methods.F, hfx_screening_methods.F,
	  hfx_types.F, input_cp2k.F, input_cp2k_atom.F,
	  input_cp2k_atprop.F, input_cp2k_barostats.F,
	  input_cp2k_binary_restarts.F, input_cp2k_check.F,
	  input_cp2k_colvar.F, input_cp2k_constraints.F, input_cp2k_dft.F,
	  input_cp2k_distribution.F, input_cp2k_eip.F,
	  input_cp2k_force_eval.F, input_cp2k_free_energy.F,
	  input_cp2k_hfx.F, input_cp2k_mixed.F, input_cp2k_motion.F,
	  input_cp2k_mp2.F, input_cp2k_poisson.F, input_cp2k_qmmm.F,
	  input_cp2k_resp.F, input_cp2k_restarts.F, input_cp2k_rsgrid.F,
	  input_cp2k_subsys.F, input_cp2k_thermostats.F, input_cp2k_vib.F,
	  input_cp2k_xc.F, input_enumeration_types.F,
	  input_keyword_types.F, input_optimize_input.F, input_parsing.F,
	  input_section_types.F, integrator.F, integrator_utils.F,
	  iterate_matrix.F, k290.F, kahan_sum.F, kinds.F, lapack.F, lazy.F,
	  lebedev.F, lib/collocate_fast.F, lib/collocate_fast_1.F,
	  lib/collocate_fast_2.F, lib/collocate_fast_3.F,
	  lib/collocate_fast_4.F, lib/collocate_fast_5.F,
	  lib/collocate_fast_6.F, lib/fast.F, lib/grid_fast.F,
	  lib/integrate_fast.F, lib/integrate_fast_1.F,
	  lib/integrate_fast_2.F, lib/integrate_fast_3.F,
	  lib/integrate_fast_4.F, lib/integrate_fast_5.F,
	  lib/integrate_fast_6.F, lib/lib_kinds.F, library_tests.F,
	  linear_systems.F, machine.F, machine_absoft.F, machine_aix.F,
	  machine_cce.F, machine_dec.F, machine_g95.F, machine_gfortran.F,
	  machine_intel.F, machine_irix.F, machine_nag.F, machine_pgi.F,
	  machine_sun.F, machine_sx.F, machine_t3e.F, machine_xt3.F,
	  machine_xt5.F, manybody_potential.F, manybody_tersoff.F,
	  mathlib.F, mc_control.F, mc_coordinates.F, mc_ensembles.F,
	  mc_environment_types.F, mc_ge_moves.F, mc_misc.F,
	  mc_move_control.F, mc_moves.F, mc_run.F, mc_types.F,
	  md_conserved_quantities.F, md_ener_types.F, md_energies.F,
	  md_environment_types.F, md_run.F, md_vel_utils.F,
	  memory_utilities.F, message__nametype1__passing.instantiation,
	  message__nametype1__passing.template, message_c_passing.f90,
	  message_d_passing.f90, message_i_passing.f90,
	  message_l_passing.f90, message_passing.F, message_r_passing.f90,
	  message_z_passing.f90, metadynamics.F, metadynamics_types.F,
	  metadynamics_utils.F, mixed_energy_types.F,
	  mixed_environment_types.F, mm_collocate_potential.F,
	  mm_mapping_library.F, mode_selective.F,
	  mol_kind_new_list_types.F, mol_new_list_types.F, molden_utils.F,
	  molecular_states.F, molecule_kind_types.F, molecule_types_new.F,
	  molsym.F, moments_utils.F, motion_utils.F, mp2.F,
	  mp2_direct_method.F, mp2_gpw.F, mp2_setup.F, mp2_types.F,
	  mulliken.F, neb_io.F, neb_md_utils.F, neb_methods.F,
	  neb_opt_utils.F, neb_types.F, neb_utils.F, optimize_input.F,
	  orbital_pointers.F, orbital_transformation_matrices.F,
	  pair_potential_types.F, particle_list_types.F, particle_types.F,
	  paw_proj_set_types.F, physcon.F, pint_gle.F, pint_methods.F,
	  powell.F, preconditioner.F, preconditioner_types.F,
	  ps_wavelet_base.F, ps_wavelet_fft3d.F, ps_wavelet_kernel.F,
	  ps_wavelet_scaling_function.F, ps_wavelet_types.F,
	  ps_wavelet_util.F, pw_env_methods.F, pw_env_types.F,
	  pw_grid_types.F, pw_grids.F, pw_methods.F, pw_methods_cuda.F,
	  pw_poisson_methods.F, pw_pool_types.F, pw_spline_utils.F,
	  pw_types.F, qmmm_elpot.F, qmmm_ff_fist.F, qmmm_gaussian_data.F,
	  qmmm_gaussian_init.F, qmmm_gpw_energy.F, qmmm_gpw_forces.F,
	  qmmm_image_charge.F, qmmm_init.F, qmmm_links_methods.F,
	  qmmm_main.F, qmmm_per_elpot.F, qmmm_pw_grid.F, qmmm_se_energy.F,
	  qmmm_se_forces.F, qmmm_topology_util.F, qmmm_types.F,
	  qmmm_util.F, qs_block_davidson_types.F, qs_charges_types.F,
	  qs_collocate_density.F, qs_core_energies.F,
	  qs_core_hamiltonian.F, qs_density_mixing_types.F,
	  qs_dftb_matrices.F, qs_dftb_parameters.F, qs_dftb_types.F,
	  qs_dftb_utils.F, qs_diis_types.F, qs_dispersion_pairpot.F,
	  qs_efield_berry.F, qs_elec_field.F, qs_electric_field_gradient.F,
	  qs_energy.F, qs_energy_types.F, qs_environment.F,
	  qs_environment_methods.F, qs_environment_types.F, qs_epr_hyp.F,
	  qs_external_potential.F, qs_fermi_contact.F, qs_force.F,
	  qs_force_types.F, qs_geminals.F, qs_grid_atom.F,
	  qs_gspace_mixing.F, qs_harmonics_atom.F, qs_initial_guess.F,
	  qs_integrate_potential.F, qs_interactions.F, qs_kinetic.F,
	  qs_ks_apply_restraints.F, qs_ks_atom.F, qs_ks_methods.F,
	  qs_ks_qmmm_types.F, qs_ks_scp_methods.F, qs_ks_scp_types.F,
	  qs_ks_types.F, qs_linres_atom_current.F, qs_linres_current.F,
	  qs_linres_current_utils.F, qs_linres_epr_nablavks.F,
	  qs_linres_epr_ownutils.F, qs_linres_epr_utils.F,
	  qs_linres_issc_utils.F, qs_linres_methods.F, qs_linres_module.F,
	  qs_linres_nmr_epr_common_utils.F, qs_linres_nmr_shift.F,
	  qs_linres_nmr_utils.F, qs_linres_op.F, qs_linres_types.F,
	  qs_loc_control.F, qs_loc_methods.F, qs_loc_molecules.F,
	  qs_loc_types.F, qs_loc_utils.F, qs_localization_methods.F,
	  qs_main.F, qs_matrix_pools.F, qs_mo_methods.F, qs_mo_types.F,
	  qs_modify_pab_block.F, qs_moments.F, qs_neighbor_list_types.F,
	  qs_neighbor_lists.F, qs_oce_methods.F, qs_oce_types.F,
	  qs_operators_ao.F, qs_ot.F, qs_ot_eigensolver.F,
	  qs_ot_minimizer.F, qs_ot_scf.F, qs_ot_types.F, qs_outer_scf.F,
	  qs_overlap.F, qs_p_sparse_psi.F, qs_pdos.F,
	  qs_period_efield_types.F, qs_resp.F, qs_rho0_ggrid.F,
	  qs_rho0_methods.F, qs_rho_atom_types.F, qs_rho_methods.F,
	  qs_scf.F, qs_scf_block_davidson.F, qs_scf_diagonalization.F,
	  qs_scf_lanczos.F, qs_scf_post_gpw.F, qs_scf_post_se.F,
	  qs_scf_types.F, qs_spin_orbit.F, qs_util.F, qs_vxc_atom.F,
	  qs_wf_history_methods.F, reallocate_1.f90, reallocate_2.f90,
	  reallocate_3.f90, realspace_grid_cube.F, realspace_grid_types.F,
	  reference_manager.F, reftraj_types.F, reftraj_util.F,
	  rel_control_types.F, replica_types.F, restraint.F,
	  ri_environment_types.F, rmsd.F, rt_make_propagators.F,
	  rt_matrix_exp.F, rt_propagation.F, rt_propagation_methods.F,
	  rt_propagation_output.F, rt_propagation_types.F,
	  rt_propagation_utils.F, rt_propagator_init.F, rtp_admm_methods.F,
	  sap_kind_types.F, scf_control_types.F, scp_coeff_types.F,
	  scp_delta_fock_matrix.F, scp_density_methods.F, scp_dispersion.F,
	  scp_energy.F, scp_environment.F, scp_environment_methods.F,
	  scp_environment_types.F, scp_fock_matrix_integrals.F,
	  scp_force_types.F, scp_hartree_1center.F, scp_nddo_utils.F,
	  scp_restarts.F, scp_rspw_methods.F, scptb_core_interactions.F,
	  scptb_core_matrix.F, scptb_ks_matrix.F, scptb_parameters.F,
	  scptb_types.F, scptb_utils.F, se_core_core.F, se_core_matrix.F,
	  se_fock_matrix.F, se_fock_matrix_control.F,
	  se_fock_matrix_coulomb.F, se_fock_matrix_coulomb_ga.F,
	  se_fock_matrix_coulomb_mpi.F, se_fock_matrix_dbg.F,
	  se_fock_matrix_exchange.F, se_fock_matrix_ga.F,
	  se_fock_matrix_integrals.F, se_fock_matrix_mpi.F, se_ga_tools.F,
	  semi_empirical_expns3_methods.F, semi_empirical_expns3_types.F,
	  semi_empirical_int3_utils.F, semi_empirical_int_ana.F,
	  semi_empirical_int_arrays.F, semi_empirical_int_debug.F,
	  semi_empirical_int_gks.F, semi_empirical_int_num.F,
	  semi_empirical_int_utils.F, semi_empirical_integrals.F,
	  semi_empirical_mpole_methods.F, semi_empirical_mpole_types.F,
	  semi_empirical_par_utils.F, semi_empirical_parameters.F,
	  semi_empirical_store_int_types.F, semi_empirical_types.F,
	  semi_empirical_utils.F, shell_opt.F, shell_potential_types.F,
	  simpar_methods.F, simpar_types.F, soft_basis_set.F, sort_m.f90,
	  spherical_harmonics.F, splines_methods.F, splines_types.F,
	  spme.F, statistical_methods.F, stm_images.F, sto_ng.F,
	  string_table.F, string_utilities.F, structure_factors.F,
	  subcell_types.F, t_c_g0.F, t_sh_p_s_c.F, taper_types.F,
	  task_list_methods.F, task_list_types.F, termination.F,
	  thermal_region_types.F, thermal_region_utils.F,
	  thermostat_mapping.F, thermostat_methods.F, thermostat_types.F,
	  thermostat_utils.F, timings.F, timings_mp.F, topology.F,
	  topology_amber.F, topology_cif.F, topology_constraint_util.F,
	  topology_cp2k.F, topology_generate_util.F, topology_gromos.F,
	  topology_input.F, topology_multiple_unit_cell.F, topology_pdb.F,
	  topology_psf.F, topology_util.F, topology_xtl.F, topology_xyz.F,
	  vibrational_analysis.F, virial_methods.F, virial_types.F,
	  wannier_states.F, wannier_states_types.F, whittaker.F,
	  wiener_process.F, xas_control.F, xas_env_types.F, xas_methods.F,
	  xas_restart.F, xas_tp_scf.F, xc.F, xc_adiabatic_methods.F,
	  xc_adiabatic_utils.F, xc_atom.F, xc_b97.F, xc_cs1.F,
	  xc_derivative_desc.F, xc_derivatives.F, xc_exchange_gga.F,
	  xc_functionals_utilities.F, xc_hcth.F, xc_ke_gga.F, xc_lyp.F,
	  xc_lyp_adiabatic.F, xc_optx.F, xc_pade.F, xc_pbe.F,
	  xc_perdew_wang.F, xc_perdew_zunger.F, xc_rho_cflags_types.F,
	  xc_rho_set_types.F, xc_tfw.F, xc_thomas_fermi.F, xc_tpss.F,
	  xc_vwn.F, xc_xalpha.F, xc_xbecke88.F, xc_xbecke88_long_range.F,
	  xc_xbecke88_lr_adiabatic.F, xc_xbecke_roussel.F,
	  xc_xbr_pbe_lda_hole_t_c_lr.F, xc_xlda_hole_t_c_lr.F,
	  xc_xpbe_hole_t_c_lr.F, xc_xwpbe.F: Source cleaned from trailing
	  spaces, tabs, and special characters
	  OBJECT file lists sorted

2012-03-21 09:00  pousa

	* [r12196] dbcsr_lib/dbcsr_operations.F: Free GPU memory when
	  compiled with cuda but not using it on computation

2012-03-20 20:43  mkrack

	* [r12195] helium_common.F: Prettify

2012-03-20 14:39  lwalewski

	* [r12194] helium_common.F, helium_io.F, pint_methods.F: PINT Nose
	  thermostat bugfix reported by Florian Schiffmann

2012-03-19 08:50  mkrack

	* [r12193] f77_interface.F, ga_environment_types.F,
	  input_cp2k_dft.F, qs_energy.F, qs_environment.F,
	  qs_environment_types.F, se_fock_matrix_control.F,
	  se_fock_matrix_coulomb_ga.F, se_fock_matrix_coulomb_mpi.F,
	  se_fock_matrix_mpi.F, se_ga_tools.F: Prettify

2012-03-18 17:10  cjmundy

	* [r12192] OBJECTDEFS, cp_control_types.F, cp_control_utils.F,
	  f77_interface.F, force_env_methods.F, ga_environment_types.F,
	  input_cp2k_dft.F, qs_energy.F, qs_environment.F,
	  qs_environment_types.F, qs_ks_methods.F,
	  se_fock_matrix_control.F, se_fock_matrix_coulomb_ga.F,
	  se_fock_matrix_coulomb_mpi.F, se_fock_matrix_dbg.F,
	  se_fock_matrix_ga.F, se_fock_matrix_mpi.F, se_ga_tools.F:
	  enabling GA in the semiempirical code

2012-03-18 07:24  marci73

	* [r12191] qmmm_image_charge.F: memory leak fixed

2012-03-16 23:33  marci73

	* [r12190] qmmm_image_charge.F: some memory leaks solved

2012-03-16 15:13  marci73

	* [r12189] qmmm_main.F: bug fix

2012-03-16 13:47  marci73

	* [r12188] qmmm_types.F: bug fix

2012-03-16 11:29  marci73

	* [r12187] input_cp2k_qmmm.F: memory leak fixed

2012-03-16 08:22  mkrack

	* [r12186] dbcsr_lib/dbcsr_cuda_device.F, input_cp2k_qmmm.F,
	  qmmm_gpw_forces.F, qmmm_image_charge.F, qmmm_init.F, qmmm_main.F,
	  qmmm_types.F, qs_collocate_density.F, qs_environment.F,
	  qs_environment_types.F, qs_ks_methods.F, qs_main.F, qs_scf.F:
	  Prettifier does not support any multi-line character strings.
	  Fixed and prettify applied.

2012-03-16 07:58  mkrack

	* [r12185] input_cp2k_qmmm.F, qmmm_image_charge.F, qmmm_init.F,
	  qmmm_main.F: Fix line continuations (gfortran seems to accept
	  line continuation within a string without a second &, but g95
	  does not)

2012-03-15 15:17  marci73

	* [r12182] OBJECTDEFS, cp_units.F, input_constants.F,
	  input_cp2k_qmmm.F, pw_poisson_methods.F, qmmm_gpw_forces.F,
	  qmmm_init.F, qmmm_main.F, qmmm_types.F, qs_collocate_density.F,
	  qs_energy.F, qs_energy_types.F, qs_environment.F,
	  qs_environment_types.F, qs_force.F, qs_ks_methods.F,
	  qs_ks_qmmm_types.F, qs_main.F, qs_scf.F, xas_tp_scf.F: image
	  charge (dorothea)

2012-03-15 15:16  marci73

	* [r12181] qmmm_image_charge.F: image charge

2012-03-15 15:06  uborstnik

	* [r12180] dbcsr_lib/dbcsr_mm_stack.F: Stream syncs only when
	  needed.

2012-03-15 12:47  uborstnik

	* [r12178] dbcsr_lib/dbcsr_cuda_device.F,
	  dbcsr_lib/dbcsr_mm_stack.F: Adds CUDA stream synchronization and
	  enables it before stream-specific memory resizing.

2012-03-15 08:41  pousa

	* [r12176] dbcsr_lib/dbcsr_internal_operations.F: New size guess
	  for c_clocks (gpu side), reduce number of c_locks resizing

2012-03-11 20:46  vondele

	* [r12175] dbcsr_lib/dbcsr_util.F: fix 32bit overflow for large
	  matrices

2012-03-09 10:51  vondele

	* [r12174] machine_cce.F: update m_memory routine so that resident
	  and total memory can both be
	  measured depending on compile time flags.

2012-03-07 18:07  vondele

	* [r12173] dbcsr_tests.F: Fix checksums (Neil)

2012-03-07 14:48  pousa

	* [r12172] dbcsr_lib/dbcsr_operations.F: Parameter stack allocation
	  on host is done only once at dbcsr initialization (Andreas and
	  Christiane)

2012-03-07 09:47  vondele

	* [r12171] dbcsr_lib/dbcsr_test_methods.F: fix work matrix size
	  estimate for random matrix, in the parallel case

2012-03-06 21:34  pousa

	* [r12170] dbcsr_lib/dbcsr_config.F,
	  dbcsr_lib/dbcsr_internal_operations.F,
	  dbcsr_lib/dbcsr_pq_methods.F, dbcsr_lib/dbcsr_pq_types.F,
	  dbcsr_lib/dbcsr_ptr_util.F: Parameter stack allocation on host is
	  done only once at dbcsr initialization (Andreas and Christiane)

2012-03-06 13:24  jhutter

	* [r12169] scptb_types.F: Correct Intent attribute and write
	  routine.

2012-03-05 11:26  pousa

	* [r12167] arch_lib/ma_affinity.F: Fix warning on arch_lib for Cray
	  compiler

2012-03-02 16:05  vondele

	* [r12164] mp2.F, mp2_gpw.F: flush after initial IO

2012-03-02 15:10  vondele

	* [r12163] input_cp2k_mp2.F, mp2.F, mp2_gpw.F, mp2_setup.F,
	  mp2_types.F, qs_collocate_density.F: further improvements to
	  MP2_GPW (Mauro)

2012-03-01 15:01  vondele

	* [r12162] dbcsr_lib/dbcsr_internal_operations.F: swap irecv/isend

2012-02-29 14:10  vondele

	* [r12161] dbcsr_tests.F: some changes to allow for better
	  performance measurements (i.e. looping
	  will now lead to a profile that is fully multiplication
	  dominated)

2012-02-29 14:00  vondele

	* [r12160] dbcsr_lib/dbcsr_work_operations.F: prettify

2012-02-29 08:04  vondele

	* [r12159] dbcsr_lib/dbcsr_internal_operations.F: allow for an
	  async send also here

2012-02-28 14:05  pousa

	* [r12158] dbcsr_lib/dbcsr_mm_stack.F: Avoid uninitialised variable
	  for detailed timing

2012-02-28 11:23  pousa

	* [r12157] dbcsr_lib/dbcsr_work_operations.F: OpenMP issue with the
	  intel compiler

2012-02-28 10:02  mkrack

	* [r12156] extended_system_mapping.F, input_cp2k_motion.F,
	  input_cp2k_thermostats.F, integrator.F,
	  md_conserved_quantities.F, md_environment_types.F,
	  simpar_methods.F, thermostat_mapping.F, thermostat_methods.F,
	  thermostat_utils.F, velocity_verlet_control.F: prettify

2012-02-24 12:57  uborstnik

	* [r12154] dbcsr_lib/dbcsr_util.F: Bugfix: Out-of-bounds array
	  access.

2012-02-23 08:18  pousa

	* [r12152] dbcsr_lib/dbcsr_transformations.F: Less general block
	  copy for make_images

2012-02-19 05:40  cjmundy

	* [r12151] extended_system_init.F, md_conserved_quantities.F,
	  simpar_methods.F, velocity_verlet_control.F: Forgot these files.
	  Regtest passed. Examples to come

2012-02-18 17:50  cjmundy

	* [r12150] extended_system_init.F, extended_system_mapping.F,
	  input_constants.F, input_cp2k_motion.F, input_cp2k_thermostats.F,
	  integrator.F, md_conserved_quantities.F, md_ener_types.F,
	  md_environment_types.F, md_vel_utils.F, simpar_types.F,
	  thermostat_mapping.F, thermostat_methods.F, thermostat_types.F,
	  thermostat_utils.F: First shot at CAFES dynamics a la Joost. Not
	  yet general. Needs restart, and better integration with other
	  thermostatting methods. Now only works with NOSE in the GLOBAL
	  and MOLECULE option. The latter is much better for sampling.
	  Would like to add MASSIVE but the mapping is a mess. I have
	  reproduced many of the literature results with this (e.g. ions in
	  external potential, RDFs for concentrated. Again, at this point
	  it doesn't interfere and regtests passed. I would like to make it
	  more clean. Comments welcome

2012-02-17 08:41  uborstnik

	* [r12146] dbcsr_lib/dbcsr_work_operations.F: Fixes OpenMP typo.

2012-02-16 19:06  vondele

	* [r12145] task_list_methods.F: Fix an issue for large number of
	  tasks and threads

2012-02-16 07:25  mkrack

	* [r12144] atomic_charges.F, atomic_kind_types.F, mulliken.F,
	  qs_scf_post_se.F, scp_delta_fock_matrix.F, scp_environment.F,
	  scp_environment_types.F, scp_fock_matrix_integrals.F,
	  scp_nddo_utils.F, se_core_matrix.F, se_fock_matrix.F,
	  se_fock_matrix_coulomb.F, se_fock_matrix_exchange.F,
	  semi_empirical_parameters.F: prettify

2012-02-15 19:30  cjmundy

	* [r12141] OBJECTDEFS, atomic_charges.F, atomic_kind_types.F,
	  input_constants.F, mulliken.F, qs_neighbor_lists.F,
	  qs_scf_post_se.F, scp_delta_fock_matrix.F, scp_dispersion.F,
	  scp_environment.F, scp_environment_types.F,
	  scp_fock_matrix_integrals.F, scp_nddo_utils.F, se_core_matrix.F,
	  se_fock_matrix.F, se_fock_matrix_coulomb.F,
	  se_fock_matrix_exchange.F, semi_empirical_parameters.F: update of
	  scp and pnnl parameters, some regtests will change

2012-02-14 16:42  jhutter

	* [r12139] OBJECTDEFS, atomic_kind_types.F, cp_control_types.F,
	  cp_control_utils.F, header.F, input_constants.F,
	  input_cp2k_dft.F, mulliken.F, qs_collocate_density.F,
	  qs_core_hamiltonian.F, qs_dispersion_pairpot.F,
	  qs_dispersion_types.F, qs_energy.F, qs_environment.F,
	  qs_environment_methods.F, qs_initial_guess.F,
	  qs_integrate_potential.F, qs_ks_methods.F, qs_neighbor_lists.F,
	  qs_rho_methods.F, qs_scf.F, scptb_core_interactions.F,
	  scptb_core_matrix.F, scptb_ks_matrix.F, scptb_parameters.F,
	  scptb_types.F, scptb_utils.F: First implementation (not complete)
	  of the SCP-TB method

2012-02-14 16:37  vondele

	* [r12138] dbcsr_lib/dbcsr_config.F,
	  dbcsr_lib/dbcsr_transformations.F: use point-to-point
	  communication in make_images, and (thus) also subcommunicators by
	  default.

2012-02-14 16:36  vondele

	* [r12137] dbcsr_lib/dbcsr_dist_operations.F: a speedup for
	  image_calculator

2012-02-10 15:48  vondele

	* [r12136] qs_linres_nmr_utils.F, qs_loc_utils.F, xas_restart.F:
	  avoid triggering a record too long error message with the cray
	  compiler.
	  Our default_path_lenght just matches their default recl, which
	  results
	  in errors if we write all blanks.

2012-02-05 22:58  mkrack

	* [r12135] cp_units.F, input_cp2k_motion.F, md_vel_utils.F,
	  thermal_region_types.F, thermal_region_utils.F: Support for
	  cascade initialization

2012-02-03 10:13  vondele

	* [r12134] cp_common_uses.h: use the file name without the path in
	  error messages.... avoids long lines and corresponding errors

2012-02-01 19:44  mkrack

	* [r12133] cp_control_types.F, cp_control_utils.F,
	  input_cp2k_dft.F, qs_mo_types.F: Allow the specification of the
	  threshold value for RELAX_MULTIP

2012-02-01 12:24  jhutter

	* [r12132] qs_integrate_potential.F: Remove unused variables

2012-01-30 16:56  mkrack

	* [r12131] cp2k.F, cp2k_info.F, cp2k_runs.F, input_section_types.F,
	  qs_ot.F: Update for new website manual.cp2k.org

2012-01-26 14:41  mkrack

	* [r12121] arch_lib/machine_architecture.F, cp_fm_diag.F,
	  message_passing.F, qs_scf_methods.F: Prettify

2012-01-26 13:56  pousa

	* [r12120] arch_lib/ma_affinity.F, cp_ma_interface.F: Arch_lib bug
	  fix: libnuma support initialization crash. Missing error status.

2012-01-26 12:46  marci73

	* [r12119] message_passing.F: comm_split : variable key forgotten

2012-01-26 12:20  marci73

	* [r12118] cp_fm_diag.F: elpa: only nmo eigenvalues

2012-01-26 10:25  marci73

	* [r12117] cp_fm_diag.F, message_passing.F, qs_scf_methods.F:
	  interface for ELPA library

2012-01-26 08:29  pousa

	* [r12116] arch_lib/ma_affinity.F, arch_lib/machine_architecture.F:
	  Avoid use of hwloc_obj_snprintf to print core number. Fix bugs in
	  arch_lib/hwloc: print hostname for each MPI.

2012-01-24 13:26  jhutter

	* [r12115] qs_core_hamiltonian.F: =remove an unused array

2012-01-24 11:18  mkrack

	* [r12114] topology_cp2k.F: Ignore comment lines in the external
	  coord section file

2012-01-22 14:45  vondele

	* [r12113] pint_methods.F: avoid overly long lines

2012-01-22 13:58  vondele

	* [r12112] dm_ls_scf_qs.F: Fix a bug for the molecular blocking
	  case, introduced at rev 11207, related to the fact that
	  complete_redistribute does not touch blocks that exist in target
	  but not in source.

2012-01-20 10:03  mkrack

	* [r12111] extended_system_init.F, input_cp2k_binary_restarts.F,
	  input_cp2k_restarts.F: Enable to switch the ensemble also when
	  using a binary restart file.
	  NOTE: old binary restart files cannot be used with this new
	  program version

2012-01-20 08:18  mkrack

	* [r12110] arch_lib/ma_affinity.F, pint_methods.F: prettify

2012-01-19 11:12  lwalewski

	* [r12109] input_cp2k_motion.F, input_cp2k_subsys.F,
	  pint_methods.F: Centroid velocities initialization in PINT:
	  rescaling to the target temperature, unit support, I/O bugfix,
	  regtest reset (r222-251).

2012-01-04 13:38  pousa

	* [r12108] arch_lib/ma_affinity.F: Bug fix on group mapping,
	  correct the new ids. Add machine name information - printing
	  process and thread

2012-01-02 11:26  tlaino

	* [r12107] _el_typename__list_types.template, admm_methods.F,
	  admm_types.F, ai_angmom.F, ai_coulomb.F, ai_coulomb_test.F,
	  ai_derivatives.F, ai_elec_field.F, ai_eri_debug.F,
	  ai_fermi_contact.F, ai_geminals.F, ai_geminals_debug.F,
	  ai_geminals_utils.F, ai_kinetic.F, ai_moments.F, ai_onecenter.F,
	  ai_oneelectron.F, ai_os_rr.F, ai_overlap_new.F, ai_overlap_ppl.F,
	  ai_spin_orbit.F, ai_verfc.F, arch_lib/ma_affinity.F,
	  arch_lib/ma_config.F, arch_lib/ma_dummy_c_bindings.F,
	  arch_lib/ma_errors.F, arch_lib/ma_kinds.F,
	  arch_lib/machine_architecture.F,
	  arch_lib/machine_architecture_types.F,
	  arch_lib/machine_architecture_utils.F, atom.F, atom_basis.F,
	  atom_electronic_structure.F, atom_energy.F, atom_fit.F,
	  atom_kind_orbitals.F, atom_operators.F, atom_optimization.F,
	  atom_output.F, atom_pseudo.F, atom_types.F, atom_utils.F,
	  atom_xc.F, atomic_charges.F, atomic_kind_list_types.F,
	  atomic_kind_types.F, atoms_input.F, atprop_types.F,
	  averages_types.F, barostat_types.F, barostat_utils.F,
	  basis_set_types.F, bessel_lib.F, beta_gamma_psi.F,
	  bfgs_optimizer.F, bibliography.F, block_p_types.F, bsse.F,
	  c_mpi_calls.F, cell_opt.F, cell_opt_types.F, cell_opt_utils.F,
	  cell_types.F, cg_optimizer.F, cg_test.F, cg_utils.F,
	  colvar_methods.F, colvar_types.F, colvar_utils.F, constraint.F,
	  constraint_3x3.F, constraint_4x6.F, constraint_clv.F,
	  constraint_fxd.F, constraint_util.F, constraint_vsite.F,
	  core_ae.F, core_ppl.F, core_ppnl.F, cp2k.F, cp2k_debug.F,
	  cp2k_info.F, cp2k_runs.F, cp2k_shell.F,
	  cp__el_name__pool_types.template,
	  cp_array__nametype1__utils.template, cp_array_i_utils.F,
	  cp_array_logical_utils.F, cp_array_r_utils.F, cp_array_utils.F,
	  cp_blacs_calls.F, cp_blacs_env.F, cp_cfm_basic_linalg.F,
	  cp_cfm_diag.F, cp_cfm_types.F, cp_control_types.F,
	  cp_control_utils.F, cp_dbcsr_cholesky.F, cp_dbcsr_diag.F,
	  cp_dbcsr_interface.F, cp_dbcsr_methods.F, cp_dbcsr_operations.F,
	  cp_dbcsr_output.F, cp_dbcsr_types.F, cp_ddapc.F,
	  cp_ddapc_forces.F, cp_ddapc_methods.F, cp_ddapc_types.F,
	  cp_ddapc_util.F, cp_error_handling.F, cp_external_control.F,
	  cp_files.F, cp_fm_basic_linalg.F, cp_fm_cholesky.F, cp_fm_diag.F,
	  cp_fm_pool_types.F, cp_fm_struct.F, cp_fm_types.F, cp_fm_vect.F,
	  cp_iter_types.F, cp_lbfgs_geo.F,
	  cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F, cp_linked_list_3d_r.F,
	  cp_linked_list__nametype1_.template, cp_linked_list_char.F,
	  cp_linked_list_fm.F, cp_linked_list_int.F,
	  cp_linked_list_logical.F, cp_linked_list_pw.F,
	  cp_linked_list_real.F, cp_linked_list_rs.F, cp_linked_list_val.F,
	  cp_linked_list_xc_deriv.F, cp_log_handling.F, cp_ma_interface.F,
	  cp_output_handling.F, cp_para_env.F, cp_para_types.F,
	  cp_parser_buffer_types.F, cp_parser_ilist_methods.F,
	  cp_parser_ilist_types.F, cp_parser_inpp_methods.F,
	  cp_parser_inpp_types.F, cp_parser_methods.F,
	  cp_parser_status_types.F, cp_parser_types.F, cp_result_methods.F,
	  cp_result_types.F, cp_subsys_methods.F, cp_subsys_types.F,
	  cp_symmetry.F, cp_units.F, cpot_types.F, csvr_system_dynamics.F,
	  csvr_system_init.F, csvr_system_mapping.F, csvr_system_types.F,
	  csvr_system_utils.F, cube_utils.F, cuda_cublas.F, cuda_memory.F,
	  d3_poly.F, damping_dipole_types.F, dbcsr_lib/array_types.F,
	  dbcsr_lib/btree__nametype1__k__nametype2__v.template,
	  dbcsr_lib/btree_i8_k_cp2d_v.F, dbcsr_lib/btree_i8_k_dp2d_v.F,
	  dbcsr_lib/btree_i8_k_i4_v.F, dbcsr_lib/btree_i8_k_sp2d_v.F,
	  dbcsr_lib/btree_i8_k_zp2d_v.F, dbcsr_lib/dbcsr_blas_operations.F,
	  dbcsr_lib/dbcsr_block_access.F,
	  dbcsr_lib/dbcsr_block_access__nametype1_.template,
	  dbcsr_lib/dbcsr_block_access_c.F,
	  dbcsr_lib/dbcsr_block_access_d.F,
	  dbcsr_lib/dbcsr_block_access_s.F,
	  dbcsr_lib/dbcsr_block_access_z.F,
	  dbcsr_lib/dbcsr_block_buffers.F,
	  dbcsr_lib/dbcsr_block_buffers__nametype1_.template,
	  dbcsr_lib/dbcsr_block_buffers_c.F,
	  dbcsr_lib/dbcsr_block_buffers_d.F,
	  dbcsr_lib/dbcsr_block_buffers_s.F,
	  dbcsr_lib/dbcsr_block_buffers_z.F,
	  dbcsr_lib/dbcsr_block_operations.F,
	  dbcsr_lib/dbcsr_block_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_block_operations_c.F,
	  dbcsr_lib/dbcsr_block_operations_d.F,
	  dbcsr_lib/dbcsr_block_operations_s.F,
	  dbcsr_lib/dbcsr_block_operations_z.F,
	  dbcsr_lib/dbcsr_c_mpi_calls.F, dbcsr_lib/dbcsr_config.F,
	  dbcsr_lib/dbcsr_cuda_device.F, dbcsr_lib/dbcsr_cuda_memory.F,
	  dbcsr_lib/dbcsr_cuda_memory__nametype1_.template,
	  dbcsr_lib/dbcsr_cuda_memory_c.F, dbcsr_lib/dbcsr_cuda_memory_d.F,
	  dbcsr_lib/dbcsr_cuda_memory_i.F, dbcsr_lib/dbcsr_cuda_memory_l.F,
	  dbcsr_lib/dbcsr_cuda_memory_r.F, dbcsr_lib/dbcsr_cuda_memory_z.F,
	  dbcsr_lib/dbcsr_cuda_methods.F,
	  dbcsr_lib/dbcsr_cuda_methods__nametype1_.template,
	  dbcsr_lib/dbcsr_cuda_methods_c.F,
	  dbcsr_lib/dbcsr_cuda_methods_d.F,
	  dbcsr_lib/dbcsr_cuda_methods_i.F,
	  dbcsr_lib/dbcsr_cuda_methods_l.F,
	  dbcsr_lib/dbcsr_cuda_methods_r.F,
	  dbcsr_lib/dbcsr_cuda_methods_z.F,
	  dbcsr_lib/dbcsr_cuda_operations.F,
	  dbcsr_lib/dbcsr_cuda_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_cuda_operations_c.F,
	  dbcsr_lib/dbcsr_cuda_operations_d.F,
	  dbcsr_lib/dbcsr_cuda_operations_i.F,
	  dbcsr_lib/dbcsr_cuda_operations_l.F,
	  dbcsr_lib/dbcsr_cuda_operations_r.F,
	  dbcsr_lib/dbcsr_cuda_operations_z.F,
	  dbcsr_lib/dbcsr_cuda_types.F, dbcsr_lib/dbcsr_data_methods.F,
	  dbcsr_lib/dbcsr_data_methods__nametype1_.template,
	  dbcsr_lib/dbcsr_data_methods_c.F,
	  dbcsr_lib/dbcsr_data_methods_d.F,
	  dbcsr_lib/dbcsr_data_methods_s.F,
	  dbcsr_lib/dbcsr_data_methods_z.F,
	  dbcsr_lib/dbcsr_data_operations.F,
	  dbcsr_lib/dbcsr_dist_operations.F,
	  dbcsr_lib/dbcsr_error_handling.F, dbcsr_lib/dbcsr_example_1.F,
	  dbcsr_lib/dbcsr_example_2.F, dbcsr_lib/dbcsr_example_3.F,
	  dbcsr_lib/dbcsr_index_operations.F,
	  dbcsr_lib/dbcsr_internal_operations.F, dbcsr_lib/dbcsr_io.F,
	  dbcsr_lib/dbcsr_iterator_operations.F,
	  dbcsr_lib/dbcsr_iterator_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_iterator_operations_c.F,
	  dbcsr_lib/dbcsr_iterator_operations_d.F,
	  dbcsr_lib/dbcsr_iterator_operations_s.F,
	  dbcsr_lib/dbcsr_iterator_operations_z.F, dbcsr_lib/dbcsr_kinds.F,
	  dbcsr_lib/dbcsr_machine.F, dbcsr_lib/dbcsr_message_passing.F,
	  dbcsr_lib/dbcsr_message_passing__nametype1_.template,
	  dbcsr_lib/dbcsr_message_passing_c.F,
	  dbcsr_lib/dbcsr_message_passing_d.F,
	  dbcsr_lib/dbcsr_message_passing_i.F,
	  dbcsr_lib/dbcsr_message_passing_l.F,
	  dbcsr_lib/dbcsr_message_passing_r.F,
	  dbcsr_lib/dbcsr_message_passing_z.F, dbcsr_lib/dbcsr_methods.F,
	  dbcsr_lib/dbcsr_mm_stack.F,
	  dbcsr_lib/dbcsr_mm_stack__nametype1_.template,
	  dbcsr_lib/dbcsr_mm_stack_c.F, dbcsr_lib/dbcsr_mm_stack_d.F,
	  dbcsr_lib/dbcsr_mm_stack_s.F, dbcsr_lib/dbcsr_mm_stack_z.F,
	  dbcsr_lib/dbcsr_mp_operations.F,
	  dbcsr_lib/dbcsr_mp_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_mp_operations_c.F,
	  dbcsr_lib/dbcsr_mp_operations_d.F,
	  dbcsr_lib/dbcsr_mp_operations_s.F,
	  dbcsr_lib/dbcsr_mp_operations_z.F, dbcsr_lib/dbcsr_operations.F,
	  dbcsr_lib/dbcsr_operations__nametype1__.template,
	  dbcsr_lib/dbcsr_operations_c_.F, dbcsr_lib/dbcsr_operations_d_.F,
	  dbcsr_lib/dbcsr_operations_s_.F, dbcsr_lib/dbcsr_operations_z_.F,
	  dbcsr_lib/dbcsr_performance_driver.F,
	  dbcsr_lib/dbcsr_performance_multiply.F,
	  dbcsr_lib/dbcsr_plasma_interface.F, dbcsr_lib/dbcsr_pq_methods.F,
	  dbcsr_lib/dbcsr_pq_types.F, dbcsr_lib/dbcsr_ptr_util.F,
	  dbcsr_lib/dbcsr_ptr_util__nametype1_.template,
	  dbcsr_lib/dbcsr_ptr_util_c.F, dbcsr_lib/dbcsr_ptr_util_d.F,
	  dbcsr_lib/dbcsr_ptr_util_s.F, dbcsr_lib/dbcsr_ptr_util_z.F,
	  dbcsr_lib/dbcsr_test_add.F, dbcsr_lib/dbcsr_test_driver.F,
	  dbcsr_lib/dbcsr_test_methods.F, dbcsr_lib/dbcsr_test_multiply.F,
	  dbcsr_lib/dbcsr_toollib.F, dbcsr_lib/dbcsr_transformations.F,
	  dbcsr_lib/dbcsr_types.F, dbcsr_lib/dbcsr_util.F,
	  dbcsr_lib/dbcsr_work_operations.F,
	  dbcsr_lib/dbcsr_work_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_work_operations_c.F,
	  dbcsr_lib/dbcsr_work_operations_d.F,
	  dbcsr_lib/dbcsr_work_operations_s.F,
	  dbcsr_lib/dbcsr_work_operations_z.F,
	  dbcsr_lib/dummy_c_bindings.F, dbcsr_lib/min_heap.F,
	  dbcsr_tests.F, dft_plus_u.F, dg_rho0_types.F, dg_types.F, dgs.F,
	  dimer_methods.F, dimer_types.F, dimer_utils.F,
	  distribution_1d_types.F, distribution_2d_types.F,
	  distribution_methods.F, distribution_optimize.F, dkh_main.F,
	  dm_ls_scf.F, dm_ls_scf_methods.F, dm_ls_scf_qs.F,
	  dm_ls_scf_types.F, efield_utils.F, eigenvalueproblems.F,
	  eip_environment.F, eip_environment_types.F, eip_main.F,
	  eip_silicon.F, environment.F, ep_methods.F, ep_qs_methods.F,
	  ep_qs_types.F, ep_types.F, erf_fn.F, et_coupling.F,
	  et_coupling_types.F, ewald_environment_types.F,
	  ewald_pw_methods.F, ewald_pw_types.F, ewald_spline_util.F,
	  ewalds.F, ewalds_multipole.F, ewalds_multipole_debug.F,
	  ewalds_multipole_debug.h, exclusion_types.F,
	  extended_system_dynamics.F, extended_system_init.F,
	  extended_system_mapping.F, extended_system_types.F,
	  external_potential_methods.F, external_potential_types.F,
	  f77_blas.F, f77_int_low.F, f77_interface.F, farming_methods.F,
	  farming_types.F, fermi_utils.F, fft_lib/fft_kinds.F,
	  fft_lib/fft_lib.F, fft_lib/fft_plan.F, fft_lib/fftacml_lib.F,
	  fft_lib/fftcu_lib.F, fft_lib/fftessl_lib.F, fft_lib/fftmkl_lib.F,
	  fft_lib/fftsci_lib.F, fft_lib/fftsg_lib.F, fft_lib/fftw2_lib.F,
	  fft_lib/fftw3_lib.F, fft_lib/mltfftsg.F,
	  fft_lib/mltfftsg_tools.F, fft_tools.F, fist_energy_types.F,
	  fist_environment.F, fist_environment_types.F, fist_force.F,
	  fist_intra_force.F, fist_main.F, fist_neighbor_list_control.F,
	  fist_neighbor_list_types.F, fist_neighbor_lists.F,
	  fist_nonbond_env_types.F, fist_nonbond_force.F, fist_pol_scf.F,
	  force_env_methods.F, force_env_types.F, force_env_utils.F,
	  force_field_types.F, force_fields.F, force_fields_all.F,
	  force_fields_ext.F, force_fields_input.F, force_fields_util.F,
	  fp_methods.F, fp_types.F, free_energy_methods.F,
	  free_energy_types.F, gamma.F, gauss_colloc.F,
	  gaussian_gridlevels.F, geo_opt.F, gle_system_dynamics.F,
	  gle_system_types.F, global_types.F, gopt_f77_methods.F,
	  gopt_f77_methods.h, gopt_f_methods.F, gopt_f_types.F,
	  gopt_param_types.F, graphcon.F, harris_energy_types.F,
	  harris_env_types.F, harris_force.F, harris_force_types.F,
	  harris_functional.F, hartree_local_methods.F,
	  hartree_local_types.F, header.F, helium_common.F,
	  helium_interactions.F, helium_io.F, helium_methods.F,
	  helium_sampling.F, helium_types.F, hfx_admm_utils.F,
	  hfx_communication.F, hfx_compression_core_methods.F,
	  hfx_compression_methods.F, hfx_contract_block.F,
	  hfx_contraction_methods.F, hfx_derivatives.F,
	  hfx_energy_potential.F, hfx_helpers.F, hfx_libint_interface.F,
	  hfx_libint_wrapper.F, hfx_libint_wrapper_types.F,
	  hfx_load_balance_methods.F, hfx_pair_list_methods.F,
	  hfx_ri_gemopt.F, hfx_ri_methods.F, hfx_screening_methods.F,
	  hfx_types.F, input_constants.F, input_cp2k.F, input_cp2k_atom.F,
	  input_cp2k_atprop.F, input_cp2k_barostats.F,
	  input_cp2k_binary_restarts.F, input_cp2k_check.F,
	  input_cp2k_colvar.F, input_cp2k_constraints.F, input_cp2k_dft.F,
	  input_cp2k_distribution.F, input_cp2k_eip.F,
	  input_cp2k_force_eval.F, input_cp2k_free_energy.F,
	  input_cp2k_hfx.F, input_cp2k_mixed.F, input_cp2k_mm.F,
	  input_cp2k_motion.F, input_cp2k_mp2.F, input_cp2k_poisson.F,
	  input_cp2k_qmmm.F, input_cp2k_resp.F, input_cp2k_restarts.F,
	  input_cp2k_rsgrid.F, input_cp2k_subsys.F,
	  input_cp2k_thermostats.F, input_cp2k_vib.F, input_cp2k_xc.F,
	  input_enumeration_types.F, input_keyword_types.F,
	  input_optimize_input.F, input_parsing.F, input_section_types.F,
	  input_val_types.F, integrator.F, integrator_utils.F,
	  iterate_matrix.F, k290.F, kahan_sum.F, kinds.F, lapack.F, lazy.F,
	  lebedev.F, lgrid_types.F, lib/lib_kinds.F, library_tests.F,
	  linear_systems.F, machine.F, machine_absoft.F, machine_aix.F,
	  machine_cce.F, machine_dec.F, machine_g95.F, machine_gfortran.F,
	  machine_intel.F, machine_irix.F, machine_nag.F, machine_pgi.F,
	  machine_sun.F, machine_sx.F, machine_t3e.F, machine_xt3.F,
	  machine_xt5.F, manybody_eam.F, manybody_potential.F,
	  manybody_tersoff.F, mathconstants.F, mathlib.F, mc_control.F,
	  mc_coordinates.F, mc_ensembles.F, mc_environment_types.F,
	  mc_ge_moves.F, mc_misc.F, mc_move_control.F, mc_moves.F,
	  mc_run.F, mc_types.F, md_conserved_quantities.F, md_ener_types.F,
	  md_energies.F, md_environment_types.F, md_run.F, md_util.F,
	  md_vel_utils.F, memory_utilities.F, message_passing.F,
	  metadynamics.F, metadynamics_types.F, metadynamics_utils.F,
	  mixed_energy_types.F, mixed_environment.F,
	  mixed_environment_types.F, mixed_environment_utils.F,
	  mixed_main.F, mm_collocate_potential.F, mm_mapping_library.F,
	  mod.header, mode_selective.F, mol_force.F,
	  mol_kind_new_list_types.F, mol_new_list_types.F, molden_utils.F,
	  molecular_states.F, molecule_kind_types.F, molecule_types_new.F,
	  molsym.F, moments_utils.F, motion_utils.F, mp2.F,
	  mp2_direct_method.F, mp2_gpw.F, mp2_setup.F, mp2_types.F,
	  mt_util.F, mulliken.F, multipole_types.F, neb_io.F,
	  neb_md_utils.F, neb_methods.F, neb_opt_utils.F, neb_types.F,
	  neb_utils.F, optimize_input.F, orbital_pointers.F,
	  orbital_symbols.F, orbital_transformation_matrices.F,
	  pair_potential.F, pair_potential_coulomb.F,
	  pair_potential_types.F, pair_potential_util.F,
	  parallel_rng_types.F, particle_list_types.F, particle_types.F,
	  paw_proj_set_types.F, periodic_table.F, physcon.F, pint_gle.F,
	  pint_io.F, pint_methods.F, pint_normalmode.F, pint_public.F,
	  pint_staging.F, pint_transformations.F, pint_types.F, pme.F,
	  pme_tools.F, population_analyses.F, powell.F, preconditioner.F,
	  preconditioner_types.F, ps_wavelet_base.F, ps_wavelet_fft3d.F,
	  ps_wavelet_kernel.F, ps_wavelet_scaling_function.F,
	  ps_wavelet_types.F, ps_wavelet_util.F, pw_env_methods.F,
	  pw_env_types.F, pw_grid_info.F, pw_grid_types.F, pw_grids.F,
	  pw_methods.F, pw_methods_cuda.F, pw_poisson_methods.F,
	  pw_poisson_types.F, pw_pool_types.F, pw_spline_utils.F,
	  pw_types.F, qmmm_elpot.F, qmmm_ff_fist.F, qmmm_gaussian_data.F,
	  qmmm_gaussian_init.F, qmmm_gaussian_input.F,
	  qmmm_gaussian_types.F, qmmm_gpw_energy.F, qmmm_gpw_forces.F,
	  qmmm_init.F, qmmm_links_methods.F, qmmm_main.F, qmmm_per_elpot.F,
	  qmmm_pw_grid.F, qmmm_se_energy.F, qmmm_se_forces.F,
	  qmmm_topology_util.F, qmmm_types.F, qmmm_util.F,
	  qs_block_davidson_types.F, qs_charges_types.F,
	  qs_collocate_density.F, qs_conductivity.F, qs_core_energies.F,
	  qs_core_hamiltonian.F, qs_density_mixing_types.F,
	  qs_dftb_coulomb.F, qs_dftb_dispersion.F, qs_dftb_matrices.F,
	  qs_dftb_parameters.F, qs_dftb_types.F, qs_dftb_utils.F,
	  qs_diis.F, qs_diis_types.F, qs_dispersion_pairpot.F,
	  qs_dispersion_types.F, qs_elec_field.F,
	  qs_electric_field_gradient.F, qs_energy.F, qs_energy_types.F,
	  qs_environment.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_epr_hyp.F, qs_external_potential.F,
	  qs_fermi_contact.F, qs_force.F, qs_force_types.F,
	  qs_gapw_densities.F, qs_geminals.F, qs_grid_atom.F,
	  qs_gspace_mixing.F, qs_harmonics_atom.F, qs_initial_guess.F,
	  qs_integrate_potential.F, qs_interactions.F, qs_kinetic.F,
	  qs_kpp1_env_methods.F, qs_kpp1_env_types.F,
	  qs_ks_apply_restraints.F, qs_ks_atom.F, qs_ks_methods.F,
	  qs_ks_qmmm_methods.F, qs_ks_qmmm_types.F, qs_ks_scp_methods.F,
	  qs_ks_scp_types.F, qs_ks_types.F, qs_linres_atom_current.F,
	  qs_linres_current.F, qs_linres_current_utils.F,
	  qs_linres_epr_nablavks.F, qs_linres_epr_ownutils.F,
	  qs_linres_epr_utils.F, qs_linres_issc_utils.F,
	  qs_linres_methods.F, qs_linres_module.F,
	  qs_linres_nmr_epr_common_utils.F, qs_linres_nmr_shift.F,
	  qs_linres_nmr_utils.F, qs_linres_op.F, qs_linres_types.F,
	  qs_loc_control.F, qs_loc_methods.F, qs_loc_molecules.F,
	  qs_loc_types.F, qs_loc_utils.F, qs_local_rho_types.F,
	  qs_localization_methods.F, qs_main.F, qs_matrix_pools.F,
	  qs_mo_methods.F, qs_mo_types.F, qs_modify_pab_block.F,
	  qs_moments.F, qs_neighbor_list_types.F, qs_neighbor_lists.F,
	  qs_oce_methods.F, qs_oce_types.F, qs_operators_ao.F, qs_ot.F,
	  qs_ot_eigensolver.F, qs_ot_minimizer.F, qs_ot_scf.F,
	  qs_ot_types.F, qs_outer_scf.F, qs_overlap.F, qs_p_env_methods.F,
	  qs_p_env_types.F, qs_p_sparse_psi.F, qs_pdos.F, qs_resp.F,
	  qs_rho0_ggrid.F, qs_rho0_methods.F, qs_rho0_types.F,
	  qs_rho_atom_methods.F, qs_rho_atom_types.F, qs_rho_methods.F,
	  qs_rho_types.F, qs_scf.F, qs_scf_block_davidson.F,
	  qs_scf_diagonalization.F, qs_scf_lanczos.F, qs_scf_methods.F,
	  qs_scf_post_gpw.F, qs_scf_post_se.F, qs_scf_types.F,
	  qs_spin_orbit.F, qs_tddfpt_eigensolver.F, qs_tddfpt_module.F,
	  qs_tddfpt_types.F, qs_tddfpt_utils.F, qs_util.F, qs_vxc.F,
	  qs_vxc_atom.F, qs_wf_history_methods.F, qs_wf_history_types.F,
	  realspace_grid_cube.F, realspace_grid_types.F,
	  reference_manager.F, reftraj_types.F, reftraj_util.F,
	  rel_control_types.F, replica_methods.F, replica_types.F,
	  restraint.F, ri_environment_types.F, rmsd.F,
	  rt_make_propagators.F, rt_matrix_exp.F, rt_propagation.F,
	  rt_propagation_methods.F, rt_propagation_output.F,
	  rt_propagation_types.F, rt_propagation_utils.F,
	  rt_propagator_init.F, rtp_admm_methods.F, s_square_methods.F,
	  sap_kind_types.F, scf_control_types.F, scp_coeff_types.F,
	  scp_density_methods.F, scp_diis_utils.F, scp_dispersion.F,
	  scp_energy.F, scp_energy_types.F, scp_environment.F,
	  scp_environment_methods.F, scp_environment_types.F,
	  scp_force_types.F, scp_hartree_1center.F, scp_nddo_utils.F,
	  scp_restarts.F, scp_rho_methods.F, scp_rho_types.F,
	  scp_rspw_methods.F, scp_rspw_types.F, se_core_core.F,
	  se_core_matrix.F, se_fock_matrix.F, se_fock_matrix_coulomb.F,
	  se_fock_matrix_dbg.F, se_fock_matrix_exchange.F,
	  se_fock_matrix_integrals.F, semi_empirical_expns3_methods.F,
	  semi_empirical_expns3_types.F, semi_empirical_int3_utils.F,
	  semi_empirical_int_ana.F, semi_empirical_int_arrays.F,
	  semi_empirical_int_debug.F, semi_empirical_int_debug.h,
	  semi_empirical_int_gks.F, semi_empirical_int_num.F,
	  semi_empirical_int_utils.F, semi_empirical_integrals.F,
	  semi_empirical_mpole_methods.F, semi_empirical_mpole_types.F,
	  semi_empirical_par_utils.F, semi_empirical_parameters.F,
	  semi_empirical_store_int_types.F, semi_empirical_types.F,
	  semi_empirical_utils.F, shell_opt.F, shell_potential_types.F,
	  simpar_methods.F, simpar_types.F, soft_basis_set.F,
	  spherical_harmonics.F, splines_methods.F, splines_types.F,
	  spme.F, statistical_methods.F, stm_images.F, sto_ng.F,
	  string_table.F, string_utilities.F, structure_factor_types.F,
	  structure_factors.F, subcell_types.F, tamc_run.F, taper_types.F,
	  task_list_methods.F, task_list_types.F, termination.F,
	  thermal_region_types.F, thermal_region_utils.F,
	  thermostat_mapping.F, thermostat_methods.F, thermostat_types.F,
	  thermostat_utils.F, timings.F, timings_mp.F, timings_mp.h,
	  topology.F, topology_amber.F, topology_cif.F,
	  topology_connectivity_util.F, topology_constraint_util.F,
	  topology_coordinate_util.F, topology_cp2k.F,
	  topology_generate_util.F, topology_gromos.F, topology_input.F,
	  topology_multiple_unit_cell.F, topology_pdb.F, topology_psf.F,
	  topology_types.F, topology_util.F, topology_xtl.F,
	  topology_xyz.F, util.F, velocity_verlet_control.F,
	  vibrational_analysis.F, virial_methods.F, virial_types.F,
	  wannier_states.F, wannier_states_types.F, whittaker.F,
	  wiener_process.F, xas_control.F, xas_env_types.F, xas_methods.F,
	  xas_restart.F, xas_tp_scf.F, xc.F, xc_adiabatic_methods.F,
	  xc_adiabatic_utils.F, xc_atom.F, xc_b97.F, xc_cs1.F,
	  xc_derivative_desc.F, xc_derivative_set_types.F,
	  xc_derivative_types.F, xc_derivatives.F, xc_exchange_gga.F,
	  xc_functionals_utilities.F, xc_hcth.F, xc_ke_gga.F, xc_lyp.F,
	  xc_lyp_adiabatic.F, xc_optx.F, xc_pade.F, xc_pbe.F,
	  xc_perdew86.F, xc_perdew_wang.F, xc_perdew_zunger.F,
	  xc_pot_saop.F, xc_rho_cflags_types.F, xc_rho_set_types.F,
	  xc_tfw.F, xc_thomas_fermi.F, xc_tpss.F, xc_vwn.F, xc_xalpha.F,
	  xc_xbecke88.F, xc_xbecke88_long_range.F,
	  xc_xbecke88_lr_adiabatic.F, xc_xbecke_roussel.F,
	  xc_xbr_pbe_lda_hole_t_c_lr.F, xc_xlda_hole_t_c_lr.F,
	  xc_xpbe_hole_t_c_lr.F, xc_xwpbe.F, xray_diffraction.F: update
	  2012

2011-12-20 11:32  ibethune

	* [r12105] task_list_methods.F: More efficient threading in
	  distribute_matrix + avoid extra copy of
	  local data

2011-12-19 08:10  mkrack

	* [r12104] qs_scf_methods.F: Prettify

2011-12-16 13:42  jhutter

	* [r12103] distribution_2d_types.F, distribution_methods.F:
	  Reformatting output

2011-12-16 11:58  jhutter

	* [r12102] topology_generate_util.F: Restrict topology info output
	  to cases with at least one instance

2011-12-15 08:22  pousa

	* [r12101] arch_lib/ma_affinity.F, cp_ma_interface.F: Avoid
	  traversing the Hwloc tree to get shared caches

2011-12-14 12:22  mkrack

	* [r12095] cp2k_shell.F: Bug fix

2011-12-14 10:07  marci73

	* [r12094] cp_fm_diag.F, qs_scf_methods.F: use the scalapack
	  eigensolver pdsyevr, when available,
	  i.e. with the new version of the package: Scalapack2.0

2011-12-13 10:54  mkrack

	* [r12091] cp2k_info.F, cp2k_runs.F, cp2k_shell.F, environment.F,
	  input_cp2k_restarts.F: * Update makefile to use SVN instead of
	  the CVS information
	  * The SVN source code revision number is now used instead of the
	  last CVS entry information
	  * The revision number is printed in the headers of the output and
	  restart files as reference
	  * Manual updated correspondingly
	  * Target mrproper added to the Makefile for a complete cleaning

2011-12-10 17:32  mkrack

	* [r12088] force_fields_util.F, input_cp2k_colvar.F,
	  input_cp2k_dft.F, input_cp2k_force_eval.F, input_cp2k_mixed.F,
	  input_cp2k_mm.F, pair_potential_types.F: Optionally, allow to
	  define valid CP2K units for VARIABLES

2011-12-09 16:14  marci73

	* [r12086] input_cp2k_xc.F, qs_dispersion_pairpot.F: dftd output to
	  file

2011-12-08 15:02  uborstnik

	* [r12084] arch_lib/machine_architecture_types.F: Bugfix: fixes
	  attribute to work for OpenMP.

2011-12-07 15:58  uborstnik

	* [r12083] dbcsr_lib/dbcsr_internal_operations.F: Bugfix: CUDA is
	  not always used.

2011-12-07 15:47  uborstnik

	* [r12081] dbcsr_lib/dbcsr_config.F, dbcsr_lib/dbcsr_cuda_device.F,
	  dbcsr_lib/dbcsr_cuda_operations.F,
	  dbcsr_lib/dbcsr_cuda_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_cuda_operations_c.F,
	  dbcsr_lib/dbcsr_cuda_operations_d.F,
	  dbcsr_lib/dbcsr_cuda_operations_i.F,
	  dbcsr_lib/dbcsr_cuda_operations_l.F,
	  dbcsr_lib/dbcsr_cuda_operations_r.F,
	  dbcsr_lib/dbcsr_cuda_operations_z.F,
	  dbcsr_lib/dbcsr_internal_operations.F, dbcsr_lib/dbcsr_io.F,
	  dbcsr_lib/dbcsr_mm_stack.F, dbcsr_lib/dbcsr_operations.F,
	  dbcsr_lib/dbcsr_pq_methods.F, dbcsr_lib/dbcsr_pq_types.F: Adds
	  CUDA streams and other improvements.
	  
	  Improves GPU load estimator.
	  Adds support for CUDA streams.
	  Better distinction between accelerator use and thread
	  worksharing.
	  Stack queues now have a queue for each defined size.
	  Two module-level options to control printing.
	  Updates timing to be more relevant.

2011-12-06 07:19  tlaino

	* [r12079] cp2k_info.F: Automatic minor version update to 2.3.44
	  (r12079)

2011-12-05 04:18  vondele

	* [r12076] cp2k_info.F: Automatic minor version update to 2.3.43

2011-12-04 04:18  vondele

	* [r12073] cp2k_info.F: Automatic minor version update to 2.3.42

2011-12-03 14:28  marcella

	* [r12071] qs_environment.F, qs_mo_types.F: odd number of electrons
	  + smearing does not need to be spin polarized

2011-12-03 04:18  vondele

	* [r12068] cp2k_info.F: Automatic minor version update to 2.3.41

2011-12-02 11:57  urban

	* [r12067] arch_lib/ma_affinity.F, arch_lib/ma_config.F,
	  arch_lib/machine_architecture.F,
	  arch_lib/machine_architecture_types.F,
	  arch_lib/machine_architecture_utils.F, cp_ma_interface.F,
	  f77_interface.F, input_cp2k.F: Machine arch: network card
	  affinity (Christiane)

2011-12-02 04:18  vondele

	* [r12064] cp2k_info.F: Automatic minor version update to 2.3.40

2011-12-01 04:18  vondele

	* [r12061] cp2k_info.F: Automatic minor version update to 2.3.39

2011-11-30 09:45  jgh

	* [r12060] atom_operators.F: Replace intrinsic ERFC by cp2k
	  internal

2011-11-30 09:29  urban

	* [r12059] cp_dbcsr_interface.F, dbcsr_lib/OBJECTDEFS,
	  dbcsr_lib/dbcsr_config.F, dbcsr_lib/dbcsr_data_methods.F,
	  dbcsr_lib/dbcsr_error_handling.F,
	  dbcsr_lib/dbcsr_internal_operations.F,
	  dbcsr_lib/dbcsr_internal_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_internal_operations_c.F,
	  dbcsr_lib/dbcsr_internal_operations_d.F,
	  dbcsr_lib/dbcsr_internal_operations_s.F,
	  dbcsr_lib/dbcsr_internal_operations_z.F, dbcsr_lib/dbcsr_io.F,
	  dbcsr_lib/dbcsr_message_passing.F, dbcsr_lib/dbcsr_mm_stack.F,
	  dbcsr_lib/dbcsr_mm_stack__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_mm_stack__nametype1_.template,
	  dbcsr_lib/dbcsr_mm_stack_c.F, dbcsr_lib/dbcsr_mm_stack_d.F,
	  dbcsr_lib/dbcsr_mm_stack_s.F, dbcsr_lib/dbcsr_mm_stack_z.F,
	  dbcsr_lib/dbcsr_operations.F, dbcsr_lib/dbcsr_pq_methods.F,
	  dbcsr_lib/dbcsr_pq_types.F, dbcsr_lib/dbcsr_util.F, input_cp2k.F:
	  DBCSR: Use CUDA with OpenMP. Some cleanups.

2011-11-30 04:18  vondele

	* [r12056] cp2k_info.F: Automatic minor version update to 2.3.38

2011-11-29 04:18  vondele

	* [r12052] cp2k_info.F: Automatic minor version update to 2.3.37

2011-11-28 10:03  jgh

	* [r12050] ai_onecenter.F, atom_fit.F: Atom code Slater basis: some
	  bug fixes and 10 new regtests

2011-11-28 04:18  vondele

	* [r12047] cp2k_info.F: Automatic minor version update to 2.3.36

2011-11-27 04:18  vondele

	* [r12044] cp2k_info.F: Automatic minor version update to 2.3.35

2011-11-26 04:18  vondele

	* [r12041] cp2k_info.F: Automatic minor version update to 2.3.34

2011-11-25 08:46  tlaino

	* [r12040] topology_constraint_util.F: bug fix

2011-11-25 04:18  vondele

	* [r12037] cp2k_info.F: Automatic minor version update to 2.3.33

2011-11-24 16:34  jgh

	* [r12036] ai_onecenter.F, atom_fit.F, atom_kind_orbitals.F,
	  atom_operators.F, atom_output.F, atom_types.F, input_cp2k_atom.F:
	  Atom code using Slater basis functions (testing pending)

2011-11-24 04:18  vondele

	* [r12033] cp2k_info.F: Automatic minor version update to 2.3.32

2011-11-23 15:44  urban

	* [r12032] message_passing.F: Bugfix: string length mismatch.

2011-11-23 13:49  urban

	* [r12030] arch_lib/OBJECTDEFS, arch_lib/ma_affinity.F,
	  arch_lib/ma_c_mpi_calls.F, arch_lib/ma_machine.F,
	  arch_lib/ma_message_passing.F,
	  arch_lib/ma_message_passing__nametype1_.instantiation,
	  arch_lib/ma_message_passing__nametype1_.template,
	  arch_lib/ma_message_passing_c.F, arch_lib/ma_message_passing_d.F,
	  arch_lib/ma_message_passing_i.F, arch_lib/ma_message_passing_l.F,
	  arch_lib/ma_message_passing_r.F, arch_lib/ma_message_passing_z.F,
	  arch_lib/machine_architecture.F, message_passing.F: Removes
	  redundant ma_machine* and ma_message_passing*.

2011-11-23 12:51  urban

	* [r12029] arch_lib/OBJECTDEFS, arch_lib/ma_affinity.F,
	  arch_lib/ma_config.F, arch_lib/ma_dummy_c_bindings.F,
	  arch_lib/ma_errors.F, arch_lib/ma_kinds.F,
	  arch_lib/ma_message_passing.F, arch_lib/machine_architecture.F,
	  arch_lib/machine_architecture_types.F,
	  arch_lib/machine_architecture_utils.F, cp2k_runs.F,
	  cp_ma_interface.F, dbcsr_lib/dbcsr_operations.F, environment.F,
	  f77_interface.F, input_cp2k.F, mp2_gpw.F: Machine architecture
	  updates (CPR).

2011-11-23 10:40  vondele

	* [r12028] rt_propagation.F: fix memory leak (Martin)

2011-11-23 04:20  vondele

	* [r12024] cp2k_info.F: Automatic minor version update to 2.3.31

2011-11-22 17:28  hforbert

	* [r12023] helium_methods.F: Bugfix (should fix a uninitialized
	  variable access reported by Joost)

2011-11-22 16:23  vondele

	* [r12022] cp_control_types.F, cp_control_utils.F,
	  input_cp2k_dft.F, qs_core_hamiltonian.F, qs_moments.F,
	  rt_propagation.F: add delta pulse to RTP (Martin Haeufel)

2011-11-22 04:18  vondele

	* [r12019] cp2k_info.F: Automatic minor version update to 2.3.30

2011-11-21 20:34  urban

	* [r12018] tamc_run.F: Prevents use of uninitialized variable
	  (UB/Alin Marin Elena).

2011-11-21 15:26  vondele

	* [r12016] cp_fm_cholesky.F, helium_common.F, helium_io.F,
	  helium_methods.F, input_cp2k_restarts.F,
	  qs_block_davidson_types.F, qs_integrate_potential.F,
	  qs_scf_block_davidson.F, qs_scf_diagonalization.F: prettify

2011-11-21 15:22  vondele

	* [r12015] qs_collocate_density.F, qs_integrate_potential.F: fix
	  distribution of atoms (Urban)

2011-11-21 12:32  urban

	* [r12014] dbcsr_lib/dbcsr_io.F: Bugfix.

2011-11-21 12:20  urban

	* [r12013] dbcsr_lib/dbcsr_operations.F: Removes unnecessary and
	  undefined variables in assertion.

2011-11-21 04:18  vondele

	* [r12009] cp2k_info.F: Automatic minor version update to 2.3.29

2011-11-20 04:18  vondele

	* [r12006] cp2k_info.F: Automatic minor version update to 2.3.28

2011-11-19 04:18  vondele

	* [r12003] cp2k_info.F: Automatic minor version update to 2.3.27

2011-11-18 21:42  ibethune

	* [r12002] dbcsr_lib/dbcsr_index_operations.F: Bugfix uninitialised
	  variable

2011-11-18 18:35  vondele

	* [r12001] machine_cce.F: needed for a CCE compiled binary

2011-11-18 14:52  urban

	* [r12000] dbcsr_lib/OBJECTDEFS,
	  dbcsr_lib/dbcsr_performance_driver.F,
	  dbcsr_lib/dbcsr_performance_multiply.F,
	  dbcsr_lib/dbcsr_test_methods.F, dbcsr_lib/dbcsr_test_multiply.F:
	  Adds DBCSR tester and standalone testing and performance
	  programs.

2011-11-18 04:18  vondele

	* [r11997] cp2k_info.F: Automatic minor version update to 2.3.26

2011-11-17 16:13  marcella

	* [r11995] cp_fm_basic_linalg.F, cp_fm_cholesky.F,
	  input_cp2k_dft.F, preconditioner.F, qs_block_davidson_types.F,
	  qs_scf.F, qs_scf_block_davidson.F, qs_scf_diagonalization.F:
	  improvements in davidson diagonalization

2011-11-17 04:18  vondele

	* [r11992] cp2k_info.F: Automatic minor version update to 2.3.25

2011-11-16 04:18  vondele

	* [r11988] cp2k_info.F: Automatic minor version update to 2.3.24

2011-11-15 16:18  hforbert

	* [r11987] helium_common.F: fix small mistake in latest pimd commit

2011-11-15 15:19  urban

	* [r11986] OBJECTDEFS, cluster_buffers.F, cluster_methods.F,
	  cluster_types.F, cp_dbcsr_interface.F, cp_dbcsr_methods.F,
	  cp_dbcsr_types.F, cp_dbcsr_xlat.F, distribution_methods.F,
	  environment.F, input_cp2k_distribution.F: Removes
	  behind-the-scenes clustering and its distribution.

2011-11-15 13:48  hforbert

	* [r11985] helium_common.F, helium_io.F, helium_methods.F,
	  helium_sampling.F, helium_types.F, input_cp2k_motion.F,
	  input_cp2k_restarts.F, pint_methods.F: some cleaning up of the
	  helium density code, one regtest added

2011-11-15 04:18  vondele

	* [r11982] cp2k_info.F: Automatic minor version update to 2.3.23

2011-11-14 20:38  vondele

	* [r11981] mp2.F, mp2_gpw.F: pass energy up

2011-11-14 20:02  vondele

	* [r11980] input_cp2k_mp2.F, mp2_gpw.F, mp2_setup.F, mp2_types.F:
	  improve somewhat the output handling

2011-11-14 20:00  vondele

	* [r11979] message_passing.F: make prettify happy

2011-11-14 14:16  vondele

	* [r11978] OBJECTDEFS, input_constants.F, input_cp2k_mp2.F, mp2.F,
	  mp2_direct_method.F, mp2_gpw.F, mp2_setup.F, mp2_types.F: MP2
	  based on GPW (Mauro and Joost)

2011-11-14 13:37  vondele

	* [r11976] message__nametype1__passing.template,
	  message_c_passing.f90, message_d_passing.f90,
	  message_i_passing.f90, message_l_passing.f90,
	  message_r_passing.f90, message_z_passing.f90: fix comment

2011-11-14 13:33  vondele

	* [r11975] helium_common.F, helium_io.F, helium_methods.F,
	  helium_sampling.F, input_cp2k_motion.F, input_cp2k_restarts.F,
	  pint_io.F, pint_methods.F, pint_public.F: prettify

2011-11-14 04:18  vondele

	* [r11971] cp2k_info.F: Automatic minor version update to 2.3.22

2011-11-13 04:18  vondele

	* [r11968] cp2k_info.F: Automatic minor version update to 2.3.21

2011-11-12 04:18  vondele

	* [r11965] cp2k_info.F: Automatic minor version update to 2.3.20

2011-11-11 21:13  ibethune

	* [r11964] message_passing.F: Error message bugfix.

2011-11-11 21:13  ibethune

	* [r11963] dbcsr_lib/dbcsr_transformations.F,
	  dbcsr_lib/dbcsr_work_operations.F: Special case finalize for
	  make_images (first part)

2011-11-11 11:36  hforbert

	* [r11962] input_cp2k_motion.F: changed default of new section

2011-11-11 04:18  vondele

	* [r11959] cp2k_info.F: Automatic minor version update to 2.3.19

2011-11-10 15:59  hforbert

	* [r11958] helium_common.F, helium_io.F, helium_methods.F,
	  helium_sampling.F, helium_types.F, input_cp2k.F,
	  input_cp2k_check.F, input_cp2k_motion.F, input_cp2k_restarts.F,
	  input_cp2k_subsys.F, pint_io.F, pint_methods.F, pint_public.F,
	  pint_types.F: Added (helium) density calculations and various
	  small bugfixes.

2011-11-10 04:18  vondele

	* [r11955] cp2k_info.F: Automatic minor version update to 2.3.18

2011-11-09 21:46  marcella

	* [r11954] qmmm_gpw_forces.F: bug fix

2011-11-09 04:18  vondele

	* [r11951] cp2k_info.F: Automatic minor version update to 2.3.17

2011-11-08 04:18  vondele

	* [r11948] cp2k_info.F: Automatic minor version update to 2.3.16

2011-11-07 04:18  vondele

	* [r11945] cp2k_info.F: Automatic minor version update to 2.3.15

2011-11-06 19:42  vondele

	* [r11944] dbcsr_lib/dbcsr_transformations.F: silence debug output

2011-11-06 17:44  vondele

	* [r11943] qs_environment.F, qs_integrate_potential.F,
	  qs_interactions.F, qs_neighbor_lists.F, task_list_methods.F: some
	  preparatory cleanups/generalizations

2011-11-06 04:18  vondele

	* [r11940] cp2k_info.F: Automatic minor version update to 2.3.14

2011-11-05 04:18  vondele

	* [r11937] cp2k_info.F: Automatic minor version update to 2.3.13

2011-11-04 04:17  vondele

	* [r11934] cp2k_info.F: Automatic minor version update to 2.3.12

2011-11-03 04:18  vondele

	* [r11931] cp2k_info.F: Automatic minor version update to 2.3.11

2011-11-02 18:18  vondele

	* [r11930] qs_collocate_density.F: remove a bit of write only
	  variables

2011-11-02 15:36  urban

	* [r11929] dbcsr_lib/dbcsr_methods.F: Improves DBCSR thread
	  distribution (CPR & UB).

2011-11-02 15:33  urban

	* [r11928] cluster_buffers.F, cp_dbcsr_interface.F,
	  cp_dbcsr_operations.F, cp_dbcsr_xlat.F, dbcsr_lib/OBJECTDEFS,
	  dbcsr_lib/dbcsr_blas_operations.F,
	  dbcsr_lib/dbcsr_block_access.F,
	  dbcsr_lib/dbcsr_data_operations.F,
	  dbcsr_lib/dbcsr_dist_operations.F,
	  dbcsr_lib/dbcsr_index_operations.F,
	  dbcsr_lib/dbcsr_iterator_operations.F, dbcsr_lib/dbcsr_methods.F,
	  dbcsr_lib/dbcsr_mp_operations.F, dbcsr_lib/dbcsr_operations.F,
	  dbcsr_lib/dbcsr_toollib.F, dbcsr_lib/dbcsr_transformations.F,
	  dbcsr_lib/dbcsr_util.F, dbcsr_lib/dbcsr_work_operations.F: Moves
	  non-DBCSR-specific routines from util to toollib. Removes
	  debugging
	  defines.

2011-11-02 15:10  vondele

	* [r11927] qs_linres_current.F: prettify

2011-11-02 14:51  vondele

	* [r11926] cp_control_utils.F, input_cp2k_dft.F, qs_environment.F:
	  default skip_load_balance_distributed to true for runs using more
	  than 1024 MPI tasks

2011-11-02 04:18  vondele

	* [r11923] cp2k_info.F: Automatic minor version update to 2.3.10

2011-11-01 04:17  vondele

	* [r11920] cp2k_info.F: Automatic minor version update to 2.3.9

2011-10-31 15:48  ibethune

	* [r11919] qs_collocate_density.F: Tree-based OpenMP reduction for
	  rs_grid (Kevin Stratford, PRACE)

2011-10-31 13:28  ibethune

	* [r11918] qs_linres_current.F: Fix memory leak

2011-10-31 11:50  ibethune

	* [r11917] lgrid_types.F, pw_env_methods.F, pw_env_types.F,
	  qs_collocate_density.F, qs_integrate_potential.F,
	  qs_linres_current.F, qs_rho0_ggrid.F, realspace_grid_types.F,
	  scp_density_methods.F, task_list_methods.F: More rs_grid
	  refactoring - grids now stored in pw_env. Small speedup by
	  avoiding frequent alloc/dealloc of grids

2011-10-31 04:17  vondele

	* [r11914] cp2k_info.F: Automatic minor version update to 2.3.8

2011-10-30 04:17  vondele

	* [r11911] cp2k_info.F: Automatic minor version update to 2.3.7

2011-10-29 03:17  vondele

	* [r11908] cp2k_info.F: Automatic minor version update to 2.3.6

2011-10-28 03:18  vondele

	* [r11905] cp2k_info.F: Automatic minor version update to 2.3.5

2011-10-27 03:17  vondele

	* [r11902] cp2k_info.F: Automatic minor version update to 2.3.4

2011-10-26 14:53  vondele

	* [r11901] lgrid_types.F: remove debug code

2011-10-26 09:46  ibethune

	* [r11900] lgrid_types.F, pw_env_methods.F, pw_env_types.F,
	  qs_collocate_density.F, realspace_grid_types.F: Cache lgrids in
	  pw_env_type, avoids huge memory access cost in calculate_rho_elec
	  (~15x faster on 24 threads)

2011-10-26 03:18  vondele

	* [r11897] cp2k_info.F: Automatic minor version update to 2.3.3

2011-10-25 09:59  vondele

	* [r11896] OBJECTDEFS, hfx_energy_potential.F,
	  hfx_load_balance_methods.F, hfx_pair_list_methods.F,
	  input_constants.F, input_cp2k_mp2.F, input_cp2k_xc.F,
	  iterate_matrix.F, mp2.F, mp2_direct_method.F, mp2_setup.F,
	  mp2_types.F, pw_env_methods.F, qs_collocate_density.F,
	  qs_energy.F, qs_energy_types.F, qs_environment.F,
	  qs_environment_types.F, qs_scf.F, t_sh_p_s_c.F: Direct canonical
	  MP2 energies (Mauro Del Ben)

2011-10-25 03:18  vondele

	* [r11893] cp2k_info.F: Automatic minor version update to 2.3.2

2011-10-24 11:00  vondele

	* [r11892] message__nametype1__passing.template,
	  message_c_passing.f90, message_d_passing.f90,
	  message_i_passing.f90, message_l_passing.f90, message_passing.F,
	  message_r_passing.f90, message_z_passing.f90: mp_sum higher rank
	  arrays

2011-10-24 03:17  vondele

	* [r11889] cp2k_info.F: Automatic minor version update to 2.3.1

2011-10-23 14:35  vondele

	* [r11887] input_cp2k_dft.F: Change default REL_CUTOFF from 30Ry to
	  40Ry. Resets >500 regtests

2011-10-23 13:41  vondele

	* [r11886] cp2k.F: test

2011-10-23 13:04  vondele

	* [r11883] cp2k_info.F: trunk now becomes 2.3.0 / 2.2.X branched

2011-10-23 03:17  vondele

	* [r11878] cp2k_info.F: Automatic minor version update to 2.2.382

2011-10-22 10:54  tlaino

	* [r11877] tamc_run.F: remove intent from pointer

2011-10-22 08:23  tlaino

	* [r11876] tamc_run.F, task_list_methods.F: tiny fix + prettify

2011-10-22 03:18  vondele

	* [r11874] cp2k_info.F: Automatic minor version update to 2.2.381

2011-10-21 15:23  ibethune

	* [r11873] dbcsr_lib/dbcsr_dist_operations.F,
	  dbcsr_lib/dbcsr_example_1.F, dbcsr_lib/dbcsr_example_2.F,
	  dbcsr_lib/dbcsr_example_3.F, dbcsr_lib/dbcsr_methods.F,
	  fft_tools.F: Fix for gfortran with Intel-compiled MPI - do not
	  pass array constructors as arguments to MPI (PRACE)

2011-10-21 03:17  vondele

	* [r11871] cp2k_info.F: Automatic minor version update to 2.2.380

2011-10-20 15:13  ibethune

	* [r11870] cube_utils.F, qs_collocate_density.F,
	  qs_integrate_potential.F, qs_linres_current.F,
	  realspace_grid_types.F, task_list_methods.F: Removed unneccessary
	  create/destroy of rs_grids in generate_qs_task_list, also saves
	  one extra levels of pointer-chasing

2011-10-20 10:56  urban

	* [r11869] dbcsr_lib/dbcsr_internal_operations.F: Removes another
	  INTENT attribute of a pointer.

2011-10-20 10:16  urban

	* [r11868] machine_cce.F, machine_g95.F, machine_gfortran.F,
	  machine_nag.F, machine_xt5.F: Bugfix: using ISO_C_BINDING is not
	  allowed if __HAS_NO_ISO_C_BINDING is
	  defined.

2011-10-20 03:17  vondele

	* [r11866] cp2k_info.F: Automatic minor version update to 2.2.379

2011-10-19 14:45  marcella

	* [r11865] qs_scf_post_gpw.F: bugfix [M Kilic]

2011-10-19 03:18  vondele

	* [r11863] cp2k_info.F: Automatic minor version update to 2.2.378

2011-10-18 13:21  tlaino

	* [r11862] OBJECTDEFS, colvar_methods.F, qs_environment_types.F,
	  qs_scf_post_gpw.F, wannier_states.F, wannier_states_types.F:
	  refactoring

2011-10-18 09:03  tlaino

	* [r11861] colvar_methods.F, colvar_types.F, wannier_states.F: bug
	  fix

2011-10-18 06:33  tlaino

	* [r11860] OBJECTDEFS, colvar_methods.F, colvar_types.F,
	  cp2k_runs.F, input_constants.F, input_cp2k.F, input_cp2k_check.F,
	  input_cp2k_colvar.F, input_cp2k_dft.F, input_cp2k_free_energy.F,
	  input_cp2k_motion.F, input_cp2k_restarts.F, mc_types.F,
	  metadynamics.F, metadynamics_types.F, metadynamics_utils.F,
	  qs_environment_types.F, qs_loc_types.F, qs_loc_utils.F,
	  qs_scf_post_gpw.F, qs_scf_post_se.F, tamc_run.F,
	  wannier_states.F: Temperature Accelerated Monte Carlo (Alin Marin
	  Elena)

2011-10-18 03:18  vondele

	* [r11858] cp2k_info.F: Automatic minor version update to 2.2.377

2011-10-17 06:57  tlaino

	* [r11857] qs_environment_types.F, qs_integrate_potential.F,
	  qs_ks_methods.F: removing dead code

2011-10-17 03:17  vondele

	* [r11852] cp2k_info.F: Automatic minor version update to 2.2.376

2011-10-16 03:17  vondele

	* [r11850] cp2k_info.F: Automatic minor version update to 2.2.375

2011-10-15 03:17  vondele

	* [r11848] cp2k_info.F: Automatic minor version update to 2.2.374

2011-10-14 03:18  vondele

	* [r11845] cp2k_info.F: Automatic minor version update to 2.2.373

2011-10-13 03:17  vondele

	* [r11843] cp2k_info.F: Automatic minor version update to 2.2.372

2011-10-12 03:18  vondele

	* [r11840] cp2k_info.F: Automatic minor version update to 2.2.371

2011-10-11 15:50  vondele

	* [r11839] xc_cs1.F, xc_exchange_gga.F, xc_ke_gga.F, xc_vwn.F:
	  declare also the subroutine arguments explicitly as shared

2011-10-11 03:18  vondele

	* [r11837] cp2k_info.F: Automatic minor version update to 2.2.370

2011-10-10 03:18  vondele

	* [r11835] cp2k_info.F: Automatic minor version update to 2.2.369

2011-10-09 13:27  vondele

	* [r11834] cp_parser_methods.F, integrator.F, optimize_input.F:
	  speedup parsing of trajectory files

2011-10-09 03:18  vondele

	* [r11832] cp2k_info.F: Automatic minor version update to 2.2.368

2011-10-08 03:18  vondele

	* [r11830] cp2k_info.F: Automatic minor version update to 2.2.367

2011-10-07 18:49  vondele

	* [r11829] atom_energy.F: use MGS to retain the order of the basis
	  functions.

2011-10-07 11:30  urban

	* [r11828] cp_ma_interface.F, f77_interface.F: Removes spurious
	  warning (CRP).

2011-10-07 03:18  vondele

	* [r11826] cp2k_info.F: Automatic minor version update to 2.2.366

2011-10-06 08:02  urban

	* [r11825] arch_lib/machine_architecture.F,
	  arch_lib/machine_architecture_types.F,
	  arch_lib/machine_architecture_utils.F, cp2k_runs.F,
	  cp_ma_interface.F, environment.F, f77_interface.F: This is a
	  patch for the GPU support on libnuma branch of the arch_lib
	  library. Now, it is possible to have:
	  - MPI and Thread mapping with both HWLOC and Libnuma
	  - Machine description with both HWLOC and Libnuma
	  - GPU physical locality on the machine with both HWLOC and
	  Libnuma
	  (Christiane Ribeiro Pousa)

2011-10-06 03:17  vondele

	* [r11823] cp2k_info.F: Automatic minor version update to 2.2.365

2011-10-05 03:17  vondele

	* [r11820] cp2k_info.F: Automatic minor version update to 2.2.364

2011-10-04 03:18  vondele

	* [r11818] cp2k_info.F: Automatic minor version update to 2.2.363

2011-10-03 19:01  vondele

	* [r11817] qs_moments.F: correct matrix multiply in output

2011-10-03 12:24  vondele

	* [r11816] f77_int_low.F, f77_interface.F: use proper string
	  lengths

2011-10-03 10:03  urban

	* [r11815] arch_lib/ma_config.F, arch_lib/machine_architecture.F,
	  arch_lib/machine_architecture_types.F, cp2k_runs.F,
	  cp_ma_interface.F, dbcsr_lib/dbcsr_operations.F, environment.F,
	  f77_interface.F, input_cp2k.F: Adds CUDA/GPU detection to the
	  machine architecture library (Christiane Ribeiro Pousa).

2011-10-03 03:18  vondele

	* [r11813] cp2k_info.F: Automatic minor version update to 2.2.362

2011-10-02 03:18  vondele

	* [r11811] cp2k_info.F: Automatic minor version update to 2.2.361

2011-10-01 03:17  vondele

	* [r11809] cp2k_info.F: Automatic minor version update to 2.2.360

2011-09-30 03:17  vondele

	* [r11807] cp2k_info.F: Automatic minor version update to 2.2.359

2011-09-29 03:17  vondele

	* [r11804] cp2k_info.F: Automatic minor version update to 2.2.358

2011-09-28 12:32  urban

	* [r11803] f77_int_low.F: Rearranges declaration.

2011-09-28 11:36  urban

	* [r11802] arch_lib/machine_architecture.F, cp_ma_interface.F:
	  Resolves building issues with machine architecture library.

2011-09-28 03:17  vondele

	* [r11799] cp2k_info.F: Automatic minor version update to 2.2.357

2011-09-27 03:18  vondele

	* [r11797] cp2k_info.F: Automatic minor version update to 2.2.356

2011-09-26 19:50  vondele

	* [r11796] f77_int_low.F, f77_interface.F: pass results down to f77

2011-09-26 19:46  vondele

	* [r11795] fist_force.F: do not apply pbc in the non-periodic case,
	  use the correct label

2011-09-26 13:19  urban

	* [r11794] cp2k_runs.F, cp_dbcsr_interface.F, dbcsr_lib/OBJECTDEFS,
	  dbcsr_lib/dbcsr_config.F, dbcsr_lib/dbcsr_cuda_device.F,
	  dbcsr_lib/dbcsr_cuda_operations.F,
	  dbcsr_lib/dbcsr_cuda_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_cuda_operations_c.F,
	  dbcsr_lib/dbcsr_cuda_operations_d.F,
	  dbcsr_lib/dbcsr_cuda_operations_i.F,
	  dbcsr_lib/dbcsr_cuda_operations_l.F,
	  dbcsr_lib/dbcsr_cuda_operations_r.F,
	  dbcsr_lib/dbcsr_cuda_operations_z.F,
	  dbcsr_lib/dbcsr_internal_operations.F,
	  dbcsr_lib/dbcsr_operations.F, dbcsr_lib/dbcsr_util.F,
	  environment.F, f77_interface.F, input_cp2k.F: DBCSR/CUDA work.
	  Allows multiple GPUs per process; Fix for multiple stack
	  binning-simplifies input; CUDA optimizations; DBCSR configuration
	  output after setup;

2011-09-26 03:18  vondele

	* [r11792] cp2k_info.F: Automatic minor version update to 2.2.355

2011-09-25 03:18  vondele

	* [r11790] cp2k_info.F: Automatic minor version update to 2.2.354

2011-09-24 03:17  vondele

	* [r11788] cp2k_info.F: Automatic minor version update to 2.2.353

2011-09-23 15:04  vondele

	* [r11787] qs_efield_berry.F, qs_loc_molecules.F, qs_moments.F,
	  qs_scf_post_gpw.F: use imag(log()) instead of atan to get full
	  range of the berry phase.

2011-09-23 03:17  vondele

	* [r11785] cp2k_info.F: Automatic minor version update to 2.2.352

2011-09-22 11:39  vondele

	* [r11784] moments_utils.F, qs_moments.F: improve treatment of pbc
	  in moment calculations

2011-09-22 07:26  urban

	* [r11783] dbcsr_lib/dbcsr_internal_operations.F: Fixes OpenMP
	  declaration error.

2011-09-22 03:17  vondele

	* [r11781] cp2k_info.F: Automatic minor version update to 2.2.351

2011-09-21 13:01  urban

	* [r11780] dbcsr_lib/dbcsr_internal_operations.F: Proper CUDA data
	  size allocation in parallel; pretties.

2011-09-21 03:18  vondele

	* [r11778] cp2k_info.F: Automatic minor version update to 2.2.350

2011-09-20 13:10  urban

	* [r11777] dbcsr_lib/dbcsr_internal_operations.F: Fixes compilation
	  options (Christiane Ribeiro Pousa).

2011-09-20 03:17  vondele

	* [r11775] cp2k_info.F: Automatic minor version update to 2.2.349

2011-09-19 15:30  vondele

	* [r11774] admm_methods.F, input_cp2k_dft.F: check for MO_DIAG with
	  force calculations

2011-09-19 13:15  urban

	* [r11772] dbcsr_lib/dbcsr_internal_operations.F: Fixes CUDA memory
	  leak and CUDA out-of-memory problem.

2011-09-19 03:17  vondele

	* [r11770] cp2k_info.F: Automatic minor version update to 2.2.348

2011-09-18 03:17  vondele

	* [r11768] cp2k_info.F: Automatic minor version update to 2.2.347

2011-09-17 17:42  vondele

	* [r11767] arch_lib/ma_config.F, arch_lib/ma_message_passing.F,
	  arch_lib/machine_architecture.F,
	  arch_lib/machine_architecture_types.F,
	  arch_lib/machine_architecture_utils.F,
	  dbcsr_lib/dbcsr_internal_operations.F, machine_gfortran.F:
	  prettify

2011-09-17 08:31  vondele

	* [r11766] cp2k.F, cp2k_runs.F: improve error handling for mistakes
	  in the input in parallel runs

2011-09-17 03:18  vondele

	* [r11764] cp2k_info.F: Automatic minor version update to 2.2.346

2011-09-16 03:17  vondele

	* [r11762] cp2k_info.F: Automatic minor version update to 2.2.345

2011-09-15 14:29  fschiff

	* [r11761] OBJECTDEFS, qs_ks_methods.F, rt_propagation_types.F,
	  rtp_admm_methods.F: ADMM/RTP now possible. Works with purifcation
	  NONE and CAUCHY. EMD not yet implemented.

2011-09-15 03:18  vondele

	* [r11759] cp2k_info.F: Automatic minor version update to 2.2.344

2011-09-14 03:17  vondele

	* [r11757] cp2k_info.F: Automatic minor version update to 2.2.343

2011-09-13 19:23  vondele

	* [r11756] qs_ot.F: only check occ on filtering

2011-09-13 19:21  vondele

	* [r11755] task_list_methods.F: add timeset

2011-09-13 03:18  vondele

	* [r11752] cp2k_info.F: Automatic minor version update to 2.2.342

2011-09-12 03:17  vondele

	* [r11750] cp2k_info.F: Automatic minor version update to 2.2.341

2011-09-11 03:17  vondele

	* [r11748] cp2k_info.F: Automatic minor version update to 2.2.340

2011-09-10 03:17  vondele

	* [r11746] cp2k_info.F: Automatic minor version update to 2.2.339

2011-09-09 03:17  vondele

	* [r11744] cp2k_info.F: Automatic minor version update to 2.2.338

2011-09-08 14:14  urban

	* [r11741] cp_ma_interface.F: Adds missing file?

2011-09-08 14:01  urban

	* [r11714] OBJECTDEFS, arch_lib, arch_lib/OBJECTDEFS,
	  arch_lib/ma_c_mpi_calls.F, arch_lib/ma_config.F,
	  arch_lib/ma_dummy_c_bindings.F, arch_lib/ma_kinds.F,
	  arch_lib/ma_machine.F, arch_lib/ma_message_passing.F,
	  arch_lib/ma_message_passing__nametype1_.instantiation,
	  arch_lib/ma_message_passing__nametype1_.template,
	  arch_lib/ma_message_passing_c.F, arch_lib/ma_message_passing_d.F,
	  arch_lib/ma_message_passing_i.F, arch_lib/ma_message_passing_l.F,
	  arch_lib/ma_message_passing_r.F, arch_lib/ma_message_passing_z.F,
	  arch_lib/machine_architecture.F,
	  arch_lib/machine_architecture_types.F,
	  arch_lib/machine_architecture_utils.F, cp2k_runs.F,
	  dbcsr_lib/dbcsr_internal_operations.F, environment.F,
	  input_cp2k.F, machine.F, machine_absoft.F, machine_aix.F,
	  machine_cce.F, machine_dec.F, machine_g95.F, machine_gfortran.F,
	  machine_intel.F, machine_irix.F, machine_nag.F, machine_pgi.F,
	  machine_sun.F, machine_sx.F, machine_t3e.F, machine_xt3.F,
	  machine_xt5.F, qs_ot.F, qs_ot_minimizer.F, qs_ot_scf.F,
	  qs_scf_block_davidson.F, qs_scf_diagonalization.F: Adds support
	  for the hwloc and libnuma libraries (Christiane Ribeiro Pousa).
	  Supports thread to core pinning and setting memory policy on NUMA
	  architectures.

2011-09-08 03:18  vondele

	* [r11712] cp2k_info.F: Automatic minor version update to 2.2.337

2011-09-07 03:17  vondele

	* [r11710] cp2k_info.F: Automatic minor version update to 2.2.336

2011-09-06 03:17  vondele

	* [r11708] cp2k_info.F: Automatic minor version update to 2.2.335

2011-09-05 03:18  vondele

	* [r11706] cp2k_info.F: Automatic minor version update to 2.2.334

2011-09-04 03:17  vondele

	* [r11704] cp2k_info.F: Automatic minor version update to 2.2.333

2011-09-03 03:17  vondele

	* [r11702] cp2k_info.F: Automatic minor version update to 2.2.332

2011-09-02 10:16  jgh

	* [r11698] qs_environment_methods.F: DFTB does not need task_lists

2011-09-02 03:18  vondele

	* [r11696] cp2k_info.F: Automatic minor version update to 2.2.331

2011-09-01 03:17  vondele

	* [r11694] cp2k_info.F: Automatic minor version update to 2.2.330

2011-08-31 13:57  urban

	* [r11693] dbcsr_lib/dbcsr_data_operations.F: Bugfix.

2011-08-31 03:17  vondele

	* [r11691] cp2k_info.F: Automatic minor version update to 2.2.329

2011-08-30 14:16  urban

	* [r11689] dbcsr_lib/dbcsr_data_methods.F,
	  dbcsr_lib/dbcsr_data_operations.F,
	  dbcsr_lib/dbcsr_internal_operations.F, dbcsr_lib/dbcsr_io.F,
	  dbcsr_lib/dbcsr_message_passing.F,
	  dbcsr_lib/dbcsr_message_passing__nametype1_.template,
	  dbcsr_lib/dbcsr_message_passing_c.F,
	  dbcsr_lib/dbcsr_message_passing_d.F,
	  dbcsr_lib/dbcsr_message_passing_i.F,
	  dbcsr_lib/dbcsr_message_passing_l.F,
	  dbcsr_lib/dbcsr_message_passing_r.F,
	  dbcsr_lib/dbcsr_message_passing_z.F, dbcsr_lib/dbcsr_methods.F,
	  dbcsr_lib/dbcsr_operations.F, dbcsr_lib/dbcsr_transformations.F,
	  dbcsr_lib/dbcsr_types.F, dbcsr_lib/dbcsr_util.F,
	  dbcsr_lib/dbcsr_work_operations.F: Rewrite of the core of
	  dbcsr_finalize.

2011-08-30 03:18  vondele

	* [r11687] cp2k_info.F: Automatic minor version update to 2.2.328

2011-08-29 03:18  vondele

	* [r11685] cp2k_info.F: Automatic minor version update to 2.2.327

2011-08-28 03:17  vondele

	* [r11683] cp2k_info.F: Automatic minor version update to 2.2.326

2011-08-27 04:51  vondele

	* [r11682] dbcsr_lib/dbcsr_block_access__nametype1_.template,
	  dbcsr_lib/dbcsr_block_access_c.F,
	  dbcsr_lib/dbcsr_block_access_d.F,
	  dbcsr_lib/dbcsr_block_access_s.F,
	  dbcsr_lib/dbcsr_block_access_z.F: one more data race fixed

2011-08-27 03:18  vondele

	* [r11680] cp2k_info.F: Automatic minor version update to 2.2.325

2011-08-26 07:02  vondele

	* [r11679] dbcsr_lib/dbcsr_block_access.F: more careful_mod

2011-08-26 06:01  vondele

	* [r11678] fft_lib/fftw3_lib.F: fix incorrect barrier (not all
	  threads need to reach this place)

2011-08-26 03:17  vondele

	* [r11676] cp2k_info.F: Automatic minor version update to 2.2.324

2011-08-25 19:11  vondele

	* [r11675] fft_lib/fftw3_lib.F: fix some (trivial) data races

2011-08-25 08:38  ibethune

	* [r11674] xc_b97.F, xc_cs1.F, xc_exchange_gga.F, xc_ke_gga.F,
	  xc_lyp.F, xc_lyp_adiabatic.F, xc_optx.F, xc_tpss.F, xc_vwn.F,
	  xc_xbecke88.F, xc_xbecke88_long_range.F,
	  xc_xbecke88_lr_adiabatic.F, xc_xbecke_roussel.F,
	  xc_xbr_pbe_lda_hole_t_c_lr.F, xc_xlda_hole_t_c_lr.F,
	  xc_xpbe_hole_t_c_lr.F, xc_xwpbe.F: Addition of OMP for full set
	  of XC functionals and cleanup of existing OMP (Kevin
	  Stratford/PRACE)

2011-08-25 07:12  vondele

	* [r11673] dbcsr_lib/dbcsr_block_access__nametype1_.template,
	  dbcsr_lib/dbcsr_block_access_c.F,
	  dbcsr_lib/dbcsr_block_access_d.F,
	  dbcsr_lib/dbcsr_block_access_s.F,
	  dbcsr_lib/dbcsr_block_access_z.F,
	  dbcsr_lib/dbcsr_internal_operations.F,
	  dbcsr_lib/dbcsr_transformations.F: fix more data races

2011-08-25 06:29  vondele

	* [r11672] dbcsr_lib/dbcsr_internal_operations.F: fix data race

2011-08-25 03:18  vondele

	* [r11670] cp2k_info.F: Automatic minor version update to 2.2.323

2011-08-24 17:59  vondele

	* [r11669] dbcsr_lib/dbcsr_ptr_util__nametype1_.template,
	  dbcsr_lib/dbcsr_ptr_util_c.F, dbcsr_lib/dbcsr_ptr_util_d.F,
	  dbcsr_lib/dbcsr_ptr_util_s.F, dbcsr_lib/dbcsr_ptr_util_z.F: more
	  data races

2011-08-24 13:10  vondele

	* [r11668] dbcsr_lib/dbcsr_ptr_util.F,
	  dbcsr_lib/dbcsr_work_operations.F: fix two more data races

2011-08-24 12:39  vondele

	* [r11667] environment.F: fix an (innocent) data race

2011-08-24 11:04  vondele

	* [r11666] qs_ks_methods.F: fix format

2011-08-24 10:17  vondele

	* [r11665] reference_manager.F, string_utilities.F: compiler
	  workaround

2011-08-24 03:18  vondele

	* [r11663] cp2k_info.F: Automatic minor version update to 2.2.322

2011-08-23 03:17  vondele

	* [r11661] cp2k_info.F: Automatic minor version update to 2.2.321

2011-08-22 03:17  vondele

	* [r11659] cp2k_info.F: Automatic minor version update to 2.2.320

2011-08-21 03:18  vondele

	* [r11657] cp2k_info.F: Automatic minor version update to 2.2.319

2011-08-20 03:17  vondele

	* [r11655] cp2k_info.F: Automatic minor version update to 2.2.318

2011-08-19 06:38  marcella

	* [r11647] dbcsr_lib/dbcsr_operations.F, input_cp2k_dft.F, qs_ot.F,
	  qs_ot_eigensolver.F, qs_ot_minimizer.F, qs_ot_scf.F, qs_scf.F,
	  qs_scf_block_davidson.F, qs_scf_diagonalization.F: block davidson
	  diagonalization using mostly sparse matrices

2011-08-19 03:17  vondele

	* [r11645] cp2k_info.F: Automatic minor version update to 2.2.317

2011-08-18 14:31  jgh

	* [r11644] qs_oce_methods.F: Correct typo in GAPW code (enables
	  additional screening)

2011-08-18 03:17  vondele

	* [r11642] cp2k_info.F: Automatic minor version update to 2.2.316

2011-08-15 07:24  vondele

	* [r11637] ep_methods.F, harris_force.F, qs_collocate_density.F,
	  qs_environment_methods.F, qs_environment_types.F, qs_force.F,
	  qs_force_types.F, qs_integrate_potential.F, qs_ks_methods.F,
	  qs_vxc.F: enable nlcc pseudos with GPW.

2011-08-15 07:07  vondele

	* [r11636] dbcsr_lib/dbcsr_util.F: all arguments of MIN have the
	  same kind

2011-08-15 03:18  vondele

	* [r11634] cp2k_info.F: Automatic minor version update to 2.2.315

2011-08-14 03:18  vondele

	* [r11632] cp2k_info.F: Automatic minor version update to 2.2.314

2011-08-13 03:17  vondele

	* [r11630] cp2k_info.F: Automatic minor version update to 2.2.313

2011-08-12 03:18  vondele

	* [r11628] cp2k_info.F: Automatic minor version update to 2.2.312

2011-08-11 14:53  vondele

	* [r11625] admm_methods.F, hfx_derivatives.F,
	  hfx_energy_potential.F, hfx_libint_interface.F,
	  hfx_pair_list_methods.F, hfx_types.F, input_constants.F,
	  input_cp2k_hfx.F: add a truncated version of the mix_cl operator

2011-08-11 03:17  vondele

	* [r11622] cp2k_info.F: Automatic minor version update to 2.2.311

2011-08-10 10:24  vondele

	* [r11620] qs_ks_methods.F: more output

2011-08-10 09:15  urban

	* [r11619] dbcsr_lib/dbcsr_index_operations.F,
	  dbcsr_lib/dbcsr_internal_operations.F, dbcsr_lib/dbcsr_methods.F,
	  dbcsr_lib/dbcsr_operations.F, dbcsr_lib/dbcsr_types.F,
	  dbcsr_lib/dbcsr_work_operations.F: Cleanup: adds new DBCSR index
	  entry for list indexing (direct matrix coordinates). Reinstates
	  support for non-local indexing in the multiplication.

2011-08-10 08:29  ibethune

	* [r11618] dbcsr_lib/dbcsr_internal_operations.F: And a couple more
	  leaks.

2011-08-10 08:11  ibethune

	* [r11617] dbcsr_lib/dbcsr_internal_operations.F: Fix memory leaks

2011-08-10 03:17  vondele

	* [r11615] cp2k_info.F: Automatic minor version update to 2.2.310

2011-08-09 14:58  ibethune

	* [r11614] cp_dbcsr_interface.F, dbcsr_lib/dbcsr_config.F,
	  dbcsr_lib/dbcsr_internal_operations.F,
	  dbcsr_lib/dbcsr_message_passing.F, dbcsr_lib/dbcsr_methods.F,
	  input_cp2k.F: Optionally assign an OpenMP thread to progress
	  communications during multiplication
	  See USE_COMM_THREAD and COMM_THREAD_LOAD in the GLOBAL%DBCSR
	  section

2011-08-09 11:14  jgh

	* [r11611] atprop_types.F: Fix memory leaks

2011-08-09 08:13  vondele

	* [r11610] atom_xc.F: output atomic radial property

2011-08-09 07:37  vondele

	* [r11609] input_optimize_input.F, optimize_input.F: more output

2011-08-09 07:35  vondele

	* [r11608] hartree_local_methods.F: prettify

2011-08-09 03:17  vondele

	* [r11598] cp2k_info.F: Automatic minor version update to 2.2.309

2011-08-08 03:17  vondele

	* [r11596] cp2k_info.F: Automatic minor version update to 2.2.308

2011-08-07 03:18  vondele

	* [r11594] cp2k_info.F: Automatic minor version update to 2.2.307

2011-08-06 03:17  vondele

	* [r11592] cp2k_info.F: Automatic minor version update to 2.2.306

2011-08-05 14:17  urban

	* [r11591] cp_dbcsr_interface.F: Bugfix for divide-by-zero. May
	  occur when product/left row or product/right column dimensions
	  are not the same.

2011-08-05 13:21  jgh

	* [r11588] atprop_types.F, hartree_local_methods.F,
	  qs_core_energies.F, qs_energy.F, qs_integrate_potential.F: Atomic
	  energy for HF, one new regtest

2011-08-05 08:01  jgh

	* [r11587] qs_core_energies.F: Prettify, reset further regtests

2011-08-05 03:18  vondele

	* [r11585] cp2k_info.F: Automatic minor version update to 2.2.305

2011-08-04 20:50  marcella

	* [r11584] qs_operators_ao.F: bug fix

2011-08-04 11:05  jgh

	* [r11581] atprop_types.F, ep_methods.F, ewalds.F, fist_force.F,
	  force_env_methods.F, pme.F, qs_core_energies.F,
	  qs_dftb_coulomb.F, qs_dftb_dispersion.F, qs_dftb_matrices.F,
	  qs_dispersion_pairpot.F, qs_energy.F, rt_propagation.F,
	  rt_propagation_methods.F, se_core_core.F, se_fock_matrix.F,
	  se_fock_matrix_coulomb.F, spme.F: Atomic properties: improvements
	  and new regtests

2011-08-04 03:17  vondele

	* [r11579] cp2k_info.F: Automatic minor version update to 2.2.304

2011-08-03 03:17  vondele

	* [r11577] cp2k_info.F: Automatic minor version update to 2.2.303

2011-08-02 03:18  vondele

	* [r11575] cp2k_info.F: Automatic minor version update to 2.2.302

2011-08-01 03:18  vondele

	* [r11573] cp2k_info.F: Automatic minor version update to 2.2.301

2011-07-31 03:17  vondele

	* [r11571] cp2k_info.F: Automatic minor version update to 2.2.300

2011-07-30 03:17  vondele

	* [r11569] cp2k_info.F: Automatic minor version update to 2.2.299

2011-07-29 03:18  vondele

	* [r11567] cp2k_info.F: Automatic minor version update to 2.2.298

2011-07-28 03:18  vondele

	* [r11560] cp2k_info.F: Automatic minor version update to 2.2.297

2011-07-27 15:09  jgh

	* [r11559] force_env_methods.F: Atomic properties: output for
	  parallel runs adapted.

2011-07-27 11:04  jgh

	* [r11558] force_env_methods.F, qs_dftb_coulomb.F,
	  qs_dftb_dispersion.F, qs_dftb_matrices.F, qs_energy.F: Atomic
	  properties, more features and bug fixes.

2011-07-27 08:55  jgh

	* [r11555] atprop_types.F, input_cp2k_atprop.F: New fiels for
	  atomic properties

2011-07-27 08:36  jgh

	* [r11552] OBJECTDEFS, ewalds.F, fist_force.F, fist_intra_force.F,
	  fist_nonbond_force.F, force_env_methods.F, force_env_types.F,
	  input_cp2k_dft.F, manybody_potential.F, pme.F, qs_dftb_coulomb.F,
	  qs_dftb_dispersion.F, qs_dftb_matrices.F,
	  qs_dispersion_pairpot.F, qs_energy.F, qs_environment_types.F,
	  se_core_core.F, se_fock_matrix.F, se_fock_matrix_coulomb.F,
	  se_fock_matrix_integrals.F, spme.F: Atomic energy and stress,
	  currently only for force fields, 4 new regtests.
	  reset 47 tests due to numerics

2011-07-27 03:17  vondele

	* [r11550] cp2k_info.F: Automatic minor version update to 2.2.296

2011-07-26 07:26  fschiff

	* [r11547] rt_propagation.F, rt_propagation_methods.F: enable ADMM
	  with RTP and EMD/ bug fix initialization (initial energy
	  behaviour)

2011-07-26 03:18  vondele

	* [r11545] cp2k_info.F: Automatic minor version update to 2.2.295

2011-07-25 03:17  vondele

	* [r11543] cp2k_info.F: Automatic minor version update to 2.2.294

2011-07-24 03:17  vondele

	* [r11541] cp2k_info.F: Automatic minor version update to 2.2.293

2011-07-23 03:18  vondele

	* [r11539] cp2k_info.F: Automatic minor version update to 2.2.292

2011-07-22 03:18  vondele

	* [r11537] cp2k_info.F: Automatic minor version update to 2.2.291

2011-07-21 03:18  vondele

	* [r11535] cp2k_info.F: Automatic minor version update to 2.2.290

2011-07-20 15:24  vondele

	* [r11534] atom_utils.F: bug fix nlcc der

2011-07-20 08:51  jgh

	* [r11533] atom_kind_orbitals.F: Typo, initial guess NLCC
	  pseudopotentials

2011-07-20 03:18  vondele

	* [r11531] cp2k_info.F: Automatic minor version update to 2.2.289

2011-07-19 13:23  urban

	* [r11526] cp2k_runs.F, cp_dbcsr_interface.F, dbcsr_lib/OBJECTDEFS,
	  dbcsr_lib/dbcsr_block_operations.F,
	  dbcsr_lib/dbcsr_block_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_block_operations_c.F,
	  dbcsr_lib/dbcsr_block_operations_d.F,
	  dbcsr_lib/dbcsr_block_operations_s.F,
	  dbcsr_lib/dbcsr_block_operations_z.F, dbcsr_lib/dbcsr_config.F,
	  dbcsr_lib/dbcsr_cuda_memory.F,
	  dbcsr_lib/dbcsr_cuda_memory__nametype1_.template,
	  dbcsr_lib/dbcsr_cuda_memory_c.F, dbcsr_lib/dbcsr_cuda_memory_d.F,
	  dbcsr_lib/dbcsr_cuda_memory_i.F, dbcsr_lib/dbcsr_cuda_memory_l.F,
	  dbcsr_lib/dbcsr_cuda_memory_r.F, dbcsr_lib/dbcsr_cuda_memory_z.F,
	  dbcsr_lib/dbcsr_cuda_operations.F,
	  dbcsr_lib/dbcsr_cuda_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_cuda_operations_c.F,
	  dbcsr_lib/dbcsr_cuda_operations_d.F,
	  dbcsr_lib/dbcsr_cuda_operations_i.F,
	  dbcsr_lib/dbcsr_cuda_operations_l.F,
	  dbcsr_lib/dbcsr_cuda_operations_r.F,
	  dbcsr_lib/dbcsr_cuda_operations_z.F,
	  dbcsr_lib/dbcsr_cuda_types.F,
	  dbcsr_lib/dbcsr_internal_operations.F, dbcsr_lib/dbcsr_kinds.F,
	  dbcsr_lib/dbcsr_operations.F, dbcsr_lib/dbcsr_pq_methods.F,
	  dbcsr_lib/dbcsr_pq_types.F, dbcsr_lib/dbcsr_util.F,
	  f77_interface.F, input_cp2k.F: Introduces queues of stacks for
	  better accelerator support. Different can be filled with
	  same-sized multiplications.

2011-07-19 03:18  vondele

	* [r11524] cp2k_info.F: Automatic minor version update to 2.2.288

2011-07-18 15:11  vondele

	* [r11522] pair_potential.F: fix special case

2011-07-18 13:28  vondele

	* [r11519] force_field_types.F, force_fields_all.F,
	  force_fields_input.F, input_cp2k_mm.F, pair_potential.F: Add an
	  option to generate mm splines using a fixed number of points.

2011-07-18 03:17  vondele

	* [r11517] cp2k_info.F: Automatic minor version update to 2.2.287

2011-07-17 03:18  vondele

	* [r11515] cp2k_info.F: Automatic minor version update to 2.2.286

2011-07-16 03:17  vondele

	* [r11513] cp2k_info.F: Automatic minor version update to 2.2.285

2011-07-15 03:18  vondele

	* [r11511] cp2k_info.F: Automatic minor version update to 2.2.284

2011-07-14 10:06  tlaino

	* [r11510] neb_utils.F: rm useless comment

2011-07-14 03:17  vondele

	* [r11508] cp2k_info.F: Automatic minor version update to 2.2.283

2011-07-13 06:26  vondele

	* [r11507] realspace_grid_types.F: compiler bug workaround

2011-07-13 03:17  vondele

	* [r11505] cp2k_info.F: Automatic minor version update to 2.2.282

2011-07-12 09:32  vondele

	* [r11504] pair_potential.F, splines_types.F: few more timesets/bug
	  fix

2011-07-12 03:17  vondele

	* [r11502] cp2k_info.F: Automatic minor version update to 2.2.281

2011-07-11 09:12  vondele

	* [r11501] kinds.F: allow for longer paths

2011-07-11 03:18  vondele

	* [r11499] cp2k_info.F: Automatic minor version update to 2.2.280

2011-07-10 03:17  vondele

	* [r11497] cp2k_info.F: Automatic minor version update to 2.2.279

2011-07-09 03:18  vondele

	* [r11495] cp2k_info.F: Automatic minor version update to 2.2.278

2011-07-08 03:17  vondele

	* [r11493] cp2k_info.F: Automatic minor version update to 2.2.277

2011-07-07 03:18  vondele

	* [r11491] cp2k_info.F: Automatic minor version update to 2.2.276

2011-07-06 12:54  urban

	* [r11490] dbcsr_lib/dbcsr_index_operations.F: Check for duplicate
	  blocks (to prevent infinite recursion).

2011-07-06 03:18  vondele

	* [r11488] cp2k_info.F: Automatic minor version update to 2.2.275

2011-07-05 03:18  vondele

	* [r11486] cp2k_info.F: Automatic minor version update to 2.2.274

2011-07-04 18:34  vondele

	* [r11485] dbcsr_lib/dbcsr_message_passing.F: fix bugs in
	  replicated code

2011-07-04 18:28  vondele

	* [r11484] message_passing.F: fix error message length

2011-07-04 03:19  vondele

	* [r11481] cp2k_info.F: Automatic minor version update to 2.2.273

2011-07-03 03:17  vondele

	* [r11479] cp2k_info.F: Automatic minor version update to 2.2.272

2011-07-02 03:17  vondele

	* [r11477] cp2k_info.F: Automatic minor version update to 2.2.271

2011-07-01 03:17  vondele

	* [r11475] cp2k_info.F: Automatic minor version update to 2.2.270

2011-06-30 06:48  vondele

	* [r11474] cp2k.F, f77_interface.F: move inits to a better place

2011-06-30 03:19  vondele

	* [r11472] cp2k_info.F: Automatic minor version update to 2.2.269

2011-06-29 03:17  vondele

	* [r11470] cp2k_info.F: Automatic minor version update to 2.2.268

2011-06-28 03:17  vondele

	* [r11468] cp2k_info.F: Automatic minor version update to 2.2.267

2011-06-27 03:18  vondele

	* [r11466] cp2k_info.F: Automatic minor version update to 2.2.266

2011-06-26 03:17  vondele

	* [r11464] cp2k_info.F: Automatic minor version update to 2.2.265

2011-06-25 03:18  vondele

	* [r11462] cp2k_info.F: Automatic minor version update to 2.2.264

2011-06-24 03:19  vondele

	* [r11460] cp2k_info.F: Automatic minor version update to 2.2.263

2011-06-23 08:24  vondele

	* [r11459] input_optimize_input.F, optimize_input.F: looking for
	  EXIT, add frame_count as a simple way to limit the number of
	  frames

2011-06-23 03:18  vondele

	* [r11457] cp2k_info.F: Automatic minor version update to 2.2.262

2011-06-22 03:17  vondele

	* [r11455] cp2k_info.F: Automatic minor version update to 2.2.261

2011-06-21 10:22  krack

	* [r11451] atomic_kind_types.F, dft_plus_u.F, input_cp2k_subsys.F,
	  qs_scf.F: * Optionally, allow a reset of the U ramping value
	  * Reduce DFT+U output for print level low
	  * 2 regtest inputs added

2011-06-21 07:20  vondele

	* [r11450] dbcsr_lib/dbcsr_index_operations.F: workaround for a
	  compiler bug

2011-06-21 03:18  vondele

	* [r11448] cp2k_info.F: Automatic minor version update to 2.2.260

2011-06-20 03:17  vondele

	* [r11446] cp2k_info.F: Automatic minor version update to 2.2.259

2011-06-19 03:18  vondele

	* [r11444] cp2k_info.F: Automatic minor version update to 2.2.258

2011-06-18 03:58  mmcgrath

	* [r11443] mc_moves.F: Small bug fix that would cause a crash

2011-06-18 03:17  vondele

	* [r11441] cp2k_info.F: Automatic minor version update to 2.2.257

2011-06-17 11:50  urban

	* [r11440] dbcsr_lib/dbcsr_dist_operations.F,
	  dbcsr_lib/dbcsr_internal_operations.F, dbcsr_lib/dbcsr_methods.F,
	  dbcsr_lib/dbcsr_test_methods.F, dbcsr_tests.F, input_cp2k.F,
	  library_tests.F: Simplified distribution creatino. More options
	  and lower memory requirement for DBCSR testing.

2011-06-17 10:43  urban

	* [r11439] dbcsr_lib/dbcsr_dist_operations.F,
	  dbcsr_lib/dbcsr_methods.F: Fixes row/column mismatch in dense
	  distribution; verifies distribution when creating it.

2011-06-17 09:24  krack

	* [r11438] mc_ensembles.F: prettify

2011-06-17 03:17  vondele

	* [r11436] cp2k_info.F: Automatic minor version update to 2.2.256

2011-06-16 17:32  vondele

	* [r11433] optimize_input.F: fix another bug

2011-06-16 14:02  vondele

	* [r11431] input_optimize_input.F: fix wrong default

2011-06-16 09:27  mmcgrath

	* [r11430] mc_ensembles.F, mc_run.F, mc_types.F: Making it easier
	  to do hybrid Monte Carlo by itself

2011-06-16 03:18  vondele

	* [r11428] cp2k_info.F: Automatic minor version update to 2.2.255

2011-06-15 03:18  vondele

	* [r11426] cp2k_info.F: Automatic minor version update to 2.2.254

2011-06-14 03:17  vondele

	* [r11424] cp2k_info.F: Automatic minor version update to 2.2.253

2011-06-13 03:18  vondele

	* [r11422] cp2k_info.F: Automatic minor version update to 2.2.252

2011-06-12 03:18  vondele

	* [r11420] cp2k_info.F: Automatic minor version update to 2.2.251

2011-06-11 03:17  vondele

	* [r11418] cp2k_info.F: Automatic minor version update to 2.2.250

2011-06-10 03:17  vondele

	* [r11416] cp2k_info.F: Automatic minor version update to 2.2.249

2011-06-09 03:17  vondele

	* [r11414] cp2k_info.F: Automatic minor version update to 2.2.248

2011-06-08 03:18  vondele

	* [r11412] cp2k_info.F: Automatic minor version update to 2.2.247

2011-06-07 03:18  vondele

	* [r11410] cp2k_info.F: Automatic minor version update to 2.2.246

2011-06-06 03:18  vondele

	* [r11408] cp2k_info.F: Automatic minor version update to 2.2.245

2011-06-05 03:18  vondele

	* [r11406] cp2k_info.F: Automatic minor version update to 2.2.244

2011-06-04 03:18  vondele

	* [r11404] cp2k_info.F: Automatic minor version update to 2.2.243

2011-06-03 03:18  vondele

	* [r11402] cp2k_info.F: Automatic minor version update to 2.2.242

2011-06-02 03:18  vondele

	* [r11400] cp2k_info.F: Automatic minor version update to 2.2.241

2011-06-01 03:18  vondele

	* [r11398] cp2k_info.F: Automatic minor version update to 2.2.240

2011-05-31 10:44  vondele

	* [r11397] dbcsr_lib/dbcsr_operations.F: fine-tune filtering

2011-05-31 03:18  vondele

	* [r11395] cp2k_info.F: Automatic minor version update to 2.2.239

2011-05-30 16:42  urban

	* [r11394] dbcsr_lib/dbcsr_block_operations.F,
	  dbcsr_lib/dbcsr_block_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_block_operations_c.F,
	  dbcsr_lib/dbcsr_block_operations_d.F,
	  dbcsr_lib/dbcsr_block_operations_s.F,
	  dbcsr_lib/dbcsr_block_operations_z.F,
	  dbcsr_lib/dbcsr_work_operations.F,
	  dbcsr_lib/dbcsr_work_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_work_operations_c.F,
	  dbcsr_lib/dbcsr_work_operations_d.F,
	  dbcsr_lib/dbcsr_work_operations_s.F,
	  dbcsr_lib/dbcsr_work_operations_z.F: Faster data copy when
	  mutable (B-tree based) work matrices are used.

2011-05-30 16:09  urban

	* [r11392] dbcsr_lib/dbcsr_internal_operations.F: Left
	  unprettified.

2011-05-30 03:18  vondele

	* [r11390] cp2k_info.F: Automatic minor version update to 2.2.238

2011-05-29 03:17  vondele

	* [r11388] cp2k_info.F: Automatic minor version update to 2.2.237

2011-05-28 03:18  vondele

	* [r11386] cp2k_info.F: Automatic minor version update to 2.2.236

2011-05-27 03:17  vondele

	* [r11383] cp2k_info.F: Automatic minor version update to 2.2.235

2011-05-26 16:51  marcella

	* [r11380] qs_density_mixing_types.F: missing file

2011-05-26 16:43  marcella

	* [r11375] OBJECTDEFS, input_constants.F, input_cp2k_dft.F,
	  preconditioner.F, qs_block_davidson_types.F, qs_gspace_mixing.F,
	  qs_initial_guess.F, qs_scf.F, qs_scf_block_davidson.F,
	  qs_scf_diagonalization.F, qs_scf_methods.F, qs_scf_types.F,
	  scf_control_types.F, xas_env_types.F, xas_methods.F,
	  xas_tp_scf.F: iterative davidson diagonalization

2011-05-26 03:18  vondele

	* [r11373] cp2k_info.F: Automatic minor version update to 2.2.234

2011-05-25 09:36  ibethune

	* [r11372] dbcsr_lib/dbcsr_internal_operations.F: Remove excessive
	  dbcsr_error_set/stop in low level routines.

2011-05-25 03:18  vondele

	* [r11369] cp2k_info.F: Automatic minor version update to 2.2.233

2011-05-24 03:18  vondele

	* [r11367] cp2k_info.F: Automatic minor version update to 2.2.232

2011-05-23 18:44  urban

	* [r11366] dbcsr_lib/dbcsr_internal_operations.F: Removes INTENT
	  from a pointer dummy argument.

2011-05-23 09:11  urban

	* [r11364] dbcsr_lib/dbcsr_ptr_util__nametype1_.template,
	  dbcsr_lib/dbcsr_ptr_util_c.F, dbcsr_lib/dbcsr_ptr_util_d.F,
	  dbcsr_lib/dbcsr_ptr_util_s.F, dbcsr_lib/dbcsr_ptr_util_z.F:
	  Correctly handle ISO_C_BINDING-based pointer reshaping of 0-sizes
	  arrays.

2011-05-23 03:18  vondele

	* [r11362] cp2k_info.F: Automatic minor version update to 2.2.231

2011-05-22 22:52  urban

	* [r11361] cp_dbcsr_interface.F, dbcsr_lib/dbcsr_transformations.F:
	  Bugfix: Corrects distribution generation when multiplying
	  incompatibly-sized matrices.

2011-05-22 03:18  vondele

	* [r11359] cp2k_info.F: Automatic minor version update to 2.2.230

2011-05-21 03:17  vondele

	* [r11357] cp2k_info.F: Automatic minor version update to 2.2.229

2011-05-20 17:51  vondele

	* [r11356] qs_ot_minimizer.F: bug fix for larger systems

2011-05-20 16:07  tlaino

	* [r11355] topology_generate_util.F: prettify

2011-05-20 15:56  tlaino

	* [r11350] topology_generate_util.F: bug fix

2011-05-20 10:52  urban

	* [r11349] dbcsr_lib/dbcsr_dist_operations.F,
	  dbcsr_lib/dbcsr_internal_operations.F, dbcsr_lib/dbcsr_io.F,
	  dbcsr_lib/dbcsr_operations.F, dbcsr_lib/dbcsr_transformations.F:
	  Cleanup of DBCSR multiplication internals. Records timing and
	  data volume of transfers.

2011-05-20 03:18  vondele

	* [r11347] cp2k_info.F: Automatic minor version update to 2.2.228

2011-05-19 14:51  urban

	* [r11346] dbcsr_lib/dbcsr_index_operations.F: Simplifies and
	  improves scaling of local index transpose.

2011-05-19 03:17  vondele

	* [r11344] cp2k_info.F: Automatic minor version update to 2.2.227

2011-05-18 03:18  vondele

	* [r11338] cp2k_info.F: Automatic minor version update to 2.2.226

2011-05-17 03:17  vondele

	* [r11333] cp2k_info.F: Automatic minor version update to 2.2.225

2011-05-16 16:00  urban

	* [r11332] dbcsr_lib/dbcsr_internal_operations.F: Cleanup to go
	  along with NAG fix.

2011-05-16 14:52  urban

	* [r11331] dbcsr_lib/dbcsr_internal_operations.F: OpenMP.

2011-05-16 13:22  urban

	* [r11330] dbcsr_lib/dbcsr_internal_operations.F,
	  dbcsr_lib/dbcsr_methods.F: NAG debugging is usefull so we try to
	  make it work...

2011-05-16 11:52  vondele

	* [r11329] iterate_matrix.F: adjust write format

2011-05-16 03:17  vondele

	* [r11327] cp2k_info.F: Automatic minor version update to 2.2.224

2011-05-15 03:18  vondele

	* [r11325] cp2k_info.F: Automatic minor version update to 2.2.223

2011-05-14 06:40  krack

	* [r11324] colvar_methods.F: bug fix (store the initial position,
	  if needed, and keep it)

2011-05-14 03:17  vondele

	* [r11322] cp2k_info.F: Automatic minor version update to 2.2.222

2011-05-13 03:17  vondele

	* [r11320] cp2k_info.F: Automatic minor version update to 2.2.221

2011-05-12 14:15  vondele

	* [r11319] cp2k.F: test

2011-05-12 13:26  vondele

	* [r11318] cp2k.F: test

2011-05-12 07:51  urban

	* [r11317] c_mpi_calls.F, dbcsr_lib/dbcsr_c_mpi_calls.F:
	  Simplification of selection, fixes non-MPI version.

2011-05-12 07:32  vondele

	* [r11316] fft_lib/fft_kinds.F: fix quotes (Yannick)

2011-05-12 07:29  urban

	* [r11315] c_mpi_calls.F, dbcsr_lib/dbcsr_c_mpi_calls.F: Fixes
	  broken assumption of CRAY pointer support.

2011-05-12 07:14  marcella

	* [r11314] ai_oneelectron.F: bug fix

2011-05-12 03:17  vondele

	* [r11312] cp2k_info.F: Automatic minor version update to 2.2.220

2011-05-11 20:26  urban

	* [r11311] c_mpi_calls.F, dbcsr_lib/dbcsr_c_mpi_calls.F,
	  dbcsr_lib/dbcsr_ptr_util.F,
	  dbcsr_lib/dbcsr_ptr_util__nametype1_.template,
	  dbcsr_lib/dbcsr_ptr_util_c.F, dbcsr_lib/dbcsr_ptr_util_d.F,
	  dbcsr_lib/dbcsr_ptr_util_s.F, dbcsr_lib/dbcsr_ptr_util_z.F:
	  Pointer cleanups.
	  Cleans up MPI memory calling routines, leverages ISO_C_BINDING to
	  make some pointer tricks safer, and more updates to the
	  installation instructions.

2011-05-11 18:22  vondele

	* [r11310] metadynamics_utils.F: replace some IO with mp.

2011-05-11 10:45  vondele

	* [r11309] metadynamics.F, metadynamics_utils.F: add
	  timeset/timestop

2011-05-11 10:44  vondele

	* [r11308] ai_overlap_ppl.F, core_ppl.F, qs_interactions.F:
	  prettify

2011-05-11 03:18  vondele

	* [r11306] cp2k_info.F: Automatic minor version update to 2.2.219

2011-05-10 21:38  urban

	* [r11305] dbcsr_lib/dbcsr_c_mpi_calls.F: Cleanup of INSTALL file.
	  Line breaks at 80 columns, adds some missing compile defines,
	  code
	  generation options (ssmp, psmp), and libsmm library.

2011-05-10 15:42  tlaino

	* [r11302] topology_generate_util.F: bug fix

2011-05-10 10:38  urban

	* [r11301] message_passing.F: Performs the right MPI initialization
	  when using OpenMPI.

2011-05-10 03:17  vondele

	* [r11298] cp2k_info.F: Automatic minor version update to 2.2.218

2011-05-09 20:44  urban

	* [r11297] message_passing.F: We should only use funneled mode for
	  threaded MPI (only one thread may
	  call MPI routines and it must always be the same one).

2011-05-09 15:11  jgh

	* [r11295] external_potential_types.F: Nullify all pointers on type
	  initiation (GTH PP type)

2011-05-09 14:51  jgh

	* [r11294] external_potential_types.F: Deallocate all memory from
	  PP, avoid memory leaks

2011-05-09 13:46  jgh

	* [r11293] OBJECTDEFS, ai_oneelectron.F, ai_overlap_ppl.F,
	  atom_kind_orbitals.F, atom_operators.F, atom_optimization.F,
	  atom_pseudo.F, core_ppl.F, external_potential_types.F,
	  qs_interactions.F: Complete rewrite of local pseudopotential
	  integrals using a general scheme.
	  Introduction of extended GTH potentials into the Quickstep code
	  Added regtests in QS and ATOM

2011-05-09 03:17  vondele

	* [r11290] cp2k_info.F: Automatic minor version update to 2.2.217

2011-05-08 03:18  vondele

	* [r11288] cp2k_info.F: Automatic minor version update to 2.2.216

2011-05-07 03:17  vondele

	* [r11286] cp2k_info.F: Automatic minor version update to 2.2.215

2011-05-06 03:17  vondele

	* [r11284] cp2k_info.F: Automatic minor version update to 2.2.214

2011-05-05 07:44  urban

	* [r11283] mc_misc.F, mc_run.F, mc_types.F: Prettifies the HMC(?)
	  commit.

2011-05-05 07:42  urban

	* [r11282] cp_dbcsr_interface.F, dbcsr_lib/dbcsr_config.F,
	  dbcsr_lib/dbcsr_cuda_memory__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_cuda_memory__nametype1_.template,
	  dbcsr_lib/dbcsr_cuda_methods__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_cuda_methods__nametype1_.template,
	  dbcsr_lib/dbcsr_cuda_operations.F,
	  dbcsr_lib/dbcsr_cuda_operations__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_cuda_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_cuda_operations_c.F,
	  dbcsr_lib/dbcsr_cuda_operations_z.F,
	  dbcsr_lib/dbcsr_internal_operations.F,
	  dbcsr_lib/dbcsr_operations.F, dbcsr_tests.F, input_cp2k.F,
	  library_tests.F: CP2K DBCSR testing expanded to allow all 4 data
	  types.
	  Fixes DBCSR CUDA for remaining 3 data types.

2011-05-05 03:17  vondele

	* [r11280] cp2k_info.F: Automatic minor version update to 2.2.213

2011-05-04 03:17  vondele

	* [r11278] cp2k_info.F: Automatic minor version update to 2.2.212

2011-05-03 12:54  mmcgrath

	* [r11277] mc_control.F, mc_misc.F, mc_run.F, mc_types.F: Allows
	  HMC to run with a restart file.

2011-05-03 03:17  vondele

	* [r11274] cp2k_info.F: Automatic minor version update to 2.2.211

2011-05-02 10:50  tlaino

	* [r11273] cp_ddapc_methods.F: Noam's patch (QMMM) + reset 16 tests

2011-05-02 03:18  vondele

	* [r11270] cp2k_info.F: Automatic minor version update to 2.2.210

2011-05-01 03:18  vondele

	* [r11268] cp2k_info.F: Automatic minor version update to 2.2.209

2011-04-30 03:17  vondele

	* [r11266] cp2k_info.F: Automatic minor version update to 2.2.208

2011-04-29 14:03  urban

	* [r11265] dbcsr_lib/dbcsr_block_access__nametype1_.template,
	  dbcsr_lib/dbcsr_block_access_c.F,
	  dbcsr_lib/dbcsr_block_access_d.F,
	  dbcsr_lib/dbcsr_block_access_s.F,
	  dbcsr_lib/dbcsr_block_access_z.F,
	  dbcsr_lib/dbcsr_block_buffers.F, dbcsr_lib/dbcsr_data_methods.F,
	  dbcsr_lib/dbcsr_iterator_operations.F,
	  dbcsr_lib/dbcsr_transformations.F,
	  dbcsr_lib/dbcsr_work_operations.F, machine.F: Some OpenMP
	  cleanups: use omp walltime when available for CP2K m_walltime,
	  avoids most ATOMIC uses, audit of multi-thread access to shared
	  dbcsr_data_obj structures, and a few other cleanups.

2011-04-29 13:48  vondele

	* [r11264] input_optimize_input.F, optimize_input.F: more options

2011-04-29 12:16  vondele

	* [r11263] cp2k_runs.F: also fix the group size for farming

2011-04-29 11:03  vondele

	* [r11262] input_optimize_input.F, message_passing.F,
	  optimize_input.F: check on group size, and shift average option

2011-04-29 03:18  vondele

	* [r11260] cp2k_info.F: Automatic minor version update to 2.2.207

2011-04-28 14:13  krack

	* [r11259] force_fields_all.F, force_fields_util.F,
	  pair_potential.F: * Avoid overwriting of spline output for
	  nonbonded 1-4 interactions
	  * Align printout

2011-04-28 12:11  ibethune

	* [r11258] machine_aix.F: Report memory usage on AIX/BlueGene
	  correctly

2011-04-28 07:08  urban

	* [r11257] dbcsr_lib/dbcsr_block_buffers.F: Fixes OpenMP memory
	  leak.

2011-04-28 03:18  vondele

	* [r11255] cp2k_info.F: Automatic minor version update to 2.2.206

2011-04-27 16:38  urban

	* [r11254] dbcsr_lib/dbcsr_cuda_memory.F,
	  dbcsr_lib/dbcsr_cuda_methods.F,
	  dbcsr_lib/dbcsr_cuda_operations.F, dbcsr_lib/dbcsr_cuda_types.F,
	  dbcsr_lib/dummy_c_bindings.F: Changes module USEage and
	  preprocessor directives to ensure proper dependency generation.

2011-04-27 12:29  ibethune

	* [r11253] fft_tools.F: Removed MPI calls from within OpenMP
	  parallel regions. Now precomputed and stored in the fft_scratch
	  type

2011-04-27 09:21  urban

	* [r11252] mc_ensembles.F, mc_moves.F, mc_types.F, md_run.F:
	  Prettify.

2011-04-27 09:18  urban

	* [r11251] dbcsr_lib/dbcsr_internal_operations.F: Some CUDA
	  clenaup: splits kernel for different types into separate files,
	  removes dead code.

2011-04-27 03:17  vondele

	* [r11249] cp2k_info.F: Automatic minor version update to 2.2.205

2011-04-26 03:18  vondele

	* [r11246] cp2k_info.F: Automatic minor version update to 2.2.204

2011-04-25 03:17  vondele

	* [r11244] cp2k_info.F: Automatic minor version update to 2.2.203

2011-04-24 03:17  vondele

	* [r11242] cp2k_info.F: Automatic minor version update to 2.2.202

2011-04-23 13:37  mmcgrath

	* [r11241] input_cp2k_motion.F: Also need the routine for the input

2011-04-23 09:34  mmcgrath

	* [r11240] mc_ensembles.F, mc_misc.F, mc_move_control.F,
	  mc_moves.F, mc_types.F, md_run.F: Added the hybrid Monte Carlo
	  move. Initial tests look good, but further tests being done.

2011-04-23 03:18  vondele

	* [r11237] cp2k_info.F: Automatic minor version update to 2.2.201

2011-04-22 12:49  urban

	* [r11236] dbcsr_lib/dbcsr_cuda_memory.F,
	  dbcsr_lib/dbcsr_cuda_methods.F,
	  dbcsr_lib/dbcsr_cuda_operations.F, dbcsr_lib/dbcsr_cuda_types.F:
	  Removes uneeded CPP flag and adds some DBCSR CUDA documentation.

2011-04-22 12:06  urban

	* [r11235] dbcsr_lib/dbcsr_cuda_memory.F,
	  dbcsr_lib/dbcsr_cuda_memory__nametype1_.template,
	  dbcsr_lib/dbcsr_cuda_memory_c.F, dbcsr_lib/dbcsr_cuda_memory_d.F,
	  dbcsr_lib/dbcsr_cuda_memory_i.F, dbcsr_lib/dbcsr_cuda_memory_l.F,
	  dbcsr_lib/dbcsr_cuda_memory_r.F, dbcsr_lib/dbcsr_cuda_memory_z.F,
	  dbcsr_lib/dbcsr_cuda_methods.F,
	  dbcsr_lib/dbcsr_cuda_operations.F,
	  dbcsr_lib/dbcsr_cuda_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_cuda_operations_c.F,
	  dbcsr_lib/dbcsr_cuda_operations_d.F,
	  dbcsr_lib/dbcsr_cuda_operations_i.F,
	  dbcsr_lib/dbcsr_cuda_operations_l.F,
	  dbcsr_lib/dbcsr_cuda_operations_r.F,
	  dbcsr_lib/dbcsr_cuda_operations_z.F,
	  dbcsr_lib/dummy_c_bindings.F: Allows CUDA compilation with
	  compilers having no ISO_C_BINDING module.

2011-04-22 03:18  vondele

	* [r11233] cp2k_info.F: Automatic minor version update to 2.2.200

2011-04-22 02:00  ikuo

	* [r11232] qmmm_util.F: Fix pointer errors from qmmm wall skin.

2011-04-21 21:53  ikuo

	* [r11231] input_cp2k_qmmm.F, qmmm_util.F: allow for variable skins
	  for different dimensions option for qmmm walls

2011-04-21 21:13  urban

	* [r11230] dbcsr_lib/dbcsr_internal_operations.F,
	  dbcsr_lib/dbcsr_machine.F: Adds precise POSIX timing when using
	  CUDA or OMP_GET_WTIME with OpenMP.

2011-04-21 14:03  tlaino

	* [r11229] dbcsr_lib/dbcsr_internal_operations.F: use m_flush
	  instead of FLUSH

2011-04-21 03:17  vondele

	* [r11225] cp2k_info.F: Automatic minor version update to 2.2.199

2011-04-20 22:42  urban

	* [r11224] cp_dbcsr_interface.F, dbcsr_lib/dbcsr_config.F,
	  f77_interface.F, input_cp2k.F: Moves DBCSR config initialization
	  and resolves circular dependency.

2011-04-20 21:06  marcella

	* [r11222] qs_gspace_mixing.F: g-space mixing with spin
	  polarization: mix total density and spin density

2011-04-20 16:28  tlaino

	* [r11220] pme.F, qs_integrate_potential.F, qs_rho0_ggrid.F:
	  prettify + bug fix (Matt)

2011-04-20 14:18  urban

	* [r11219] cp_dbcsr_interface.F, dbcsr_lib/OBJECTDEFS,
	  dbcsr_lib/dbcsr_blas_operations.F, dbcsr_lib/dbcsr_config.F,
	  dbcsr_lib/dbcsr_cuda_memory.F,
	  dbcsr_lib/dbcsr_cuda_memory__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_cuda_memory__nametype1_.template,
	  dbcsr_lib/dbcsr_cuda_memory_c.F, dbcsr_lib/dbcsr_cuda_memory_d.F,
	  dbcsr_lib/dbcsr_cuda_memory_i.F, dbcsr_lib/dbcsr_cuda_memory_l.F,
	  dbcsr_lib/dbcsr_cuda_memory_r.F, dbcsr_lib/dbcsr_cuda_memory_z.F,
	  dbcsr_lib/dbcsr_cuda_methods.F,
	  dbcsr_lib/dbcsr_cuda_methods__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_cuda_methods__nametype1_.template,
	  dbcsr_lib/dbcsr_cuda_methods_c.F,
	  dbcsr_lib/dbcsr_cuda_methods_d.F,
	  dbcsr_lib/dbcsr_cuda_methods_i.F,
	  dbcsr_lib/dbcsr_cuda_methods_l.F,
	  dbcsr_lib/dbcsr_cuda_methods_r.F,
	  dbcsr_lib/dbcsr_cuda_methods_z.F,
	  dbcsr_lib/dbcsr_cuda_operations.F,
	  dbcsr_lib/dbcsr_cuda_operations__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_cuda_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_cuda_operations_c.F,
	  dbcsr_lib/dbcsr_cuda_operations_d.F,
	  dbcsr_lib/dbcsr_cuda_operations_i.F,
	  dbcsr_lib/dbcsr_cuda_operations_l.F,
	  dbcsr_lib/dbcsr_cuda_operations_r.F,
	  dbcsr_lib/dbcsr_cuda_operations_z.F,
	  dbcsr_lib/dbcsr_cuda_types.F, dbcsr_lib/dbcsr_data_methods.F,
	  dbcsr_lib/dbcsr_internal_operations.F,
	  dbcsr_lib/dbcsr_internal_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_internal_operations_c.F,
	  dbcsr_lib/dbcsr_internal_operations_d.F,
	  dbcsr_lib/dbcsr_internal_operations_s.F,
	  dbcsr_lib/dbcsr_internal_operations_z.F,
	  dbcsr_lib/dbcsr_operations.F, dbcsr_lib/dbcsr_ptr_util.F,
	  dbcsr_lib/dbcsr_ptr_util__nametype1_.template,
	  dbcsr_lib/dbcsr_ptr_util_c.F, dbcsr_lib/dbcsr_ptr_util_d.F,
	  dbcsr_lib/dbcsr_ptr_util_s.F, dbcsr_lib/dbcsr_ptr_util_z.F,
	  dbcsr_lib/dbcsr_types.F, dbcsr_lib/dummy_c_bindings.F,
	  dbcsr_tests.F, environment.F, input_cp2k.F: Experimental CUDA
	  support for DBCSR.

2011-04-20 12:54  urban

	* [r11218] cp2k_runs.F, cuda_memory.F, pw_methods.F,
	  pw_methods_cuda.F: Fixes & cleans up existing CUDA code.

2011-04-20 12:33  vondele

	* [r11217] mm_mapping_library.F: bug fix for wrong NR to H mapping

2011-04-20 10:48  marcella

	* [r11213] qs_integrate_potential.F, qs_ks_methods.F,
	  qs_rho0_ggrid.F: bug fix: stress tensor with gapw, one term was
	  missing

2011-04-20 07:29  vondele

	* [r11212] cell_types.F: fix for cell files containing one line
	  (Yannick)

2011-04-20 03:18  vondele

	* [r11210] cp2k_info.F: Automatic minor version update to 2.2.198

2011-04-19 09:54  vondele

	* [r11209] cp_dbcsr_interface.F, dbcsr_lib/dbcsr_operations.F:
	  eps_filter adjustments

2011-04-19 08:05  urban

	* [r11208] cp_dbcsr_interface.F: Corrects INTENT attribute.

2011-04-19 06:57  vondele

	* [r11207] cp_dbcsr_interface.F, dm_ls_scf.F, dm_ls_scf_methods.F,
	  dm_ls_scf_qs.F, dm_ls_scf_types.F, input_cp2k_dft.F: some cleanup
	  and infrastructure for testing of sp code

2011-04-19 06:28  tlaino

	* [r11206] cp_ddapc_forces.F, cp_ddapc_methods.F, cp_ddapc_types.F,
	  cp_ddapc_util.F, ewald_spline_util.F, mathlib.F: speed-up patch
	  nr.1 (Noam) + reset regs

2011-04-19 03:17  vondele

	* [r11203] cp2k_info.F: Automatic minor version update to 2.2.197

2011-04-18 14:00  urban

	* [r11202] cp_dbcsr_interface.F, dbcsr_lib/dbcsr_operations.F,
	  dm_ls_scf_qs.F: Adds operation to fill an existing symmetric
	  matrix with another matrix.
	  
	  The matrix is declared as having no symmetry but should be
	  mathematically symmetric.

2011-04-18 03:18  vondele

	* [r11200] cp2k_info.F: Automatic minor version update to 2.2.196

2011-04-17 03:17  vondele

	* [r11198] cp2k_info.F: Automatic minor version update to 2.2.195

2011-04-16 03:17  vondele

	* [r11196] cp2k_info.F: Automatic minor version update to 2.2.194

2011-04-15 16:08  vondele

	* [r11195] dbcsr_lib/dbcsr_transformations.F: silence debug write

2011-04-15 09:22  urban

	* [r11194] cp_dbcsr_interface.F, dbcsr_lib/dbcsr_data_methods.F,
	  dbcsr_lib/dbcsr_data_methods__nametype1_.template,
	  dbcsr_lib/dbcsr_data_methods_c.F,
	  dbcsr_lib/dbcsr_data_methods_d.F,
	  dbcsr_lib/dbcsr_data_methods_s.F,
	  dbcsr_lib/dbcsr_data_methods_z.F, dbcsr_lib/dbcsr_operations.F,
	  dbcsr_lib/dbcsr_operations__nametype1__.template,
	  dbcsr_lib/dbcsr_operations_c_.F, dbcsr_lib/dbcsr_operations_d_.F,
	  dbcsr_lib/dbcsr_operations_s_.F, dbcsr_lib/dbcsr_operations_z_.F:
	  Adds utility routines for matching scalar types when using
	  mixed-precision
	  calculations.

2011-04-15 08:48  marcella

	* [r11193] xas_methods.F: x,y,z, components of x-ray absorption
	  transition moments not squared in output

2011-04-15 03:17  vondele

	* [r11191] cp2k_info.F: Automatic minor version update to 2.2.193

2011-04-14 21:04  urban

	* [r11190] dm_ls_scf_qs.F: Forgotten file.

2011-04-14 14:34  urban

	* [r11189] cp_dbcsr_interface.F,
	  dbcsr_lib/dbcsr_block_operations.F,
	  dbcsr_lib/dbcsr_mp_operations.F,
	  dbcsr_lib/dbcsr_transformations.F: Rewrite of desymmetrize_deep.
	  
	  Support added for all data types and detransposing transposed
	  blocks. Adds CP2K interface. Removes hack from qs_ls code.

2011-04-14 03:17  vondele

	* [r11187] cp2k_info.F: Automatic minor version update to 2.2.192

2011-04-13 11:42  vondele

	* [r11186] OBJECTDEFS, dm_ls_scf.F, dm_ls_scf_methods.F,
	  dm_ls_scf_qs.F, dm_ls_scf_types.F, input_constants.F,
	  input_cp2k_dft.F: allow for clustering

2011-04-13 10:39  vondele

	* [r11185] cp_dbcsr_interface.F, dbcsr_lib/dbcsr_io.F: allow for a
	  unit number in dbcsr_print

2011-04-13 06:50  marcella

	* [r11184] qs_vxc.F: comment unused code

2011-04-13 03:17  vondele

	* [r11182] cp2k_info.F: Automatic minor version update to 2.2.191

2011-04-12 14:47  tlaino

	* [r11181] force_fields_all.F, force_fields_util.F: bug fix

2011-04-12 03:17  vondele

	* [r11178] cp2k_info.F: Automatic minor version update to 2.2.190

2011-04-11 03:17  vondele

	* [r11176] cp2k_info.F: Automatic minor version update to 2.2.189

2011-04-10 03:17  vondele

	* [r11174] cp2k_info.F: Automatic minor version update to 2.2.188

2011-04-09 03:17  vondele

	* [r11172] cp2k_info.F: Automatic minor version update to 2.2.187

2011-04-08 03:17  vondele

	* [r11170] cp2k_info.F: Automatic minor version update to 2.2.186

2011-04-07 03:18  vondele

	* [r11168] cp2k_info.F: Automatic minor version update to 2.2.185

2011-04-06 07:20  urban

	* [r11167] dbcsr_lib/dbcsr_config.F: Adds missing file.

2011-04-06 03:18  vondele

	* [r11165] cp2k_info.F: Automatic minor version update to 2.2.184

2011-04-05 21:32  urban

	* [r11164] cp2k_runs.F, cp_dbcsr_interface.F, dbcsr_lib/OBJECTDEFS,
	  dbcsr_lib/dbcsr_internal_operations.F, dbcsr_lib/dbcsr_methods.F,
	  dbcsr_lib/dbcsr_operations.F, dbcsr_lib/dbcsr_plasma_interface.F,
	  dbcsr_lib/dbcsr_ptr_util__nametype1_.template,
	  dbcsr_lib/dbcsr_ptr_util_c.F, dbcsr_lib/dbcsr_ptr_util_d.F,
	  dbcsr_lib/dbcsr_ptr_util_s.F, dbcsr_lib/dbcsr_ptr_util_z.F,
	  input_cp2k.F: DBCSR configuration support.
	  
	  Adds configuration support for DBCSR options with a few
	  preliminary options. Adds CP2K input section for configuring
	  DBCSR and adds regtests to test several options.

2011-04-05 14:34  urban

	* [r11163] dbcsr_lib/dbcsr_ptr_util.F,
	  dbcsr_lib/dbcsr_ptr_util__nametype1_.template,
	  dbcsr_lib/dbcsr_ptr_util_c.F, dbcsr_lib/dbcsr_ptr_util_d.F,
	  dbcsr_lib/dbcsr_ptr_util_s.F, dbcsr_lib/dbcsr_ptr_util_z.F: Skip
	  copies/zeros for 0-length arrays.

2011-04-05 10:36  urban

	* [r11162] cp_dbcsr_interface.F, dbcsr_lib/dbcsr_data_methods.F,
	  dbcsr_lib/dbcsr_index_operations.F,
	  dbcsr_lib/dbcsr_internal_operations.F, dbcsr_lib/dbcsr_methods.F,
	  dbcsr_lib/dbcsr_operations.F, dbcsr_lib/dbcsr_ptr_util.F,
	  dbcsr_lib/dbcsr_ptr_util__nametype1_.template,
	  dbcsr_lib/dbcsr_ptr_util_c.F, dbcsr_lib/dbcsr_ptr_util_d.F,
	  dbcsr_lib/dbcsr_ptr_util_s.F, dbcsr_lib/dbcsr_ptr_util_z.F,
	  dbcsr_lib/dbcsr_transformations.F, dbcsr_lib/dbcsr_types.F,
	  dbcsr_lib/dbcsr_work_operations.F: Introduces changes to support
	  more special memory types.
	  
	  Multiple memory types can be used instead of a single "special"
	  MPI
	  memory type. The DBCSR matrix may have different data and index
	  memory types. New routines for managing special memory for
	  greater
	  code-sharing.

2011-04-05 03:18  vondele

	* [r11159] cp2k_info.F: Automatic minor version update to 2.2.183

2011-04-03 03:18  vondele

	* [r11157] cp2k_info.F: Automatic minor version update to 2.2.181

2011-04-02 03:17  vondele

	* [r11155] cp2k_info.F: Automatic minor version update to 2.2.180

2011-04-01 09:00  vondele

	* [r11154] dbcsr_lib/dbcsr_internal_operations.F: improved bound
	  for the max number of blocks

2011-04-01 07:52  marcella

	* [r11152] qs_mo_types.F: bug fix

2011-04-01 03:17  vondele

	* [r11150] cp2k_info.F: Automatic minor version update to 2.2.179

2011-03-31 18:48  vondele

	* [r11149] qs_neighbor_lists.F: improved safe guard

2011-03-31 10:25  krack

	* [r11148] force_fields_input.F: Fix error check. 2 regtests reset.

2011-03-31 09:02  krack

	* [r11147] fist_intra_force.F, force_fields_all.F,
	  force_fields_input.F, input_cp2k_mm.F, shell_potential_types.F:
	  Non-harmonic core-shell spring potential. 1 regtest input added.

2011-03-31 03:17  vondele

	* [r11145] cp2k_info.F: Automatic minor version update to 2.2.178

2011-03-30 12:29  tlaino

	* [r11144] qs_resp.F: bug fix

2011-03-30 11:49  krack

	* [r11143] md_conserved_quantities.F, md_energies.F: Consider the
	  first energy as reference energy for the conserved quantity at MD
	  startup, if not explicitly specified in the input.
	  Less cryptic output label.

2011-03-30 10:01  tlaino

	* [r11142] qmmm_util.F: print when coordinates are translated (if
	  requested)

2011-03-30 09:16  krack

	* [r11141] qs_resp.F: prettify

2011-03-30 06:38  tlaino

	* [r11140] input_cp2k_resp.F, qs_resp.F: redefine the box used for
	  fitting (Daniele)

2011-03-30 03:17  vondele

	* [r11138] cp2k_info.F: Automatic minor version update to 2.2.177

2011-03-29 08:39  tlaino

	* [r11137] atom_types.F: not needed

2011-03-29 05:37  tlaino

	* [r11136] qs_resp.F: checks for unimplemented

2011-03-29 05:13  tlaino

	* [r11135] qs_resp.F: bug fix (when using QM/MM)

2011-03-29 03:17  vondele

	* [r11133] cp2k_info.F: Automatic minor version update to 2.2.176

2011-03-28 19:26  urban

	* [r11132] dbcsr_lib/dbcsr_internal_operations.F: Resets FLOP count
	  for each local multiplication.

2011-03-28 14:10  urban

	* [r11130] dbcsr_lib/dbcsr_internal_operations.F: Bugfix.

2011-03-28 13:18  vondele

	* [r11129] dbcsr_lib/dbcsr_internal_operations.F: implement
	  rehashing and use smaller initial hash table size

2011-03-28 12:59  urban

	* [r11128] cp_dbcsr_interface.F, dbcsr_lib/dbcsr_operations.F:
	  Fixes memory leak. Removes debugging print.

2011-03-28 10:49  urban

	* [r11126] cp_dbcsr_interface.F, dbcsr_lib/OBJECTDEFS,
	  dbcsr_lib/dbcsr_block_operations.F,
	  dbcsr_lib/dbcsr_block_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_block_operations_c.F,
	  dbcsr_lib/dbcsr_block_operations_d.F,
	  dbcsr_lib/dbcsr_block_operations_s.F,
	  dbcsr_lib/dbcsr_block_operations_z.F,
	  dbcsr_lib/dbcsr_dist_operations.F,
	  dbcsr_lib/dbcsr_index_operations.F,
	  dbcsr_lib/dbcsr_internal_operations.F,
	  dbcsr_lib/dbcsr_internal_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_internal_operations_c.F,
	  dbcsr_lib/dbcsr_internal_operations_d.F,
	  dbcsr_lib/dbcsr_internal_operations_s.F,
	  dbcsr_lib/dbcsr_internal_operations_z.F, dbcsr_lib/dbcsr_io.F,
	  dbcsr_lib/dbcsr_methods.F, dbcsr_lib/dbcsr_operations.F,
	  dbcsr_lib/dbcsr_plasma_interface.F,
	  dbcsr_lib/dbcsr_transformations.F, dbcsr_lib/dbcsr_types.F,
	  dbcsr_lib/dbcsr_util.F, dbcsr_lib/dbcsr_work_operations.F,
	  dbcsr_lib/smm.F: Updates local multiplication based on
	  hierarchical multiplication of submatrices.
	  
	  All matrices are now normalized to be fully non-transposed before
	  multiplication. Also, scaling and cropping is now part of
	  pre-processing. CP2K now matches matrices if the dimensions are
	  incompatible.
	  
	  Conversion to partially dense matrices is supported again and
	  with better support for threads.
	  
	  Adds support for libsmm small block multiplication.
	  
	  Better separation of data multiplication drivers (BLAS, libsmm,
	  compiler, PLASMA).

2011-03-28 03:17  vondele

	* [r11124] cp2k_info.F: Automatic minor version update to 2.2.175

2011-03-27 03:18  vondele

	* [r11122] cp2k_info.F: Automatic minor version update to 2.2.174

2011-03-26 04:18  vondele

	* [r11120] cp2k_info.F: Automatic minor version update to 2.2.173

2011-03-25 04:18  vondele

	* [r11118] cp2k_info.F: Automatic minor version update to 2.2.172

2011-03-24 04:18  vondele

	* [r11116] cp2k_info.F: Automatic minor version update to 2.2.171

2011-03-23 22:52  krack

	* [r11115] extended_system_init.F, input_cp2k_binary_restarts.F,
	  input_cp2k_restarts.F, thermostat_methods.F: * Binary restart for
	  shell thermostats
	  * 4 new regtest inputs
	  * In principle the SAVE_MEM feature has now become obsolete

2011-03-23 04:17  vondele

	* [r11113] cp2k_info.F: Automatic minor version update to 2.2.170

2011-03-22 04:17  vondele

	* [r11111] cp2k_info.F: Automatic minor version update to 2.2.169

2011-03-21 04:17  vondele

	* [r11109] cp2k_info.F: Automatic minor version update to 2.2.168

2011-03-20 04:18  vondele

	* [r11107] cp2k_info.F: Automatic minor version update to 2.2.167

2011-03-19 04:17  vondele

	* [r11105] cp2k_info.F: Automatic minor version update to 2.2.166

2011-03-18 15:00  vondele

	* [r11103] admm_methods.F, dm_ls_scf.F, qs_vxc.F: prettifix

2011-03-18 04:17  vondele

	* [r11101] cp2k_info.F: Automatic minor version update to 2.2.165

2011-03-17 15:44  marcella

	* [r11100] admm_methods.F: occupation for the admm orbitals

2011-03-17 12:05  marcella

	* [r11098] qs_initial_guess.F, qs_vxc.F: better restart with
	  fractional occupation numbers

2011-03-17 04:18  vondele

	* [r11096] cp2k_info.F: Automatic minor version update to 2.2.164

2011-03-16 15:41  krack

	* [r11095] input_cp2k_restarts.F: * Bug fix: nullify pointer,
	  forgotten IOSTAT check
	  * 3 regtest inputs added to check the switching from ASCII to
	  binary restart file

2011-03-16 09:46  krack

	* [r11094] dft_plus_u.F: Bug fix for spin-polarised calculations, 1
	  regtest reset

2011-03-16 04:17  vondele

	* [r11092] cp2k_info.F: Automatic minor version update to 2.2.163

2011-03-15 16:31  krack

	* [r11091] atomic_kind_types.F, dft_plus_u.F, input_cp2k_subsys.F:
	  * Enable automatic U ramping with DFT+U
	  * 2 new regtest inputs added

2011-03-15 08:26  tlaino

	* [r11088] input_cp2k_qmmm.F, qmmm_gpw_energy.F: adding stride
	  option to dump cube file

2011-03-15 04:17  vondele

	* [r11086] cp2k_info.F: Automatic minor version update to 2.2.162

2011-03-14 22:11  marcella

	* [r11085] qs_environment.F, qs_mo_types.F: make pretty

2011-03-14 22:10  marcella

	* [r11084] qs_mo_types.F: bug fix

2011-03-14 16:48  marcella

	* [r11079] environment.F, input_cp2k_dft.F, qs_environment.F,
	  qs_ks_methods.F, qs_mo_types.F, scf_control_types.F: smearing +
	  lsd: by default one common Fermi level is computed for spin up
	  and spin down, thus allowing not integer numbers of electron per
	  spin channel (but always keeping an integer and constant total
	  number of electrons). To force a given difference in number of
	  electrons between spin up and spin down, when smearing is active,
	  use the keyword FIXED_MAGNETIC_MOMENT of section SMEAR. This
	  difference does not need to be an integer.

2011-03-14 04:18  vondele

	* [r11074] cp2k_info.F: Automatic minor version update to 2.2.161

2011-03-13 04:18  vondele

	* [r11072] cp2k_info.F: Automatic minor version update to 2.2.160

2011-03-12 04:17  vondele

	* [r11070] cp2k_info.F: Automatic minor version update to 2.2.159

2011-03-11 04:17  vondele

	* [r11068] cp2k_info.F: Automatic minor version update to 2.2.158

2011-03-10 04:17  vondele

	* [r11066] cp2k_info.F: Automatic minor version update to 2.2.157

2011-03-09 04:17  vondele

	* [r11064] cp2k_info.F: Automatic minor version update to 2.2.156

2011-03-08 19:52  marcella

	* [r11063] cp_ddapc.F, qs_ks_methods.F, qs_ks_qmmm_methods.F:
	  pretty

2011-03-08 19:40  marcella

	* [r11062] input_cp2k_dft.F, qs_ks_methods.F, qs_ks_qmmm_methods.F,
	  qs_ks_scp_methods.F: some more cleaning of qs_ks_methods

2011-03-08 15:49  tlaino

	* [r11061] cp_ddapc.F, hfx_admm_utils.F, qs_ks_methods.F: prettify

2011-03-08 10:13  marcella

	* [r11060] cp_control_types.F, cp_control_utils.F, cp_ddapc.F,
	  qs_ks_methods.F, qs_vxc.F: some more cleaning of qs_ks_methods

2011-03-08 04:17  vondele

	* [r11058] cp2k_info.F: Automatic minor version update to 2.2.155

2011-03-07 12:05  jgh

	* [r11057] atom_fit.F, atom_output.F, atom_utils.F: Pseudopotential
	  and basis set optimization: some cleaning and improvements.

2011-03-07 09:22  marcella

	* [r11056] hfx_admm_utils.F, qs_ks_methods.F: some more cleaning of
	  qs_ks_methods

2011-03-07 04:18  vondele

	* [r11054] cp2k_info.F: Automatic minor version update to 2.2.154

2011-03-06 22:17  marcella

	* [r11053] OBJECTDEFS, hfx_admm_utils.F, qs_ks_methods.F: some more
	  cleaning of qs_ks_methods

2011-03-06 21:45  tlaino

	* [r11052] harris_force.F, harris_functional.F, mc_types.F,
	  qs_ks_methods.F, qs_linres_epr_nablavks.F, qs_vxc.F,
	  xc_adiabatic_utils.F: prettify

2011-03-06 04:18  vondele

	* [r11050] cp2k_info.F: Automatic minor version update to 2.2.153

2011-03-05 12:25  marcella

	* [r11049] OBJECTDEFS, harris_force.F, harris_functional.F,
	  qs_energy_types.F, qs_ks_methods.F, qs_linres_epr_nablavks.F,
	  qs_linres_op.F, qs_scf.F, qs_scf_post_gpw.F, qs_vxc.F,
	  xc_adiabatic_utils.F: some cleaning of the qs_ks_methods module

2011-03-05 04:17  vondele

	* [r11047] cp2k_info.F: Automatic minor version update to 2.2.152

2011-03-04 12:56  mmcgrath

	* [r11045] mc_types.F: Added checks for some input values requiring
	  values for each type of molecule.

2011-03-04 11:17  krack

	* [r11044] input_cp2k_restarts.F, motion_utils.F, particle_types.F:
	  No need to update the external COORD section when a binary
	  restart file is written

2011-03-04 04:18  vondele

	* [r11042] cp2k_info.F: Automatic minor version update to 2.2.151

2011-03-03 16:55  krack

	* [r11041] thermostat_mapping.F: Further speedup for the
	  initialisation with MASSIVE thermostats by using a binary search.

2011-03-03 15:00  krack

	* [r11040] extended_system_mapping.F, thermostat_mapping.F: *
	  Quadratically scaling loop removed in the startup for MASSIVE
	  thermostats.
	  This loop was an annoying bottleneck for systems with a large
	  number of atoms,
	  e.g. consuming ~2400s for a 768000 atom system with a massive
	  thermostat instead of a few seconds.
	  * More timers added

2011-03-03 07:30  krack

	* [r11039] extended_system_init.F: Missing IMPLICIT NONE added.
	  More timers added for a better traceback.

2011-03-03 04:17  vondele

	* [r11037] cp2k_info.F: Automatic minor version update to 2.2.150

2011-03-02 15:25  vondele

	* [r11036] hfx_load_balance_methods.F: Added new load balancing
	  routine (experimental) for HFX. [Michael Steinlechner]

2011-03-02 04:17  vondele

	* [r11034] cp2k_info.F: Automatic minor version update to 2.2.149

2011-03-01 10:05  krack

	* [r11033] extended_system_init.F, input_cp2k_binary_restarts.F,
	  input_cp2k_restarts.F, md_run.F, termination.F,
	  thermostat_methods.F: Write also Nose thermostat information to
	  the binary restart file, if SPLIT_RESTART_FILE is requested.

2011-03-01 04:18  vondele

	* [r11031] cp2k_info.F: Automatic minor version update to 2.2.148

2011-02-28 04:17  vondele

	* [r11029] cp2k_info.F: Automatic minor version update to 2.2.147

2011-02-27 04:17  vondele

	* [r11027] cp2k_info.F: Automatic minor version update to 2.2.146

2011-02-26 04:18  vondele

	* [r11025] cp2k_info.F: Automatic minor version update to 2.2.145

2011-02-25 13:54  krack

	* [r11024] csvr_system_mapping.F, force_fields_input.F,
	  linear_systems.F, mc_move_control.F, mc_moves.F, mc_run.F,
	  mc_types.F, preconditioner.F, qs_collocate_density.F,
	  qs_conductivity.F, qs_energy_types.F, qs_force.F,
	  qs_force_types.F, qs_grid_atom.F, qs_harmonics_atom.F,
	  qs_initial_guess.F, qs_integrate_potential.F, qs_interactions.F,
	  qs_linres_atom_current.F, qs_linres_current.F,
	  qs_linres_current_utils.F, qs_linres_epr_utils.F,
	  qs_linres_methods.F, qs_linres_module.F, qs_linres_nmr_utils.F,
	  qs_loc_methods.F, qs_loc_utils.F, qs_mo_methods.F, qs_ot.F,
	  qs_ot_minimizer.F, qs_ot_scf.F, qs_ot_types.F,
	  qs_rho_atom_types.F, qs_scf.F, qs_scf_methods.F,
	  qs_scf_post_gpw.F, qs_tddfpt_eigensolver.F, qs_tddfpt_utils.F,
	  qs_util.F, realspace_grid_types.F, scf_control_types.F,
	  scp_coeff_types.F, scp_density_methods.F, scp_energy_types.F,
	  scp_force_types.F, spherical_harmonics.F, spme.F, termination.F,
	  xc_cs1.F: Getting rid of old/wrong stop_program calls (finished)

2011-02-25 12:48  tlaino

	* [r11023] ai_onecenter.F, beta_gamma_psi.F, cube_utils.F, dgs.F,
	  eigenvalueproblems.F, ep_methods.F, erf_fn.F, input_cp2k_atom.F,
	  lebedev.F, linear_systems.F, machine_nag.F, mc_coordinates.F,
	  mc_misc.F, mc_types.F, pw_grid_info.F, pw_grids.F,
	  pw_poisson_types.F, qs_dftb_coulomb.F, qs_tddfpt_utils.F,
	  scp_coeff_types.F, scp_diis_utils.F, scp_rho_types.F,
	  scp_rspw_types.F, sto_ng.F, xas_methods.F, xc.F,
	  xray_diffraction.F: minor cleans

2011-02-25 04:18  vondele

	* [r11020] cp2k_info.F: Automatic minor version update to 2.2.144

2011-02-25 00:40  tlaino

	* [r11019] ai_onecenter.F, bibliography.F, cp_array_utils.F,
	  fermi_utils.F, gamma.F, header.F, hfx_contract_block.F,
	  lebedev.F, lgrid_types.F, linear_systems.F, memory_utilities.F,
	  periodic_table.F, powell.F, qmmm_gaussian_data.F,
	  reference_manager.F, scp_energy_types.F, scp_force_types.F,
	  util.F: re-adding the cp_common_uses.h from where it has been
	  removed

2011-02-25 00:02  tlaino

	* [r11017] dgs.F, eigenvalueproblems.F, ewald_pw_methods.F,
	  fft_tools.F, fparser.F, linear_systems.F, mathlib.F, mulliken.F,
	  pair_potential_util.F, preconditioner.F, pw_grids.F,
	  scp_coeff_types.F, splines_methods.F, structure_factors.F,
	  xc_exchange_gga.F, xc_functionals_utilities.F, xc_ke_gga.F,
	  xc_perdew_wang.F, xc_perdew_zunger.F: using the same convention
	  for routineN

2011-02-24 20:08  krack

	* [r11016] force_fields.F, force_fields_input.F,
	  force_fields_util.F, fparser.F, gamma.F, gle_system_dynamics.F,
	  hartree_local_methods.F, integrator.F, lebedev.F,
	  linear_systems.F, mathlib.F, md_conserved_quantities.F,
	  mixed_energy_types.F, mol_force.F, mulliken.F, orbital_symbols.F,
	  pair_potential_util.F, particle_types.F, periodic_table.F, pme.F,
	  preconditioner.F, pw_grids.F, pw_methods.F, thermostat_mapping.F:
	  Getting rid of old/wrong stop_program calls (3rd stage)

2011-02-24 15:00  krack

	* [r11013] atomic_charges.F, cube_utils.F, dg_rho0_types.F, dgs.F,
	  eigenvalueproblems.F, environment.F, ewald_pw_types.F,
	  extended_system_init.F, extended_system_mapping.F,
	  external_potential_types.F, fft_tools.F, fist_energy_types.F,
	  fist_neighbor_lists.F, force_fields_all.F, s_square_methods.F,
	  task_list_methods.F, thermostat_mapping.F, thermostat_utils.F,
	  topology_connectivity_util.F, topology_constraint_util.F,
	  topology_generate_util.F, topology_psf.F, topology_util.F,
	  topology_xyz.F, velocity_verlet_control.F, xas_methods.F,
	  xc_cs1.F, xc_exchange_gga.F, xc_functionals_utilities.F,
	  xc_ke_gga.F, xc_pade.F, xc_perdew_wang.F, xc_perdew_zunger.F:
	  Getting rid of old/wrong stop_program calls (2nd stage)

2011-02-24 12:06  krack

	* [r11012] atomic_charges.F, cell_types.F, colvar_methods.F,
	  constraint_util.F, cp_blacs_env.F, cp_control_utils.F,
	  cp_dbcsr_operations.F, cp_dbcsr_output.F, cp_fm_basic_linalg.F,
	  cp_parser_inpp_methods.F, csvr_system_init.F,
	  csvr_system_mapping.F, topology.F: Getting rid of old/wrong
	  stop_program calls (1st stage)

2011-02-24 04:18  vondele

	* [r11010] cp2k_info.F: Automatic minor version update to 2.2.143

2011-02-23 20:38  krack

	* [r11009] input_cp2k_check.F: Fix for substring out-of-bounds
	  error

2011-02-23 19:31  krack

	* [r11008] OBJECTDEFS, bfgs_optimizer.F, bsse.F, cg_optimizer.F,
	  cg_utils.F, cp2k.F, cp2k_shell.F, cp_error_handling.F,
	  cp_external_control.F, cp_files.F, cp_lbfgs_geo.F,
	  cp_log_handling.F, cp_subsys_types.F, force_fields_all.F,
	  helium_sampling.F, input_cp2k.F, input_cp2k_binary_restarts.F,
	  input_cp2k_check.F, input_cp2k_motion.F, input_cp2k_restarts.F,
	  input_keyword_types.F, input_parsing.F, input_section_types.F,
	  mc_ensembles.F, md_run.F, md_vel_utils.F, neb_methods.F,
	  pint_methods.F, qs_localization_methods.F, qs_scf.F,
	  rt_propagation.F, termination.F, topology.F, xas_methods.F,
	  xas_tp_scf.F: * Optional splitting of the CP2K restart file
	  enabled. This allows that
	  selected input sections, which are growing with the number of
	  atoms
	  in the system, are written to another restart file in binary
	  format
	  instead of the default restart file in human readable ASCII
	  format.
	  This split of the restart file may provide significant memory
	  savings
	  and an accelerated I/O for systems with a very large number of
	  atoms.
	  Currently, only the COORD and VELOCITY sections can be written in
	  binary format. The sections for massive thermostats are not yet
	  included (to be done).
	  * New MOUDULE file input_cp2k_binary_restarts.F added
	  * MODULE termination revised:
	  (1) external_controls moved from MODULE termination to the new
	  MODULE file
	  cp_external_controls to keep MODULE termination low-level
	  (2) specific stop_ routines added which allow a low-level program
	  termination
	  with a detailed error recovery.
	  * MODULE cp_files revised:
	  (1) enhanced error recovery
	  (2) some minor bugs fixed
	  (3) File preconnection managemant added
	  * 16 new regtest inputs added for binary restart testing

2011-02-23 18:25  tlaino

	* [r11007] input_cp2k_free_energy.F, metadynamics.F,
	  metadynamics_types.F, metadynamics_utils.F: added a minimum
	  intermeta step counter: this fixes the strange behavior for
	  min_disp as
	  reported by Pablo. The original behavior is still preserved by
	  the default values.

2011-02-23 04:18  vondele

	* [r11005] cp2k_info.F: Automatic minor version update to 2.2.142

2011-02-22 16:59  tlaino

	* [r11004] qmmm_init.F: unimplemented feature

2011-02-22 16:59  tlaino

	* [r11003] topology_generate_util.F: prettify

2011-02-22 04:17  vondele

	* [r11001] cp2k_info.F: Automatic minor version update to 2.2.141

2011-02-21 06:14  tlaino

	* [r11000] topology_generate_util.F: bug fix

2011-02-21 04:18  vondele

	* [r10998] cp2k_info.F: Automatic minor version update to 2.2.140

2011-02-20 04:18  vondele

	* [r10996] cp2k_info.F: Automatic minor version update to 2.2.139

2011-02-19 04:18  vondele

	* [r10994] cp2k_info.F: Automatic minor version update to 2.2.138

2011-02-18 04:18  vondele

	* [r10992] cp2k_info.F: Automatic minor version update to 2.2.137

2011-02-17 04:18  vondele

	* [r10990] cp2k_info.F: Automatic minor version update to 2.2.136

2011-02-16 14:29  krack

	* [r10989] cluster_methods.F, cp_cfm_diag.F, cp_dbcsr_operations.F,
	  cp_dbcsr_xlat.F, cube_utils.F, dgs.F, distribution_methods.F,
	  et_coupling.F, ewald_pw_methods.F, ewalds.F, fft_tools.F,
	  fist_energy_types.F, gaussian_gridlevels.F, library_tests.F,
	  mc_misc.F, mc_run.F, memory_utilities.F, molecular_states.F,
	  preconditioner.F, qs_collocate_density.F, qs_energy_types.F,
	  qs_environment.F, qs_force.F, qs_force_types.F,
	  qs_integrate_potential.F, qs_interactions.F,
	  qs_linres_epr_nablavks.F, qs_local_rho_types.F,
	  qs_neighbor_list_types.F, qs_oce_types.F, qs_rho0_ggrid.F,
	  qs_rho0_methods.F, qs_tddfpt_types.F, qs_util.F,
	  reallocate_1.f90, reallocate_2.f90, reallocate_3.f90,
	  reallocate_4.f90, reallocate_5.f90, scp_density_methods.F,
	  scp_diis_utils.F, scp_energy_types.F, scp_force_types.F,
	  scp_hartree_1center.F, spherical_harmonics.F, splines_methods.F,
	  structure_factors.F, task_list_methods.F, termination.F: *
	  Getting rid of old stop_memory routine
	  * All buggy uses of new routine fixed
	  * Minimize allocation size for work array in reallocate

2011-02-16 04:18  vondele

	* [r10987] cp2k_info.F: Automatic minor version update to 2.2.135

2011-02-15 04:18  vondele

	* [r10985] cp2k_info.F: Automatic minor version update to 2.2.134

2011-02-14 13:31  ibethune

	* [r10984] dbcsr_lib/dbcsr_internal_operations.F: Fix intermittent
	  bug - column map access not thread-safe (thanks Urban!)

2011-02-14 04:18  vondele

	* [r10982] cp2k_info.F: Automatic minor version update to 2.2.133

2011-02-13 04:18  vondele

	* [r10980] cp2k_info.F: Automatic minor version update to 2.2.132

2011-02-12 15:37  tlaino

	* [r10978] OBJECTDEFS, colvar_methods.F, colvar_types.F,
	  f77_interface.F, force_env_methods.F, force_env_utils.F,
	  input_cp2k_colvar.F, md_vel_utils.F, mixed_environment_utils.F:
	  allow the usage of any combination of the energies in a MIXED_ENV
	  as possible collective variable: inspired by the request of Peter
	  for using IP (ionization potential) as CV. This allows an
	  infinite combination of energy functions - while propagating the
	  EOM on just a single Hamiltonian (see example committed).

2011-02-12 04:17  vondele

	* [r10976] cp2k_info.F: Automatic minor version update to 2.2.131

2011-02-11 04:18  vondele

	* [r10973] cp2k_info.F: Automatic minor version update to 2.2.130

2011-02-10 13:06  fschiff

	* [r10972] cp_cfm_basic_linalg.F: bug

2011-02-10 12:26  fschiff

	* [r10971] cp_cfm_basic_linalg.F: fixing same bug in different
	  place

2011-02-10 10:28  krack

	* [r10968] qs_efield_berry.F, qs_period_efield_types.F: prettify

2011-02-10 10:22  fschiff

	* [r10967] cp_cfm_basic_linalg.F: bug fix to get the correct sign
	  of the determinant

2011-02-10 08:42  fschiff

	* [r10966] qs_period_efield_types.F: make type public for g95

2011-02-10 08:29  fschiff

	* [r10965] qs_period_efield_types.F: missing type file

2011-02-10 08:24  fschiff

	* [r10964] qs_efield_berry.F: better to use cvs add for new
	  routines

2011-02-10 08:15  fschiff

	* [r10963] OBJECTDEFS: forgot to add the new routines. Sorry for
	  that

2011-02-10 08:12  fschiff

	* [r10962] OBJECTDEFS: forgot to add the new routines. Sorry for
	  that

2011-02-10 07:57  fschiff

	* [r10961] ai_moments.F, cp_cfm_basic_linalg.F, cp_control_types.F,
	  cp_control_utils.F, cp_fm_basic_linalg.F, input_cp2k_dft.F,
	  qs_environment_types.F, qs_ks_methods.F, qs_moments.F,
	  rt_make_propagators.F, rt_matrix_exp.F: adding possibilty for
	  static, periodic electric fields in DFT calculations using Berry
	  phase

2011-02-10 04:18  vondele

	* [r10959] cp2k_info.F: Automatic minor version update to 2.2.129

2011-02-09 15:33  krack

	* [r10958] input_cp2k_restarts.F: bugfix for COORD section dump
	  with scaled coordinates

2011-02-09 04:18  vondele

	* [r10956] cp2k_info.F: Automatic minor version update to 2.2.128

2011-02-08 10:28  krack

	* [r10955] input_cp2k_restarts.F, input_cp2k_subsys.F, topology.F,
	  topology_cp2k.F: Allow proper restart with an external &COORD
	  section (only relevant for COORD_FILE_FORMAT cp2k)

2011-02-08 04:18  vondele

	* [r10953] cp2k_info.F: Automatic minor version update to 2.2.127

2011-02-07 19:45  vondele

	* [r10952] qs_scf_post_gpw.F: fix eigenvalues for the admm/pdos
	  combination.

2011-02-07 04:18  vondele

	* [r10950] cp2k_info.F: Automatic minor version update to 2.2.126

2011-02-06 04:18  vondele

	* [r10948] cp2k_info.F: Automatic minor version update to 2.2.125

2011-02-05 04:17  vondele

	* [r10946] cp2k_info.F: Automatic minor version update to 2.2.124

2011-02-04 12:49  urban

	* [r10944] dbcsr_lib/dbcsr_operations.F: Bugfix (did not affect
	  CP2K): complex matrix is correctly transposed.

2011-02-04 04:18  vondele

	* [r10942] cp2k_info.F: Automatic minor version update to 2.2.123

2011-02-03 04:18  vondele

	* [r10940] cp2k_info.F: Automatic minor version update to 2.2.122

2011-02-02 04:18  vondele

	* [r10937] cp2k_info.F: Automatic minor version update to 2.2.121

2011-02-01 04:18  vondele

	* [r10934] cp2k_info.F: Automatic minor version update to 2.2.120

2011-01-31 17:24  tlaino

	* [r10933] barostat_types.F, input_cp2k_barostats.F,
	  input_cp2k_colvar.F, integrator.F, integrator_utils.F: enable
	  constraints on the cell for NPT_F

2011-01-31 15:45  krack

	* [r10932] qs_mo_types.F, qs_scf_diagonalization.F: * enable
	  relax_multip also for OTdiag
	  * bug fix for OTdiag with smear
	  * one regtest added and one reset

2011-01-31 07:52  vondele

	* [r10931] fft_lib/fft_kinds.F: fix compilation with __FFTMKL
	  (Jiang, Hao)

2011-01-31 04:18  vondele

	* [r10929] cp2k_info.F: Automatic minor version update to 2.2.119

2011-01-30 04:17  vondele

	* [r10927] cp2k_info.F: Automatic minor version update to 2.2.118

2011-01-29 04:18  vondele

	* [r10924] cp2k_info.F: Automatic minor version update to 2.2.117

2011-01-28 10:57  vondele

	* [r10922] preconditioner.F, qs_dftb_matrices.F, qs_ks_methods.F,
	  qs_mo_methods.F, qs_ot.F, qs_ot_eigensolver.F, se_fock_matrix.F:
	  some cleanup

2011-01-28 04:18  vondele

	* [r10920] cp2k_info.F: Automatic minor version update to 2.2.116

2011-01-27 21:23  vondele

	* [r10919] preconditioner.F, qs_ot.F, qs_ot_eigensolver.F: cleanup

2011-01-27 21:21  krack

	* [r10918] qs_mo_types.F: Fix out-of-bounds runtime error

2011-01-27 19:51  vondele

	* [r10917] qs_mo_methods.F: remove unused subroutine

2011-01-27 16:14  krack

	* [r10916] cp_control_types.F, cp_control_utils.F,
	  cp_error_handling.F, cp_log_handling.F, input_cp2k_dft.F,
	  qs_environment.F, qs_mo_types.F, qs_scf_diagonalization.F: *
	  Option RELAX_MULTIPLICITY added. It allows the dynamic change of
	  multiplicity during a UKS calculation if diagonalization with
	  ADDED_MOS is used
	  * Routine print_message revised

2011-01-27 04:18  vondele

	* [r10914] cp2k_info.F: Automatic minor version update to 2.2.115

2011-01-26 10:11  vondele

	* [r10911] force_env_methods.F, input_cp2k_restarts.F,
	  md_energies.F, md_vel_utils.F: some ref_cell cleanup

2011-01-26 04:17  vondele

	* [r10909] cp2k_info.F: Automatic minor version update to 2.2.114

2011-01-25 16:33  tlaino

	* [r10908] cp2k_shell.F: bug fix

2011-01-25 04:17  vondele

	* [r10906] cp2k_info.F: Automatic minor version update to 2.2.113

2011-01-24 04:17  vondele

	* [r10904] cp2k_info.F: Automatic minor version update to 2.2.112

2011-01-23 04:17  vondele

	* [r10902] cp2k_info.F: Automatic minor version update to 2.2.111

2011-01-22 04:17  vondele

	* [r10900] cp2k_info.F: Automatic minor version update to 2.2.110

2011-01-21 04:17  vondele

	* [r10898] cp2k_info.F: Automatic minor version update to 2.2.109

2011-01-20 23:16  tlaino

	* [r10897] force_fields_all.F: bug fix

2011-01-20 04:17  vondele

	* [r10895] cp2k_info.F: Automatic minor version update to 2.2.108

2011-01-19 08:38  marcella

	* [r10892] qs_linres_atom_current.F: bug fix: check for associated
	  pointer

2011-01-19 08:07  marcella

	* [r10891] qs_ks_atom.F, qs_rho_atom_methods.F: check for
	  associated pointer

2011-01-19 04:17  vondele

	* [r10889] cp2k_info.F: Automatic minor version update to 2.2.107

2011-01-18 04:17  vondele

	* [r10886] cp2k_info.F: Automatic minor version update to 2.2.106

2011-01-17 16:50  krack

	* [r10885] OBJECTDEFS, atoms_input.F, fist_force.F,
	  input_constants.F, input_cp2k_subsys.F, topology.F,
	  topology_coordinate_util.F, topology_cp2k.F: * Optionally read
	  CP2K COORD section from an external file
	  * Allow to disable all exclusion list for Fist

2011-01-17 04:18  vondele

	* [r10883] cp2k_info.F: Automatic minor version update to 2.2.105

2011-01-16 04:18  vondele

	* [r10881] cp2k_info.F: Automatic minor version update to 2.2.104

2011-01-15 04:18  vondele

	* [r10879] cp2k_info.F: Automatic minor version update to 2.2.103

2011-01-14 04:18  vondele

	* [r10877] cp2k_info.F: Automatic minor version update to 2.2.102

2011-01-13 20:19  vondele

	* [r10876] cp_dbcsr_interface.F: remove unused bogus function

2011-01-13 07:30  krack

	* [r10875] input_cp2k_restarts.F: * Speedup atomic coordinate dump
	  for large systems by reducing the number of string operations
	  * Optionally add molecule number

2011-01-13 04:18  vondele

	* [r10873] cp2k_info.F: Automatic minor version update to 2.2.101

2011-01-12 17:00  urban

	* [r10872] dbcsr_lib/dbcsr_internal_operations.F: OpenMP bugfix:
	  protects thread-shared variable access.

2011-01-12 04:18  vondele

	* [r10870] cp2k_info.F: Automatic minor version update to 2.2.100

2011-01-11 17:01  krack

	* [r10867] atoms_input.F, cp_parser_methods.F, input_cp2k_subsys.F,
	  topology_generate_util.F: * Optionally recognize also the 6th
	  column of the COORD section as residue name (CONNECTIVITY user)
	  * Allow parsing of fractions also in the COORD section like
	  elsewhere in the input
	  * Improved error handling for input errors in the COORD section
	  * 3 regtests updated

2011-01-11 04:17  vondele

	* [r10862] cp2k_info.F: Automatic minor version update to 2.2.99

2011-01-10 20:10  vondele

	* [r10861] dbcsr_lib/dbcsr_internal_operations.F: some cleanup

2011-01-10 18:35  vondele

	* [r10860] dbcsr_lib/dbcsr_internal_operations.F: small speedup

2011-01-10 12:22  urban

	* [r10859] dbcsr_lib/dbcsr_dist_operations.F,
	  dbcsr_lib/dbcsr_internal_operations.F: Avoids unnecessary
	  existing diagonal-block transposes (slightly changes numerical
	  behavior) for multiplies with a symmetric product matrix.

2011-01-10 11:56  urban

	* [r10858] cp_dbcsr_interface.F,
	  dbcsr_lib/dbcsr_internal_operations.F: Removes the need for
	  detransposing blocks for CP2K after a multiply.

2011-01-10 04:18  vondele

	* [r10856] cp2k_info.F: Automatic minor version update to 2.2.98

2011-01-09 04:18  vondele

	* [r10854] cp2k_info.F: Automatic minor version update to 2.2.97

2011-01-08 04:18  vondele

	* [r10852] cp2k_info.F: Automatic minor version update to 2.2.96

2011-01-07 04:18  vondele

	* [r10849] cp2k_info.F: Automatic minor version update to 2.2.95

2011-01-06 10:03  urban

	* [r10848] dbcsr_lib/dbcsr_methods.F: Changes a FORALL loop to a DO
	  loop for better compiler compatability.

2011-01-06 08:23  tlaino

	* [r10847] fft_lib/OBJECTDEFS, fft_lib/ctrig.F,
	  fft_lib/fft_kinds.F, fft_lib/fft_lib.F, fft_lib/fft_plan.F,
	  fft_lib/fftacml_lib.F, fft_lib/fftcu_lib.F,
	  fft_lib/fftessl_lib.F, fft_lib/fftmkl_lib.F, fft_lib/fftpre.F,
	  fft_lib/fftrot.F, fft_lib/fftsci_lib.F, fft_lib/fftsg_lib.F,
	  fft_lib/fftstp.F, fft_lib/fftw2_lib.F, fft_lib/fftw3_lib.F:
	  define a fft_kinds and some more re-organization

2011-01-06 04:18  vondele

	* [r10845] cp2k_info.F: Automatic minor version update to 2.2.94

2011-01-05 07:18  tlaino

	* [r10844] gopt_f77_methods.F: prettify

2011-01-05 04:18  vondele

	* [r10842] cp2k_info.F: Automatic minor version update to 2.2.93

2011-01-04 23:58  tlaino

	* [r10841] lib/OBJECTDEFS, lib/collocate_fast_1.F,
	  lib/collocate_fast_2.F, lib/collocate_fast_3.F,
	  lib/collocate_fast_4.F, lib/collocate_fast_5.F,
	  lib/collocate_fast_6.F, lib/fast.F, lib/grid_fast.F,
	  lib/integrate_fast_1.F, lib/integrate_fast_2.F,
	  lib/integrate_fast_3.F, lib/integrate_fast_4.F,
	  lib/integrate_fast_5.F, lib/integrate_fast_6.F, lib/lib_kinds.F:
	  a kind module to make the lib more robust; prettifying

2011-01-04 20:25  vondele

	* [r10840] barostat_types.F, core_ppl.F, csvr_system_init.F,
	  dm_ls_scf.F, force_env_methods.F, hfx_energy_potential.F,
	  hfx_load_balance_methods.F, hfx_pair_list_methods.F,
	  iterate_matrix.F, md_run.F, pint_methods.F, pint_staging.F,
	  qmmm_elpot.F, qmmm_init.F, qs_dftb_coulomb.F, qs_dftb_matrices.F,
	  qs_energy.F, qs_force.F, qs_operators_ao.F, qs_ot.F, qs_pdos.F,
	  qs_scf.F, qs_scf_post_gpw.F, qs_scf_post_se.F, rt_propagation.F,
	  rt_propagation_methods.F, scf_control_types.F,
	  thermostat_methods.F: more unused vars

2011-01-04 19:32  vondele

	* [r10839] admm_types.F, atom_kind_orbitals.F, efield_utils.F,
	  force_fields.F, force_fields_util.F, hartree_local_methods.F,
	  hfx_communication.F, hfx_derivatives.F, hfx_energy_potential.F,
	  hfx_screening_methods.F, qs_collocate_density.F,
	  qs_core_energies.F, qs_core_hamiltonian.F, qs_dftb_dispersion.F,
	  qs_environment.F, qs_initial_guess.F, qs_integrate_potential.F,
	  qs_ks_atom.F, qs_ks_methods.F, qs_linres_epr_ownutils.F,
	  qs_linres_epr_utils.F, qs_moments.F, qs_neighbor_lists.F,
	  qs_operators_ao.F, qs_p_env_methods.F, qs_pdos.F,
	  qs_rho0_methods.F, qs_scf_post_gpw.F, task_list_methods.F,
	  xc_adiabatic_methods.F: remove more unused vars

2011-01-04 18:23  vondele

	* [r10838] atomic_kind_types.F, cluster_methods.F, cp2k_debug.F,
	  cp_control_utils.F, csvr_system_init.F, csvr_system_mapping.F,
	  distribution_1d_types.F, distribution_methods.F,
	  eip_environment.F, external_potential_types.F,
	  fist_environment.F, fist_neighbor_list_types.F,
	  fist_neighbor_lists.F, hfx_libint_wrapper.F,
	  hfx_libint_wrapper_types.F, particle_types.F, pw_methods.F,
	  qs_collocate_density.F, qs_environment.F, qs_interactions.F,
	  qs_modify_pab_block.F, qs_neighbor_list_types.F,
	  rel_control_types.F, splines_methods.F, timings.F, topology.F,
	  topology_generate_util.F, wiener_process.F: remove some unused
	  variables

2011-01-04 18:09  tlaino

	* [r10837] qs_force.F: fix bug

2011-01-04 15:35  vondele

	* [r10835] OBJECTDEFS, cp_control_types.F, cp_control_utils.F,
	  cp_dbcsr_interface.F, dm_ls_scf.F, dm_ls_scf_methods.F,
	  dm_ls_scf_types.F, input_constants.F, input_cp2k_dft.F,
	  iterate_matrix.F, qs_energy.F, qs_environment.F,
	  qs_environment_methods.F, qs_force.F: Add a linear scaling SCF
	  procedure based on the density matrix.

2011-01-04 13:01  vondele

	* [r10834] qs_ot.F: avoid hard-coded limit

2011-01-04 12:11  vondele

	* [r10833] dbcsr_lib/dbcsr_internal_operations.F: only access
	  pointers when needed

2011-01-04 04:18  vondele

	* [r10831] cp2k_info.F: Automatic minor version update to 2.2.92

2011-01-03 11:42  vondele

	* [r10830] dbcsr_lib/dbcsr_internal_operations.F: group timing
	  calls and more debug output

2011-01-03 04:18  vondele

	* [r10828] cp2k_info.F: Automatic minor version update to 2.2.91

2011-01-02 04:18  vondele

	* [r10826] cp2k_info.F: Automatic minor version update to 2.2.90

2011-01-01 04:17  vondele

	* [r10824] cp2k_info.F: Automatic minor version update to 2.2.89

2010-12-31 16:04  tlaino

	* [r10823] _el_typename__list_types.template, admm_methods.F,
	  admm_types.F, ai_angmom.F, ai_coulomb.F, ai_coulomb_test.F,
	  ai_derivatives.F, ai_elec_field.F, ai_eri_debug.F,
	  ai_fermi_contact.F, ai_geminals.F, ai_geminals_debug.F,
	  ai_geminals_utils.F, ai_kinetic.F, ai_moments.F, ai_onecenter.F,
	  ai_os_rr.F, ai_overlap_new.F, ai_overlap_ppl.F, ai_spin_orbit.F,
	  ai_verfc.F, atom.F, atom_basis.F, atom_electronic_structure.F,
	  atom_energy.F, atom_fit.F, atom_kind_orbitals.F,
	  atom_operators.F, atom_optimization.F, atom_output.F,
	  atom_pseudo.F, atom_types.F, atom_utils.F, atom_xc.F,
	  atomic_charges.F, atomic_kind_list_types.F, atomic_kind_types.F,
	  atoms_input.F, averages_types.F, barostat_types.F,
	  barostat_utils.F, basis_set_types.F, bessel_lib.F,
	  beta_gamma_psi.F, bfgs_optimizer.F, bibliography.F,
	  block_p_types.F, bsse.F, c_mpi_calls.F, cell_opt.F,
	  cell_opt_types.F, cell_opt_utils.F, cell_types.F, cg_optimizer.F,
	  cg_test.F, cg_utils.F, cluster_buffers.F, cluster_methods.F,
	  cluster_types.F, colvar_methods.F, colvar_types.F,
	  colvar_utils.F, constraint.F, constraint_3x3.F, constraint_4x6.F,
	  constraint_clv.F, constraint_fxd.F, constraint_util.F,
	  constraint_vsite.F, core_ae.F, core_ppl.F, core_ppnl.F, cp2k.F,
	  cp2k_debug.F, cp2k_info.F, cp2k_runs.F, cp2k_shell.F,
	  cp__el_name__pool_types.template,
	  cp_array__nametype1__utils.template, cp_array_i_utils.F,
	  cp_array_logical_utils.F, cp_array_r_utils.F, cp_array_utils.F,
	  cp_blacs_calls.F, cp_blacs_env.F, cp_cfm_basic_linalg.F,
	  cp_cfm_diag.F, cp_cfm_types.F, cp_control_types.F,
	  cp_control_utils.F, cp_dbcsr_cholesky.F, cp_dbcsr_diag.F,
	  cp_dbcsr_interface.F, cp_dbcsr_methods.F, cp_dbcsr_operations.F,
	  cp_dbcsr_output.F, cp_dbcsr_types.F, cp_dbcsr_xlat.F, cp_ddapc.F,
	  cp_ddapc_forces.F, cp_ddapc_methods.F, cp_ddapc_types.F,
	  cp_ddapc_util.F, cp_error_handling.F, cp_files.F,
	  cp_fm_basic_linalg.F, cp_fm_cholesky.F, cp_fm_diag.F,
	  cp_fm_pool_types.F, cp_fm_struct.F, cp_fm_types.F, cp_fm_vect.F,
	  cp_iter_types.F, cp_lbfgs_geo.F,
	  cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F, cp_linked_list_3d_r.F,
	  cp_linked_list__nametype1_.template, cp_linked_list_char.F,
	  cp_linked_list_fm.F, cp_linked_list_int.F,
	  cp_linked_list_logical.F, cp_linked_list_pw.F,
	  cp_linked_list_real.F, cp_linked_list_rs.F, cp_linked_list_val.F,
	  cp_linked_list_xc_deriv.F, cp_log_handling.F,
	  cp_output_handling.F, cp_para_env.F, cp_para_types.F,
	  cp_parser_buffer_types.F, cp_parser_ilist_methods.F,
	  cp_parser_ilist_types.F, cp_parser_inpp_methods.F,
	  cp_parser_inpp_types.F, cp_parser_methods.F,
	  cp_parser_status_types.F, cp_parser_types.F, cp_result_methods.F,
	  cp_result_types.F, cp_subsys_methods.F, cp_subsys_types.F,
	  cp_symmetry.F, cp_units.F, cpot_types.F, csvr_system_dynamics.F,
	  csvr_system_init.F, csvr_system_mapping.F, csvr_system_types.F,
	  csvr_system_utils.F, cube_utils.F, cuda_cublas.F, cuda_memory.F,
	  d3_poly.F, damping_dipole_types.F, dbcsr_lib/array_types.F,
	  dbcsr_lib/btree__nametype1__k__nametype2__v.template,
	  dbcsr_lib/btree_i8_k_cp2d_v.F, dbcsr_lib/btree_i8_k_dp2d_v.F,
	  dbcsr_lib/btree_i8_k_i4_v.F, dbcsr_lib/btree_i8_k_sp2d_v.F,
	  dbcsr_lib/btree_i8_k_zp2d_v.F, dbcsr_lib/dbcsr_blas_operations.F,
	  dbcsr_lib/dbcsr_block_access.F,
	  dbcsr_lib/dbcsr_block_access__nametype1_.template,
	  dbcsr_lib/dbcsr_block_access_c.F,
	  dbcsr_lib/dbcsr_block_access_d.F,
	  dbcsr_lib/dbcsr_block_access_s.F,
	  dbcsr_lib/dbcsr_block_access_z.F,
	  dbcsr_lib/dbcsr_block_buffers.F,
	  dbcsr_lib/dbcsr_block_buffers__nametype1_.template,
	  dbcsr_lib/dbcsr_block_buffers_c.F,
	  dbcsr_lib/dbcsr_block_buffers_d.F,
	  dbcsr_lib/dbcsr_block_buffers_s.F,
	  dbcsr_lib/dbcsr_block_buffers_z.F,
	  dbcsr_lib/dbcsr_block_operations.F,
	  dbcsr_lib/dbcsr_block_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_block_operations_c.F,
	  dbcsr_lib/dbcsr_block_operations_d.F,
	  dbcsr_lib/dbcsr_block_operations_s.F,
	  dbcsr_lib/dbcsr_block_operations_z.F,
	  dbcsr_lib/dbcsr_c_mpi_calls.F, dbcsr_lib/dbcsr_data_methods.F,
	  dbcsr_lib/dbcsr_data_methods__nametype1_.template,
	  dbcsr_lib/dbcsr_data_methods_c.F,
	  dbcsr_lib/dbcsr_data_methods_d.F,
	  dbcsr_lib/dbcsr_data_methods_s.F,
	  dbcsr_lib/dbcsr_data_methods_z.F,
	  dbcsr_lib/dbcsr_data_operations.F,
	  dbcsr_lib/dbcsr_dist_operations.F,
	  dbcsr_lib/dbcsr_error_handling.F, dbcsr_lib/dbcsr_example_1.F,
	  dbcsr_lib/dbcsr_example_2.F, dbcsr_lib/dbcsr_example_3.F,
	  dbcsr_lib/dbcsr_index_operations.F,
	  dbcsr_lib/dbcsr_internal_operations.F,
	  dbcsr_lib/dbcsr_internal_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_internal_operations_c.F,
	  dbcsr_lib/dbcsr_internal_operations_d.F,
	  dbcsr_lib/dbcsr_internal_operations_s.F,
	  dbcsr_lib/dbcsr_internal_operations_z.F, dbcsr_lib/dbcsr_io.F,
	  dbcsr_lib/dbcsr_iterator_operations.F,
	  dbcsr_lib/dbcsr_iterator_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_iterator_operations_c.F,
	  dbcsr_lib/dbcsr_iterator_operations_d.F,
	  dbcsr_lib/dbcsr_iterator_operations_s.F,
	  dbcsr_lib/dbcsr_iterator_operations_z.F, dbcsr_lib/dbcsr_kinds.F,
	  dbcsr_lib/dbcsr_machine.F, dbcsr_lib/dbcsr_message_passing.F,
	  dbcsr_lib/dbcsr_message_passing__nametype1_.template,
	  dbcsr_lib/dbcsr_message_passing_c.F,
	  dbcsr_lib/dbcsr_message_passing_d.F,
	  dbcsr_lib/dbcsr_message_passing_i.F,
	  dbcsr_lib/dbcsr_message_passing_l.F,
	  dbcsr_lib/dbcsr_message_passing_r.F,
	  dbcsr_lib/dbcsr_message_passing_z.F, dbcsr_lib/dbcsr_methods.F,
	  dbcsr_lib/dbcsr_mp_operations.F,
	  dbcsr_lib/dbcsr_mp_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_mp_operations_c.F,
	  dbcsr_lib/dbcsr_mp_operations_d.F,
	  dbcsr_lib/dbcsr_mp_operations_s.F,
	  dbcsr_lib/dbcsr_mp_operations_z.F, dbcsr_lib/dbcsr_operations.F,
	  dbcsr_lib/dbcsr_operations__nametype1__.template,
	  dbcsr_lib/dbcsr_operations_c_.F, dbcsr_lib/dbcsr_operations_d_.F,
	  dbcsr_lib/dbcsr_operations_s_.F, dbcsr_lib/dbcsr_operations_z_.F,
	  dbcsr_lib/dbcsr_performance_driver.F,
	  dbcsr_lib/dbcsr_performance_multiply.F,
	  dbcsr_lib/dbcsr_plasma_interface.F, dbcsr_lib/dbcsr_ptr_util.F,
	  dbcsr_lib/dbcsr_ptr_util__nametype1_.template,
	  dbcsr_lib/dbcsr_ptr_util_c.F, dbcsr_lib/dbcsr_ptr_util_d.F,
	  dbcsr_lib/dbcsr_ptr_util_s.F, dbcsr_lib/dbcsr_ptr_util_z.F,
	  dbcsr_lib/dbcsr_test_add.F, dbcsr_lib/dbcsr_test_driver.F,
	  dbcsr_lib/dbcsr_test_methods.F, dbcsr_lib/dbcsr_test_multiply.F,
	  dbcsr_lib/dbcsr_transformations.F, dbcsr_lib/dbcsr_types.F,
	  dbcsr_lib/dbcsr_util.F, dbcsr_lib/dbcsr_work_operations.F,
	  dbcsr_lib/dbcsr_work_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_work_operations_c.F,
	  dbcsr_lib/dbcsr_work_operations_d.F,
	  dbcsr_lib/dbcsr_work_operations_s.F,
	  dbcsr_lib/dbcsr_work_operations_z.F, dbcsr_lib/min_heap.F,
	  dbcsr_tests.F, dft_plus_u.F, dg_rho0_types.F, dg_types.F, dgs.F,
	  dimer_methods.F, dimer_types.F, dimer_utils.F,
	  distribution_1d_types.F, distribution_2d_types.F,
	  distribution_methods.F, distribution_optimize.F, dkh_main.F,
	  efield_utils.F, eigenvalueproblems.F, eip_environment.F,
	  eip_environment_types.F, eip_main.F, eip_silicon.F,
	  environment.F, ep_methods.F, ep_qs_methods.F, ep_qs_types.F,
	  ep_types.F, erf_fn.F, et_coupling.F, et_coupling_types.F,
	  ewald_environment_types.F, ewald_pw_methods.F, ewald_pw_types.F,
	  ewald_spline_util.F, ewalds.F, ewalds_multipole.F,
	  ewalds_multipole_debug.F, ewalds_multipole_debug.h,
	  exclusion_types.F, extended_system_dynamics.F,
	  extended_system_init.F, extended_system_mapping.F,
	  extended_system_types.F, external_potential_methods.F,
	  external_potential_types.F, f77_blas.F, f77_int_low.F,
	  f77_interface.F, farming_methods.F, farming_types.F,
	  fermi_utils.F, fft_lib/fft_lib.F, fft_lib/fft_plan.F,
	  fft_lib/fftacml_lib.F, fft_lib/fftcu_lib.F,
	  fft_lib/fftessl_lib.F, fft_lib/fftmkl_lib.F,
	  fft_lib/fftsci_lib.F, fft_lib/fftsg_lib.F, fft_lib/fftw2_lib.F,
	  fft_lib/fftw3_lib.F, fft_lib/mltfftsg.F,
	  fft_lib/mltfftsg_tools.F, fft_tools.F, fist_energy_types.F,
	  fist_environment.F, fist_environment_types.F, fist_force.F,
	  fist_intra_force.F, fist_main.F, fist_neighbor_list_control.F,
	  fist_neighbor_list_types.F, fist_neighbor_lists.F,
	  fist_nonbond_env_types.F, fist_nonbond_force.F, fist_pol_scf.F,
	  force_env_methods.F, force_env_types.F, force_field_types.F,
	  force_fields.F, force_fields_all.F, force_fields_ext.F,
	  force_fields_input.F, force_fields_util.F, fp_methods.F,
	  fp_types.F, free_energy_methods.F, free_energy_types.F, gamma.F,
	  gauss_colloc.F, gaussian_gridlevels.F, geo_opt.F,
	  gle_system_dynamics.F, gle_system_types.F, global_types.F,
	  gopt_f77_methods.F, gopt_f77_methods.h, gopt_f_methods.F,
	  gopt_f_types.F, gopt_param_types.F, graphcon.F,
	  harris_energy_types.F, harris_env_types.F, harris_force.F,
	  harris_force_types.F, harris_functional.F,
	  hartree_local_methods.F, hartree_local_types.F, header.F,
	  helium_common.F, helium_interactions.F, helium_io.F,
	  helium_methods.F, helium_sampling.F, helium_types.F,
	  hfx_communication.F, hfx_compression_core_methods.F,
	  hfx_compression_methods.F, hfx_contract_block.F,
	  hfx_contraction_methods.F, hfx_derivatives.F,
	  hfx_energy_potential.F, hfx_get_pmax_val.f90, hfx_get_pmax_val.h,
	  hfx_helpers.F, hfx_libint_interface.F, hfx_libint_wrapper.F,
	  hfx_libint_wrapper_types.F, hfx_load_balance_methods.F,
	  hfx_pair_list_methods.F, hfx_ri_gemopt.F, hfx_ri_methods.F,
	  hfx_screening_methods.F, hfx_types.F, input_constants.F,
	  input_cp2k.F, input_cp2k_atom.F, input_cp2k_barostats.F,
	  input_cp2k_check.F, input_cp2k_colvar.F,
	  input_cp2k_constraints.F, input_cp2k_dft.F,
	  input_cp2k_distribution.F, input_cp2k_eip.F,
	  input_cp2k_force_eval.F, input_cp2k_free_energy.F,
	  input_cp2k_hfx.F, input_cp2k_mixed.F, input_cp2k_mm.F,
	  input_cp2k_motion.F, input_cp2k_poisson.F, input_cp2k_qmmm.F,
	  input_cp2k_resp.F, input_cp2k_restarts.F, input_cp2k_rsgrid.F,
	  input_cp2k_subsys.F, input_cp2k_thermostats.F, input_cp2k_vib.F,
	  input_cp2k_xc.F, input_enumeration_types.F,
	  input_keyword_types.F, input_optimize_input.F, input_parsing.F,
	  input_section_types.F, input_val_types.F, integrator.F,
	  integrator_utils.F, k290.F, kahan_sum.F, kinds.F, lapack.F,
	  lazy.F, lebedev.F, lgrid_types.F, library_tests.F,
	  linear_systems.F, machine.F, machine_absoft.F, machine_aix.F,
	  machine_cce.F, machine_dec.F, machine_g95.F, machine_gfortran.F,
	  machine_intel.F, machine_irix.F, machine_nag.F, machine_pgi.F,
	  machine_sun.F, machine_sx.F, machine_t3e.F, machine_xt3.F,
	  machine_xt5.F, manybody_eam.F, manybody_potential.F,
	  manybody_tersoff.F, mathconstants.F, mathlib.F, mc_control.F,
	  mc_coordinates.F, mc_ensembles.F, mc_environment_types.F,
	  mc_ge_moves.F, mc_misc.F, mc_move_control.F, mc_moves.F,
	  mc_run.F, mc_types.F, md_conserved_quantities.F, md_ener_types.F,
	  md_energies.F, md_environment_types.F, md_run.F, md_util.F,
	  md_vel_utils.F, memory_utilities.F,
	  message__nametype1__passing.instantiation, message_c_passing.F,
	  message_c_passing.f90, message_d_passing.F,
	  message_d_passing.f90, message_i_passing.F,
	  message_i_passing.f90, message_l_passing.F,
	  message_l_passing.f90, message_passing.F, message_r_passing.F,
	  message_r_passing.f90, message_z_passing.F,
	  message_z_passing.f90, metadynamics.F, metadynamics_types.F,
	  metadynamics_utils.F, mixed_energy_types.F, mixed_environment.F,
	  mixed_environment_types.F, mixed_main.F,
	  mm_collocate_potential.F, mm_mapping_library.F, mod.header,
	  mode_selective.F, mol_force.F, mol_kind_new_list_types.F,
	  mol_new_list_types.F, molden_utils.F, molecular_states.F,
	  molecule_kind_types.F, molecule_types_new.F, molsym.F,
	  moments_utils.F, motion_utils.F, mt_util.F, mulliken.F,
	  multipole_types.F, neb_io.F, neb_md_utils.F, neb_methods.F,
	  neb_opt_utils.F, neb_types.F, neb_utils.F, optimize_input.F,
	  orbital_pointers.F, orbital_symbols.F,
	  orbital_transformation_matrices.F, pair_potential.F,
	  pair_potential_coulomb.F, pair_potential_types.F,
	  pair_potential_util.F, parallel_rng_types.F,
	  particle_list_types.F, particle_types.F, paw_proj_set_types.F,
	  periodic_table.F, physcon.F, pint_gle.F, pint_io.F,
	  pint_methods.F, pint_normalmode.F, pint_public.F, pint_staging.F,
	  pint_transformations.F, pint_types.F, pme.F, pme_tools.F,
	  population_analyses.F, powell.F, preconditioner.F,
	  preconditioner_types.F, ps_wavelet_base.F, ps_wavelet_fft3d.F,
	  ps_wavelet_kernel.F, ps_wavelet_scaling_function.F,
	  ps_wavelet_types.F, ps_wavelet_util.F, pw_env_methods.F,
	  pw_env_types.F, pw_grid_info.F, pw_grid_types.F, pw_grids.F,
	  pw_methods.F, pw_methods_cuda.F, pw_poisson_methods.F,
	  pw_poisson_types.F, pw_pool_types.F, pw_spline_utils.F,
	  pw_types.F, qmmm_elpot.F, qmmm_ff_fist.F, qmmm_gaussian_data.F,
	  qmmm_gaussian_init.F, qmmm_gaussian_input.F,
	  qmmm_gaussian_types.F, qmmm_gpw_energy.F, qmmm_gpw_forces.F,
	  qmmm_init.F, qmmm_links_methods.F, qmmm_main.F, qmmm_per_elpot.F,
	  qmmm_pw_grid.F, qmmm_se_energy.F, qmmm_se_forces.F,
	  qmmm_topology_util.F, qmmm_types.F, qmmm_util.F,
	  qs_charges_types.F, qs_collocate_density.F, qs_conductivity.F,
	  qs_core_energies.F, qs_core_hamiltonian.F, qs_dftb_coulomb.F,
	  qs_dftb_dispersion.F, qs_dftb_matrices.F, qs_dftb_parameters.F,
	  qs_dftb_types.F, qs_dftb_utils.F, qs_diis.F, qs_diis_types.F,
	  qs_dispersion_pairpot.F, qs_dispersion_types.F, qs_elec_field.F,
	  qs_electric_field_gradient.F, qs_energy.F, qs_energy_types.F,
	  qs_environment.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_epr_hyp.F, qs_external_potential.F,
	  qs_fermi_contact.F, qs_force.F, qs_force_types.F,
	  qs_gapw_densities.F, qs_geminals.F, qs_grid_atom.F,
	  qs_gspace_mixing.F, qs_harmonics_atom.F, qs_initial_guess.F,
	  qs_integrate_potential.F, qs_interactions.F, qs_kinetic.F,
	  qs_kpp1_env_methods.F, qs_kpp1_env_types.F,
	  qs_ks_apply_restraints.F, qs_ks_atom.F, qs_ks_methods.F,
	  qs_ks_qmmm_methods.F, qs_ks_qmmm_types.F, qs_ks_scp_methods.F,
	  qs_ks_scp_types.F, qs_ks_types.F, qs_linres_atom_current.F,
	  qs_linres_current.F, qs_linres_current_utils.F,
	  qs_linres_epr_nablavks.F, qs_linres_epr_ownutils.F,
	  qs_linres_epr_utils.F, qs_linres_issc_utils.F,
	  qs_linres_methods.F, qs_linres_module.F,
	  qs_linres_nmr_epr_common_utils.F, qs_linres_nmr_shift.F,
	  qs_linres_nmr_utils.F, qs_linres_op.F, qs_linres_types.F,
	  qs_loc_control.F, qs_loc_methods.F, qs_loc_molecules.F,
	  qs_loc_types.F, qs_loc_utils.F, qs_local_rho_types.F,
	  qs_localization_methods.F, qs_main.F, qs_matrix_pools.F,
	  qs_mo_methods.F, qs_mo_types.F, qs_modify_pab_block.F,
	  qs_moments.F, qs_neighbor_list_types.F, qs_neighbor_lists.F,
	  qs_oce_methods.F, qs_oce_types.F, qs_operators_ao.F, qs_ot.F,
	  qs_ot_eigensolver.F, qs_ot_minimizer.F, qs_ot_scf.F,
	  qs_ot_types.F, qs_outer_scf.F, qs_overlap.F, qs_p_env_methods.F,
	  qs_p_env_types.F, qs_p_sparse_psi.F, qs_pdos.F, qs_resp.F,
	  qs_rho0_ggrid.F, qs_rho0_methods.F, qs_rho0_types.F,
	  qs_rho_atom_methods.F, qs_rho_atom_types.F, qs_rho_methods.F,
	  qs_rho_types.F, qs_scf.F, qs_scf_diagonalization.F,
	  qs_scf_lanczos.F, qs_scf_methods.F, qs_scf_post_gpw.F,
	  qs_scf_post_se.F, qs_scf_types.F, qs_spin_orbit.F,
	  qs_tddfpt_eigensolver.F, qs_tddfpt_module.F, qs_tddfpt_types.F,
	  qs_tddfpt_utils.F, qs_util.F, qs_vxc_atom.F,
	  qs_wf_history_methods.F, qs_wf_history_types.F,
	  realspace_grid_cube.F, realspace_grid_types.F,
	  reference_manager.F, reftraj_types.F, reftraj_util.F,
	  rel_control_types.F, replica_methods.F, replica_types.F,
	  restraint.F, ri_environment_types.F, rmsd.F,
	  rt_make_propagators.F, rt_matrix_exp.F, rt_propagation.F,
	  rt_propagation_methods.F, rt_propagation_output.F,
	  rt_propagation_types.F, rt_propagation_utils.F,
	  rt_propagator_init.F, s_square_methods.F, sap_kind_types.F,
	  scf_control_types.F, scp_coeff_types.F, scp_density_methods.F,
	  scp_diis_utils.F, scp_dispersion.F, scp_energy.F,
	  scp_energy_types.F, scp_environment.F, scp_environment_methods.F,
	  scp_environment_types.F, scp_force_types.F,
	  scp_hartree_1center.F, scp_nddo_utils.F, scp_restarts.F,
	  scp_rho_methods.F, scp_rho_types.F, scp_rspw_methods.F,
	  scp_rspw_types.F, se_core_core.F, se_core_matrix.F,
	  se_fock_matrix.F, se_fock_matrix_coulomb.F, se_fock_matrix_dbg.F,
	  se_fock_matrix_exchange.F, se_fock_matrix_integrals.F,
	  semi_empirical_expns3_methods.F, semi_empirical_expns3_types.F,
	  semi_empirical_int3_utils.F, semi_empirical_int_ana.F,
	  semi_empirical_int_arrays.F, semi_empirical_int_debug.F,
	  semi_empirical_int_debug.h, semi_empirical_int_gks.F,
	  semi_empirical_int_num.F, semi_empirical_int_utils.F,
	  semi_empirical_integrals.F, semi_empirical_mpole_methods.F,
	  semi_empirical_mpole_types.F, semi_empirical_par_utils.F,
	  semi_empirical_parameters.F, semi_empirical_store_int_types.F,
	  semi_empirical_types.F, semi_empirical_utils.F, shell_opt.F,
	  shell_potential_types.F, simpar_methods.F, simpar_types.F,
	  soft_basis_set.F, spherical_harmonics.F, splines_methods.F,
	  splines_types.F, spme.F, statistical_methods.F, stm_images.F,
	  sto_ng.F, string_table.F, string_utilities.F,
	  structure_factor_types.F, structure_factors.F, sub.header,
	  subcell_types.F, taper_types.F, task_list_methods.F,
	  task_list_types.F, termination.F, thermal_region_types.F,
	  thermal_region_utils.F, thermostat_mapping.F,
	  thermostat_methods.F, thermostat_types.F, thermostat_utils.F,
	  timings.F, timings_mp.F, timings_mp.h, topology.F,
	  topology_amber.F, topology_cif.F, topology_connectivity_util.F,
	  topology_constraint_util.F, topology_coordinate_util.F,
	  topology_generate_util.F, topology_gromos.F, topology_input.F,
	  topology_multiple_unit_cell.F, topology_pdb.F, topology_psf.F,
	  topology_types.F, topology_util.F, topology_xtl.F,
	  topology_xyz.F, util.F, velocity_verlet_control.F,
	  vibrational_analysis.F, virial_methods.F, virial_types.F,
	  whittaker.F, wiener_process.F, xas_control.F, xas_env_types.F,
	  xas_methods.F, xas_restart.F, xas_tp_scf.F, xc.F,
	  xc_adiabatic_methods.F, xc_atom.F, xc_b97.F, xc_cs1.F,
	  xc_derivative_desc.F, xc_derivative_set_types.F,
	  xc_derivative_types.F, xc_derivatives.F, xc_exchange_gga.F,
	  xc_functionals_utilities.F, xc_hcth.F, xc_ke_gga.F, xc_lyp.F,
	  xc_lyp_adiabatic.F, xc_optx.F, xc_pade.F, xc_pbe.F,
	  xc_perdew86.F, xc_perdew_wang.F, xc_perdew_zunger.F,
	  xc_pot_saop.F, xc_rho_cflags_types.F, xc_rho_set_types.F,
	  xc_tfw.F, xc_thomas_fermi.F, xc_tpss.F, xc_vwn.F, xc_xalpha.F,
	  xc_xbecke88.F, xc_xbecke88_long_range.F,
	  xc_xbecke88_lr_adiabatic.F, xc_xbecke_roussel.F,
	  xc_xbr_pbe_lda_hole_t_c_lr.F, xc_xlda_hole_t_c_lr.F,
	  xc_xpbe_hole_t_c_lr.F, xc_xwpbe.F, xray_diffraction.F: update
	  2011

2010-12-31 04:18  vondele

	* [r10820] cp2k_info.F: Automatic minor version update to 2.2.88

2010-12-30 04:18  vondele

	* [r10818] cp2k_info.F: Automatic minor version update to 2.2.87

2010-12-29 13:21  tlaino

	* [r10817] ewalds.F, fist_environment.F, fist_environment_types.F,
	  fist_force.F, fist_main.F, fist_nonbond_env_types.F,
	  fist_nonbond_force.F, force_env_methods.F, force_env_types.F,
	  force_fields.F, force_fields_all.F, force_fields_util.F,
	  input_cp2k_mm.F, mc_misc.F, mc_types.F, moments_utils.F,
	  particle_types.F, pme.F, qmmm_init.F, qmmm_main.F, spme.F: Allow
	  different charges for same atomic kinds + regs.

2010-12-29 04:18  vondele

	* [r10815] cp2k_info.F: Automatic minor version update to 2.2.86

2010-12-28 04:18  vondele

	* [r10812] cp2k_info.F: Automatic minor version update to 2.2.85

2010-12-27 04:17  vondele

	* [r10810] cp2k_info.F: Automatic minor version update to 2.2.84

2010-12-26 04:18  vondele

	* [r10808] cp2k_info.F: Automatic minor version update to 2.2.83

2010-12-25 04:18  vondele

	* [r10806] cp2k_info.F: Automatic minor version update to 2.2.82

2010-12-24 04:18  vondele

	* [r10804] cp2k_info.F: Automatic minor version update to 2.2.81

2010-12-23 22:42  tlaino

	* [r10803] mc_control.F: prettify

2010-12-23 18:41  vondele

	* [r10802] mc_control.F: bug fix

2010-12-23 04:18  vondele

	* [r10799] cp2k_info.F: Automatic minor version update to 2.2.80

2010-12-22 16:44  tlaino

	* [r10794] topology_pdb.F: removing dead code

2010-12-22 14:52  tlaino

	* [r10793] input_cp2k_subsys.F, topology_cif.F, topology_gromos.F,
	  topology_pdb.F, topology_xtl.F: making the memory progression
	  factor input driven (by default 1.2)

2010-12-22 14:41  krack

	* [r10792] topology_cif.F, topology_gromos.F, topology_pdb.F,
	  topology_util.F, topology_xtl.F: Revert buffer growth progression
	  factor to 1.2

2010-12-22 13:27  vondele

	* [r10791] qs_kinetic.F, qs_overlap.F: bug fix for basis none as
	  first kind

2010-12-22 08:32  vondele

	* [r10785] environment.F, input_cp2k.F: by default do not echo a
	  full list of host names / pids

2010-12-22 08:13  tlaino

	* [r10784] cp2k_runs.F, farming_methods.F, farming_types.F,
	  input_cp2k.F: allow FARMING to have a restart file name depending
	  on the project name of
	  input driven. Added a &RESTART print_key section and a
	  RESTART_FILE_NAME keyword.
	  Moved RESTART logical flag to DO_RESTART.

2010-12-22 04:18  vondele

	* [r10782] cp2k_info.F: Automatic minor version update to 2.2.79

2010-12-21 19:48  krack

	* [r10781] atoms_input.F, input_constants.F, input_cp2k_subsys.F,
	  topology.F, topology_cif.F, topology_connectivity_util.F,
	  topology_generate_util.F, topology_gromos.F, topology_input.F,
	  topology_pdb.F, topology_util.F, topology_xtl.F, topology_xyz.F:
	  Connectivity option user added (can be handy to reduce the memory
	  allocations for large systems).

2010-12-21 15:34  tlaino

	* [r10779] atom_basis.F, atom_pseudo.F, input_cp2k_atom.F: getting
	  rid of hardcoded I/O unit 6 - assigning proper IO control

2010-12-21 04:18  vondele

	* [r10771] cp2k_info.F: Automatic minor version update to 2.2.78

2010-12-20 04:18  vondele

	* [r10758] cp2k_info.F: Automatic minor version update to 2.2.77

2010-12-19 04:18  vondele

	* [r10755] cp2k_info.F: Automatic minor version update to 2.2.76

2010-12-18 04:18  vondele

	* [r10752] cp2k_info.F: Automatic minor version update to 2.2.75

2010-12-17 08:44  urban

	* [r10746] dbcsr_lib/dbcsr_index_operations.F,
	  dbcsr_lib/dbcsr_work_operations.F: Reinstates patch.

2010-12-17 07:47  vondele

	* [r10745] dbcsr_lib/dbcsr_block_access.F,
	  dbcsr_lib/dbcsr_iterator_operations.F,
	  dbcsr_lib/dbcsr_operations.F: remove unused param

2010-12-17 04:18  vondele

	* [r10743] cp2k_info.F: Automatic minor version update to 2.2.74

2010-12-16 22:22  urban

	* [r10742] dbcsr_lib/dbcsr_work_operations.F: Bugfix: also resets
	  the declared size of the data area.

2010-12-16 21:15  vondele

	* [r10741] dbcsr_lib/dbcsr_block_access__nametype1_.template,
	  dbcsr_lib/dbcsr_block_access_c.F,
	  dbcsr_lib/dbcsr_block_access_d.F,
	  dbcsr_lib/dbcsr_block_access_s.F,
	  dbcsr_lib/dbcsr_block_access_z.F,
	  dbcsr_lib/dbcsr_dist_operations.F,
	  dbcsr_lib/dbcsr_iterator_operations.F,
	  dbcsr_lib/dbcsr_operations.F: further streamlining

2010-12-16 18:56  vondele

	* [r10740] cp_dbcsr_interface.F, dbcsr_lib/dbcsr_block_access.F,
	  dbcsr_lib/dbcsr_block_operations.F,
	  dbcsr_lib/dbcsr_data_methods.F,
	  dbcsr_lib/dbcsr_data_methods__nametype1_.template,
	  dbcsr_lib/dbcsr_data_methods_c.F,
	  dbcsr_lib/dbcsr_data_methods_d.F,
	  dbcsr_lib/dbcsr_data_methods_s.F,
	  dbcsr_lib/dbcsr_data_methods_z.F,
	  dbcsr_lib/dbcsr_internal_operations.F, dbcsr_lib/dbcsr_methods.F,
	  dbcsr_lib/dbcsr_operations.F,
	  dbcsr_lib/dbcsr_performance_multiply.F,
	  dbcsr_lib/dbcsr_test_add.F, dbcsr_lib/dbcsr_test_methods.F,
	  dbcsr_lib/dbcsr_test_multiply.F,
	  dbcsr_lib/dbcsr_transformations.F, dbcsr_lib/dbcsr_types.F,
	  dbcsr_lib/dbcsr_work_operations.F: change data_type to integer

2010-12-16 16:30  vondele

	* [r10739] dbcsr_lib/dbcsr_block_access.F,
	  dbcsr_lib/dbcsr_block_operations.F,
	  dbcsr_lib/dbcsr_block_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_block_operations_c.F,
	  dbcsr_lib/dbcsr_block_operations_d.F,
	  dbcsr_lib/dbcsr_block_operations_s.F,
	  dbcsr_lib/dbcsr_block_operations_z.F,
	  dbcsr_lib/dbcsr_data_methods.F,
	  dbcsr_lib/dbcsr_data_methods__nametype1_.template,
	  dbcsr_lib/dbcsr_data_methods_c.F,
	  dbcsr_lib/dbcsr_data_methods_d.F,
	  dbcsr_lib/dbcsr_data_methods_s.F,
	  dbcsr_lib/dbcsr_data_methods_z.F,
	  dbcsr_lib/dbcsr_dist_operations.F,
	  dbcsr_lib/dbcsr_index_operations.F,
	  dbcsr_lib/dbcsr_internal_operations.F,
	  dbcsr_lib/dbcsr_internal_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_internal_operations_c.F,
	  dbcsr_lib/dbcsr_internal_operations_d.F,
	  dbcsr_lib/dbcsr_internal_operations_s.F,
	  dbcsr_lib/dbcsr_internal_operations_z.F: some more debug/careful
	  only asserts

2010-12-16 16:14  vondele

	* [r10738] dbcsr_lib/dbcsr_index_operations.F,
	  dbcsr_lib/dbcsr_work_operations.F: revert buggy patch

2010-12-16 15:04  urban

	* [r10737] dbcsr_lib/dbcsr_index_operations.F,
	  dbcsr_lib/dbcsr_work_operations.F: Quickly creates a new index
	  upon matrix creation to avoid an expensive
	  finalize.

2010-12-16 04:18  vondele

	* [r10735] cp2k_info.F: Automatic minor version update to 2.2.73

2010-12-15 12:53  urban

	* [r10733] dbcsr_lib/dbcsr_dist_operations.F,
	  dbcsr_lib/dbcsr_index_operations.F,
	  dbcsr_lib/dbcsr_internal_operations.F, dbcsr_lib/dbcsr_methods.F,
	  dbcsr_lib/dbcsr_types.F: Fixes memory leak.

2010-12-15 04:18  vondele

	* [r10730] cp2k_info.F: Automatic minor version update to 2.2.72

2010-12-14 15:21  vondele

	* [r10728] distribution_methods.F: (re)enable the molecular
	  distribution

2010-12-14 10:23  vondele

	* [r10726] fist_force.F, fist_nonbond_env_types.F, manybody_eam.F,
	  manybody_potential.F, particle_types.F: move eam data out of
	  particle_type

2010-12-14 04:18  vondele

	* [r10721] cp2k_info.F: Automatic minor version update to 2.2.71

2010-12-13 16:05  vondele

	* [r10720] dbcsr_lib/dbcsr_internal_operations.F: more local
	  goodies (Urban)

2010-12-13 14:16  vondele

	* [r10719] dbcsr_lib/dbcsr_index_operations.F,
	  dbcsr_lib/dbcsr_internal_operations.F, dbcsr_lib/dbcsr_types.F:
	  improved block local indexing (Urban)

2010-12-13 12:15  vondele

	* [r10717] qs_neighbor_lists.F: change the mic pair list build, and
	  optimize the subcell choice

2010-12-13 04:18  vondele

	* [r10712] cp2k_info.F: Automatic minor version update to 2.2.70

2010-12-12 14:59  vondele

	* [r10711] qs_neighbor_lists.F: small speedup

2010-12-12 04:18  vondele

	* [r10709] cp2k_info.F: Automatic minor version update to 2.2.69

2010-12-11 04:18  vondele

	* [r10707] cp2k_info.F: Automatic minor version update to 2.2.68

2010-12-10 20:51  vondele

	* [r10706] topology_coordinate_util.F: use ids also for tmp arrays

2010-12-10 20:09  vondele

	* [r10705] mc_control.F, mc_misc.F, molecule_kind_types.F,
	  topology_connectivity_util.F, topology_coordinate_util.F: one
	  more string variable to an id.

2010-12-10 15:48  vondele

	* [r10704] molecular_states.F, qs_loc_molecules.F,
	  topology_connectivity_util.F: alloc lmi only when needed

2010-12-10 13:16  vondele

	* [r10703] topology_constraint_util.F: only alloc lci if needed

2010-12-10 08:20  urban

	* [r10701] dbcsr_lib/dbcsr_dist_operations.F,
	  dbcsr_lib/dbcsr_index_operations.F,
	  dbcsr_lib/dbcsr_internal_operations.F, dbcsr_lib/dbcsr_methods.F,
	  dbcsr_lib/dbcsr_types.F: Matrix rows/columns local to a process
	  grid row/column are computed on-demand and for all grid
	  rows/columns.

2010-12-10 04:17  vondele

	* [r10699] cp2k_info.F: Automatic minor version update to 2.2.67

2010-12-09 20:09  vondele

	* [r10698] admm_methods.F, ep_methods.F, qmmm_se_energy.F,
	  qs_collocate_density.F, qs_dftb_matrices.F, qs_elec_field.F,
	  qs_energy.F, qs_fermi_contact.F, qs_gspace_mixing.F,
	  qs_integrate_potential.F, qs_kinetic.F, qs_ks_atom.F,
	  qs_linres_current.F, qs_linres_current_utils.F,
	  qs_linres_issc_utils.F, qs_linres_op.F, qs_loc_utils.F,
	  qs_operators_ao.F, qs_overlap.F, qs_rho_methods.F, qs_scf.F,
	  qs_scf_diagonalization.F, qs_spin_orbit.F,
	  qs_wf_history_methods.F, rt_propagation_utils.F,
	  scp_environment.F, scp_environment_methods.F,
	  scp_environment_types.F, se_fock_matrix.F,
	  se_fock_matrix_coulomb.F, se_fock_matrix_exchange.F,
	  xas_methods.F: distribution_2d cleanup. It is actually almost not
	  needed.

2010-12-09 18:27  vondele

	* [r10697] qs_core_hamiltonian.F, qs_environment_methods.F,
	  qs_environment_types.F: dbcsr_dist added to qs_env

2010-12-09 14:06  vondele

	* [r10696] qs_initial_guess.F: timeset

2010-12-09 12:45  vondele

	* [r10695] topology_constraint_util.F: fix typo in timeset

2010-12-09 09:13  vondele

	* [r10692] distribution_methods.F: prettify

2010-12-09 09:07  vondele

	* [r10691] distribution_methods.F: use a heap

2010-12-09 04:18  vondele

	* [r10689] cp2k_info.F: Automatic minor version update to 2.2.66

2010-12-08 20:58  vondele

	* [r10688] admm_methods.F, cp_dbcsr_operations.F, preconditioner.F,
	  qs_mo_methods.F, qs_ot_eigensolver.F, qs_ot_scf.F, qs_ot_types.F,
	  qs_rho_methods.F, qs_scf.F: no need anymore for a finalize after
	  a create

2010-12-08 20:35  vondele

	* [r10687] topology_constraint_util.F: more timeset/timestop

2010-12-08 20:23  urban

	* [r10686] dbcsr_lib/dbcsr_work_operations.F: Finalizes matrix on
	  creation (making it immediately "valid").

2010-12-08 20:17  vondele

	* [r10685] cp_control_utils.F: prettify

2010-12-08 15:49  vondele

	* [r10684] cp_control_utils.F: more of the same

2010-12-08 15:38  vondele

	* [r10683] cp_control_utils.F: fix for an early return

2010-12-08 14:29  vondele

	* [r10682] atomic_kind_types.F, cp_control_utils.F,
	  distribution_methods.F, molecule_kind_types.F, particle_types.F,
	  qs_dispersion_pairpot.F, qs_energy_types.F, qs_interactions.F,
	  qs_wf_history_methods.F, scf_control_types.F: some more
	  timeset/timestop

2010-12-08 13:56  vondele

	* [r10681] timings.F: more spaces

2010-12-08 04:18  vondele

	* [r10679] cp2k_info.F: Automatic minor version update to 2.2.65

2010-12-07 09:01  vondele

	* [r10678] semi_empirical_mpole_methods.F: add timeset

2010-12-07 04:18  vondele

	* [r10676] cp2k_info.F: Automatic minor version update to 2.2.64

2010-12-06 04:18  vondele

	* [r10674] cp2k_info.F: Automatic minor version update to 2.2.63

2010-12-05 15:44  vondele

	* [r10673] atoms_input.F, cp_subsys_methods.F,
	  qmmm_topology_util.F, topology.F, topology_amber.F,
	  topology_cif.F, topology_connectivity_util.F,
	  topology_coordinate_util.F, topology_generate_util.F,
	  topology_gromos.F, topology_multiple_unit_cell.F, topology_pdb.F,
	  topology_psf.F, topology_types.F, topology_util.F,
	  topology_xtl.F, topology_xyz.F: use the string_table more often

2010-12-05 04:18  vondele

	* [r10671] cp2k_info.F: Automatic minor version update to 2.2.62

2010-12-04 04:17  vondele

	* [r10669] cp2k_info.F: Automatic minor version update to 2.2.61

2010-12-03 04:17  vondele

	* [r10667] cp2k_info.F: Automatic minor version update to 2.2.60

2010-12-02 18:00  tlaino

	* [r10666] exclusion_types.F, fist_environment_types.F: addendum at
	  the masterpiece: kind of cherry on the cake..

2010-12-02 15:28  vondele

	* [r10665] OBJECTDEFS, ewalds_multipole_debug.F, exclusion_types.F,
	  fist_environment.F, fist_environment_types.F, fist_force.F,
	  fist_neighbor_list_control.F, fist_neighbor_list_types.F,
	  fist_neighbor_lists.F, particle_types.F,
	  se_fock_matrix_coulomb.F, topology.F, topology_coordinate_util.F,
	  topology_generate_util.F: move the exclusions from the
	  particle_type to fist.

2010-12-02 14:50  urban

	* [r10664] admm_methods.F, cp_dbcsr_interface.F,
	  cp_dbcsr_operations.F, preconditioner.F, qs_gspace_mixing.F,
	  qs_mo_methods.F, qs_ot_eigensolver.F, qs_ot_scf.F, qs_ot_types.F,
	  qs_scf.F, qs_scf_diagonalization.F: Removes "special memory"
	  argument in cp_dbcsr_create.

2010-12-02 13:34  vondele

	* [r10663] topology_coordinate_util.F: only build exclusion lists
	  if the method is fist

2010-12-02 11:16  vondele

	* [r10662] particle_types.F: remove unused routine

2010-12-02 08:54  krack

	* [r10661] input_cp2k_restarts.F: Bug fix: correct index

2010-12-02 08:45  vondele

	* [r10660] fist_neighbor_lists.F, topology_generate_util.F: another
	  case where ignore_topology can be used

2010-12-02 04:18  vondele

	* [r10658] cp2k_info.F: Automatic minor version update to 2.2.59

2010-12-01 18:36  krack

	* [r10657] cp_subsys_methods.F, cp_subsys_types.F, f77_int.h,
	  f77_int_low.F, f77_interface.F, fist_force.F,
	  force_env_methods.F, force_env_types.F, gopt_f77_methods.F,
	  gopt_f_methods.F, input_cp2k_restarts.F, neb_io.F,
	  neb_md_utils.F, neb_methods.F, neb_utils.F, pair_potential.F,
	  particle_types.F, replica_methods.F, replica_types.F: Enable Band
	  (NEB) runs with the core-shell model

2010-12-01 16:00  urban

	* [r10656] dbcsr_lib/dbcsr_internal_operations.F,
	  dbcsr_lib/dbcsr_operations.F, dbcsr_lib/dbcsr_transformations.F:
	  Fixes unbalanced MPI allocate/deallocate. Removes some direct
	  accesses to subtypes.

2010-12-01 10:39  vondele

	* [r10655] semi_empirical_utils.F: exchange cutoff takes the
	  default into account if not specified explicitly

2010-12-01 10:26  tlaino

	* [r10654] input_cp2k_poisson.F: still some missing infos..

2010-12-01 10:15  tlaino

	* [r10653] ewald_environment_types.F, input_cp2k_poisson.F: RCUT is
	  sufficient as a name - specifying possible side effects

2010-12-01 09:49  vondele

	* [r10652] ewald_environment_types.F, input_cp2k_poisson.F: allow
	  for explicitly setting ewald_r_cut

2010-12-01 09:28  vondele

	* [r10651] ewald_environment_types.F: revert unfinished bit

2010-12-01 09:25  vondele

	* [r10650] ewald_environment_types.F, ewalds_multipole_debug.F,
	  fist_force.F, fist_neighbor_list_control.F,
	  fist_neighbor_list_types.F, fist_neighbor_lists.F,
	  se_fock_matrix_coulomb.F, topology_generate_util.F: Fix bug for
	  SE and EWALD for systems with molecular topology

2010-12-01 04:18  vondele

	* [r10648] cp2k_info.F: Automatic minor version update to 2.2.58

2010-11-30 11:34  hforbert

	* [r10647] input_cp2k_motion.F, input_cp2k_restarts.F, pint_io.F:
	  Improve source code formatting (prettify by hand) [lukasz]

2010-11-30 07:20  vondele

	* [r10646] scp_environment.F: pretty

2010-11-30 04:18  vondele

	* [r10644] cp2k_info.F: Automatic minor version update to 2.2.57

2010-11-29 18:11  vondele

	* [r10643] scp_environment.F: code around a NAG checking bug

2010-11-29 16:27  vondele

	* [r10642] scp_environment.F: double nullify

2010-11-29 16:13  vondele

	* [r10641] qs_kinetic.F, qs_overlap.F, qs_rho_methods.F, qs_scf.F:
	  use cp_dbcsr_alloc_block_from_nbl in qs_kinetic / qs_overlap.

2010-11-29 15:50  vondele

	* [r10640] optimize_input.F: more undefined pointers

2010-11-29 14:56  vondele

	* [r10639] preconditioner.F: remove commented code

2010-11-29 14:25  urban

	* [r10638] dbcsr_lib/dbcsr_block_access.F,
	  dbcsr_lib/dbcsr_index_operations.F: 2nd half of commit.

2010-11-29 14:19  vondele

	* [r10637] qs_kinetic.F: add a needed nullify

2010-11-29 13:53  vondele

	* [r10636] qs_energy.F: fix missing nullify

2010-11-29 13:52  vondele

	* [r10635] pair_potential.F: avoid recursive IO

2010-11-29 13:06  vondele

	* [r10634] cp2k.F: test

2010-11-29 12:57  urban

	* [r10633] cp_dbcsr_interface.F, cp_dbcsr_operations.F: Reverts
	  Friday's patch changing allocate-from-nonbond-list behavior.

2010-11-29 11:33  vondele

	* [r10632] dbcsr_lib/dbcsr_internal_operations.F: protect against
	  div by zero

2010-11-29 11:22  vondele

	* [r10631] qs_overlap.F: init

2010-11-29 04:18  vondele

	* [r10629] cp2k_info.F: Automatic minor version update to 2.2.56

2010-11-28 04:18  vondele

	* [r10627] cp2k_info.F: Automatic minor version update to 2.2.55

2010-11-27 04:18  vondele

	* [r10625] cp2k_info.F: Automatic minor version update to 2.2.54

2010-11-26 19:25  vondele

	* [r10624] cp_dbcsr_interface.F, cp_dbcsr_operations.F,
	  dbcsr_lib/dbcsr_block_access.F,
	  dbcsr_lib/dbcsr_index_operations.F: *** empty log message ***

2010-11-26 16:37  vondele

	* [r10623] cp_dbcsr_interface.F, cp_dbcsr_operations.F,
	  dbcsr_lib/dbcsr_block_access.F,
	  dbcsr_lib/dbcsr_index_operations.F: more efficient way to add
	  blocks to a matrix

2010-11-26 16:25  vondele

	* [r10622] et_coupling.F, pint_io.F: prettify

2010-11-26 15:04  jgh

	* [r10621] qs_neighbor_list_types.F: Code cleaning

2010-11-26 13:32  hforbert

	* [r10620] input_cp2k_motion.F, pint_io.F: Added printing of bead
	  and centroid velocities in PINT. [lukasz]

2010-11-26 09:03  fschiff

	* [r10617] et_coupling.F: bug fix in the computation of Wda (found
	  by Hanning Chen)

2010-11-26 04:18  vondele

	* [r10615] cp2k_info.F: Automatic minor version update to 2.2.53

2010-11-25 16:39  vondele

	* [r10613] qs_neighbor_lists.F: improve output

2010-11-25 16:24  vondele

	* [r10612] qs_initial_guess.F: bug fix uninit var

2010-11-25 13:28  vondele

	* [r10611] qs_neighbor_lists.F: one more obvious candidate

2010-11-25 12:49  vondele

	* [r10610] qs_neighbor_lists.F: skip some calculation of some
	  unused neighbor lists

2010-11-25 11:41  vondele

	* [r10609] qs_core_hamiltonian.F, qs_linres_atom_current.F,
	  qs_neighbor_lists.F, qs_operators_ao.F: clarify nl names

2010-11-25 04:18  vondele

	* [r10607] cp2k_info.F: Automatic minor version update to 2.2.52

2010-11-24 21:02  vondele

	* [r10606] dbcsr_lib/dbcsr_operations.F: missing dbcsr_error_stop

2010-11-24 14:19  vondele

	* [r10605] dbcsr_lib/dbcsr_internal_operations.F,
	  dbcsr_lib/dbcsr_internal_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_internal_operations_c.F,
	  dbcsr_lib/dbcsr_internal_operations_d.F,
	  dbcsr_lib/dbcsr_internal_operations_s.F,
	  dbcsr_lib/dbcsr_internal_operations_z.F: faster norms

2010-11-24 11:28  vondele

	* [r10604] molecule_types_new.F: helper function

2010-11-24 08:36  vondele

	* [r10602] machine_gfortran.F: more flexible memory choice

2010-11-24 04:18  vondele

	* [r10600] cp2k_info.F: Automatic minor version update to 2.2.51

2010-11-23 20:41  vondele

	* [r10599] ewald_environment_types.F: fix bogus dealloc

2010-11-23 17:53  tlaino

	* [r10597] dbcsr_lib, dbcsr_lib/OBJECTDEFS,
	  dbcsr_lib/array_types.F,
	  dbcsr_lib/btree__nametype1__k__nametype2__v.instantiation,
	  dbcsr_lib/btree__nametype1__k__nametype2__v.template,
	  dbcsr_lib/btree_i8_k_cp2d_v.F, dbcsr_lib/btree_i8_k_dp2d_v.F,
	  dbcsr_lib/btree_i8_k_i4_v.F, dbcsr_lib/btree_i8_k_sp2d_v.F,
	  dbcsr_lib/btree_i8_k_zp2d_v.F, dbcsr_lib/dbcsr_blas_operations.F,
	  dbcsr_lib/dbcsr_block_access.F,
	  dbcsr_lib/dbcsr_block_access__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_block_access__nametype1_.template,
	  dbcsr_lib/dbcsr_block_access_c.F,
	  dbcsr_lib/dbcsr_block_access_d.F,
	  dbcsr_lib/dbcsr_block_access_s.F,
	  dbcsr_lib/dbcsr_block_access_z.F,
	  dbcsr_lib/dbcsr_block_buffers.F,
	  dbcsr_lib/dbcsr_block_buffers__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_block_buffers__nametype1_.template,
	  dbcsr_lib/dbcsr_block_buffers_c.F,
	  dbcsr_lib/dbcsr_block_buffers_d.F,
	  dbcsr_lib/dbcsr_block_buffers_s.F,
	  dbcsr_lib/dbcsr_block_buffers_z.F,
	  dbcsr_lib/dbcsr_block_operations.F,
	  dbcsr_lib/dbcsr_block_operations__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_block_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_block_operations_c.F,
	  dbcsr_lib/dbcsr_block_operations_d.F,
	  dbcsr_lib/dbcsr_block_operations_s.F,
	  dbcsr_lib/dbcsr_block_operations_z.F,
	  dbcsr_lib/dbcsr_c_mpi_calls.F, dbcsr_lib/dbcsr_data_methods.F,
	  dbcsr_lib/dbcsr_data_methods__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_data_methods__nametype1_.template,
	  dbcsr_lib/dbcsr_data_methods_c.F,
	  dbcsr_lib/dbcsr_data_methods_d.F,
	  dbcsr_lib/dbcsr_data_methods_s.F,
	  dbcsr_lib/dbcsr_data_methods_z.F,
	  dbcsr_lib/dbcsr_data_operations.F,
	  dbcsr_lib/dbcsr_dist_operations.F,
	  dbcsr_lib/dbcsr_error_handling.F, dbcsr_lib/dbcsr_example_1.F,
	  dbcsr_lib/dbcsr_example_2.F, dbcsr_lib/dbcsr_example_3.F,
	  dbcsr_lib/dbcsr_index_operations.F,
	  dbcsr_lib/dbcsr_internal_operations.F,
	  dbcsr_lib/dbcsr_internal_operations__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_internal_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_internal_operations_c.F,
	  dbcsr_lib/dbcsr_internal_operations_d.F,
	  dbcsr_lib/dbcsr_internal_operations_s.F,
	  dbcsr_lib/dbcsr_internal_operations_z.F, dbcsr_lib/dbcsr_io.F,
	  dbcsr_lib/dbcsr_iterator_operations.F,
	  dbcsr_lib/dbcsr_iterator_operations__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_iterator_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_iterator_operations_c.F,
	  dbcsr_lib/dbcsr_iterator_operations_d.F,
	  dbcsr_lib/dbcsr_iterator_operations_s.F,
	  dbcsr_lib/dbcsr_iterator_operations_z.F, dbcsr_lib/dbcsr_kinds.F,
	  dbcsr_lib/dbcsr_machine.F, dbcsr_lib/dbcsr_message_passing.F,
	  dbcsr_lib/dbcsr_message_passing__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_message_passing__nametype1_.template,
	  dbcsr_lib/dbcsr_message_passing_c.F,
	  dbcsr_lib/dbcsr_message_passing_d.F,
	  dbcsr_lib/dbcsr_message_passing_i.F,
	  dbcsr_lib/dbcsr_message_passing_l.F,
	  dbcsr_lib/dbcsr_message_passing_r.F,
	  dbcsr_lib/dbcsr_message_passing_z.F, dbcsr_lib/dbcsr_methods.F,
	  dbcsr_lib/dbcsr_mp_operations.F,
	  dbcsr_lib/dbcsr_mp_operations__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_mp_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_mp_operations_c.F,
	  dbcsr_lib/dbcsr_mp_operations_d.F,
	  dbcsr_lib/dbcsr_mp_operations_s.F,
	  dbcsr_lib/dbcsr_mp_operations_z.F, dbcsr_lib/dbcsr_operations.F,
	  dbcsr_lib/dbcsr_operations__nametype1__.instantiation,
	  dbcsr_lib/dbcsr_operations__nametype1__.template,
	  dbcsr_lib/dbcsr_operations_c_.F, dbcsr_lib/dbcsr_operations_d_.F,
	  dbcsr_lib/dbcsr_operations_s_.F, dbcsr_lib/dbcsr_operations_z_.F,
	  dbcsr_lib/dbcsr_performance_driver.F,
	  dbcsr_lib/dbcsr_performance_multiply.F,
	  dbcsr_lib/dbcsr_plasma_interface.F, dbcsr_lib/dbcsr_ptr_util.F,
	  dbcsr_lib/dbcsr_ptr_util__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_ptr_util__nametype1_.template,
	  dbcsr_lib/dbcsr_ptr_util_c.F, dbcsr_lib/dbcsr_ptr_util_d.F,
	  dbcsr_lib/dbcsr_ptr_util_s.F, dbcsr_lib/dbcsr_ptr_util_z.F,
	  dbcsr_lib/dbcsr_test_add.F, dbcsr_lib/dbcsr_test_driver.F,
	  dbcsr_lib/dbcsr_test_methods.F, dbcsr_lib/dbcsr_test_multiply.F,
	  dbcsr_lib/dbcsr_transformations.F, dbcsr_lib/dbcsr_types.F,
	  dbcsr_lib/dbcsr_util.F, dbcsr_lib/dbcsr_work_operations.F,
	  dbcsr_lib/dbcsr_work_operations__nametype1_.instantiation,
	  dbcsr_lib/dbcsr_work_operations__nametype1_.template,
	  dbcsr_lib/dbcsr_work_operations_c.F,
	  dbcsr_lib/dbcsr_work_operations_d.F,
	  dbcsr_lib/dbcsr_work_operations_s.F,
	  dbcsr_lib/dbcsr_work_operations_z.F, dbcsr_lib/min_heap.F,
	  fft_lib, fft_lib/OBJECTDEFS, fft_lib/ctrig.F, fft_lib/fft_lib.F,
	  fft_lib/fft_plan.F, fft_lib/fftacml_lib.F, fft_lib/fftcu_lib.F,
	  fft_lib/fftessl_lib.F, fft_lib/fftmkl_lib.F, fft_lib/fftpre.F,
	  fft_lib/fftrot.F, fft_lib/fftsci_lib.F, fft_lib/fftsg_lib.F,
	  fft_lib/fftstp.F, fft_lib/fftw2_lib.F, fft_lib/fftw3_lib.F,
	  fft_lib/mltfftsg.F, fft_lib/mltfftsg_tools.F, lib/OBJECTDEFS,
	  lib/array_types.F,
	  lib/btree__nametype1__k__nametype2__v.instantiation,
	  lib/btree__nametype1__k__nametype2__v.template,
	  lib/btree_i8_k_cp2d_v.F, lib/btree_i8_k_dp2d_v.F,
	  lib/btree_i8_k_i4_v.F, lib/btree_i8_k_sp2d_v.F,
	  lib/btree_i8_k_zp2d_v.F, lib/ctrig.F,
	  lib/dbcsr_blas_operations.F, lib/dbcsr_block_access.F,
	  lib/dbcsr_block_access__nametype1_.instantiation,
	  lib/dbcsr_block_access__nametype1_.template,
	  lib/dbcsr_block_access_c.F, lib/dbcsr_block_access_d.F,
	  lib/dbcsr_block_access_s.F, lib/dbcsr_block_access_z.F,
	  lib/dbcsr_block_buffers.F,
	  lib/dbcsr_block_buffers__nametype1_.instantiation,
	  lib/dbcsr_block_buffers__nametype1_.template,
	  lib/dbcsr_block_buffers_c.F, lib/dbcsr_block_buffers_d.F,
	  lib/dbcsr_block_buffers_s.F, lib/dbcsr_block_buffers_z.F,
	  lib/dbcsr_block_operations.F,
	  lib/dbcsr_block_operations__nametype1_.instantiation,
	  lib/dbcsr_block_operations__nametype1_.template,
	  lib/dbcsr_block_operations_c.F, lib/dbcsr_block_operations_d.F,
	  lib/dbcsr_block_operations_s.F, lib/dbcsr_block_operations_z.F,
	  lib/dbcsr_c_mpi_calls.F, lib/dbcsr_data_methods.F,
	  lib/dbcsr_data_methods__nametype1_.instantiation,
	  lib/dbcsr_data_methods__nametype1_.template,
	  lib/dbcsr_data_methods_c.F, lib/dbcsr_data_methods_d.F,
	  lib/dbcsr_data_methods_s.F, lib/dbcsr_data_methods_z.F,
	  lib/dbcsr_data_operations.F, lib/dbcsr_dist_operations.F,
	  lib/dbcsr_error_handling.F, lib/dbcsr_example_1.F,
	  lib/dbcsr_example_2.F, lib/dbcsr_example_3.F,
	  lib/dbcsr_index_operations.F, lib/dbcsr_internal_operations.F,
	  lib/dbcsr_internal_operations__nametype1_.instantiation,
	  lib/dbcsr_internal_operations__nametype1_.template,
	  lib/dbcsr_internal_operations_c.F,
	  lib/dbcsr_internal_operations_d.F,
	  lib/dbcsr_internal_operations_s.F,
	  lib/dbcsr_internal_operations_z.F, lib/dbcsr_io.F,
	  lib/dbcsr_iterator_operations.F,
	  lib/dbcsr_iterator_operations__nametype1_.instantiation,
	  lib/dbcsr_iterator_operations__nametype1_.template,
	  lib/dbcsr_iterator_operations_c.F,
	  lib/dbcsr_iterator_operations_d.F,
	  lib/dbcsr_iterator_operations_s.F,
	  lib/dbcsr_iterator_operations_z.F, lib/dbcsr_kinds.F,
	  lib/dbcsr_machine.F, lib/dbcsr_message_passing.F,
	  lib/dbcsr_message_passing__nametype1_.instantiation,
	  lib/dbcsr_message_passing__nametype1_.template,
	  lib/dbcsr_message_passing_c.F, lib/dbcsr_message_passing_d.F,
	  lib/dbcsr_message_passing_i.F, lib/dbcsr_message_passing_l.F,
	  lib/dbcsr_message_passing_r.F, lib/dbcsr_message_passing_z.F,
	  lib/dbcsr_methods.F, lib/dbcsr_mp_operations.F,
	  lib/dbcsr_mp_operations__nametype1_.instantiation,
	  lib/dbcsr_mp_operations__nametype1_.template,
	  lib/dbcsr_mp_operations_c.F, lib/dbcsr_mp_operations_d.F,
	  lib/dbcsr_mp_operations_s.F, lib/dbcsr_mp_operations_z.F,
	  lib/dbcsr_operations.F,
	  lib/dbcsr_operations__nametype1__.instantiation,
	  lib/dbcsr_operations__nametype1__.template,
	  lib/dbcsr_operations_c_.F, lib/dbcsr_operations_d_.F,
	  lib/dbcsr_operations_s_.F, lib/dbcsr_operations_z_.F,
	  lib/dbcsr_performance_driver.F, lib/dbcsr_performance_multiply.F,
	  lib/dbcsr_plasma_interface.F, lib/dbcsr_ptr_util.F,
	  lib/dbcsr_ptr_util__nametype1_.instantiation,
	  lib/dbcsr_ptr_util__nametype1_.template, lib/dbcsr_ptr_util_c.F,
	  lib/dbcsr_ptr_util_d.F, lib/dbcsr_ptr_util_s.F,
	  lib/dbcsr_ptr_util_z.F, lib/dbcsr_test_add.F,
	  lib/dbcsr_test_driver.F, lib/dbcsr_test_methods.F,
	  lib/dbcsr_test_multiply.F, lib/dbcsr_transformations.F,
	  lib/dbcsr_types.F, lib/dbcsr_util.F, lib/dbcsr_work_operations.F,
	  lib/dbcsr_work_operations__nametype1_.instantiation,
	  lib/dbcsr_work_operations__nametype1_.template,
	  lib/dbcsr_work_operations_c.F, lib/dbcsr_work_operations_d.F,
	  lib/dbcsr_work_operations_s.F, lib/dbcsr_work_operations_z.F,
	  lib/fft_lib.F, lib/fft_plan.F, lib/fftacml_lib.F,
	  lib/fftcu_lib.F, lib/fftessl_lib.F, lib/fftmkl_lib.F,
	  lib/fftpre.F, lib/fftrot.F, lib/fftsci_lib.F, lib/fftsg_lib.F,
	  lib/fftstp.F, lib/fftw2_lib.F, lib/fftw3_lib.F, lib/min_heap.F,
	  lib/mltfftsg.F, lib/mltfftsg_tools.F, lib/multiply.perf,
	  lib/param_dbcsr_multiply: cleaning and putting some order: dbcsr
	  has its own lib directory as well as fft : first this is a way to
	  acknowledge the work done
	  so far by Urban and Valery for dbcsr (its own directory
	  indipendent from the rest) and second helps to keep separated
	  things that
	  nothing have to do (fft, dbcsr, rest of lib content).
	  Finally, this should also make easier to use these libs in other
	  codes.

2010-11-23 16:37  tlaino

	* [r10596] se_core_matrix.F: additional checks on allocation

2010-11-23 16:25  ibethune

	* [r10595] colloc_int_kloop.f90, colloc_int_kloop1.f90,
	  colloc_int_kloop2.f90, colloc_int_kloop3.f90,
	  colloc_int_kloop4.f90, colloc_int_kloop5.f90,
	  colloc_int_kloop6.f90, colloc_int_kloop7.f90,
	  colloc_int_kloop8.f90: Bugfix: non-ortho grids and OpenMP
	  out-of-bounds (reported by Florian)

2010-11-23 15:54  vondele

	* [r10593] lib/dbcsr_index_operations.F, lib/dbcsr_operations.F,
	  lib/dbcsr_util.F: speed up summing of replicated matrices,
	  restricting to matrices with the same layout everywhere

2010-11-23 13:34  vondele

	* [r10592] se_core_matrix.F: add timeset/timestop

2010-11-23 12:24  vondele

	* [r10591] qs_initial_guess.F: refactoring mopac guess

2010-11-23 09:01  vondele

	* [r10590] cp_dbcsr_interface.F: bug fix passing uninit variables

2010-11-23 04:18  vondele

	* [r10588] cp2k_info.F: Automatic minor version update to 2.2.50

2010-11-22 20:24  vondele

	* [r10587] qs_energy.F, qs_force.F: some cleanup on where to
	  compute matrix_w

2010-11-22 20:14  vondele

	* [r10586] lib/dbcsr_internal_operations.F: fix bug in passing
	  unallocated arrays around

2010-11-22 18:01  tlaino

	* [r10585] ewalds.F, ewalds_multipole.F, fist_nonbond_force.F,
	  force_fields_all.F, input_cp2k_subsys.F,
	  pair_potential_coulomb.F: change definition of mm_radius (Toon -
	  0032)

2010-11-22 17:58  tlaino

	* [r10584] OBJECTDEFS, band_replica_methods.F,
	  band_replica_utils.F, colvar_methods.F, neb_methods.F,
	  neb_opt_utils.F, neb_types.F, neb_utils.F,
	  spline_env_replica_methods.F, spline_env_replica_types.F: restore
	  previous version (this commit still requires some checks)

2010-11-22 17:46  tlaino

	* [r10583] OBJECTDEFS, band_replica_methods.F,
	  band_replica_utils.F, colvar_methods.F, neb_methods.F,
	  neb_opt_utils.F, neb_types.F, neb_utils.F,
	  spline_env_replica_methods.F, spline_env_replica_types.F: change
	  definition in mm_radius (Toon 0032)

2010-11-22 16:19  vondele

	* [r10581] ep_methods.F, qs_environment.F, qs_environment_types.F,
	  qs_force.F, qs_initial_guess.F, qs_scf.F,
	  qs_wf_history_methods.F, replica_methods.F: cleanup
	  has_unit_metric. Fixes a bug with semi-empirical and replica_env

2010-11-22 15:01  vondele

	* [r10580] qs_energy.F: cleanup

2010-11-22 14:37  vondele

	* [r10579] qs_mo_types.F: remove comment

2010-11-22 14:10  vondele

	* [r10578] lib/dbcsr_block_access.F: more careful mod

2010-11-22 12:34  vondele

	* [r10577] lib/dbcsr_block_buffers.F: more careful mod

2010-11-22 04:18  vondele

	* [r10575] cp2k_info.F: Automatic minor version update to 2.2.49

2010-11-21 18:52  krack

	* [r10574] cp_subsys_methods.F, gopt_f77_methods.F,
	  gopt_f_methods.F: Reduce code redundancy

2010-11-21 04:18  vondele

	* [r10572] cp2k_info.F: Automatic minor version update to 2.2.48

2010-11-20 04:18  vondele

	* [r10570] cp2k_info.F: Automatic minor version update to 2.2.47

2010-11-19 12:04  vondele

	* [r10569] lib/dbcsr_block_operations.F: careful_mod

2010-11-19 11:43  jgh

	* [r10568] qs_kinetic.F, qs_overlap.F: Code cleaning.

2010-11-19 11:21  vondele

	* [r10567] lib/dbcsr_internal_operations.F: a couple of more
	  error_set/stop

2010-11-19 11:02  vondele

	* [r10566] lib/array_types.F, lib/dbcsr_dist_operations.F,
	  lib/dbcsr_index_operations.F, lib/dbcsr_internal_operations.F,
	  lib/dbcsr_iterator_operations.F, lib/dbcsr_methods.F,
	  lib/dbcsr_operations.F, lib/dbcsr_transformations.F,
	  lib/dbcsr_types.F, lib/dbcsr_work_operations.F: local indexing in
	  the multiply (Urban)

2010-11-19 09:44  vondele

	* [r10565] cp_dbcsr_interface.F, lib/dbcsr_block_operations.F,
	  lib/dbcsr_internal_operations.F, lib/dbcsr_operations.F: on the
	  fly filtering (urban)

2010-11-19 08:03  krack

	* [r10564] pair_potential.F: Add unit

2010-11-19 04:18  vondele

	* [r10562] cp2k_info.F: Automatic minor version update to 2.2.46

2010-11-18 23:20  tlaino

	* [r10560] ewald_environment_types.F, fist_nonbond_env_types.F,
	  fist_nonbond_force.F, force_field_types.F, force_fields_all.F,
	  force_fields_input.F, force_fields_util.F, input_cp2k_mm.F,
	  manybody_potential.F, manybody_tersoff.F, pair_potential.F,
	  pair_potential_types.F, qs_environment.F: Rename scale_cutoff to
	  shift_cutoff; changing few variables' names (Toon - 0026/0027)

2010-11-18 23:01  tlaino

	* [r10559] fist_force.F, fist_intra_force.F, fist_nonbond_force.F:
	  Fix a bug in case there is only ei and no vdw; Compute the
	  correction factor correctly in nonbonding correction (Toon - 0023
	  / 0025)

2010-11-18 22:36  tlaino

	* [r10558] fist_nonbond_env_types.F, force_field_types.F,
	  force_fields_input.F, force_fields_util.F, input_cp2k_mm.F,
	  qs_environment.F: NONBONDED14: The option is no longer useful.
	  Moreover cp2k would probably crash
	  when nonbonded and nonbonded14 flags would be different in an
	  input
	  file. There are no tests either that have such combination of
	  input flags. Moreover: The name in the source code and the input
	  are made consistent. It
	  was also confusing to have a nonbonded flag and a nonbonded
	  section
	  in the FORCEFIELD section.

2010-11-18 22:15  tlaino

	* [r10557] force_fields_all.F, force_fields_util.F,
	  pair_potential.F: more clean-up ( Toon 0019 - 0020 )

2010-11-18 21:38  tlaino

	* [r10556] fist_intra_force.F, fist_nonbond_force.F,
	  force_field_types.F, force_fields_all.F, force_fields_util.F,
	  molecule_kind_types.F, topology_connectivity_util.F,
	  topology_gromos.F, topology_types.F: fix of the bug fix : group
	  should be taken from the right communicator, not just one
	  randomly.
	  Cleanup of several routines.

2010-11-18 20:19  tlaino

	* [r10555] fist_neighbor_list_control.F, fist_nonbond_env_types.F,
	  fist_nonbond_force.F: New reference energy for ei14 + prettify (
	  Toon - 0012/0013 )

2010-11-18 19:47  tlaino

	* [r10554] fist_intra_force.F, fist_neighbor_list_control.F,
	  fist_neighbor_lists.F, fist_nonbond_env_types.F,
	  fist_nonbond_force.F, force_fields_all.F,
	  topology_coordinate_util.F, topology_generate_util.F: his is the
	  critical patch that reroutes the onfo evaluation. The
	  contribution is simply removed from fist_intra_force, and changes
	  a few
	  other things to activate the onfo evaluation on
	  fist_nonbond_force.F.
	  Many preparative patches are now effectively used. There is still
	  a lot
	  of stuff to be removed, which will be done in later patches
	  (Toon).

2010-11-18 18:57  tlaino

	* [r10553] fist_neighbor_lists.F, fist_nonbond_env_types.F,
	  fist_nonbond_force.F, force_fields_all.F, force_fields_util.F:
	  Introduce potparm14 in nonbonding environment; Refer to 14
	  potentials in fist_nonbond_force.F; Include scaling information
	  in neighbor list output.

2010-11-18 18:12  tlaino

	* [r10552] fist_neighbor_list_types.F, fist_neighbor_lists.F,
	  particle_types.F, topology_coordinate_util.F,
	  topology_generate_util.F: keep track of the onfos in the neighbor
	  lists (Toon - 0007)

2010-11-18 16:01  vondele

	* [r10551] lib/dbcsr_internal_operations.F: merge less frequently,
	  with larger stacks

2010-11-18 15:50  krack

	* [r10550] fist_nonbond_force.F: Quick bug fix: provide a valid MPI
	  communicator

2010-11-18 13:45  tlaino

	* [r10549] ewalds_multipole.F, fist_force.F,
	  fist_neighbor_list_types.F, fist_neighbor_lists.F,
	  fist_nonbond_force.F, input_cp2k_mm.F: Bond correction in Ewald
	  summation based on NL (Toon/Teo - 0006).
	  Note: The bonded correction does no longer use the exclusion
	  lists directly.
	  Therefore it can only be done if there are neighborlists, i.e.
	  when the
	  NONBONDED option in the input is set. This affects four tests
	  with the
	  'NONBONDED F' options is used, but the changes are consistent.
	  There
	  are five other tests with tiny numerical changes. The output of
	  Fist/regtest-5/N3dye_vib_bfgs.inp is rather different because the
	  convergence criteria is met at another point. The values at
	  corresponding iterations are the same.

2010-11-18 13:12  vondele

	* [r10548] lib/dbcsr_block_access.F,
	  lib/dbcsr_block_access__nametype1_.template,
	  lib/dbcsr_block_access_c.F, lib/dbcsr_block_access_d.F,
	  lib/dbcsr_block_access_s.F, lib/dbcsr_block_access_z.F,
	  lib/dbcsr_data_methods.F, lib/dbcsr_error_handling.F,
	  lib/dbcsr_iterator_operations.F,
	  lib/dbcsr_iterator_operations__nametype1_.template,
	  lib/dbcsr_iterator_operations_c.F,
	  lib/dbcsr_iterator_operations_d.F,
	  lib/dbcsr_iterator_operations_s.F,
	  lib/dbcsr_iterator_operations_z.F, lib/dbcsr_ptr_util.F,
	  lib/dbcsr_work_operations.F: more careful_mod's and using it

2010-11-18 05:31  vondele

	* [r10547] fft_tools.F: declare loop bound shared

2010-11-18 04:18  vondele

	* [r10545] cp2k_info.F: Automatic minor version update to 2.2.45

2010-11-17 17:43  tlaino

	* [r10544] fist_neighbor_list_types.F, fist_neighbor_lists.F:
	  simplify code in NL (Toon-Teo 0005)

2010-11-17 16:52  tlaino

	* [r10543] fist_nonbond_force.F: reduce repetitive code (Toon 0004)

2010-11-17 16:04  tlaino

	* [r10542] ewalds_multipole.F, fist_neighbor_list_types.F,
	  fist_neighbor_lists.F, fist_nonbond_force.F: Translate exclusion
	  lists to binary scaling factors (Toon).
	  
	  The force evaluation should no longer depend directly on the
	  exclusion
	  lists, but rather take this information from the neighborlists.
	  This
	  change is done in a few steps and it makes easier to access all
	  1-4
	  information in the nonbonded code. Instead of binary exclusion (0
	  or 1)
	  I introduce a scaling factor from 0 to 1. For now these factors
	  are
	  just 0 or 1, but that will change in later patches. Interactions
	  that
	  are scaled to zero are excluded. This information is only stored
	  for
	  1-2, 1-3 and 1-4 interactions. This will be used to take into
	  account
	  the EI_SCALE14 and VDW_SCALE14 options. We may add similar
	  EI_SCALE13
	  etc. options in future.

2010-11-17 15:41  vondele

	* [r10541] lib/dbcsr_internal_operations.F: count flops correctly

2010-11-17 14:11  tlaino

	* [r10540] topology_generate_util.F: fix double counting bug in
	  onfo generator (Toon 0002)

2010-11-17 13:01  tlaino

	* [r10539] input_cp2k_vib.F, mode_selective.F: Use print_key for
	  MS_RESTART. The mode selective part wrote restart files always to
	  MS_RESTART.
	  This makes the tests very sensitive to the order, probably
	  unintentionally, which is problematic for a regtest script that
	  does all jobs in parallel. (Toon - 0001)

2010-11-17 10:40  tlaino

	* [r10538] qs_pdos.F: prettify

2010-11-17 04:18  vondele

	* [r10536] cp2k_info.F: Automatic minor version update to 2.2.44

2010-11-16 19:26  vondele

	* [r10535] vibrational_analysis.F: use correct positions for output

2010-11-16 10:50  marcella

	* [r10532] input_cp2k_dft.F, qs_pdos.F: PDOS: it is now possible to
	  specify more lists of atoms to compute more local DOS in the same
	  run. The input has been changed

2010-11-16 10:05  vondele

	* [r10531] distribution_methods.F, input_cp2k_distribution.F: add
	  BASIC_SPATIAL_OPTIMIZATION to the mess

2010-11-16 08:35  vondele

	* [r10530] input_cp2k_vib.F: add unit

2010-11-16 04:17  vondele

	* [r10528] cp2k_info.F: Automatic minor version update to 2.2.43

2010-11-15 17:56  tlaino

	* [r10527] csvr_system_utils.F: bug fix (Carlo)

2010-11-15 17:00  krack

	* [r10526] force_fields_input.F, pair_potential.F: Automatic fit of
	  the (default) 5th- and 3rd-order polynomials for BUCK4RANGES

2010-11-15 04:17  vondele

	* [r10524] cp2k_info.F: Automatic minor version update to 2.2.42

2010-11-14 04:18  vondele

	* [r10522] cp2k_info.F: Automatic minor version update to 2.2.41

2010-11-13 04:17  vondele

	* [r10520] cp2k_info.F: Automatic minor version update to 2.2.40

2010-11-12 10:03  krack

	* [r10519] force_env_methods.F: Print correct shell/core atom index
	  Print also grand total force

2010-11-12 09:19  krack

	* [r10518] fist_nonbond_force.F: Cleaning (just one kind variable)

2010-11-12 04:18  vondele

	* [r10516] cp2k_info.F: Automatic minor version update to 2.2.39

2010-11-11 16:23  vondele

	* [r10514] cp_dbcsr_output.F: no need for a pointer

2010-11-11 15:04  vondele

	* [r10513] lib/dbcsr_internal_operations__nametype1_.template: fix
	  template

2010-11-11 14:13  vondele

	* [r10511] cp_dbcsr_output.F, qs_core_hamiltonian.F: refactoring

2010-11-11 10:16  tlaino

	* [r10509] lib/dbcsr_internal_operations_c.F,
	  lib/dbcsr_internal_operations_d.F,
	  lib/dbcsr_internal_operations_s.F,
	  lib/dbcsr_internal_operations_z.F: fix severe syntax errors !

2010-11-11 09:09  vondele

	* [r10508] distribution_methods.F: bug fix to assign proper cost to
	  bins

2010-11-11 04:18  vondele

	* [r10505] cp2k_info.F: Automatic minor version update to 2.2.38

2010-11-10 04:17  vondele

	* [r10503] cp2k_info.F: Automatic minor version update to 2.2.37

2010-11-09 04:17  vondele

	* [r10501] cp2k_info.F: Automatic minor version update to 2.2.36

2010-11-08 04:18  vondele

	* [r10498] cp2k_info.F: Automatic minor version update to 2.2.35

2010-11-07 04:18  vondele

	* [r10496] cp2k_info.F: Automatic minor version update to 2.2.34

2010-11-06 17:32  krack

	* [r10495] fist_intra_force.F, fist_nonbond_force.F: Bug fixes for
	  forces and stress tensor of core-shell model.
	  Finally, analytical and numerical forces are in agreement.

2010-11-06 04:18  vondele

	* [r10492] cp2k_info.F: Automatic minor version update to 2.2.33

2010-11-05 04:18  vondele

	* [r10489] cp2k_info.F: Automatic minor version update to 2.2.32

2010-11-04 20:04  vondele

	* [r10488] cp_dbcsr_output.F: no need for pointers here

2010-11-04 04:18  vondele

	* [r10486] cp2k_info.F: Automatic minor version update to 2.2.31

2010-11-03 15:20  vondele

	* [r10484] cp2k_info.F: ugh ?

2010-11-03 15:07  urban

	* [r10483] cp2k_info.F, cp_dbcsr_interface.F,
	  lib/dbcsr_block_access.F, lib/dbcsr_methods.F,
	  lib/dbcsr_work_operations.F: In finalization, the reshuffle flag
	  now forces reshuffling and compacting of existing data. Changes
	  cp_dbcsr_filter to force reshuffling (and packing) of matrix
	  data.
	  Limits unnecessary memory use when moving matrix data into work
	  data arrays.

2010-11-03 04:18  vondele

	* [r10481] cp2k_info.F: Automatic minor version update to 2.2.30

2010-11-02 11:54  vondele

	* [r10480] realspace_grid_types.F: workaround for a compiler bug

2010-11-02 04:18  vondele

	* [r10477] cp2k_info.F: Automatic minor version update to 2.2.29

2010-11-01 15:57  jgh

	* [r10476] atom_energy.F: Fix bug in response basis for unoccupied
	  l states

2010-11-01 10:21  vondele

	* [r10474] machine_gfortran.F: workaround to load a statically
	  linked binary on some architectures.

2010-11-01 04:18  vondele

	* [r10472] cp2k_info.F: Automatic minor version update to 2.2.28

2010-10-31 13:01  vondele

	* [r10471] timings.F: code proper test

2010-10-31 12:38  vondele

	* [r10470] core_ae.F, core_ppl.F, core_ppnl.F,
	  cp_dbcsr_operations.F, qs_core_hamiltonian.F, qs_ks_methods.F,
	  qs_oce_methods.F, timings.F: improve timings output, do not allow
	  timer names with spaces

2010-10-31 12:37  vondele

	* [r10469] qs_neighbor_lists.F: prettify

2010-10-31 04:18  vondele

	* [r10467] cp2k_info.F: Automatic minor version update to 2.2.27

2010-10-30 16:19  jgh

	* [r10466] OBJECTDEFS, cp_dbcsr_operations.F,
	  cp_linked_list__nametype1_.instantiation, cp_linked_list_sm.F,
	  cp_sm_pool_types.F, qs_neighbor_lists.F: Remove duplicated
	  coordinates from QS neighbor list generation.
	  Remove further left overs from old SM type.

2010-10-30 03:18  vondele

	* [r10464] cp2k_info.F: Automatic minor version update to 2.2.26

2010-10-29 16:35  jgh

	* [r10463] qs_neighbor_lists.F: Reintroduce old type of screening
	  in ppnl neighbor list

2010-10-29 16:11  jgh

	* [r10462] OBJECTDEFS, cp_dbcsr_operations.F, cp_matrix_utils.F,
	  cp_sm_fm_interactions.F, cp_sm_struct.F, ep_methods.F,
	  qs_tddfpt_utils.F, sparse_matrix_output.F, sparse_matrix_types.F:
	  Remove old sparse matrix type completely.

2010-10-29 15:15  jgh

	* [r10461] ep_types.F, qs_tddfpt_utils.F: Remove not used functions
	  depending on old SM type.

2010-10-29 13:26  jgh

	* [r10460] xc_b97.F: Adjusted printing of information.

2010-10-29 03:18  vondele

	* [r10458] cp2k_info.F: Automatic minor version update to 2.2.25

2010-10-28 18:25  vondele

	* [r10457] molecule_kind_types.F, particle_types.F: adjust format

2010-10-28 08:01  vondele

	* [r10454] pw_env_methods.F: refactoring

2010-10-28 05:38  tlaino

	* [r10453] qs_neighbor_list_types.F: Some people just like
	  interfaces.. even when there is no real necessity..

2010-10-28 03:17  vondele

	* [r10451] cp2k_info.F: Automatic minor version update to 2.2.24

2010-10-27 19:50  vondele

	* [r10450] qs_neighbor_list_types.F: no need to be public

2010-10-27 19:17  vondele

	* [r10449] qs_neighbor_list_types.F, qs_neighbor_lists.F: remove
	  some write-only data

2010-10-27 18:57  vondele

	* [r10448] qs_neighbor_list_types.F: More bytes.... easy enough.

2010-10-27 15:09  vondele

	* [r10447] qs_neighbor_list_types.F: save a couple of bytes

2010-10-27 11:14  jgh

	* [r10444] qs_dftb_dispersion.F: Really fix memory leaks.

2010-10-27 10:56  vondele

	* [r10443] input_cp2k_dft.F, qs_environment_types.F,
	  qs_ot_minimizer.F, qs_ot_types.F: Broyden update (Kurt)

2010-10-27 08:06  jgh

	* [r10442] qs_dftb_dispersion.F, scp_dispersion.F: Memory Leaks:
	  deallocate all intermediate arrays

2010-10-27 03:18  vondele

	* [r10439] cp2k_info.F: Automatic minor version update to 2.2.23

2010-10-26 15:33  urban

	* [r10432] lib/dbcsr_internal_operations.F,
	  lib/dbcsr_internal_operations__nametype1_.template,
	  lib/dbcsr_internal_operations_c.F,
	  lib/dbcsr_internal_operations_d.F,
	  lib/dbcsr_internal_operations_s.F,
	  lib/dbcsr_internal_operations_z.F: Bugfix: Skips already-issued
	  partial multiplications.

2010-10-26 13:05  jgh

	* [r10427] qs_kinetic.F: Forgot new routine.

2010-10-26 12:59  jgh

	* [r10426] OBJECTDEFS, admm_methods.F, ai_verfc.F, core_ae.F,
	  core_ppl.F, core_ppnl.F, cp_dbcsr_operations.F, ep_methods.F,
	  external_potential_types.F, fist_neighbor_lists.F,
	  harris_force.F, hartree_local_methods.F, hartree_local_types.F,
	  input_cp2k_dft.F, qmmm_se_energy.F, qs_core_energies.F,
	  qs_core_hamiltonian.F, qs_dftb_coulomb.F, qs_dftb_dispersion.F,
	  qs_dftb_matrices.F, qs_dispersion_pairpot.F, qs_elec_field.F,
	  qs_energy.F, qs_environment_types.F, qs_fermi_contact.F,
	  qs_force.F, qs_ks_atom.F, qs_linres_atom_current.F,
	  qs_linres_current.F, qs_loc_utils.F, qs_moments.F,
	  qs_neighbor_list_types.F, qs_neighbor_lists.F, qs_oce_methods.F,
	  qs_oce_types.F, qs_operators_ao.F, qs_overlap.F,
	  qs_rho_atom_methods.F, qs_spin_orbit.F, rt_propagation_methods.F,
	  rt_propagation_types.F, rt_propagation_utils.F, sap_kind_types.F,
	  scp_dispersion.F, se_core_core.F, se_core_matrix.F,
	  se_fock_matrix_coulomb.F, se_fock_matrix_exchange.F,
	  semi_empirical_types.F, task_list_methods.F, xas_methods.F: Final
	  synchronization with qs_refactoring branch.
	  New QS neighbor list code (1 general routine instead of 5 special
	  ones).
	  New QS neighbor list iterator.
	  Removed N^2 search loops and N^2 memory in neighbor list
	  construction
	  and in neighbor list 3-center iterators.
	  Refactoring of overlap integrals (1 general routine replaces 4
	  old routines).
	  Refactoring of qs_core_hamiltonian - now only contains calls to
	  operator routines.
	  Many other small refactoring steps.
	  Reset 130 regtests due to numerics - changed 3 regtests to get
	  better numerical stability.

2010-10-26 08:00  tlaino

	* [r10425] semi_empirical_types.F: removing unused type

2010-10-26 03:18  vondele

	* [r10423] cp2k_info.F: Automatic minor version update to 2.2.22

2010-10-25 21:33  ibethune

	* [r10422] fft_tools.F: Loop reordering and OpenMP buffer packing
	  in FFT transpose -> speedup for psmp case

2010-10-25 16:11  jgh

	* [r10421] OBJECTDEFS, cp_dbcsr_output.F, distribution_methods.F,
	  efield_utils.F, hfx_communication.F, particle_types.F,
	  qs_external_potential.F, qs_p_env_types.F,
	  qs_wf_history_methods.F, rt_propagation_types.F,
	  semi_empirical_types.F, subcell_types.F: Back porting the
	  qs_refactoring branch. A series of smaller changes
	  and additions.

2010-10-25 14:13  jgh

	* [r10416] OBJECTDEFS, atomic_kind_types.F, basis_set_types.F,
	  cp2k_runs.F, cp_control_types.F, cp_control_utils.F,
	  csvr_system_dynamics.F, csvr_system_init.F,
	  csvr_system_mapping.F, dkh_main.F, dynamical_coeff_methods.F,
	  dynamical_coeff_types.F, environment.F,
	  extended_system_dynamics.F, extended_system_init.F,
	  extended_system_mapping.F, external_potential_types.F,
	  f77_interface.F, force_env_methods.F, force_env_types.F,
	  header.F, input_constants.F, input_cp2k.F, input_cp2k_check.F,
	  input_cp2k_dft.F, input_cp2k_force_eval.F, input_cp2k_motion.F,
	  input_cp2k_restarts.F, input_cp2k_subsys.F, integrator.F,
	  kg_core.F, kg_density.F, kg_diis_methods.F, kg_diis_types.F,
	  kg_energy.F, kg_energy_types.F, kg_energy_utils.F,
	  kg_environment.F, kg_environment_methods.F,
	  kg_environment_types.F, kg_force.F, kg_force_types.F,
	  kg_gpw_collocate_den.F, kg_gpw_correction.F,
	  kg_gpw_fm_mol_methods.F, kg_gpw_fm_mol_types.F,
	  kg_gpw_fm_mol_utils.F, kg_gpw_pw_env_methods.F,
	  kg_gpw_pw_env_types.F, kg_gpw_wf_history.F, kg_intra.F, kg_kxc.F,
	  kg_main.F, kg_neighbor_lists.F, kg_ppl.F, kg_rho_methods.F,
	  kg_rho_types.F, kg_rspw_methods.F, kg_rspw_types.F, kg_scf.F,
	  kg_scf_post.F, kg_scf_types.F, mc_control.F, mc_misc.F,
	  mc_types.F, md_conserved_quantities.F, md_energies.F, md_run.F,
	  qs_all_potential.F, qs_core_hamiltonian.F, qs_energy_types.F,
	  qs_environment_types.F, qs_force.F, qs_force_types.F,
	  qs_interactions.F, qs_ks_methods.F, qs_matrix_pools.F,
	  qs_wf_history_methods.F, qs_wf_history_types.F,
	  thermostat_mapping.F, thermostat_methods.F, thermostat_utils.F:
	  Removing KG options and DKH code (options are still available in
	  Version 2.1 branch);
	  This is the first step of back porting the qs_refactoring branch.

2010-10-25 12:31  vondele

	* [r10415] cp_control_types.F, cp_control_utils.F,
	  input_cp2k_dft.F, kg_environment_methods.F,
	  qs_environment_methods.F, qs_linres_current.F,
	  task_list_methods.F: introduce a SKIP_LOAD_BALANCE_DISTRIBUTED
	  option

2010-10-25 03:17  vondele

	* [r10411] cp2k_info.F: Automatic minor version update to 2.2.21

2010-10-24 03:17  vondele

	* [r10409] cp2k_info.F: Automatic minor version update to 2.2.20

2010-10-23 03:17  vondele

	* [r10407] cp2k_info.F: Automatic minor version update to 2.2.19

2010-10-22 12:04  urban

	* [r10406] lib/dbcsr_internal_operations__nametype1_.template,
	  lib/dbcsr_internal_operations_c.F,
	  lib/dbcsr_internal_operations_d.F,
	  lib/dbcsr_internal_operations_s.F,
	  lib/dbcsr_internal_operations_z.F: Fixes behavior of block
	  multiplication with non-zero product block but zero left/right
	  blocks.

2010-10-22 05:52  tlaino

	* [r10393] OBJECTDEFS, atomic_kind_types.F, damping_dipole_types.F,
	  ewalds_multipole.F, ewalds_multipole_sr.f90, force_field_types.F,
	  force_fields_all.F, force_fields_input.F, force_fields_util.F,
	  input_cp2k_mm.F: dipole damping to the polarizable FF in FIST +
	  regtests (Fist+Rodolphe).
	  Next to come QM/MMpol.

2010-10-22 05:23  tlaino

	* [r10387] force_fields_input.F, input_cp2k_mm.F, pair_potential.F,
	  pair_potential_types.F, pair_potential_util.F: repulsion damping
	  + new non-bonded pot (hard to have with the genpot feature) +
	  regtests (Toon)

2010-10-22 04:30  tlaino

	* [r10386] atom_energy.F, lib/dbcsr_transformations.F: prettify

2010-10-22 03:18  vondele

	* [r10383] cp2k_info.F: Automatic minor version update to 2.2.18

2010-10-21 03:17  vondele

	* [r10381] cp2k_info.F: Automatic minor version update to 2.2.17

2010-10-20 10:56  ibethune

	* [r10376] fft_tools.F: Re-introduce FFT buffer changes (and
	  OpenMP) with fix for grids with unequal dimensiona

2010-10-20 03:17  vondele

	* [r10374] cp2k_info.F: Automatic minor version update to 2.2.16

2010-10-19 15:12  ibethune

	* [r10373] fft_tools.F: Backing out last two commits for bug-fix...

2010-10-19 11:31  ibethune

	* [r10372] fft_tools.F: Added back in OpenMP for xz_to_yz, yz_to_xz

2010-10-19 08:12  ibethune

	* [r10371] fft_tools.F: Replaced pessimistic buffer allocation in
	  fft_scratch with correct size (OpenMP removed for now)

2010-10-19 03:17  vondele

	* [r10369] cp2k_info.F: Automatic minor version update to 2.2.15

2010-10-18 14:39  jgh

	* [r10368] atom_energy.F: Output response basis in Quickstep
	  normalization

2010-10-18 03:17  vondele

	* [r10364] cp2k_info.F: Automatic minor version update to 2.2.14

2010-10-17 03:18  vondele

	* [r10355] cp2k_info.F: Automatic minor version update to 2.2.13

2010-10-16 15:37  marcella

	* [r10354] xas_methods.F, xas_tp_scf.F: xas scf output

2010-10-16 03:17  vondele

	* [r10352] cp2k_info.F: Automatic minor version update to 2.2.12

2010-10-15 15:19  vondele

	* [r10351] helium_io.F, helium_sampling.F, input_cp2k_restarts.F,
	  pint_io.F: prettify

2010-10-15 14:59  vondele

	* [r10350] cp_subsys_methods.F, topology.F, topology_util.F: refine
	  the element extraction scheme (so CA is C if a psf is in use)

2010-10-15 08:46  vondele

	* [r10349] cp_dbcsr_output.F: fix a potential overflow

2010-10-15 03:17  vondele

	* [r10347] cp2k_info.F: Automatic minor version update to 2.2.11

2010-10-14 14:14  hforbert

	* [r10340] helium_io.F, helium_sampling.F, helium_types.F,
	  input_cp2k_restarts.F, pint_io.F, pint_methods.F: Moved
	  helium_update to input_cp2k_restarts, removed restart-related
	  code from PINT and HELIUM, helium restart test added, pint/qs
	  test fixed.
	  [lukasz]

2010-10-14 12:25  vondele

	* [r10339] lib/dbcsr_transformations.F: use the safer (faster)
	  (proper) (?) data size

2010-10-14 03:18  vondele

	* [r10337] cp2k_info.F: Automatic minor version update to 2.2.10

2010-10-13 21:30  urban

	* [r10336] lib/dbcsr_block_access__nametype1_.template,
	  lib/dbcsr_block_access_c.F, lib/dbcsr_block_access_d.F,
	  lib/dbcsr_block_access_s.F, lib/dbcsr_block_access_z.F: The _put
	  and _get_p routines no longer ignore zero-sized blocks.

2010-10-13 14:48  vondele

	* [r10335] helium_io.F: prettify

2010-10-13 13:48  hforbert

	* [r10329] helium_common.F, helium_io.F, helium_sampling.F,
	  input_cp2k_motion.F, input_cp2k_restarts.F, pint_io.F,
	  pint_types.F: PINT restart bug fixed and 2 tests added, He
	  'rotation' restoring in
	  presampling added and thus reset 2 tests, some tests/Pimd
	  cleanups.
	  [lukasz]

2010-10-13 06:36  vondele

	* [r10328] environment.F, input_cp2k.F, timings.F: clean up the
	  trace facility, introducting TRACE_MAX for pruning the traces
	  on-the-fly

2010-10-13 03:17  vondele

	* [r10326] cp2k_info.F: Automatic minor version update to 2.2.9

2010-10-12 15:20  vondele

	* [r10324] pw_grid_types.F, pw_grids.F, qmmm_pw_grid.F,
	  realspace_grid_types.F, xray_diffraction.F: harden grid types

2010-10-12 12:12  vondele

	* [r10323] lib/dbcsr_internal_operations.F: improved heuristics
	  guaranting a linear scaling allocation for sparse matrices

2010-10-12 11:55  vondele

	* [r10322] qs_core_energies.F, qs_neighbor_lists.F: prettify

2010-10-12 11:16  vondele

	* [r10321] lib/dbcsr_dist_operations.F,
	  lib/dbcsr_internal_operations.F,
	  lib/dbcsr_ptr_util__nametype1_.template, lib/dbcsr_ptr_util_c.F,
	  lib/dbcsr_ptr_util_d.F, lib/dbcsr_ptr_util_s.F,
	  lib/dbcsr_ptr_util_z.F, lib/dbcsr_work_operations.F: fix some
	  asserts that should fail but only were warnings.

2010-10-12 11:15  jgh

	* [r10320] qs_core_energies.F, qs_neighbor_lists.F: Reduced memory
	  usage in neighbor lists construction using subgrids

2010-10-12 10:05  vondele

	* [r10319] lib/dbcsr_operations.F: fix if condition in dbcsr_add

2010-10-12 09:01  vondele

	* [r10318] cp_dbcsr_interface.F: make untranspose available as a
	  workaround

2010-10-12 03:17  vondele

	* [r10316] cp2k_info.F: Automatic minor version update to 2.2.8

2010-10-11 14:46  urban

	* [r10315] lib/dbcsr_internal_operations.F, lib/dbcsr_operations.F,
	  lib/dbcsr_work_operations.F: Sane default for work matrix setup
	  in OpenMP;
	  Ensures work matrix indices always exist in finalize even if
	  empty;
	  Heuristics for size of index that is built on-the-fly in the
	  multiply;
	  More appropriate size query in _add; also OpenMP-parallelizes
	  _add.

2010-10-11 12:11  urban

	* [r10314] lib/dbcsr_internal_operations.F: Improves heuristic for
	  product data size; fixes OpenMP scope declaration.

2010-10-11 03:17  vondele

	* [r10312] cp2k_info.F: Automatic minor version update to 2.2.7

2010-10-10 08:27  vondele

	* [r10311] qs_ks_methods.F, qs_scf.F, xas_tp_scf.F: improve
	  density/charges output

2010-10-10 08:27  vondele

	* [r10310] lib/dbcsr_internal_operations.F: fix incorrect format
	  string

2010-10-10 03:17  vondele

	* [r10308] cp2k_info.F: Automatic minor version update to 2.2.6

2010-10-09 18:09  vondele

	* [r10307] cp_dbcsr_output.F: mark an overflow

2010-10-09 18:08  vondele

	* [r10306] cp_dbcsr_operations.F: no need for a pointer here

2010-10-09 07:52  vondele

	* [r10305] cp_dbcsr_interface.F: remove a couple of timesets again,
	  in too often called functions

2010-10-09 03:17  vondele

	* [r10303] cp2k_info.F: Automatic minor version update to 2.2.5

2010-10-08 20:31  vondele

	* [r10302] cp_dbcsr_interface.F: add a couple more timeset/timestop

2010-10-08 11:50  urban

	* [r10299] lib/dbcsr_internal_operations.F: Heuristics to guess the
	  product matrix size in multiply (instead of
	  max. possible).

2010-10-08 11:03  vondele

	* [r10298] qs_core_energies.F: duplicate bugs in duplicate code...
	  fix the same loop

2010-10-08 07:11  urban

	* [r10296] lib/dbcsr_work_operations.F: Removes debugging WRITE.

2010-10-08 06:38  jgh

	* [r10295] qs_neighbor_lists.F: Replace quadratic search loop

2010-10-08 03:17  vondele

	* [r10292] cp2k_info.F: Automatic minor version update to 2.2.4

2010-10-07 20:24  vondele

	* [r10291] qs_initial_guess.F: some small refactoring of the
	  initial guess routine.

2010-10-07 19:55  urban

	* [r10290] cp_dbcsr_interface.F, lib/dbcsr_data_operations.F,
	  lib/dbcsr_index_operations.F, lib/dbcsr_operations.F,
	  lib/dbcsr_operations__nametype1__.template,
	  lib/dbcsr_operations_c_.F, lib/dbcsr_operations_d_.F,
	  lib/dbcsr_operations_s_.F, lib/dbcsr_operations_z_.F,
	  lib/dbcsr_work_operations.F: Finalize removes deleted blocks.
	  Filtering supports quick (just removes
	  blocks from index) and slow (also reduces data storage; use the
	  "thorough"
	  argument) filtering.

2010-10-07 06:07  vondele

	* [r10288] qs_scf.F: use nelectron_total from qs_env

2010-10-07 03:17  vondele

	* [r10286] cp2k_info.F: Automatic minor version update to 2.2.3

2010-10-06 20:17  vondele

	* [r10285] qs_environment.F, qs_environment_types.F: store
	  nelectron_total and nelectron_spin in qs_env

2010-10-06 13:12  vondele

	* [r10284] cp2k.F: test

2010-10-06 11:53  vondele

	* [r10281] cp2k_info.F: Automatic minor version update to 2.2.2

2010-10-06 11:40  vondele

	* [r10280] cp2k_info.F: bump the version of cp2k trunk to 2.2

2010-10-06 03:18  vondele

	* [r10278] cp2k_info.F: Automatic minor version update to 2.1.396

2010-10-05 03:19  vondele

	* [r10277] cp2k_info.F: Automatic minor version update to 2.1.395

2010-10-04 03:17  vondele

	* [r10276] cp2k_info.F: Automatic minor version update to 2.1.394

2010-10-03 03:18  vondele

	* [r10275] cp2k_info.F: Automatic minor version update to 2.1.393

2010-10-02 03:17  vondele

	* [r10274] cp2k_info.F: Automatic minor version update to 2.1.392

2010-10-01 07:47  vondele

	* [r10270] OBJECTDEFS, cp2k_runs.F, cp_iter_types.F,
	  f77_interface.F, input_constants.F, input_cp2k.F,
	  input_cp2k_check.F, input_optimize_input.F, message_passing.F,
	  optimize_input.F, powell.F: facility to optimize parameters in
	  input files

2010-10-01 03:18  vondele

	* [r10269] cp2k_info.F: Automatic minor version update to 2.1.391

2010-09-30 08:33  vweber

	* [r10267] admm_methods.F, core_ae.F, core_ppl.F, core_ppnl.F,
	  cp_dbcsr_interface.F, cp_dbcsr_operations.F, cp_dbcsr_output.F,
	  dft_plus_u.F, dkh_main.F, hfx_communication.F,
	  kg_gpw_collocate_den.F, kg_gpw_fm_mol_methods.F,
	  kg_gpw_fm_mol_utils.F, kg_scf.F,
	  lib/dbcsr_block_operations__nametype1_.template,
	  lib/dbcsr_block_operations_c.F, lib/dbcsr_block_operations_d.F,
	  lib/dbcsr_block_operations_s.F, lib/dbcsr_block_operations_z.F,
	  mulliken.F, population_analyses.F, preconditioner.F,
	  qmmm_se_energy.F, qmmm_se_forces.F, qs_collocate_density.F,
	  qs_core_energies.F, qs_core_hamiltonian.F, qs_dftb_coulomb.F,
	  qs_dftb_matrices.F, qs_elec_field.F, qs_fermi_contact.F,
	  qs_geminals.F, qs_initial_guess.F, qs_integrate_potential.F,
	  qs_ks_atom.F, qs_linres_atom_current.F, qs_linres_current.F,
	  qs_loc_utils.F, qs_moments.F, qs_operators_ao.F, qs_ot.F,
	  qs_rho_atom_methods.F, qs_scf_methods.F, qs_spin_orbit.F,
	  scp_hartree_1center.F, scp_nddo_utils.F, se_core_matrix.F,
	  se_fock_matrix_coulomb.F, se_fock_matrix_exchange.F,
	  task_list_methods.F: get rid of transposition status from dbcsr
	  get/put and iterator (never used).
	  fix a reshape.

2010-09-30 03:17  vondele

	* [r10266] cp2k_info.F: Automatic minor version update to 2.1.390

2010-09-29 15:07  urban

	* [r10265] cp_dbcsr_interface.F: Adds assertions that blocks
	  returned from DBCSR routines are not transposed.

2010-09-29 12:26  vweber

	* [r10257] lib/OBJECTDEFS,
	  lib/dbcsr_internal_operations__nametype1_.template,
	  lib/dbcsr_internal_operations_c.F,
	  lib/dbcsr_internal_operations_d.F,
	  lib/dbcsr_internal_operations_s.F,
	  lib/dbcsr_internal_operations_z.F,
	  lib/dbcsr_performance_driver.F, lib/dbcsr_performance_multiply.F,
	  lib/dbcsr_test_add.F, lib/dbcsr_test_multiply.F,
	  lib/multiply.perf: added a performance driver for dbcsr multiply,
	  fixed flop count in multiply.

2010-09-29 03:17  vondele

	* [r10256] cp2k_info.F: Automatic minor version update to 2.1.389

2010-09-28 20:49  urban

	* [r10255] lib/dbcsr_operations.F: Free speedups for all! Leaves
	  left matrix data "transposed" when it is set to be transposed.

2010-09-28 03:17  vondele

	* [r10254] cp2k_info.F: Automatic minor version update to 2.1.388

2010-09-27 22:26  urban

	* [r10253] lib/dbcsr_iterator_operations.F: Fixes & reduces
	  critical section occurrence for dynamic OpenMP iterators.

2010-09-27 13:38  vweber

	* [r10251] lib/dbcsr_internal_operations.F, lib/dbcsr_test_add.F:
	  dbcsr_multiply: loop over the local A rows (as before).

2010-09-27 07:33  urban

	* [r10250] lib/dbcsr_operations.F: Adds declared shared flag to
	  iterator in OpenMP section.

2010-09-27 03:18  vondele

	* [r10249] cp2k_info.F: Automatic minor version update to 2.1.387

2010-09-26 13:17  vondele

	* [r10245] task_list_methods.F: add a comment on a memory
	  bottleneck

2010-09-26 03:17  vondele

	* [r10244] cp2k_info.F: Automatic minor version update to 2.1.386

2010-09-25 07:51  vondele

	* [r10243] cp_fm_types.F: some more timeset

2010-09-25 03:17  vondele

	* [r10242] cp2k_info.F: Automatic minor version update to 2.1.385

2010-09-24 15:11  vondele

	* [r10241] pw_grids.F: small speedup of pw_grid_sort

2010-09-24 13:26  vondele

	* [r10240] molecule_kind_types.F: skip molecule type info if each
	  atom is its own mol

2010-09-24 13:24  vondele

	* [r10239] pw_grids.F: add another timeset

2010-09-24 13:11  vondele

	* [r10238] particle_types.F: slightly adjust format

2010-09-24 12:08  vondele

	* [r10237] cp_matrix_utils.F, ep_methods.F, et_coupling.F,
	  kg_environment_methods.F, kg_scf.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_matrix_pools.F, qs_p_env_methods.F,
	  qs_scf.F, qs_wf_history_methods.F: s_sm_pools is nearly dead, but
	  KG rules.

2010-09-24 11:42  vweber

	* [r10234] lib/OBJECTDEFS, lib/dbcsr_block_operations.F,
	  lib/dbcsr_data_methods.F, lib/dbcsr_io.F, lib/dbcsr_methods.F,
	  lib/dbcsr_test_add.F, lib/dbcsr_test_driver.F,
	  lib/dbcsr_test_methods.F, lib/dbcsr_test_multiply.F,
	  lib/dbcsr_types.F, lib/dbcsr_work_operations.F: fixed wrong logic
	  for antisymmetric matrices, added (anti)hermitian types and added
	  tester for dbcsr_add

2010-09-24 10:08  vondele

	* [r10232] input_cp2k_dft.F, qs_environment_types.F,
	  qs_ot_minimizer.F: Broyden update, improvements, and getting rid
	  of isnan (Kurt Baarman)

2010-09-24 03:17  vondele

	* [r10231] cp2k_info.F: Automatic minor version update to 2.1.384

2010-09-23 20:58  urban

	* [r10230] lib/dbcsr_index_operations.F, lib/dbcsr_util.F,
	  lib/dbcsr_work_operations.F: Removes obvious max 65k block (and
	  hence atom) limit in DBCSR.

2010-09-23 17:26  tlaino

	* [r10229] qs_ot_minimizer.F: fix bug

2010-09-23 16:34  tlaino

	* [r10228] qs_ot_minimizer.F: restore compilation with NAG

2010-09-23 13:37  tlaino

	* [r10227] qs_ot_scf.F: prettify

2010-09-23 03:17  vondele

	* [r10226] cp2k_info.F: Automatic minor version update to 2.1.383

2010-09-22 12:11  vweber

	* [r10225] lib/dbcsr_test_driver.F, lib/dbcsr_test_multiply.F:
	  cleanup dbcsr tester

2010-09-22 03:17  vondele

	* [r10224] cp2k_info.F: Automatic minor version update to 2.1.382

2010-09-21 12:24  vweber

	* [r10217] lib/dbcsr_operations.F, lib/dbcsr_test_driver.F,
	  lib/dbcsr_test_multiply.F: fix lower limits in dbcsr_multiply
	  (block limits), reset few regtests (numerics) and reduced nbr of
	  SCF in ZrF2-PM6.inp

2010-09-21 03:17  vondele

	* [r10216] cp2k_info.F: Automatic minor version update to 2.1.381

2010-09-20 13:39  vondele

	* [r10215] input_cp2k_dft.F, qs_environment_types.F,
	  qs_ot_minimizer.F, qs_ot_scf.F, qs_ot_types.F, qs_scf.F: improved
	  broyden minimization with adaptive sigma (Kurt Baarman)

2010-09-20 13:38  urban

	* [r10214] lib/dbcsr_test_multiply.F: Picky CVS...

2010-09-20 13:06  urban

	* [r10213] cp_dbcsr_interface.F, lib/dbcsr_block_operations.F,
	  lib/dbcsr_data_methods.F, lib/dbcsr_io.F, lib/dbcsr_operations.F,
	  lib/dbcsr_operations__nametype1__.template,
	  lib/dbcsr_operations_c_.F, lib/dbcsr_operations_d_.F,
	  lib/dbcsr_operations_s_.F, lib/dbcsr_operations_z_.F,
	  preconditioner.F: Splits dbcsr_scale into separate
	  scale-by-scalar and scale-by-matrix
	  subroutines.
	  Fixes block scaling.
	  Adds rank-2 block printing.

2010-09-20 03:17  vondele

	* [r10212] cp2k_info.F: Automatic minor version update to 2.1.380

2010-09-19 03:18  vondele

	* [r10211] cp2k_info.F: Automatic minor version update to 2.1.379

2010-09-18 03:18  vondele

	* [r10210] cp2k_info.F: Automatic minor version update to 2.1.378

2010-09-17 13:14  vweber

	* [r10203] admm_methods.F, cp_dbcsr_operations.F,
	  cp_dbcsr_output.F, dbcsr_tests.F, lib/dbcsr_dist_operations.F,
	  lib/dbcsr_example_1.F, lib/dbcsr_example_2.F,
	  lib/dbcsr_example_3.F, lib/dbcsr_internal_operations.F,
	  lib/dbcsr_io.F, lib/dbcsr_iterator_operations.F,
	  lib/dbcsr_methods.F, lib/dbcsr_operations.F,
	  lib/dbcsr_test_methods.F, lib/dbcsr_test_multiply.F,
	  lib/dbcsr_transformations.F, lib/dbcsr_types.F, lib/dbcsr_util.F,
	  lib/dbcsr_work_operations.F, preconditioner.F,
	  qs_linres_current.F, qs_linres_op.F, qs_mo_methods.F,
	  qs_operators_ao.F, qs_ot_eigensolver.F, qs_ot_scf.F,
	  qs_ot_types.F, qs_overlap.F, qs_scf.F: fix upper limits for the
	  multiply. clean matrix types and transposition status.

2010-09-17 03:18  vondele

	* [r10201] cp2k_info.F: Automatic minor version update to 2.1.377

2010-09-16 10:36  vweber

	* [r10195] lib/dbcsr_block_access__nametype1_.template,
	  lib/dbcsr_block_access_c.F, lib/dbcsr_block_access_d.F,
	  lib/dbcsr_block_access_s.F, lib/dbcsr_block_access_z.F,
	  lib/dbcsr_block_operations.F, lib/dbcsr_io.F,
	  lib/dbcsr_operations.F, lib/dbcsr_test_methods.F,
	  lib/dbcsr_test_multiply.F, lib/param_dbcsr_multiply: fix few bugs
	  in multiply and block access.

2010-09-16 03:17  vondele

	* [r10194] cp2k_info.F: Automatic minor version update to 2.1.376

2010-09-15 09:21  urban

	* [r10192] lib/dbcsr_operations.F, lib/dbcsr_transformations.F:
	  Avoid unecessary memory copies (and honor the argument) when
	  doing
	  transposes.

2010-09-15 03:17  vondele

	* [r10191] cp2k_info.F: Automatic minor version update to 2.1.375

2010-09-14 08:29  urban

	* [r10188] input_cp2k_distribution.F: Changes the default 2-D
	  distribution (BASIC_OPTIMIZATION=TRUE and
	  COST_MODEL=COST_MODEL BLOCK_COUNT in the
	  FORCE/EVAL/DFT/QS/DISTRIBUTION
	  section).
	  Free speedups for everyone!

2010-09-14 03:17  vondele

	* [r10187] cp2k_info.F: Automatic minor version update to 2.1.374

2010-09-13 22:11  marcella

	* [r10185] qs_scf.F, qs_scf_diagonalization.F, xas_methods.F,
	  xas_tp_scf.F: change default for direct mixing in XAS

2010-09-13 13:58  vondele

	* [r10184] integrator.F: clean

2010-09-13 03:17  vondele

	* [r10183] cp2k_info.F: Automatic minor version update to 2.1.373

2010-09-12 03:17  vondele

	* [r10182] cp2k_info.F: Automatic minor version update to 2.1.372

2010-09-11 03:17  vondele

	* [r10181] cp2k_info.F: Automatic minor version update to 2.1.371

2010-09-10 14:10  vweber

	* [r10180] lib/OBJECTDEFS, lib/dbcsr_blas_operations.F,
	  lib/dbcsr_message_passing.F, lib/dbcsr_test_driver.F,
	  lib/dbcsr_test_methods.F, lib/dbcsr_test_multiply.F,
	  lib/param_dbcsr_multiply: added a test for dbcsr

2010-09-10 07:50  ibethune

	* [r10179] task_list_methods.F: Fix out-of-bounds issue (psmp only)

2010-09-10 03:17  vondele

	* [r10178] cp2k_info.F: Automatic minor version update to 2.1.370

2010-09-09 13:34  urban

	* [r10177] lib/dbcsr_transformations.F: Another explicit
	  deallocation of thread-private allocatable array.

2010-09-09 11:59  urban

	* [r10176] lib/dbcsr_internal_operations.F,
	  lib/dbcsr_transformations.F: Adds explicit per-thread data
	  resizing (in multiply).
	  make_images: converts some OMP SINGLE statements to OMP MASTER
	  and adds
	  a necessary critical section; explicitly deallocates
	  thread-private
	  allocatable arrays (fixes gfortran 4.3 OpenMP memory leaks).

2010-09-09 11:41  vondele

	* [r10175] cp_parser_types.F: deallocate proper var

2010-09-09 03:17  vondele

	* [r10174] cp2k_info.F: Automatic minor version update to 2.1.369

2010-09-08 11:21  krack

	* [r10173] motion_utils.F: Write headline to *.stress files

2010-09-08 03:17  vondele

	* [r10172] cp2k_info.F: Automatic minor version update to 2.1.368

2010-09-07 11:32  krack

	* [r10166] cg_optimizer.F, force_env_methods.F, gopt_f77_methods.F,
	  gopt_f_methods.F, gopt_f_types.F, input_cp2k_force_eval.F,
	  pair_potential.F: * Enable geometry optimisation for core-shell
	  model
	  * 3 new regtests added to check the forces calculated with the
	  core-shell model
	  * Printing of FIST forces updated

2010-09-07 08:39  vweber

	* [r10165] dbcsr_tests.F, lib/OBJECTDEFS, lib/dbcsr_test_methods.F:
	  move test matrix generations into libdbcsr

2010-09-07 03:17  vondele

	* [r10164] cp2k_info.F: Automatic minor version update to 2.1.367

2010-09-06 13:28  krack

	* [r10163] fist_nonbond_force.F: * Bug fix for forces and stress
	  tensor of the core-shell model
	  * Forces were wrong since April 2010
	  * Reset of 46 regtests

2010-09-06 11:12  krack

	* [r10162] atomic_kind_types.F, external_potential_types.F,
	  fist_pol_scf.F: prettify

2010-09-06 03:18  vondele

	* [r10161] cp2k_info.F: Automatic minor version update to 2.1.366

2010-09-05 03:18  vondele

	* [r10160] cp2k_info.F: Automatic minor version update to 2.1.365

2010-09-04 03:18  vondele

	* [r10159] cp2k_info.F: Automatic minor version update to 2.1.364

2010-09-03 22:54  cjmundy

	* [r10158] fist_pol_scf.F: Bug fix for Dangchang regtests.
	  Agreement with original code.

2010-09-03 20:27  cjmundy

	* [r10157] atomic_kind_types.F, external_potential_types.F,
	  fist_pol_scf.F, force_field_types.F, force_fields_all.F,
	  force_fields_input.F, input_cp2k_mm.F: Self-consistent Quadrupole
	  capability. Regtests ok. Examples coming.

2010-09-03 12:45  krack

	* [r10155] pair_potential_coulomb.F: * Two single-precision
	  constants introducing a numerical noise of 1.0E-6 replaced
	  * Reset of 204 regtests due to numerical noise
	  * Please, check new code (especially basic functions) always for
	  a missing "_dp" and use the constants from the module
	  mathconstants preferibly to avoid such annoying incidents

2010-09-03 10:55  urban

	* [r10154] lib/dbcsr_internal_operations.F,
	  lib/dbcsr_internal_operations__nametype1_.template,
	  lib/dbcsr_internal_operations_c.F,
	  lib/dbcsr_internal_operations_d.F,
	  lib/dbcsr_internal_operations_s.F,
	  lib/dbcsr_internal_operations_z.F: Factors and C-matrix resizing
	  and allows MATMUL non-BLAS GEMMs.

2010-09-03 03:18  vondele

	* [r10153] cp2k_info.F: Automatic minor version update to 2.1.363

2010-09-02 12:25  vweber

	* [r10150] lib/dbcsr_plasma_interface.F: ...the plasma interface.

2010-09-02 12:21  vweber

	* [r10149] lib/OBJECTDEFS, lib/dbcsr_internal_operations.F,
	  lib/dbcsr_internal_operations__nametype1_.template,
	  lib/dbcsr_internal_operations_c.F,
	  lib/dbcsr_internal_operations_d.F,
	  lib/dbcsr_internal_operations_s.F,
	  lib/dbcsr_internal_operations_z.F, lib/dbcsr_methods.F,
	  lib/dbcsr_operations.F: added plasma (optional) for gemms in
	  dbcsr

2010-09-02 03:18  vondele

	* [r10148] cp2k_info.F: Automatic minor version update to 2.1.362

2010-09-01 15:08  krack

	* [r10147] force_env_methods.F: Remove commented debug lines

2010-09-01 08:41  ibethune

	* [r10146] task_list_methods.F: OpenMP parallelisation for data
	  packing and unpacking

2010-09-01 03:18  vondele

	* [r10143] cp2k_info.F: Automatic minor version update to 2.1.361

2010-08-31 19:35  vweber

	* [r10142] cp_dbcsr_interface.F, lib/dbcsr_transformations.F,
	  qs_ot_scf.F: fix bug with scp and parallel

2010-08-31 09:27  urban

	* [r10141] cluster_methods.F, cp_dbcsr_interface.F,
	  cp_dbcsr_methods.F, cp_dbcsr_operations.F, cp_dbcsr_types.F,
	  cp_dbcsr_xlat.F, distribution_methods.F, environment.F,
	  lib/dbcsr_methods.F, lib/dbcsr_types.F,
	  lib/dbcsr_work_operations.F: * Allows creating a matrix from a
	  given matrix template.
	  * Temporary hack in cp_dbcsr_interface & distribution_methods to
	  help use clusters in multiply, test multiply speed.
	  * Adds basic matrix clustering routine to cp_dbcsr_interface.
	  * Clustering fills cluster2particle map; adds two new cluster
	  methods.
	  * Separates "blocked" row & column block sizes/offsets and
	  distribution from the clustered ones: updates block<->cluster
	  mapping methods and adds routines to convert block sizes/offsets
	  and distribution.
	  * Adds a distribution remap libdbcsr distribution_obj and some
	  get/set metods. Needed to get placement of symmetric matrix
	  blocks on the same process as the clustered block.

2010-08-31 03:17  vondele

	* [r10140] cp2k_info.F: Automatic minor version update to 2.1.360

2010-08-30 14:38  vweber

	* [r10139] lib/OBJECTDEFS, lib/dbcsr_example_1.F,
	  lib/dbcsr_example_2.F, lib/dbcsr_example_3.F: add examples for
	  dbcsr

2010-08-30 14:13  krack

	* [r10138] cp2k_debug.F, force_env_methods.F, md_energies.F: Same
	  output for numerical and analytical stress tensor. Enable direct
	  regtest of differences between numerical and analytical stress
	  tensor.

2010-08-30 03:17  vondele

	* [r10135] cp2k_info.F: Automatic minor version update to 2.1.359

2010-08-29 03:17  vondele

	* [r10134] cp2k_info.F: Automatic minor version update to 2.1.358

2010-08-28 03:17  vondele

	* [r10133] cp2k_info.F: Automatic minor version update to 2.1.357

2010-08-27 16:59  jgh

	* [r10130] input_cp2k_atom.F: New default EPS_EIGENVALUE (10^-12)
	  in atom calculation, reset 90+ regtests

2010-08-27 15:57  jgh

	* [r10129] qs_dispersion_pairpot.F, qs_neighbor_lists.F: New
	  definition of vdW radius (now in line with manual), bug fix for
	  E9 LRC,
	  13 regtests reset

2010-08-27 13:05  ibethune

	* [r10128] task_list_methods.F: Remove unnecessary zeroing

2010-08-27 07:00  vondele

	* [r10127] admm_types.F, bibliography.F, input_cp2k_dft.F,
	  input_cp2k_subsys.F: add citation for ADMM

2010-08-27 03:18  vondele

	* [r10126] cp2k_info.F: Automatic minor version update to 2.1.356

2010-08-26 14:21  krack

	* [r10125] force_env_methods.F: Missing _dp added. 4 regtest reset
	  due to numerical noise

2010-08-26 12:25  ibethune

	* [r10124] qs_collocate_density.F, qs_integrate_potential.F: Fix
	  OpenMP data scoping, remove unnecessary barrier

2010-08-26 03:18  vondele

	* [r10123] cp2k_info.F: Automatic minor version update to 2.1.355

2010-08-25 03:17  vondele

	* [r10122] cp2k_info.F: Automatic minor version update to 2.1.354

2010-08-24 03:18  vondele

	* [r10121] cp2k_info.F: Automatic minor version update to 2.1.353

2010-08-23 15:12  tlaino

	* [r10120] colvar_methods.F: angle defined between 0 and Pi

2010-08-23 03:18  vondele

	* [r10119] cp2k_info.F: Automatic minor version update to 2.1.352

2010-08-22 03:18  vondele

	* [r10118] cp2k_info.F: Automatic minor version update to 2.1.351

2010-08-21 03:17  vondele

	* [r10117] cp2k_info.F: Automatic minor version update to 2.1.350

2010-08-20 09:40  krack

	* [r10116] motion_utils.F: Cell file headline corrected

2010-08-20 03:18  vondele

	* [r10115] cp2k_info.F: Automatic minor version update to 2.1.349

2010-08-19 17:46  vweber

	* [r10114] cluster_methods.F, cluster_types.F, input_constants.F,
	  input_cp2k_distribution.F: posibility to cluster atoms with small
	  block on heavier ones.

2010-08-19 06:36  vondele

	* [r10113] cp2k_runs.F, cp_parser_inpp_types.F, cp_parser_types.F,
	  ep_methods.F, f77_interface.F, input_cp2k.F, mc_control.F: allow
	  for initializing the parser with a set of known initial variables

2010-08-19 03:18  vondele

	* [r10112] cp2k_info.F: Automatic minor version update to 2.1.348

2010-08-18 14:52  urban

	* [r10111] cp_dbcsr_output.F, lib/dbcsr_block_buffers.F,
	  lib/dbcsr_block_buffers__nametype1_.template,
	  lib/dbcsr_block_buffers_c.F, lib/dbcsr_block_buffers_d.F,
	  lib/dbcsr_block_buffers_s.F, lib/dbcsr_block_buffers_z.F,
	  qs_core_hamiltonian.F, qs_overlap.F: Shortens routine names to
	  .LE. 31.

2010-08-18 08:09  jgh

	* [r10109] qs_overlap.F: Simplify setup of DBCSR matrix

2010-08-18 03:18  vondele

	* [r10108] cp2k_info.F: Automatic minor version update to 2.1.347

2010-08-17 18:43  vweber

	* [r10107] cluster_methods.F: bug fix

2010-08-17 03:18  vondele

	* [r10102] cp2k_info.F: Automatic minor version update to 2.1.346

2010-08-16 15:41  vondele

	* [r10098] cluster_buffers.F, cp_dbcsr_methods.F: prettify

2010-08-16 07:20  urban

	* [r10097] cluster_buffers.F, cp_dbcsr_methods.F: Fixes missing
	  OpenMP USE and silences chatty warning.

2010-08-16 03:18  vondele

	* [r10096] cp2k_info.F: Automatic minor version update to 2.1.345

2010-08-15 03:18  vondele

	* [r10095] cp2k_info.F: Automatic minor version update to 2.1.344

2010-08-14 03:17  vondele

	* [r10094] cp2k_info.F: Automatic minor version update to 2.1.343

2010-08-13 15:30  tlaino

	* [r10093] helium_methods.F, qs_dftb_matrices.F: prettify

2010-08-13 11:08  urban

	* [r10090] OBJECTDEFS, cluster_buffers.F, cluster_methods.F,
	  cp_dbcsr_interface.F, cp_dbcsr_methods.F, cp_dbcsr_types.F,
	  cp_dbcsr_xlat.F, lib/dbcsr_block_buffers.F,
	  lib/dbcsr_data_methods.F,
	  lib/dbcsr_data_methods__nametype1_.template,
	  lib/dbcsr_data_methods_c.F, lib/dbcsr_data_methods_d.F,
	  lib/dbcsr_data_methods_s.F, lib/dbcsr_data_methods_z.F,
	  lib/dbcsr_types.F: Preparation for clustering:
	  Moves CP DBCSR type methods into a separate cp_dbcsr_methods
	  module.
	  Adds cp_dbcsr_xlat module for the heavy code using for mappings
	  and translations and cluster_buffers for dealing with the
	  buffering.
	  Buffers as preparation for clustering:
	  * expands buffer capabalities (pointer to data backing instead of
	  implied single master);
	  * allows querying the appropriate data type for an array.
	  Adds buffer flushing to routines that need it.
	  Adds mapping subtypes and some utility functions to lookup
	  cluster<->buffer maps.

2010-08-13 03:17  vondele

	* [r10089] cp2k_info.F: Automatic minor version update to 2.1.342

2010-08-12 14:28  hforbert

	* [r10088] helium_io.F, helium_methods.F, helium_types.F,
	  input_cp2k_check.F, input_cp2k_motion.F: Added possibility to
	  extend number of He environments if more cpus
	  become available after a restart (lukasz).

2010-08-12 09:17  vweber

	* [r10077] cluster_methods.F, cluster_types.F,
	  distribution_methods.F, input_constants.F,
	  input_cp2k_distribution.F: added clustering hydrogen on heavier
	  atoms, fixed problems while clustering 0d, 1d and 2d periodic
	  systems and
	  added regs

2010-08-12 03:17  vondele

	* [r10076] cp2k_info.F: Automatic minor version update to 2.1.341

2010-08-11 17:13  tkuehne

	* [r10075] cell_opt.F, dynamical_coeff_types.F, geo_opt.F,
	  qs_dftb_coulomb.F, qs_dftb_matrices.F, qs_ot_minimizer.F: DFTB
	  Stress Tensor (4 regtests are reseatted) + minor typos

2010-08-11 09:36  vweber

	* [r10074] cp_dbcsr_operations.F, qs_integrate_potential.F: fixed
	  ssmp compilation from previous commit

2010-08-11 08:15  vweber

	* [r10073] admm_methods.F, core_ae.F, core_ppl.F, core_ppnl.F,
	  cp_dbcsr_cholesky.F, cp_dbcsr_diag.F, cp_dbcsr_interface.F,
	  cp_dbcsr_operations.F, cp_dbcsr_output.F, cp_dbcsr_types.F,
	  cp_ddapc.F, cp_matrix_utils.F, dft_plus_u.F, dkh_main.F,
	  ep_methods.F, ep_qs_types.F, et_coupling_types.F, harris_force.F,
	  harris_functional.F, hfx_communication.F, hfx_derivatives.F,
	  hfx_energy_potential.F, hfx_helpers.F, kg_environment_methods.F,
	  kg_force.F, kg_gpw_collocate_den.F, kg_gpw_correction.F,
	  kg_gpw_fm_mol_methods.F, kg_gpw_fm_mol_utils.F,
	  kg_gpw_wf_history.F, kg_scf.F, kg_scf_post.F, molecular_states.F,
	  mulliken.F, population_analyses.F, preconditioner.F,
	  preconditioner_types.F, qmmm_se_energy.F, qmmm_se_forces.F,
	  qs_collocate_density.F, qs_conductivity.F, qs_core_energies.F,
	  qs_core_hamiltonian.F, qs_dftb_coulomb.F, qs_dftb_matrices.F,
	  qs_diis.F, qs_elec_field.F, qs_energy.F,
	  qs_environment_methods.F, qs_environment_types.F,
	  qs_fermi_contact.F, qs_force.F, qs_geminals.F,
	  qs_gspace_mixing.F, qs_initial_guess.F, qs_integrate_potential.F,
	  qs_kpp1_env_methods.F, qs_kpp1_env_types.F,
	  qs_ks_apply_restraints.F, qs_ks_atom.F, qs_ks_methods.F,
	  qs_ks_qmmm_types.F, qs_linres_atom_current.F,
	  qs_linres_current.F, qs_linres_current_utils.F,
	  qs_linres_epr_ownutils.F, qs_linres_issc_utils.F,
	  qs_linres_methods.F, qs_linres_module.F, qs_linres_op.F,
	  qs_linres_types.F, qs_loc_methods.F, qs_loc_types.F,
	  qs_loc_utils.F, qs_matrix_pools.F, qs_mo_methods.F,
	  qs_mo_types.F, qs_moments.F, qs_operators_ao.F, qs_ot.F,
	  qs_ot_eigensolver.F, qs_ot_minimizer.F, qs_ot_scf.F,
	  qs_ot_types.F, qs_overlap.F, qs_p_env_methods.F,
	  qs_p_env_types.F, qs_pdos.F, qs_rho_atom_methods.F,
	  qs_rho_methods.F, qs_rho_types.F, qs_scf.F,
	  qs_scf_diagonalization.F, qs_scf_methods.F, qs_scf_post_gpw.F,
	  qs_scf_post_se.F, qs_scf_types.F, qs_spin_orbit.F,
	  qs_tddfpt_utils.F, qs_wf_history_methods.F,
	  qs_wf_history_types.F, rt_make_propagators.F,
	  rt_propagation_methods.F, rt_propagation_output.F,
	  rt_propagation_types.F, rt_propagation_utils.F,
	  rt_propagator_init.F, s_square_methods.F, scp_environment.F,
	  scp_environment_types.F, scp_hartree_1center.F, scp_nddo_utils.F,
	  se_core_matrix.F, se_fock_matrix.F, se_fock_matrix_coulomb.F,
	  se_fock_matrix_dbg.F, se_fock_matrix_exchange.F, stm_images.F,
	  task_list_methods.F, xas_env_types.F, xas_methods.F,
	  xas_restart.F, xas_tp_scf.F, xc_pot_saop.F: improved interface
	  cp/dbcsr, cleanup code (avoiding direct access to dbcsr data
	  directly). and prepared for clustering

2010-08-11 03:18  vondele

	* [r10072] cp2k_info.F: Automatic minor version update to 2.1.340

2010-08-10 13:48  urban

	* [r10071] distribution_methods.F: Update the cluster pricing
	  model.

2010-08-10 12:41  urban

	* [r10069] distribution_methods.F: Corrects sorting order and block
	  indexing for the new basic 2-D
	  distribution optimization.

2010-08-10 12:07  krack

	* [r10068] bibliography.F: DOI corrected

2010-08-10 03:18  vondele

	* [r10063] cp2k_info.F: Automatic minor version update to 2.1.339

2010-08-09 11:33  vweber

	* [r10059] OBJECTDEFS, admm_methods.F, core_ae.F, core_ppl.F,
	  core_ppnl.F, cp_dbcsr_cholesky.F, cp_dbcsr_diag.F,
	  cp_dbcsr_interface.F, cp_dbcsr_operations.F, cp_dbcsr_output.F,
	  cp_dbcsr_types.F, cp_ddapc.F, dft_plus_u.F, dkh_main.F,
	  ep_methods.F, ep_qs_types.F, et_coupling.F, et_coupling_types.F,
	  harris_force.F, harris_functional.F, hfx_communication.F,
	  hfx_derivatives.F, hfx_energy_potential.F,
	  kg_environment_methods.F, kg_force.F, kg_gpw_collocate_den.F,
	  kg_gpw_correction.F, kg_gpw_fm_mol_methods.F,
	  kg_gpw_fm_mol_utils.F, kg_gpw_wf_history.F, kg_scf.F,
	  kg_scf_post.F, molecular_states.F, mulliken.F,
	  population_analyses.F, preconditioner.F, preconditioner_types.F,
	  qmmm_se_energy.F, qmmm_se_forces.F, qs_collocate_density.F,
	  qs_conductivity.F, qs_core_hamiltonian.F, qs_dftb_coulomb.F,
	  qs_dftb_matrices.F, qs_diis.F, qs_elec_field.F, qs_energy.F,
	  qs_environment_methods.F, qs_environment_types.F,
	  qs_fermi_contact.F, qs_force.F, qs_geminals.F,
	  qs_gspace_mixing.F, qs_initial_guess.F, qs_integrate_potential.F,
	  qs_kpp1_env_methods.F, qs_kpp1_env_types.F,
	  qs_ks_apply_restraints.F, qs_ks_atom.F, qs_ks_methods.F,
	  qs_ks_qmmm_types.F, qs_linres_atom_current.F,
	  qs_linres_current.F, qs_linres_current_utils.F,
	  qs_linres_epr_ownutils.F, qs_linres_issc_utils.F,
	  qs_linres_methods.F, qs_linres_module.F, qs_linres_op.F,
	  qs_linres_types.F, qs_loc_methods.F, qs_loc_types.F,
	  qs_loc_utils.F, qs_matrix_pools.F, qs_mo_methods.F,
	  qs_mo_types.F, qs_moments.F, qs_operators_ao.F, qs_ot.F,
	  qs_ot_eigensolver.F, qs_ot_minimizer.F, qs_ot_scf.F,
	  qs_ot_types.F, qs_overlap.F, qs_p_env_methods.F,
	  qs_p_env_types.F, qs_pdos.F, qs_rho_atom_methods.F,
	  qs_rho_methods.F, qs_rho_types.F, qs_scf.F,
	  qs_scf_diagonalization.F, qs_scf_methods.F, qs_scf_post_gpw.F,
	  qs_scf_post_se.F, qs_scf_types.F, qs_spin_orbit.F,
	  qs_tddfpt_eigensolver.F, qs_tddfpt_utils.F,
	  qs_wf_history_methods.F, qs_wf_history_types.F,
	  rt_make_propagators.F, rt_propagation_methods.F,
	  rt_propagation_output.F, rt_propagation_types.F,
	  rt_propagation_utils.F, rt_propagator_init.F, s_square_methods.F,
	  scp_environment.F, scp_environment_types.F,
	  scp_hartree_1center.F, scp_nddo_utils.F, se_core_matrix.F,
	  se_fock_matrix.F, se_fock_matrix_coulomb.F, se_fock_matrix_dbg.F,
	  se_fock_matrix_exchange.F, stm_images.F, task_list_methods.F,
	  xas_env_types.F, xas_methods.F, xas_restart.F, xas_tp_scf.F,
	  xc_pot_saop.F: cleanup dbcsr interface, split cp_dbcsr_operations
	  module into interface, types and operations.

2010-08-09 08:06  vweber

	* [r10055] cluster_methods.F, cluster_types.F: cleanup

2010-08-09 03:17  vondele

	* [r10054] cp2k_info.F: Automatic minor version update to 2.1.338

2010-08-08 03:17  vondele

	* [r10053] cp2k_info.F: Automatic minor version update to 2.1.337

2010-08-07 03:18  vondele

	* [r10052] cp2k_info.F: Automatic minor version update to 2.1.336

2010-08-06 14:38  urban

	* [r10048] distribution_methods.F: Uses the basic 2-D distribution
	  generator when clustering is used.

2010-08-06 12:52  urban

	* [r10045] distribution_methods.F, input_cp2k_distribution.F,
	  mathlib.F: An O(Nlog(N)) 2-D distribution generator
	  (BASIC_OPTIMIZATION in the
	  DFT%QS%DISTRIBUTION section).

2010-08-06 12:50  urban

	* [r10042] lib/OBJECTDEFS, lib/min_heap.F: Adds a minimum-heap data
	  structure.

2010-08-06 09:31  vweber

	* [r10041] OBJECTDEFS, cluster_methods.F, cluster_types.F,
	  distribution_methods.F, input_constants.F,
	  input_cp2k_distribution.F, kg_environment_methods.F,
	  qs_environment_methods.F: clustering

2010-08-06 03:17  vondele

	* [r10040] cp2k_info.F: Automatic minor version update to 2.1.335

2010-08-05 03:18  vondele

	* [r10039] cp2k_info.F: Automatic minor version update to 2.1.334

2010-08-04 13:28  urban

	* [r10037] lib/dbcsr_block_access.F, lib/dbcsr_work_operations.F:
	  Corrects matrix addition in the multiplication (triggered by
	  serial sm+fmfm^T).
	  Also fixes a bug with pointer assignment to transposed blocks
	  (not used).

2010-08-04 03:18  vondele

	* [r10035] cp2k_info.F: Automatic minor version update to 2.1.333

2010-08-03 14:20  krack

	* [r10034] qs_ks_methods.F, qs_rho_methods.F, qs_scf.F,
	  qs_scf_post_gpw.F: Provide proper headlines for the relevant SCF
	  matrices

2010-08-03 03:18  vondele

	* [r10033] cp2k_info.F: Automatic minor version update to 2.1.332

2010-08-02 07:49  vondele

	* [r10032] xc_perdew86.F: Fix intent (Jason).

2010-08-02 03:17  vondele

	* [r10031] cp2k_info.F: Automatic minor version update to 2.1.331

2010-08-01 03:18  vondele

	* [r10030] cp2k_info.F: Automatic minor version update to 2.1.330

2010-07-31 03:18  vondele

	* [r10029] cp2k_info.F: Automatic minor version update to 2.1.329

2010-07-30 10:55  jgh

	* [r10027] qs_dftb_dispersion.F: Bug fix DFTB dispersion energy,
	  excludes now self term. Mostly constant shift
	  of energy, 12 regtests reset.

2010-07-30 03:18  vondele

	* [r10026] cp2k_info.F: Automatic minor version update to 2.1.328

2010-07-29 03:17  vondele

	* [r10019] cp2k_info.F: Automatic minor version update to 2.1.327

2010-07-28 03:17  vondele

	* [r10017] cp2k_info.F: Automatic minor version update to 2.1.326

2010-07-27 14:01  urban

	* [r10015] lib/dbcsr_block_access.F,
	  lib/dbcsr_block_access__nametype1_.template,
	  lib/dbcsr_block_access_c.F, lib/dbcsr_block_access_d.F,
	  lib/dbcsr_block_access_s.F, lib/dbcsr_block_access_z.F,
	  lib/dbcsr_data_methods.F, lib/dbcsr_data_operations.F,
	  lib/dbcsr_index_operations.F, lib/dbcsr_internal_operations.F,
	  lib/dbcsr_methods.F, lib/dbcsr_operations.F,
	  lib/dbcsr_ptr_util.F, lib/dbcsr_ptr_util__nametype1_.template,
	  lib/dbcsr_ptr_util_c.F, lib/dbcsr_ptr_util_d.F,
	  lib/dbcsr_ptr_util_s.F, lib/dbcsr_ptr_util_z.F,
	  lib/dbcsr_transformations.F, lib/dbcsr_util.F,
	  lib/dbcsr_work_operations.F: * Cleans up dbcsr_finalize. Usually
	  appends new data into existing matrix (resulting in less data
	  copying). More OpenMP parallelization and removes nested parallel
	  sections.
	  * New add_wm_from_matrix, including limiting data to move into
	  work matrix and simplifies use cases.
	  * A few minor changes to support the dbcsr_finalize changes.
	  * Removes a few unnecessary routines.

2010-07-27 07:56  urban

	* [r10011] lib/dbcsr_dist_operations.F: Shifts the counting of
	  DBCSR image matrices. Resets changed regtests.

2010-07-27 03:18  vondele

	* [r10010] cp2k_info.F: Automatic minor version update to 2.1.325

2010-07-26 13:36  ibethune

	* [r10007] qs_collocate_density.F, realspace_grid_types.F:
	  Reintroduce OpenMP changes with out-of-bounds fix

2010-07-26 03:18  vondele

	* [r10006] cp2k_info.F: Automatic minor version update to 2.1.324

2010-07-25 03:18  vondele

	* [r10005] cp2k_info.F: Automatic minor version update to 2.1.323

2010-07-24 03:18  vondele

	* [r10001] cp2k_info.F: Automatic minor version update to 2.1.322

2010-07-23 14:29  vondele

	* [r10000] pw_env_methods.F: fix a bug that causes jumps in the
	  potential, affecting runs with cell_ref and changing cells.

2010-07-23 03:17  vondele

	* [r9999] cp2k_info.F: Automatic minor version update to 2.1.321

2010-07-22 03:18  vondele

	* [r9998] cp2k_info.F: Automatic minor version update to 2.1.320

2010-07-21 09:21  tlaino

	* [r9995] helium_io.F, input_cp2k_restarts.F, pint_methods.F,
	  qs_dispersion_pairpot.F: prettify

2010-07-21 03:18  vondele

	* [r9994] cp2k_info.F: Automatic minor version update to 2.1.319

2010-07-20 08:33  jgh

	* [r9990] input_cp2k_xc.F, kg_environment.F,
	  qs_dispersion_pairpot.F, qs_dispersion_types.F, qs_environment.F,
	  qs_environment_types.F: DFT-D3: more control over reference
	  coordination numbers,
	  change of keyword for atoms and new keyword for kinds
	  (ATOM_COORDINATION_NUMBERS,KIND_COORDINATION_NUMBERS),
	  1 new regtest.

2010-07-20 03:18  vondele

	* [r9989] cp2k_info.F: Automatic minor version update to 2.1.318

2010-07-19 13:35  marcella

	* [r9985] OBJECTDEFS, bibliography.F, colvar_methods.F,
	  colvar_types.F, force_env_methods.F, gle_system_dynamics.F,
	  gle_system_types.F, input_cp2k.F, input_cp2k_check.F,
	  input_cp2k_colvar.F, input_cp2k_motion.F, input_cp2k_restarts.F,
	  input_cp2k_thermostats.F, pint_gle.F, pint_io.F, pint_methods.F,
	  pint_types.F, thermostat_types.F: extension of gle thermostat for
	  quantum dynamics and path integral
	  r-path variable using RMSD
	  pint restart

2010-07-19 03:18  vondele

	* [r9984] cp2k_info.F: Automatic minor version update to 2.1.317

2010-07-18 03:18  vondele

	* [r9983] cp2k_info.F: Automatic minor version update to 2.1.316

2010-07-17 03:18  vondele

	* [r9982] cp2k_info.F: Automatic minor version update to 2.1.315

2010-07-16 03:18  vondele

	* [r9981] cp2k_info.F: Automatic minor version update to 2.1.314

2010-07-15 03:18  vondele

	* [r9977] cp2k_info.F: Automatic minor version update to 2.1.313

2010-07-14 15:21  hforbert

	* [r9976] helium_io.F: Reseting regtest due to changed default
	  helium sampling scheme + io bugfix

2010-07-14 03:18  vondele

	* [r9975] cp2k_info.F: Automatic minor version update to 2.1.312

2010-07-13 13:49  mguidon

	* [r9974] hfx_load_balance_methods.F, hfx_types.F: Bug fix memory
	  leak

2010-07-13 13:43  krack

	* [r9973] helium_common.F, helium_io.F, helium_methods.F,
	  helium_sampling.F: prettify

2010-07-13 13:41  krack

	* [r9972] qs_dispersion_pairpot.F: bug fix: define natom in the
	  right place (no clue why the automatic regtester did not catch
	  this)

2010-07-13 10:43  mguidon

	* [r9970] hfx_derivatives.F, hfx_energy_potential.F,
	  hfx_load_balance_methods.F, hfx_pair_list_methods.F, hfx_types.F:
	  - Fixes openMP force calculation (no stress tensor if not
	  requested)
	  - Optimizes atomic pair list build for systems containing > 1000
	  atoms

2010-07-13 10:35  jgh

	* [r9969] input_cp2k_xc.F, kg_environment.F,
	  qs_dispersion_pairpot.F, qs_dispersion_types.F, qs_environment.F,
	  qs_environment_types.F, qs_neighbor_lists.F: Update of DFT-D3
	  code: tapering function and long range correction,
	  new option to have constant c9 values for E9 energy, new debug
	  option

2010-07-13 03:17  vondele

	* [r9968] cp2k_info.F: Automatic minor version update to 2.1.311

2010-07-12 13:51  mguidon

	* [r9967] qs_collocate_density.F, realspace_grid_types.F: revert
	  previous commit (out of bounds issues)

2010-07-12 12:09  krack

	* [r9966] input_cp2k_dft.F: Correct typo

2010-07-12 12:03  hforbert

	* [r9965] helium_common.F, helium_io.F, helium_methods.F,
	  helium_sampling.F, helium_types.F, input_cp2k_motion.F: W-number
	  calc on multiple procs fixed, direct sfluid density calc added, m
	  distribution modifications added. (lukasz)

2010-07-12 03:18  vondele

	* [r9963] cp2k_info.F: Automatic minor version update to 2.1.310

2010-07-11 20:27  krack

	* [r9962] OBJECTDEFS, cp_dbcsr_output.F, dft_plus_u.F,
	  input_cp2k_dft.F, lowdin.F, population_analyses.F,
	  qs_scf_post_gpw.F, qs_scf_post_se.F: * Buggy module lowdin
	  removed
	  * New module population_analyses added including a rewrite of the
	  lowdin module
	  * Bug fix for DBCSR sparse matrix printing
	  * More detailed (optional) output for Mulliken and Lowdin added
	  * Docs updated and corrected accordingly

2010-07-11 03:18  vondele

	* [r9961] cp2k_info.F: Automatic minor version update to 2.1.309

2010-07-10 03:17  vondele

	* [r9960] cp2k_info.F: Automatic minor version update to 2.1.308

2010-07-09 14:01  ibethune

	* [r9959] qs_collocate_density.F, realspace_grid_types.F: Use new
	  task_list ordering for OpenMP parallelisation of
	  calculate_rho_elec(slightly faster), also
	  fully collapse 3d loop in rs_grid_zero

2010-07-09 08:37  ibethune

	* [r9958] lib/fftw3_lib.F: Another fix - use the correct number of
	  threads in all cases

2010-07-09 07:14  vondele

	* [r9957] lib/fftw3_lib.F: proper (?) fix, all threads reaching the
	  same barrier.

2010-07-09 05:59  vondele

	* [r9956] lib/fftw3_lib.F: fix a deadlock

2010-07-09 03:17  vondele

	* [r9955] cp2k_info.F: Automatic minor version update to 2.1.307

2010-07-08 19:51  vondele

	* [r9954] realspace_grid_types.F: small omp speedup

2010-07-08 14:43  mguidon

	* [r9953] hfx_load_balance_methods.F: Remove useless global debug
	  variable

2010-07-08 12:39  mguidon

	* [r9952] hfx_derivatives.F, hfx_energy_potential.F,
	  hfx_load_balance_methods.F, hfx_types.F, input_cp2k_hfx.F: Adds
	  print key for detalied load balance information and possibillity
	  to
	  randomize the distribution of bins among processes

2010-07-08 12:36  ibethune

	* [r9951] lib/fftw3_lib.F: Removing another OpenMP num_threads
	  clause

2010-07-08 09:11  krack

	* [r9950] dft_plus_u.F: Remove unused pointer variable

2010-07-08 07:37  krack

	* [r9949] fft_tools.F, pw_methods.F, qs_ot_minimizer.F,
	  qs_ot_types.F, realspace_grid_types.F: prettify

2010-07-08 03:18  vondele

	* [r9948] cp2k_info.F: Automatic minor version update to 2.1.306

2010-07-07 14:43  ibethune

	* [r9947] fft_tools.F, pw_methods.F, realspace_grid_types.F:
	  Replacing OpenMP num_threads() clauses with manual thread id
	  checks to work around GOMP bug 44833 -
	  http://gcc.gnu.org/bugzilla/show_bug.cgi?id=44833

2010-07-07 03:17  vondele

	* [r9946] cp2k_info.F: Automatic minor version update to 2.1.305

2010-07-06 03:18  vondele

	* [r9945] cp2k_info.F: Automatic minor version update to 2.1.304

2010-07-05 15:26  vondele

	* [r9944] cp2k.F: test

2010-07-05 14:47  vondele

	* [r9942] cp2k.F: test

2010-07-05 11:13  vondele

	* [r9941] cp2k.F: test

2010-07-05 03:17  vondele

	* [r9940] cp2k_info.F: Automatic minor version update to 2.1.303

2010-07-04 03:17  vondele

	* [r9939] cp2k_info.F: Automatic minor version update to 2.1.302

2010-07-03 03:17  vondele

	* [r9938] cp2k_info.F: Automatic minor version update to 2.1.301

2010-07-02 10:02  vondele

	* [r9937] input_constants.F, input_cp2k_dft.F, qs_ot_minimizer.F,
	  qs_ot_types.F: Added Broyden minimizer with OT (Kurt Baarman)

2010-07-02 09:15  vondele

	* [r9936] atom_types.F: fix comment typo

2010-07-02 03:17  vondele

	* [r9935] cp2k_info.F: Automatic minor version update to 2.1.300

2010-07-01 03:17  vondele

	* [r9934] cp2k_info.F: Automatic minor version update to 2.1.299

2010-06-30 07:44  vondele

	* [r9933] cp2k_info.F: Automatic minor version update to 2.1.298

2010-06-28 03:17  vondele

	* [r9932] cp2k_info.F: Automatic minor version update to 2.1.295

2010-06-27 03:17  vondele

	* [r9931] cp2k_info.F: Automatic minor version update to 2.1.294

2010-06-26 03:17  vondele

	* [r9930] cp2k_info.F: Automatic minor version update to 2.1.293

2010-06-25 13:59  mguidon

	* [r9929] hfx_types.F: Bug fix uninitialized variable

2010-06-25 03:17  vondele

	* [r9928] cp2k_info.F: Automatic minor version update to 2.1.292

2010-06-24 23:27  marcella

	* [r9927] xas_methods.F: bug fix: variable not inizialized

2010-06-24 21:18  vondele

	* [r9926] input_cp2k_dft.F, qs_environment_types.F,
	  qs_loc_control.F, qs_loc_utils.F, qs_scf_post_gpw.F: add
	  USE_HISTORY to the localize section. Generates an initial
	  rotation of the current orbitals based on a history collected
	  during MD. Seems to yield a modest speedup in the number of
	  iterations needed.

2010-06-24 09:56  urban

	* [r9925] lib/dbcsr_util.F: Fixes to dbcsr_verify and
	  dbcsr_checksum.

2010-06-24 08:02  urban

	* [r9924] lib/dbcsr_transformations.F: Proactive bugfix: correct
	  handling of transposed blocks in replicate.

2010-06-24 07:25  urban

	* [r9923] lib/dbcsr_util.F: Fixes prettify issue.

2010-06-24 07:06  vondele

	* [r9922] cp_fm_diag.F: restore original correct comment

2010-06-24 03:17  vondele

	* [r9921] cp2k_info.F: Automatic minor version update to 2.1.291

2010-06-23 20:29  vondele

	* [r9920] pw_env_methods.F: prettify

2010-06-23 19:59  vondele

	* [r9919] cp_fm_diag.F: clarify comment

2010-06-23 14:19  vondele

	* [r9918] pw_env_methods.F: spline2 and spline3 also work with
	  blocked pw_grids

2010-06-23 03:17  vondele

	* [r9917] cp2k_info.F: Automatic minor version update to 2.1.290

2010-06-22 10:27  urban

	* [r9916] lib/dbcsr_methods__nametype1__.instantiation,
	  lib/dbcsr_methods__nametype1__.template, lib/dbcsr_methods_c_.F,
	  lib/dbcsr_methods_d_.F, lib/dbcsr_methods_s_.F,
	  lib/dbcsr_methods_z_.F: Removes now uneeded files...

2010-06-22 09:09  urban

	* [r9915] cp_dbcsr_operations.F, dbcsr_tests.F, lib/OBJECTDEFS,
	  lib/dbcsr_blas_operations.F, lib/dbcsr_block_access.F,
	  lib/dbcsr_block_access__nametype1_.template,
	  lib/dbcsr_block_access_c.F, lib/dbcsr_block_access_d.F,
	  lib/dbcsr_block_access_s.F, lib/dbcsr_block_access_z.F,
	  lib/dbcsr_block_buffers.F,
	  lib/dbcsr_block_buffers__nametype1_.instantiation,
	  lib/dbcsr_block_buffers__nametype1_.template,
	  lib/dbcsr_block_buffers_c.F, lib/dbcsr_block_buffers_d.F,
	  lib/dbcsr_block_buffers_s.F, lib/dbcsr_block_buffers_z.F,
	  lib/dbcsr_block_operations.F,
	  lib/dbcsr_block_operations__nametype1_.template,
	  lib/dbcsr_block_operations_c.F, lib/dbcsr_block_operations_d.F,
	  lib/dbcsr_block_operations_s.F, lib/dbcsr_block_operations_z.F,
	  lib/dbcsr_data_methods.F,
	  lib/dbcsr_data_methods__nametype1_.instantiation,
	  lib/dbcsr_data_methods__nametype1_.template,
	  lib/dbcsr_data_methods_c.F, lib/dbcsr_data_methods_d.F,
	  lib/dbcsr_data_methods_s.F, lib/dbcsr_data_methods_z.F,
	  lib/dbcsr_data_operations.F, lib/dbcsr_internal_operations.F,
	  lib/dbcsr_internal_operations__nametype1_.template,
	  lib/dbcsr_internal_operations_c.F,
	  lib/dbcsr_internal_operations_d.F,
	  lib/dbcsr_internal_operations_s.F,
	  lib/dbcsr_internal_operations_z.F, lib/dbcsr_io.F,
	  lib/dbcsr_iterator_operations.F,
	  lib/dbcsr_iterator_operations__nametype1_.template,
	  lib/dbcsr_iterator_operations_c.F,
	  lib/dbcsr_iterator_operations_d.F,
	  lib/dbcsr_iterator_operations_s.F,
	  lib/dbcsr_iterator_operations_z.F, lib/dbcsr_methods.F,
	  lib/dbcsr_mp_operations.F, lib/dbcsr_operations.F,
	  lib/dbcsr_ptr_util.F, lib/dbcsr_ptr_util__nametype1_.template,
	  lib/dbcsr_ptr_util_c.F, lib/dbcsr_ptr_util_d.F,
	  lib/dbcsr_ptr_util_s.F, lib/dbcsr_ptr_util_z.F,
	  lib/dbcsr_transformations.F, lib/dbcsr_types.F, lib/dbcsr_util.F,
	  lib/dbcsr_work_operations.F: 1. Adds (indirect) block buffers for
	  accessing data blocks
	  (dbcsr_block_buffers.F).
	  * By default there is no change. Buffers are not used unless
	  explicitly enabled.
	  * By using buffers it is now possible to avoid dubious pointer
	  hacks
	  with compilers that do not support pointer rank remapping
	  * CP2K pointers can be indirect (i.e., not point directly into
	  matrix
	  storage: allows for other storage types)
	  2. Moves dbcsr_data_obj and dbcsr_scalar_type methods into
	  separate
	  dbcsr_data_methods.F files. Also adds some helper subroutines
	  (reallocation, ...).
	  3. Updates block buffer support in iterator and block access
	  routines.
	  Iterator now also supports a read-only specification (no buffer
	  flushing).
	  4. Flushing buffers added where needed
	  5. Unifies pointer rank remapping and places it in
	  dbcsr_ptr_util.F.
	  6. Updates a few block operations (1D-2D data copy/transposes).
	  7. Cleans up make dense/undense data

2010-06-22 03:17  vondele

	* [r9914] cp2k_info.F: Automatic minor version update to 2.1.289

2010-06-21 03:17  vondele

	* [r9912] cp2k_info.F: Automatic minor version update to 2.1.288

2010-06-20 03:17  vondele

	* [r9911] cp2k_info.F: Automatic minor version update to 2.1.287

2010-06-19 03:17  vondele

	* [r9910] cp2k_info.F: Automatic minor version update to 2.1.286

2010-06-18 03:17  vondele

	* [r9909] cp2k_info.F: Automatic minor version update to 2.1.285

2010-06-17 03:17  vondele

	* [r9908] cp2k_info.F: Automatic minor version update to 2.1.284

2010-06-16 13:29  jgh

	* [r9906] atomic_kind_types.F, molecule_kind_types.F: [CP2K:2757]:
	  Stabilize electron count if CORE_CORRECTION is used (INT->NINT)

2010-06-16 12:13  mguidon

	* [r9905] qs_integrate_potential.F: Fix naming convention according
	  to standard (found with ifort)

2010-06-16 03:17  vondele

	* [r9904] cp2k_info.F: Automatic minor version update to 2.1.283

2010-06-15 19:26  tlaino

	* [r9903] qmmm_init.F: tightening checks

2010-06-15 19:25  tlaino

	* [r9902] topology_generate_util.F: bug fix for recursive
	  connectivities

2010-06-15 18:17  tlaino

	* [r9901] topology_pdb.F: fix PDB output for large numbers

2010-06-15 14:49  ibethune

	* [r9900] fft_tools.F, lib/dbcsr_transformations.F,
	  qs_integrate_potential.F: More OpenMP data scoping fixes (found
	  with Pathscale compiler)

2010-06-15 12:09  mguidon

	* [r9899] hfx_types.F: Bug fix ray tracer for large supercells

2010-06-15 03:17  vondele

	* [r9898] cp2k_info.F: Automatic minor version update to 2.1.282

2010-06-14 15:12  urban

	* [r9897] lib/dbcsr_transformations.F: Honors declared OpenMP
	  data-sharing declarations.

2010-06-14 09:04  urban

	* [r9895] lib/dbcsr_internal_operations.F,
	  lib/dbcsr_iterator_operations.F,
	  lib/dbcsr_iterator_operations__nametype1_.template,
	  lib/dbcsr_iterator_operations_c.F,
	  lib/dbcsr_iterator_operations_d.F,
	  lib/dbcsr_iterator_operations_s.F,
	  lib/dbcsr_iterator_operations_z.F, lib/dbcsr_methods.F,
	  lib/dbcsr_operations.F, lib/dbcsr_transformations.F,
	  lib/dbcsr_types.F, lib/dbcsr_work_operations.F,
	  qs_integrate_potential.F: Persistent thread distribution & more
	  flexible iterator.
	  Thread distribution remains persistent and is based on a matrix's
	  row
	  sizes (better for load balancing).
	  The iterator can now dynamically give whole rows (or blocks) to
	  threads
	  or continue to use the thread distribution as before.

2010-06-14 08:56  urban

	* [r9894] hfx_communication.F: Iterators called by only one thread
	  but that go through the whole matrix
	  alone are set to be not shared.

2010-06-14 08:48  urban

	* [r9893] lib/dbcsr_message_passing.F, message_passing.F: Can
	  initialize the MPI environment with MPI_Init_Thread.
	  Instead of MPI_Init, the thread-aware MPI_Init_Thread can be
	  called when
	  compiled with OpenMP. However, this option is turned off for the
	  sake of
	  compatibility.

2010-06-14 03:17  vondele

	* [r9892] cp2k_info.F: Automatic minor version update to 2.1.281

2010-06-13 03:17  vondele

	* [r9891] cp2k_info.F: Automatic minor version update to 2.1.280

2010-06-12 03:17  vondele

	* [r9890] cp2k_info.F: Automatic minor version update to 2.1.279

2010-06-11 14:59  vondele

	* [r9889] input_cp2k_thermostats.F: add link for an
	  input-section-generating applet for GLE

2010-06-11 13:30  urban

	* [r9888] lib/dbcsr_index_operations.F: Adds routine to sort the
	  index of a matrix.

2010-06-11 11:46  urban

	* [r9887] lib/dbcsr_index_operations.F: Adds utility routines to
	  count/build the row_p index.

2010-06-11 03:17  vondele

	* [r9886] cp2k_info.F: Automatic minor version update to 2.1.278

2010-06-10 11:00  ibethune

	* [r9885] xc_pbe.F: OpenMP for PBE functional evaluation

2010-06-10 03:17  vondele

	* [r9884] cp2k_info.F: Automatic minor version update to 2.1.277

2010-06-09 16:00  urban

	* [r9883] lib/dbcsr_operations.F: Disallows making matrices dense
	  only by rows or columns.

2010-06-09 03:17  vondele

	* [r9882] cp2k_info.F: Automatic minor version update to 2.1.276

2010-06-08 10:15  urban

	* [r9881] lib/dbcsr_operations.F: Fixes memory leak; cleanup.

2010-06-08 08:35  urban

	* [r9880] lib/dbcsr_transformations.F: dbcsr_new_transposed: size
	  handling and redistribution specification.

2010-06-08 03:17  vondele

	* [r9879] cp2k_info.F: Automatic minor version update to 2.1.275

2010-06-07 15:23  urban

	* [r9878] lib/dbcsr_block_access.F: Removes unnecessary counting.

2010-06-07 10:13  urban

	* [r9877] lib/dbcsr_block_access__nametype1_.template,
	  lib/dbcsr_block_access_c.F, lib/dbcsr_block_access_d.F,
	  lib/dbcsr_block_access_s.F, lib/dbcsr_block_access_z.F,
	  lib/dbcsr_dist_operations.F, lib/dbcsr_transformations.F: More
	  cleanups of symmetric distribution.

2010-06-07 03:17  vondele

	* [r9875] cp2k_info.F: Automatic minor version update to 2.1.274

2010-06-06 03:17  vondele

	* [r9874] cp2k_info.F: Automatic minor version update to 2.1.273

2010-06-05 03:17  vondele

	* [r9873] cp2k_info.F: Automatic minor version update to 2.1.272

2010-06-04 13:29  jgh

	* [r9872] qs_dispersion_pairpot.F: DFT-D3: IMPORTANT BUG FIX: sign
	  of forces was wrong!DFT-D3: IMPORTANT BUG FIX: sign of forces was
	  wrong!DFT-D3: IMPORTANT BUG FIX: sign of forces was wrong!

2010-06-04 13:02  mguidon

	* [r9870] basis_set_types.F, input_cp2k_dft.F: Adds possibility to
	  define a list of BASIS_SET_FILES

2010-06-04 07:54  urban

	* [r9869] lib/dbcsr_transformations.F: Bugfix.

2010-06-04 05:49  urban

	* [r9868] lib/dbcsr_operations.F, lib/dbcsr_transformations.F:
	  Allow replication of data from only one process.

2010-06-04 03:17  vondele

	* [r9867] cp2k_info.F: Automatic minor version update to 2.1.271

2010-06-03 14:55  mguidon

	* [r9866] hfx_derivatives.F: Bug fix

2010-06-03 09:21  urban

	* [r9865] lib/dbcsr_data_operations.F,
	  lib/dbcsr_internal_operations.F, lib/dbcsr_methods.F,
	  lib/dbcsr_operations.F, lib/dbcsr_util.F,
	  lib/dbcsr_work_operations.F, qs_dispersion_pairpot.F, qs_force.F,
	  qs_ks_methods.F: Prettify (from several recent commits).

2010-06-03 09:16  urban

	* [r9864] lib/dbcsr_block_access.F, lib/dbcsr_data_operations.F,
	  lib/dbcsr_internal_operations.F,
	  lib/dbcsr_internal_operations__nametype1_.template,
	  lib/dbcsr_internal_operations_c.F,
	  lib/dbcsr_internal_operations_d.F,
	  lib/dbcsr_internal_operations_s.F,
	  lib/dbcsr_internal_operations_z.F, lib/dbcsr_methods.F,
	  lib/dbcsr_operations.F, lib/dbcsr_types.F, lib/dbcsr_util.F,
	  lib/dbcsr_work_operations.F: Better accounting for matrix data
	  size.
	  Use BLAS for some larger memory copies.

2010-06-03 03:17  vondele

	* [r9863] cp2k_info.F: Automatic minor version update to 2.1.270

2010-06-02 14:17  jgh

	* [r9862] qs_dispersion_pairpot.F: DFT-D3 correct some typos in
	  parameters (BLYP)

2010-06-02 13:45  mguidon

	* [r9861] admm_methods.F, averages_types.F, force_env_methods.F,
	  hfx_derivatives.F, hfx_energy_potential.F,
	  hfx_libint_interface.F, hfx_load_balance_methods.F, hfx_types.F,
	  input_cp2k_motion.F, input_cp2k_restarts.F, qs_force.F,
	  qs_ks_methods.F, virial_types.F: Implements analytical stress
	  tensor for HFX and ADMM

2010-06-02 07:20  jgh

	* [r9860] qs_dispersion_pairpot.F: Bug-bug-fix of debug code

2010-06-02 03:17  vondele

	* [r9859] cp2k_info.F: Automatic minor version update to 2.1.269

2010-06-01 16:59  jgh

	* [r9858] qs_dispersion_pairpot.F: Bug fix for debug code in
	  parallel runs.

2010-06-01 12:36  urban

	* [r9857] lib/dbcsr_dist_operations.F: Completing yesterday's
	  bugfix...

2010-06-01 03:17  vondele

	* [r9856] cp2k_info.F: Automatic minor version update to 2.1.268

2010-05-31 14:24  urban

	* [r9855] lib/dbcsr_dist_operations.F: Proactive bugfix: correctly
	  determine transposed blocks when using any
	  distribution.

2010-05-31 03:17  vondele

	* [r9854] cp2k_info.F: Automatic minor version update to 2.1.267

2010-05-30 03:17  vondele

	* [r9853] cp2k_info.F: Automatic minor version update to 2.1.266

2010-05-29 03:18  vondele

	* [r9850] cp2k_info.F: Automatic minor version update to 2.1.265

2010-05-28 10:18  krack

	* [r9847] periodic_table.F, semi_empirical_par_utils.F,
	  semi_empirical_parameters.F: * Standard atomic weights updated to
	  IUPAC 2007 (reference given in module periodic_table)
	  * Old weights are still available using the compile flag
	  -D__USE_LEGACY_WEIGHTS (source of these weights is not specified)
	  * Ground state electronic configuration of Ce and Tc corrected
	  * Unused component mass removed from ptable (weight of most
	  abundant isotope)
	  * Elements up to 118 added
	  * Reset of more than 300 regtests

2010-05-28 09:05  urban

	* [r9846] lib/dbcsr_block_access.F, lib/dbcsr_index_operations.F,
	  lib/dbcsr_internal_operations.F, lib/dbcsr_io.F,
	  lib/dbcsr_mp_operations.F, lib/dbcsr_operations.F,
	  lib/dbcsr_ptr_util.F, lib/dbcsr_util.F: Proactive bugfix: index
	  merging was reset block pointer.
	  New dbcsr_insert_blocks replaces existing blocks or adds new ones
	  to an
	  existing matrix;
	  New mp_recv and mp_send for encapsulated data types and logical
	  renaming
	  of some arguments in mp_irecv;
	  New dbcsr_add_reserved for inserting blocks into existing matrix
	  without
	  using work matrices;
	  New dbcsr_reduce to perform global, row, or column reduction of a
	  matrix;
	  Proactive bugfix: zeroes correct array when resizing.

2010-05-26 11:14  jgh

	* [r9845] bibliography.F, input_constants.F, input_cp2k_dft.F,
	  input_cp2k_xc.F, kg_environment.F, qs_dispersion_pairpot.F,
	  qs_dispersion_types.F, qs_environment.F, qs_environment_types.F,
	  qs_neighbor_lists.F: Implementation of DFT-D3 (Grimme et al, JCP
	  132 154104 (2010)).
	  C6, C8, C9 terms, analytic gradients, PBC and stress tensor.
	  12 new regtests, 4 old regtests reset.
	  DFT-D3 parameter file dftd3.dat in ../tests/QS
	  WARNING: new keywords DFTD2 (old GRIMME) and DFTD3, DFTD3 is
	  default.
	  WARNING: old inputs will no longer work or use different
	  defaults.
	  WARNING: bug fix for interaction radius (was effectively only
	  half of the
	  promised radius), the default value has been changed.
	  WARNING: new keyword REFERENCE_FUNCTIONAL is used to easily
	  access the
	  functional dependent parameters, no more defaults available.

2010-05-26 03:17  vondele

	* [r9844] cp2k_info.F: Automatic minor version update to 2.1.262

2010-05-25 17:57  tlaino

	* [r9842] cell_opt_utils.F: bug fix (Juerg). reset 5 tests.

2010-05-25 17:56  tlaino

	* [r9841] termination.F: prettify

2010-05-25 03:17  vondele

	* [r9840] cp2k_info.F: Automatic minor version update to 2.1.261

2010-05-24 03:17  vondele

	* [r9839] cp2k_info.F: Automatic minor version update to 2.1.260

2010-05-23 03:17  vondele

	* [r9838] cp2k_info.F: Automatic minor version update to 2.1.259

2010-05-22 03:17  vondele

	* [r9837] cp2k_info.F: Automatic minor version update to 2.1.258

2010-05-21 03:17  vondele

	* [r9836] cp2k_info.F: Automatic minor version update to 2.1.257

2010-05-20 13:27  urban

	* [r9835] lib/dbcsr_methods.F: Removes unnecessary and non-standard
	  VOLATILE attribute.

2010-05-20 03:17  vondele

	* [r9834] cp2k_info.F: Automatic minor version update to 2.1.256

2010-05-19 03:17  vondele

	* [r9833] cp2k_info.F: Automatic minor version update to 2.1.255

2010-05-18 03:17  vondele

	* [r9832] cp2k_info.F: Automatic minor version update to 2.1.254

2010-05-17 03:17  vondele

	* [r9831] cp2k_info.F: Automatic minor version update to 2.1.253

2010-05-16 03:17  vondele

	* [r9830] cp2k_info.F: Automatic minor version update to 2.1.252

2010-05-15 05:42  vondele

	* [r9829] termination.F: fix a bug where a touch EXIT would not
	  lead to termination.

2010-05-15 03:17  vondele

	* [r9828] cp2k_info.F: Automatic minor version update to 2.1.251

2010-05-14 10:40  mmcgrath

	* [r9827] mc_ensembles.F, mc_move_control.F: Formatting change and
	  minor bug fix

2010-05-14 03:17  vondele

	* [r9826] cp2k_info.F: Automatic minor version update to 2.1.250

2010-05-13 03:17  vondele

	* [r9825] cp2k_info.F: Automatic minor version update to 2.1.249

2010-05-12 06:21  tlaino

	* [r9824] atom_output.F: fix division by zero

2010-05-12 03:17  vondele

	* [r9823] cp2k_info.F: Automatic minor version update to 2.1.248

2010-05-11 03:17  vondele

	* [r9822] cp2k_info.F: Automatic minor version update to 2.1.247

2010-05-10 03:17  vondele

	* [r9821] cp2k_info.F: Automatic minor version update to 2.1.246

2010-05-09 17:40  tlaino

	* [r9820] ewalds.F, ewalds_multipole.F, fist_intra_force.F: bug
	  fixes for MULTIPOLE EWALDS for GAUSSIAN charges + cleaning
	  (Toon). Reset few tests due to numerics (10^-14)

2010-05-09 03:18  vondele

	* [r9819] cp2k_info.F: Automatic minor version update to 2.1.245

2010-05-08 03:17  vondele

	* [r9818] cp2k_info.F: Automatic minor version update to 2.1.244

2010-05-07 16:59  tlaino

	* [r9817] input_cp2k_subsys.F, topology_coordinate_util.F: Add the
	  possibility to generate exclusion lists not based on the topology
	  information rather on
	  an automatic way (Toon+Louis). Added regtests. Bug Fix (Teo)

2010-05-07 13:47  tlaino

	* [r9816] colvar_methods.F: prettify

2010-05-07 03:17  vondele

	* [r9815] cp2k_info.F: Automatic minor version update to 2.1.243

2010-05-06 03:17  vondele

	* [r9814] cp2k_info.F: Automatic minor version update to 2.1.242

2010-05-05 11:23  marcella

	* [r9811] colvar_methods.F, colvar_types.F, ep_methods.F,
	  qs_energy_types.F, qs_force.F, qs_force_types.F,
	  qs_gspace_mixing.F, qs_scf.F, xas_restart.F, xas_tp_scf.F: XAS +
	  mixing;
	  get rid of hartree_2c and hartree_3c variables;
	  normalization of the reaction path CV

2010-05-05 10:26  krack

	* [r9810] ai_onecenter.F, atom_electronic_structure.F,
	  atom_output.F, atom_types.F: * Print virial
	  * Default geometrical basis set (Clementi) for H enlarged
	  * Cosmetics (printing of exponents, identation)

2010-05-05 09:28  krack

	* [r9809] fist_force.F: More detailed headline

2010-05-05 03:17  vondele

	* [r9808] cp2k_info.F: Automatic minor version update to 2.1.241

2010-05-04 03:17  vondele

	* [r9807] cp2k_info.F: Automatic minor version update to 2.1.240

2010-05-03 03:17  vondele

	* [r9806] cp2k_info.F: Automatic minor version update to 2.1.239

2010-05-02 03:17  vondele

	* [r9805] cp2k_info.F: Automatic minor version update to 2.1.238

2010-05-01 03:17  vondele

	* [r9804] cp2k_info.F: Automatic minor version update to 2.1.237

2010-04-30 03:17  vondele

	* [r9803] cp2k_info.F: Automatic minor version update to 2.1.236

2010-04-29 13:16  ibethune

	* [r9801] kg_environment_methods.F, qs_environment_methods.F,
	  qs_integrate_potential.F, task_list_methods.F, task_list_types.F:
	  Added OpenMP parallelisation to integrate_v_rspace, with
	  supporting changes to
	  the task_list structure.

2010-04-29 03:17  vondele

	* [r9800] cp2k_info.F: Automatic minor version update to 2.1.235

2010-04-28 03:17  vondele

	* [r9798] cp2k_info.F: Automatic minor version update to 2.1.234

2010-04-27 03:17  vondele

	* [r9796] cp2k_info.F: Automatic minor version update to 2.1.233

2010-04-26 15:54  ibethune

	* [r9795] OBJECTDEFS, colloc_int_body.f90, colloc_int_kloop.f90,
	  colloc_int_kloop1.f90, colloc_int_kloop2.f90,
	  colloc_int_kloop3.f90, colloc_int_kloop4.f90,
	  colloc_int_kloop5.f90, colloc_int_kloop6.f90,
	  colloc_int_kloop7.f90, colloc_int_kloop8.f90, gauss_colloc.F,
	  kg_gpw_collocate_den.F, lgrid_types.F, qs_collocate_density.F,
	  qs_linres_current.F: Bugfix: OpenMP with non-orthorhombic cells
	  summed rs grids incorrectly in
	  collocate kernels.

2010-04-26 10:47  tlaino

	* [r9794] ewalds_multipole.F, fist_force.F: fix printing (Toon)

2010-04-26 07:59  urban

	* [r9793] lib/dbcsr_iterator_operations.F: Saner default (by
	  default iterations should not honor thread distribution
	  in non-threaded code sections).

2010-04-26 03:17  vondele

	* [r9792] cp2k_info.F: Automatic minor version update to 2.1.232

2010-04-25 03:17  vondele

	* [r9791] cp2k_info.F: Automatic minor version update to 2.1.231

2010-04-24 11:31  marcella

	* [r9790] xas_env_types.F: bug fix

2010-04-24 03:17  vondele

	* [r9789] cp2k_info.F: Automatic minor version update to 2.1.230

2010-04-23 20:07  vondele

	* [r9788] cp_fm_diag.F: cp_fm_syevd: redistribute small matrices
	  transparently to smaller number of tasks as suggested by an
	  empirical rule based on timings made on rosa.

2010-04-23 03:18  vondele

	* [r9787] cp2k_info.F: Automatic minor version update to 2.1.229

2010-04-22 03:17  vondele

	* [r9786] cp2k_info.F: Automatic minor version update to 2.1.228

2010-04-21 16:46  urban

	* [r9785] lib/dbcsr_block_access.F, lib/dbcsr_index_operations.F,
	  lib/dbcsr_operations.F: Adds dbcsr_copy_submatrix to allow
	  getting a (block-aligned) submatrix of
	  a matrix. Allows shallow and deep copies.
	  More efficient dbcsr_reserve_blocks; allows pre-existing blocks
	  to be
	  listed (they are ignored) and data pointers to be explicitly
	  stated.

2010-04-21 15:16  vondele

	* [r9784] bfgs_optimizer.F, cp_fm_types.F, mode_selective.F: change
	  the Hessian output of BFGS to use cp_fm_write_unformatted for
	  improved efficiency. This changes in a non-backward compatible
	  form the format of the .Hessian files.

2010-04-21 11:50  urban

	* [r9783] qs_loc_utils.F: Prettify.

2010-04-21 11:46  urban

	* [r9782] lib/dbcsr_methods.F, lib/dbcsr_transformations.F: Bugfix:
	  had cleaned too many variables from dbcsr_replicate.
	  Preemptive bugfix (assigning array to uninitialized pointer).

2010-04-21 04:47  vondele

	* [r9781] qs_loc_utils.F: remove unused buffer

2010-04-21 03:17  vondele

	* [r9780] cp2k_info.F: Automatic minor version update to 2.1.227

2010-04-20 22:00  tlaino

	* [r9779] ewalds_multipole.F, fist_intra_force.F,
	  fist_neighbor_list_control.F, fist_neighbor_list_types.F,
	  fist_neighbor_lists.F, fist_nonbond_force.F: bug fixes for
	  exclusion lists + new bunch of regtests (Toon)

2010-04-20 19:17  vondele

	* [r9778] bfgs_optimizer.F, cg_optimizer.F,
	  cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F, gopt_f_methods.F: added timing output
	  to geo_opt

2010-04-20 19:15  vondele

	* [r9777] termination.F: prettify

2010-04-20 03:17  vondele

	* [r9776] cp2k_info.F: Automatic minor version update to 2.1.226

2010-04-19 13:34  vondele

	* [r9775] termination.F: The frequency of checking EXIT files is
	  now reduced, only check every 20 seconds. This avoids slowsdowns
	  for fast runs on parallel file systems.

2010-04-19 10:31  fschiff

	* [r9774] input_cp2k_vib.F: fixed wrong usage description

2010-04-19 03:17  vondele

	* [r9773] cp2k_info.F: Automatic minor version update to 2.1.225

2010-04-18 03:17  vondele

	* [r9772] cp2k_info.F: Automatic minor version update to 2.1.224

2010-04-17 03:17  vondele

	* [r9771] cp2k_info.F: Automatic minor version update to 2.1.223

2010-04-16 09:21  urban

	* [r9770] lib/dbcsr_methods.F, lib/dbcsr_mp_operations.F,
	  lib/dbcsr_transformations.F: Makes matrix replication faster (now
	  uses allgather), support all data
	  types, and support just row/column replication.

2010-04-16 03:17  vondele

	* [r9769] cp2k_info.F: Automatic minor version update to 2.1.222

2010-04-15 03:17  vondele

	* [r9768] cp2k_info.F: Automatic minor version update to 2.1.221

2010-04-14 12:27  urban

	* [r9767] machine_gfortran.F: Prettify.

2010-04-14 03:18  vondele

	* [r9766] cp2k_info.F: Automatic minor version update to 2.1.220

2010-04-13 08:50  urban

	* [r9765] lib/dbcsr_block_access.F, lib/dbcsr_index_operations.F,
	  lib/dbcsr_internal_operations.F, lib/dbcsr_iterator_operations.F,
	  lib/dbcsr_methods.F: Bulk adding of zeroed blocks into the matrix
	  (bypassing work matrices,
	  dbcsr_reserve_blocks in dbcsr_block_access).
	  Iterator seeking to arbitrary row (dbcsr_iterator_seek); also
	  some
	  iterator cleanups.

2010-04-13 03:17  vondele

	* [r9764] cp2k_info.F: Automatic minor version update to 2.1.219

2010-04-12 18:39  vondele

	* [r9763] hfx_types.F: remove bogus write

2010-04-12 12:08  vweber

	* [r9762] lib/dbcsr_internal_operations.F: bug fix with
	  keep_sparsity=F

2010-04-12 08:15  vondele

	* [r9761] cp2k_runs.F: fix format

2010-04-12 03:17  vondele

	* [r9760] cp2k_info.F: Automatic minor version update to 2.1.218

2010-04-11 03:17  vondele

	* [r9759] cp2k_info.F: Automatic minor version update to 2.1.217

2010-04-10 03:17  vondele

	* [r9758] cp2k_info.F: Automatic minor version update to 2.1.216

2010-04-09 14:50  vondele

	* [r9756] machine_gfortran.F: port of CP2K to Windows using
	  mingw/gfortran (FX Coudert)

2010-04-09 11:53  vweber

	* [r9755] lib/dbcsr_internal_operations.F, lib/dbcsr_io.F,
	  lib/dbcsr_operations.F, lib/dbcsr_transformations.F: added a
	  simple Lanczos routine to compute extremal eigenvalues and a
	  cheap approximate to the 2-norm. avoid printing 0 entry in _print
	  and
	  fix a few bugs.

2010-04-09 09:13  tlaino

	* [r9753] OBJECTDEFS, atomic_kind_types.F,
	  ewald_environment_types.F, fist_environment.F, fist_force.F,
	  fist_intra_force.F, fist_nonbond_env_types.F,
	  fist_nonbond_force.F, force_fields.F, force_fields_all.F,
	  force_fields_util.F, mol_force.F, pair_potential.F,
	  pair_potential_coulomb.F, pair_potential_types.F,
	  pair_potential_util.F, qs_environment.F, splines_methods.F,
	  splines_types.F: short range part of electrostatic handled
	  analytically (i.e. removed from the spline): this, unfortunately,
	  is causing a slight overhead in the evaluation of the pair
	  potential, but it was necessary to handle different exclusion
	  lists for electrostatic and van der waals : this option was
	  preferred to the one of having two separate NL. Reser most of
	  FIST regtests (error for energy evaluation less than 1.0E-5%..
	  maybe larger in some cases due to propagation). (Toon and Teo).

2010-04-09 08:43  vweber

	* [r9752] lib/dbcsr_block_access__nametype1_.template,
	  lib/dbcsr_block_access_c.F, lib/dbcsr_block_access_d.F,
	  lib/dbcsr_block_access_s.F, lib/dbcsr_block_access_z.F: bug fix:
	  _put_block with summation didnt handle propertly transposed block

2010-04-09 03:17  vondele

	* [r9751] cp2k_info.F: Automatic minor version update to 2.1.215

2010-04-08 19:18  vondele

	* [r9749] cp_ddapc_methods.F: fix format

2010-04-08 18:11  vondele

	* [r9748] bibliography.F: fix citation format

2010-04-08 18:01  vondele

	* [r9747] input_cp2k_dft.F: add one more citation for DDAPC

2010-04-08 03:17  vondele

	* [r9746] cp2k_info.F: Automatic minor version update to 2.1.214

2010-04-07 11:05  vweber

	* [r9745] lib/dbcsr_methods.F, lib/dbcsr_operations.F: fix minor
	  bug introduiced with previous commit.

2010-04-07 03:17  vondele

	* [r9742] cp2k_info.F: Automatic minor version update to 2.1.213

2010-04-06 19:54  vondele

	* [r9741] cp_fm_types.F: more parallel version of
	  cp_fm_init_random. Resets all tests that rely on this (e.g. OT
	  for initial guess)

2010-04-06 15:58  mguidon

	* [r9740] hfx_types.F: Fix memory leak

2010-04-06 15:26  vweber

	* [r9739] lib/dbcsr_operations.F: bug fix for copy of replicated
	  matrices, multiply of sub matrices and added a _init_random.

2010-04-06 13:20  mguidon

	* [r9737] hfx_types.F: Changes th algorithm for determining the
	  maximum number of neighbors cells needed
	  in a periodic TC HFX calculation

2010-04-06 09:58  vondele

	* [r9735] cp2k_runs.F: fix format

2010-04-06 03:17  vondele

	* [r9733] cp2k_info.F: Automatic minor version update to 2.1.212

2010-04-05 03:17  vondele

	* [r9732] cp2k_info.F: Automatic minor version update to 2.1.211

2010-04-04 03:17  vondele

	* [r9731] cp2k_info.F: Automatic minor version update to 2.1.210

2010-04-03 08:51  vondele

	* [r9730] hfx_derivatives.F, hfx_energy_potential.F, hfx_types.F,
	  t_c_g0.F: fix a bug with farming and TC

2010-04-03 06:08  marcella

	* [r9728] cp_control_types.F, cp_control_utils.F, ep_methods.F,
	  fermi_utils.F, input_cp2k_dft.F, qs_energy.F, qs_loc_control.F,
	  qs_loc_utils.F, qs_mo_types.F, qs_ot_scf.F, qs_rho0_types.F,
	  qs_scf.F, qs_scf_diagonalization.F, qs_scf_post_gpw.F,
	  rt_propagation_utils.F, scf_control_types.F, xas_control.F,
	  xas_env_types.F, xas_methods.F, xas_restart.F, xas_tp_scf.F: some
	  cleaning and restructuring of the XAS code to allow the use of
	  mixing and smearing

2010-04-03 03:17  vondele

	* [r9727] cp2k_info.F: Automatic minor version update to 2.1.209

2010-04-02 11:50  vondele

	* [r9726] cp2k_runs.F, farming_methods.F, farming_types.F,
	  input_cp2k.F: all for using an OUTPUT_FILE_NAME when farming

2010-04-02 03:17  vondele

	* [r9725] cp2k_info.F: Automatic minor version update to 2.1.208

2010-04-01 03:17  vondele

	* [r9724] cp2k_info.F: Automatic minor version update to 2.1.207

2010-03-31 03:17  vondele

	* [r9723] cp2k_info.F: Automatic minor version update to 2.1.206

2010-03-30 18:07  vondele

	* [r9722] cp2k_runs.F: fix farming output to fort.999

2010-03-30 14:31  vweber

	* [r9721] cp_control_utils.F, input_cp2k_dft.F: reset
	  eps_matrix_filter to 0 as default.

2010-03-30 08:33  vweber

	* [r9720] qs_ot.F, qs_ot_eigensolver.F, qs_ot_minimizer.F,
	  qs_ot_scf.F: removed unused variables.

2010-03-30 03:17  vondele

	* [r9719] cp2k_info.F: Automatic minor version update to 2.1.205

2010-03-29 10:15  vweber

	* [r9718] cp_dbcsr_operations.F, lib/dbcsr_block_operations.F,
	  lib/dbcsr_block_operations__nametype1_.template,
	  lib/dbcsr_block_operations_c.F, lib/dbcsr_block_operations_d.F,
	  lib/dbcsr_block_operations_s.F, lib/dbcsr_block_operations_z.F,
	  lib/dbcsr_io.F, lib/dbcsr_methods.F, lib/dbcsr_operations.F,
	  lib/dbcsr_operations__nametype1__.template,
	  lib/dbcsr_operations_c_.F, lib/dbcsr_operations_d_.F,
	  lib/dbcsr_operations_s_.F, lib/dbcsr_operations_z_.F: possibility
	  to do some operations localy for replicated matrices. reset 3
	  regs from previous commit.

2010-03-29 03:17  vondele

	* [r9717] cp2k_info.F: Automatic minor version update to 2.1.204

2010-03-28 03:17  vondele

	* [r9716] cp2k_info.F: Automatic minor version update to 2.1.203

2010-03-27 15:57  tlaino

	* [r9715] fist_pol_scf.F: bug fix in printing energy components in
	  parallel (bug reported by Chris)

2010-03-27 04:17  vondele

	* [r9714] cp2k_info.F: Automatic minor version update to 2.1.202

2010-03-26 04:17  vondele

	* [r9713] cp2k_info.F: Automatic minor version update to 2.1.201

2010-03-25 16:46  vweber

	* [r9712] cp_control_utils.F, hfx_energy_potential.F,
	  input_cp2k_dft.F, qs_ot.F: turn on matrix thresholding for S and
	  H.

2010-03-25 16:14  vondele

	* [r9710] machine.F, machine_cce.F: machine files for the Cray
	  compiler environment (Roberto Ansaloni)

2010-03-25 15:48  urban

	* [r9709] c_mpi_calls.F: Absolute real kinds in c_mpi_calls instead
	  of relative sp/dp.

2010-03-25 14:31  urban

	* [r9708] xc_xpbe_hole_t_c_lr.F: The kind should be applied to a
	  real and not an integer.

2010-03-25 14:27  urban

	* [r9707] lib/btree__nametype1__k__nametype2__v.template,
	  lib/btree_i8_k_cp2d_v.F, lib/btree_i8_k_dp2d_v.F,
	  lib/btree_i8_k_i4_v.F, lib/btree_i8_k_sp2d_v.F,
	  lib/btree_i8_k_zp2d_v.F, lib/dbcsr_block_access.F,
	  lib/dbcsr_block_operations__nametype1_.template,
	  lib/dbcsr_block_operations_c.F, lib/dbcsr_block_operations_d.F,
	  lib/dbcsr_block_operations_s.F, lib/dbcsr_block_operations_z.F,
	  lib/dbcsr_data_operations.F, lib/dbcsr_dist_operations.F,
	  lib/dbcsr_error_handling.F, lib/dbcsr_index_operations.F,
	  lib/dbcsr_internal_operations.F, lib/dbcsr_io.F,
	  lib/dbcsr_iterator_operations.F,
	  lib/dbcsr_message_passing__nametype1_.template,
	  lib/dbcsr_message_passing_c.F, lib/dbcsr_message_passing_d.F,
	  lib/dbcsr_message_passing_i.F, lib/dbcsr_message_passing_l.F,
	  lib/dbcsr_message_passing_r.F, lib/dbcsr_message_passing_z.F,
	  lib/dbcsr_methods.F, lib/dbcsr_methods__nametype1__.template,
	  lib/dbcsr_methods_c_.F, lib/dbcsr_methods_d_.F,
	  lib/dbcsr_methods_s_.F, lib/dbcsr_methods_z_.F,
	  lib/dbcsr_operations.F,
	  lib/dbcsr_operations__nametype1__.template,
	  lib/dbcsr_operations_c_.F, lib/dbcsr_operations_d_.F,
	  lib/dbcsr_operations_s_.F, lib/dbcsr_operations_z_.F,
	  lib/dbcsr_ptr_util.F, lib/dbcsr_ptr_util__nametype1_.template,
	  lib/dbcsr_ptr_util_c.F, lib/dbcsr_ptr_util_d.F,
	  lib/dbcsr_ptr_util_s.F, lib/dbcsr_ptr_util_z.F,
	  lib/dbcsr_transformations.F, lib/dbcsr_util.F,
	  lib/dbcsr_work_operations.F,
	  lib/dbcsr_work_operations__nametype1_.template,
	  lib/dbcsr_work_operations_c.F, lib/dbcsr_work_operations_d.F,
	  lib/dbcsr_work_operations_s.F, lib/dbcsr_work_operations_z.F:
	  Cleanups (removes many unused variables in templates and makes
	  some type
	  conversions explicit).

2010-03-25 08:41  urban

	* [r9706] cp_dbcsr_operations.F, lib/dbcsr_work_operations.F:
	  Limits matrix size dbcsr_finalize. Does a data array resize/copy
	  if
	  the data area is twice as big as required data size instead of
	  avoiding
	  copying data whenever possible.

2010-03-25 08:17  urban

	* [r9705] lib/dbcsr_error_handling.F,
	  lib/dbcsr_internal_operations.F, lib/dbcsr_operations.F: A few
	  small fixes (Joost).

2010-03-25 04:17  vondele

	* [r9704] cp2k_info.F: Automatic minor version update to 2.1.200

2010-03-24 22:23  tlaino

	* [r9703] xc.F: remove another wild write..

2010-03-24 22:14  tlaino

	* [r9702] atom_output.F: debug print?! (removed..)

2010-03-24 22:14  tlaino

	* [r9701] atom_electronic_structure.F: missing initialization:
	  several tests failing because of a print statement introduced
	  with last juerg commit (uninitialized variable)

2010-03-24 19:26  vondele

	* [r9700] powell.F: init vars, likely not needed

2010-03-24 19:17  vondele

	* [r9699] distribution_optimize.F: fix undef var

2010-03-24 19:13  vondele

	* [r9698] lib/dbcsr_ptr_util.F: undefined var fix

2010-03-24 18:42  tlaino

	* [r9697] se_fock_matrix_integrals.F: bug fixes (Joost: gfortran
	  -O0/-O2 were giving different results. No other compilers so far
	  had shown this issue)

2010-03-24 18:21  urban

	* [r9696] lib/dbcsr_operations.F: Fixes memory leak.

2010-03-24 17:13  urban

	* [r9695] cp_dbcsr_operations.F, lib/dbcsr_block_operations.F,
	  lib/dbcsr_block_operations__nametype1_.template,
	  lib/dbcsr_block_operations_c.F, lib/dbcsr_block_operations_d.F,
	  lib/dbcsr_block_operations_s.F, lib/dbcsr_block_operations_z.F,
	  lib/dbcsr_methods.F, lib/dbcsr_operations.F,
	  lib/dbcsr_operations__nametype1__.template,
	  lib/dbcsr_operations_c_.F, lib/dbcsr_operations_d_.F,
	  lib/dbcsr_operations_s_.F, lib/dbcsr_operations_z_.F,
	  preconditioner.F: Adds missing interfaces for all data types.
	  Moves some subroutines that work on blocks from _operations to
	  _block_operations.

2010-03-24 16:20  vondele

	* [r9694] qs_ks_methods.F: add an cp_unimplemented for tau
	  functionals and finer xc grids

2010-03-24 15:29  jgh

	* [r9692] dkh_main.F: Uninitialized variable (Cray compiler/Joost)

2010-03-24 14:30  jgh

	* [r9691] message_passing.F: revert back erronous change

2010-03-24 14:25  vondele

	* [r9690] qs_scf.F: another undefined fix

2010-03-24 14:21  vondele

	* [r9689] cp_linked_list_3d_r.F,
	  cp_linked_list__nametype1_.template, cp_linked_list_char.F,
	  cp_linked_list_fm.F, cp_linked_list_int.F,
	  cp_linked_list_logical.F, cp_linked_list_pw.F,
	  cp_linked_list_real.F, cp_linked_list_rs.F, cp_linked_list_sm.F,
	  cp_linked_list_val.F, cp_linked_list_xc_deriv.F: more undefined
	  accesses

2010-03-24 14:09  jgh

	* [r9688] atom_kind_orbitals.F, external_potential_types.F:
	  Extension of GTH pseudopotential definition, not active in
	  Quickstep code

2010-03-24 14:08  jgh

	* [r9687] atom_electronic_structure.F, atom_fit.F,
	  atom_kind_orbitals.F, atom_operators.F, atom_output.F,
	  atom_types.F, atom_utils.F, atom_xc.F,
	  external_potential_types.F, message_passing.F: Extension of GTH
	  pseudopotential definition, not active in Quickstep code

2010-03-24 13:04  tlaino

	* [r9686] kg_gpw_fm_mol_utils.F: prettify

2010-03-24 10:16  vondele

	* [r9684] lib/dbcsr_methods.F: recommit the fix for the intel issue

2010-03-24 09:51  ibethune

	* [r9683] qs_collocate_density.F: BUGFIX: Uninitialised variable /
	  Cray Compiler

2010-03-24 04:17  vondele

	* [r9682] cp2k_info.F: Automatic minor version update to 2.1.199

2010-03-23 22:18  marcella

	* [r9681] kg_gpw_fm_mol_utils.F, qs_gspace_mixing.F: uninitialized
	  varialbes, Cray compiler/Joost

2010-03-23 16:03  vondele

	* [r9679] xc_exchange_gga.F, xc_vwn.F: fix OMP bugs

2010-03-23 15:54  vondele

	* [r9678] distribution_optimize.F: fix undefined stuff

2010-03-23 15:18  urban

	* [r9677] lib/dbcsr_dist_operations.F,
	  lib/dbcsr_index_operations.F, lib/dbcsr_internal_operations.F,
	  lib/dbcsr_ptr_util.F,
	  lib/dbcsr_work_operations__nametype1_.template,
	  lib/dbcsr_work_operations_c.F, lib/dbcsr_work_operations_d.F,
	  lib/dbcsr_work_operations_s.F, lib/dbcsr_work_operations_z.F:
	  Bugfixes (Joost/CRAY compiler).

2010-03-23 14:57  urban

	* [r9676] lib/dbcsr_block_access__nametype1_.template,
	  lib/dbcsr_block_access_c.F, lib/dbcsr_block_access_d.F,
	  lib/dbcsr_block_access_s.F, lib/dbcsr_block_access_z.F: Makes
	  add_block_node work with work_create.
	  Clearer assertions.

2010-03-23 13:42  tlaino

	* [r9675] md_energies.F: remove useless code

2010-03-23 12:36  jgh

	* [r9674] qs_geminals.F, qs_interactions.F: Bug fixes
	  (uninitialized varialbes, Cray compiler/Joost)

2010-03-23 12:03  tlaino

	* [r9673] md_run.F, metadynamics.F: undefined variables (from
	  Joost's mail checked: metadynamics.F, md_run.F and cp_lbfgs.F)

2010-03-23 11:18  tlaino

	* [r9672] cp_dbcsr_operations.F: prettify

2010-03-23 10:19  vweber

	* [r9671] cp_dbcsr_operations.F, qs_ot.F: undef vars

2010-03-23 04:17  vondele

	* [r9670] cp2k_info.F: Automatic minor version update to 2.1.198

2010-03-22 19:56  vondele

	* [r9669] mode_selective.F: bug fix a swap for inverted frequency
	  range

2010-03-22 16:19  urban

	* [r9668] lib/dbcsr_dist_operations.F, lib/dbcsr_transformations.F,
	  lib/dbcsr_util.F: Better dbcsr_complete_redistribute
	  (FM<->DBCSR).

2010-03-22 04:17  vondele

	* [r9667] cp2k_info.F: Automatic minor version update to 2.1.197

2010-03-21 20:29  tlaino

	* [r9666] atomic_kind_types.F, external_potential_types.F,
	  fist_pol_scf.F, force_field_types.F, force_fields_all.F,
	  force_fields_input.F, force_fields_util.F, input_cp2k_mm.F:
	  clean-up (Toon)

2010-03-21 04:17  vondele

	* [r9665] cp2k_info.F: Automatic minor version update to 2.1.196

2010-03-20 04:17  vondele

	* [r9664] cp2k_info.F: Automatic minor version update to 2.1.195

2010-03-20 04:12  tlaino

	* [r9663] ewalds_multipole.F: add doxygen comment (Toon)

2010-03-20 04:09  tlaino

	* [r9662] ewalds_multipole.F, ewalds_multipole_debug.F,
	  ewalds_multipole_debug.h, ewalds_multipole_sr.f90,
	  external_potential_types.F, fist_force.F, fist_pol_scf.F,
	  force_fields_all.F, force_fields_util.F, input_cp2k_poisson.F,
	  input_cp2k_subsys.F, multipole_types.F, pair_potential.F,
	  pair_potential_types.F, pair_potential_util.F, topology_psf.F:
	  FIST: Guassian charges, dipoles, quadrupoles + regtests (Toon)

2010-03-19 23:02  tlaino

	* [r9661] atoms_input.F: fix typo

2010-03-19 22:22  tlaino

	* [r9660] lib/dbcsr_work_operations.F: prettify

2010-03-19 16:38  urban

	* [r9659] lib/dbcsr_work_operations.F: OpenMP bugfix: Restricts
	  parallel environment.

2010-03-19 09:23  urban

	* [r9658] cp_dbcsr_operations.F: Adds a thread-prepared assertion
	  to dbcsr_add_block_node.

2010-03-19 04:17  vondele

	* [r9657] cp2k_info.F: Automatic minor version update to 2.1.194

2010-03-18 21:52  urban

	* [r9656] lib/dbcsr_block_access__nametype1_.template,
	  lib/dbcsr_block_access_c.F, lib/dbcsr_block_access_d.F,
	  lib/dbcsr_block_access_s.F, lib/dbcsr_block_access_z.F,
	  lib/dbcsr_work_operations.F: Adds range verification to
	  multi-threaded block access.

2010-03-18 13:51  urban

	* [r9655] lib/dbcsr_util.F: Removes an assertion that is too
	  sensitive.

2010-03-18 11:05  urban

	* [r9654] lib/dbcsr_internal_operations.F: Make the code
	  compilable.

2010-03-18 09:12  urban

	* [r9653] lib/dbcsr_internal_operations.F: Explicitly sets work
	  matrix size.

2010-03-18 08:08  urban

	* [r9652] lib/array_types.F, lib/dbcsr_block_operations.F,
	  lib/dbcsr_methods.F, lib/dbcsr_transformations.F,
	  lib/dbcsr_work_operations.F: Reduces memory usage in
	  dbcsr_make_images and adds OpenMP parallelization.
	  Includes some small changes in other subroutines in support of
	  this.

2010-03-18 04:17  vondele

	* [r9651] cp2k_info.F: Automatic minor version update to 2.1.193

2010-03-17 22:16  urban

	* [r9650] lib/dbcsr_work_operations.F: Limits the data size of the
	  finalized matrix to actual element count.

2010-03-17 09:52  vweber

	* [r9649] lib/dbcsr_operations.F: remove printing

2010-03-17 04:17  vondele

	* [r9648] cp2k_info.F: Automatic minor version update to 2.1.192

2010-03-16 22:57  urban

	* [r9647] lib/dbcsr_data_operations.F, lib/dbcsr_error_handling.F,
	  lib/dbcsr_internal_operations.F, lib/dbcsr_iterator_operations.F,
	  lib/dbcsr_methods.F, lib/dbcsr_operations.F,
	  lib/dbcsr_transformations.F, lib/dbcsr_work_operations.F:
	  Restores OpenMP code to local multiply.
	  More thread safety (dbcsr_error, dbcsr_iterator, dbcsr_finalize,
	  ...)
	  and threading bugfixes. Some dbcsr_finalize cleanups.

2010-03-16 10:16  urban

	* [r9646] lib/dbcsr_methods.F: Prevents pointer data copies when
	  not using Fortran rank remapping (fixes
	  issue with Intel).

2010-03-16 04:17  vondele

	* [r9645] cp2k_info.F: Automatic minor version update to 2.1.191

2010-03-15 12:55  vondele

	* [r9644] cp2k.F: demo

2010-03-15 04:17  vondele

	* [r9643] cp2k_info.F: Automatic minor version update to 2.1.190

2010-03-14 04:17  vondele

	* [r9639] cp2k_info.F: Automatic minor version update to 2.1.189

2010-03-13 23:18  marcella

	* [r9637] bibliography.F, colvar_methods.F, colvar_types.F,
	  input_cp2k_check.F, input_cp2k_colvar.F,
	  input_cp2k_free_energy.F, input_cp2k_restarts.F, md_run.F,
	  metadynamics.F, metadynamics_types.F, metadynamics_utils.F: well
	  tempered metadynamics [Sebastiano Caravati]

2010-03-13 04:17  vondele

	* [r9636] cp2k_info.F: Automatic minor version update to 2.1.188

2010-03-12 15:25  ibethune

	* [r9635] qs_collocate_density.F: Improved schedule clause

2010-03-12 14:39  tlaino

	* [r9634] lib/dbcsr_block_access.F, lib/dbcsr_work_operations.F:
	  prettify

2010-03-12 10:30  urban

	* [r9633] lib/dbcsr_block_access.F, lib/dbcsr_block_operations.F,
	  lib/dbcsr_internal_operations.F, lib/dbcsr_iterator_operations.F,
	  lib/dbcsr_message_passing.F, lib/dbcsr_mp_operations.F,
	  lib/dbcsr_operations.F, lib/dbcsr_ptr_util.F,
	  lib/dbcsr_work_operations.F, message_passing.F: Updates prettify
	  script to accout for files included outside of a
	  subroutine body.
	  Accordingly, the prettify_fooler subroutines are now gone!

2010-03-12 09:03  urban

	* [r9632] lib/dbcsr_work_operations.F: Removes unneded subroutine
	  calls.

2010-03-12 04:17  vondele

	* [r9631] cp2k_info.F: Automatic minor version update to 2.1.187

2010-03-11 16:01  vweber

	* [r9630] cp_dbcsr_diag.F: call routines in cp_fm_diag instead of
	  scalapack ones.

2010-03-11 04:17  vondele

	* [r9629] cp2k_info.F: Automatic minor version update to 2.1.186

2010-03-10 12:51  vondele

	* [r9628] input_constants.F, input_cp2k.F, library_tests.F: cleanup
	  of eigensolver libtest

2010-03-10 04:17  vondele

	* [r9627] cp2k_info.F: Automatic minor version update to 2.1.185

2010-03-09 14:47  ibethune

	* [r9626] qs_collocate_density.F: Bugfix : OMP schedule clause can
	  evaluate to zero in some cases

2010-03-09 07:53  urban

	* [r9624] cp_dbcsr_operations.F, preconditioner.F: Properly
	  initializes some variables that were previously unused.

2010-03-09 04:17  vondele

	* [r9623] cp2k_info.F: Automatic minor version update to 2.1.184

2010-03-08 18:56  tlaino

	* [r9622] atomic_kind_types.F, external_potential_types.F,
	  force_fields_all.F, input_cp2k_atom.F, input_cp2k_subsys.F,
	  kg_neighbor_lists.F, kg_ppl.F, mc_misc.F, qmmm_init.F,
	  qs_interactions.F, topology_coordinate_util.F: split ELP
	  potential type into a KG and FIST. The KG potential must be
	  therefore
	  defined as KG and not anymore as ELP (Toon).

2010-03-08 15:51  urban

	* [r9621] lib/dbcsr_mp_operations.F: Bugfix: correctly use complex
	  type.

2010-03-08 14:14  urban

	* [r9618] lib/dbcsr_internal_operations.F,
	  lib/dbcsr_mp_operations.F: Cleanup: adds wrapper for isend/irecv
	  for DBCSR data.

2010-03-08 14:06  urban

	* [r9617] lib/dbcsr_message_passing.F: Fixes incorrect usage of
	  MPI_BOTTOM (thanks to F. Parpia, IBM).

2010-03-08 13:30  urban

	* [r9616] cp_dbcsr_operations.F: Nicer check.

2010-03-08 13:04  tlaino

	* [r9615] rt_propagation_utils.F: prettify

2010-03-08 12:23  urban

	* [r9614] lib/dbcsr_operations.F: Removes trigger of unitialized
	  variable.

2010-03-08 11:26  urban

	* [r9613] cp_dbcsr_operations.F, lib/dbcsr_dist_operations.F,
	  lib/dbcsr_error_handling.F, lib/dbcsr_index_operations.F,
	  lib/dbcsr_internal_operations.F, lib/dbcsr_io.F,
	  lib/dbcsr_iterator_operations.F,
	  lib/dbcsr_iterator_operations__nametype1_.template,
	  lib/dbcsr_iterator_operations_c.F,
	  lib/dbcsr_iterator_operations_d.F,
	  lib/dbcsr_iterator_operations_s.F,
	  lib/dbcsr_iterator_operations_z.F, lib/dbcsr_methods.F,
	  lib/dbcsr_operations.F, lib/dbcsr_ptr_util.F,
	  lib/dbcsr_transformations.F, lib/dbcsr_types.F, lib/dbcsr_util.F,
	  lib/dbcsr_work_operations.F, preconditioner.F,
	  qs_integrate_potential.F, qs_linres_current.F: * More efficient
	  matrix multiplication with transposed matrices (avoids
	  one alltoall, avoids in-memory block transposes); includes
	  regtest resets.
	  * Makes matrices dense by rows or columns (or both, as before)
	  when
	  product matrix can not be made dense.
	  * More specific specification of matrix type (symmetry is
	  decoupled from
	  the transformation of the mirrored block).
	  * Fixes conversion between canonical <-> triangular storage of
	  symmetric
	  index.
	  * Adds "implication" logical assertion.

2010-03-08 04:17  vondele

	* [r9612] cp2k_info.F: Automatic minor version update to 2.1.183

2010-03-07 04:17  vondele

	* [r9611] cp2k_info.F: Automatic minor version update to 2.1.182

2010-03-06 04:17  vondele

	* [r9610] cp2k_info.F: Automatic minor version update to 2.1.181

2010-03-05 15:51  fschiff

	* [r9609] rt_propagation_utils.F: got rid of two multiplies

2010-03-05 04:17  vondele

	* [r9608] cp2k_info.F: Automatic minor version update to 2.1.180

2010-03-04 04:17  vondele

	* [r9607] cp2k_info.F: Automatic minor version update to 2.1.179

2010-03-03 19:35  tlaino

	* [r9606] cp_iter_types.F, force_env_methods.F, md_run.F: bug fix
	  (see [CP2K:2597])

2010-03-03 12:46  jgh

	* [r9603] atom_xc.F: Bug-bug fix LSD GGA atom code

2010-03-03 11:27  vweber

	* [r9602] OBJECTDEFS, dbcsr_blas_operations.F,
	  dbcsr_block_access.F,
	  dbcsr_block_access__nametype1_.instantiation,
	  dbcsr_block_access__nametype1_.template, dbcsr_block_access_c.F,
	  dbcsr_block_access_d.F, dbcsr_block_access_s.F,
	  dbcsr_block_access_z.F, dbcsr_block_operations.F,
	  dbcsr_block_operations__nametype1_.instantiation,
	  dbcsr_block_operations__nametype1_.template,
	  dbcsr_block_operations_c.F, dbcsr_block_operations_d.F,
	  dbcsr_block_operations_s.F, dbcsr_block_operations_z.F,
	  dbcsr_data_operations.F, dbcsr_dist_operations.F,
	  dbcsr_index_operations.F, dbcsr_internal_operations.F,
	  dbcsr_internal_operations__nametype1_.instantiation,
	  dbcsr_internal_operations__nametype1_.template,
	  dbcsr_internal_operations_c.F, dbcsr_internal_operations_d.F,
	  dbcsr_internal_operations_s.F, dbcsr_internal_operations_z.F,
	  dbcsr_io.F, dbcsr_iterator_operations.F,
	  dbcsr_iterator_operations__nametype1_.instantiation,
	  dbcsr_iterator_operations__nametype1_.template,
	  dbcsr_iterator_operations_c.F, dbcsr_iterator_operations_d.F,
	  dbcsr_iterator_operations_s.F, dbcsr_iterator_operations_z.F,
	  dbcsr_methods.F, dbcsr_methods__nametype1__.instantiation,
	  dbcsr_methods__nametype1__.template, dbcsr_methods_c_.F,
	  dbcsr_methods_d_.F, dbcsr_methods_s_.F, dbcsr_methods_z_.F,
	  dbcsr_mp_operations.F,
	  dbcsr_mp_operations__nametype1_.instantiation,
	  dbcsr_mp_operations__nametype1_.template,
	  dbcsr_mp_operations_c.F, dbcsr_mp_operations_d.F,
	  dbcsr_mp_operations_s.F, dbcsr_mp_operations_z.F,
	  dbcsr_operations.F, dbcsr_operations__nametype1__.instantiation,
	  dbcsr_operations__nametype1__.template, dbcsr_operations_c_.F,
	  dbcsr_operations_d_.F, dbcsr_operations_s_.F,
	  dbcsr_operations_z_.F, dbcsr_ptr_util.F,
	  dbcsr_ptr_util__nametype1_.instantiation,
	  dbcsr_ptr_util__nametype1_.template, dbcsr_ptr_util_c.F,
	  dbcsr_ptr_util_d.F, dbcsr_ptr_util_s.F, dbcsr_ptr_util_z.F,
	  dbcsr_transformations.F, dbcsr_util.F, dbcsr_work_operations.F,
	  dbcsr_work_operations__nametype1_.instantiation,
	  dbcsr_work_operations__nametype1_.template,
	  dbcsr_work_operations_c.F, dbcsr_work_operations_d.F,
	  dbcsr_work_operations_s.F, dbcsr_work_operations_z.F,
	  lib/OBJECTDEFS, lib/dbcsr_blas_operations.F,
	  lib/dbcsr_block_access.F,
	  lib/dbcsr_block_access__nametype1_.instantiation,
	  lib/dbcsr_block_access__nametype1_.template,
	  lib/dbcsr_block_access_c.F, lib/dbcsr_block_access_d.F,
	  lib/dbcsr_block_access_s.F, lib/dbcsr_block_access_z.F,
	  lib/dbcsr_block_operations.F,
	  lib/dbcsr_block_operations__nametype1_.instantiation,
	  lib/dbcsr_block_operations__nametype1_.template,
	  lib/dbcsr_block_operations_c.F, lib/dbcsr_block_operations_d.F,
	  lib/dbcsr_block_operations_s.F, lib/dbcsr_block_operations_z.F,
	  lib/dbcsr_data_operations.F, lib/dbcsr_dist_operations.F,
	  lib/dbcsr_index_operations.F, lib/dbcsr_internal_operations.F,
	  lib/dbcsr_internal_operations__nametype1_.instantiation,
	  lib/dbcsr_internal_operations__nametype1_.template,
	  lib/dbcsr_internal_operations_c.F,
	  lib/dbcsr_internal_operations_d.F,
	  lib/dbcsr_internal_operations_s.F,
	  lib/dbcsr_internal_operations_z.F, lib/dbcsr_io.F,
	  lib/dbcsr_iterator_operations.F,
	  lib/dbcsr_iterator_operations__nametype1_.instantiation,
	  lib/dbcsr_iterator_operations__nametype1_.template,
	  lib/dbcsr_iterator_operations_c.F,
	  lib/dbcsr_iterator_operations_d.F,
	  lib/dbcsr_iterator_operations_s.F,
	  lib/dbcsr_iterator_operations_z.F, lib/dbcsr_methods.F,
	  lib/dbcsr_methods__nametype1__.instantiation,
	  lib/dbcsr_methods__nametype1__.template, lib/dbcsr_methods_c_.F,
	  lib/dbcsr_methods_d_.F, lib/dbcsr_methods_s_.F,
	  lib/dbcsr_methods_z_.F, lib/dbcsr_mp_operations.F,
	  lib/dbcsr_mp_operations__nametype1_.instantiation,
	  lib/dbcsr_mp_operations__nametype1_.template,
	  lib/dbcsr_mp_operations_c.F, lib/dbcsr_mp_operations_d.F,
	  lib/dbcsr_mp_operations_s.F, lib/dbcsr_mp_operations_z.F,
	  lib/dbcsr_operations.F,
	  lib/dbcsr_operations__nametype1__.instantiation,
	  lib/dbcsr_operations__nametype1__.template,
	  lib/dbcsr_operations_c_.F, lib/dbcsr_operations_d_.F,
	  lib/dbcsr_operations_s_.F, lib/dbcsr_operations_z_.F,
	  lib/dbcsr_ptr_util.F,
	  lib/dbcsr_ptr_util__nametype1_.instantiation,
	  lib/dbcsr_ptr_util__nametype1_.template, lib/dbcsr_ptr_util_c.F,
	  lib/dbcsr_ptr_util_d.F, lib/dbcsr_ptr_util_s.F,
	  lib/dbcsr_ptr_util_z.F, lib/dbcsr_transformations.F,
	  lib/dbcsr_util.F, lib/dbcsr_work_operations.F,
	  lib/dbcsr_work_operations__nametype1_.instantiation,
	  lib/dbcsr_work_operations__nametype1_.template,
	  lib/dbcsr_work_operations_c.F, lib/dbcsr_work_operations_d.F,
	  lib/dbcsr_work_operations_s.F, lib/dbcsr_work_operations_z.F:
	  libdbcsr is now completly independent from the rest of the code

2010-03-03 04:17  vondele

	* [r9601] cp2k_info.F: Automatic minor version update to 2.1.178

2010-03-02 17:59  vweber

	* [r9600] dbcsr_methods.F: fix bug with empty matrix

2010-03-02 17:33  tlaino

	* [r9599] constraint_clv.F: bug fix

2010-03-02 16:43  vweber

	* [r9598] cp_dbcsr_operations.F, dbcsr_block_operations.F,
	  dbcsr_data_operations.F, dbcsr_iterator_operations.F,
	  dbcsr_methods.F, dbcsr_operations.F, dbcsr_transformations.F:
	  make dense matrices that are almost full, more error propagation.

2010-03-02 15:30  urban

	* [r9597] dbcsr_block_operations.F, dbcsr_internal_operations.F,
	  dbcsr_iterator_operations.F,
	  dbcsr_iterator_operations__nametype1_.template,
	  dbcsr_iterator_operations_c.F, dbcsr_iterator_operations_d.F,
	  dbcsr_iterator_operations_s.F, dbcsr_iterator_operations_z.F,
	  dbcsr_operations.F, dbcsr_transformations.F, dbcsr_util.F: Some
	  fixes for transposed blocks and transposed operations.

2010-03-02 13:43  urban

	* [r9596] lib/dbcsr_message_passing.F,
	  lib/dbcsr_message_passing__nametype1_.template,
	  lib/dbcsr_message_passing_c.F, lib/dbcsr_message_passing_d.F,
	  lib/dbcsr_message_passing_i.F, lib/dbcsr_message_passing_l.F,
	  lib/dbcsr_message_passing_r.F, lib/dbcsr_message_passing_z.F,
	  message__nametype1__passing.template, message_c_passing.F,
	  message_d_passing.F, message_i_passing.F, message_l_passing.F,
	  message_passing.F, message_r_passing.F, message_z_passing.F:
	  Removes mp_minloc, mp_maxloc for complex types.
	  Adds mp_sum and mp_bcast interface for logical scalars.

2010-03-02 12:08  vweber

	* [r9595] cp_dbcsr_operations.F, dbcsr_blas_operations.F,
	  dbcsr_block_operations.F, dbcsr_data_operations.F,
	  dbcsr_dist_operations.F, dbcsr_index_operations.F,
	  dbcsr_internal_operations.F, dbcsr_io.F,
	  dbcsr_iterator_operations.F, dbcsr_mp_operations.F,
	  dbcsr_ptr_util.F, dbcsr_ptr_util__nametype1_.template,
	  dbcsr_ptr_util_c.F, dbcsr_ptr_util_d.F, dbcsr_ptr_util_s.F,
	  dbcsr_ptr_util_z.F, dbcsr_transformations.F, dbcsr_util.F,
	  dbcsr_work_operations.F: added timer for multiply (shows the
	  transpose/matrix shape/symmetry), got rid of the last
	  dependencies in libdbcsr.

2010-03-02 11:14  krack

	* [r9594] xc_pbe.F: print reference also for LSD runs

2010-03-02 10:32  tlaino

	* [r9592] ewald_environment_types.F, fist_force.F, fist_pol_scf.F,
	  input_constants.F, input_cp2k_poisson.F: conjugate gradients for
	  POL_SCF in FIST (Toon): next patch will add regtests +
	  reorganization of present ones.. reset due to numerics (10^-9)

2010-03-02 08:56  krack

	* [r9591] input_cp2k_atom.F: fix doc

2010-03-02 04:17  vondele

	* [r9590] cp2k_info.F: Automatic minor version update to 2.1.177

2010-03-01 19:01  tlaino

	* [r9589] metadynamics.F, metadynamics_utils.F: bug fix + regtests
	  (Toon)

2010-03-01 15:57  vweber

	* [r9588] dbcsr_work_operations.F: fix compilation of smp from
	  previous commit.

2010-03-01 14:34  vweber

	* [r9587] dbcsr_block_access.F, dbcsr_iterator_operations.F,
	  dbcsr_operations.F, dbcsr_transformations.F,
	  dbcsr_work_operations.F, lib/dbcsr_error_handling.F,
	  preconditioner.F, qs_initial_guess.F: replace old routine to
	  create product distribution, removed unused variables.

2010-03-01 04:17  vondele

	* [r9586] cp2k_info.F: Automatic minor version update to 2.1.176

2010-02-28 04:17  vondele

	* [r9585] cp2k_info.F: Automatic minor version update to 2.1.175

2010-02-27 04:17  vondele

	* [r9584] cp2k_info.F: Automatic minor version update to 2.1.174

2010-02-26 16:15  jgh

	* [r9583] atom_xc.F: Bufix LSD GGA in atom code, reset regtests

2010-02-26 04:17  vondele

	* [r9581] cp2k_info.F: Automatic minor version update to 2.1.173

2010-02-26 00:10  tlaino

	* [r9580] qs_scf_post_gpw.F: prettify

2010-02-25 11:05  vweber

	* [r9579] dbcsr_operations.F, qs_ot.F, qs_ot_types.F: prettify

2010-02-25 10:10  fschiff

	* [r9577] input_cp2k_dft.F, qs_scf_post_gpw.F: wfn_mix can
	  overwrite the MOs if required (no need to restart for RTP
	  necessary anylonger)

2010-02-25 09:57  vweber

	* [r9576] cp_dbcsr_operations.F, dbcsr_operations.F,
	  input_cp2k_dft.F, qs_ot.F, qs_ot_types.F: added filteringfor ot
	  irac + 1 regtest

2010-02-25 04:17  vondele

	* [r9575] cp2k_info.F: Automatic minor version update to 2.1.172

2010-02-24 04:17  vondele

	* [r9574] cp2k_info.F: Automatic minor version update to 2.1.171

2010-02-23 09:51  urban

	* [r9572] OBJECTDEFS, cp_dbcsr_operations.F,
	  dbcsr_index_operations.F, dbcsr_internal_operations.F,
	  dbcsr_internal_operations__nametype1_.instantiation,
	  dbcsr_internal_operations__nametype1_.template,
	  dbcsr_internal_operations_c.F, dbcsr_internal_operations_d.F,
	  dbcsr_internal_operations_s.F, dbcsr_internal_operations_z.F,
	  dbcsr_io.F, dbcsr_mp_operations.F, dbcsr_operations.F,
	  dbcsr_operations__nametype1__.template, dbcsr_operations_c_.F,
	  dbcsr_operations_d_.F, dbcsr_operations_s_.F,
	  dbcsr_operations_z_.F, dbcsr_tests.F,
	  dbcsr_util__nametype1__.instantiation,
	  dbcsr_util__nametype1__.template, dbcsr_util_c_.F,
	  dbcsr_util_d_.F, dbcsr_util_s_.F, dbcsr_util_z_.F: More
	  refactoring (multiplication-related). Removes uneeded templates
	  for
	  dbcsr_util.

2010-02-23 09:21  vweber

	* [r9571] preconditioner.F, qs_dftb_matrices.F, qs_initial_guess.F,
	  qs_ks_methods.F, qs_mo_types.F, qs_ot_scf.F, qs_scf.F,
	  qs_scf_diagonalization.F, se_fock_matrix.F: use the mos in the
	  dbcsr format for ot

2010-02-23 04:17  vondele

	* [r9570] cp2k_info.F: Automatic minor version update to 2.1.170

2010-02-22 16:15  urban

	* [r9569] cp_dbcsr_operations.F: Limits too-broad USE statement.

2010-02-22 15:53  urban

	* [r9568] dbcsr_dist_operations.F, dbcsr_mp_operations.F,
	  dbcsr_mp_operations__nametype1_.template,
	  dbcsr_mp_operations_c.F, dbcsr_mp_operations_d.F,
	  dbcsr_mp_operations_s.F, dbcsr_mp_operations_z.F: Reinstates
	  DBCSR-related commits from Friday (row/column subcommunicators
	  and product/right matrix incongruity).

2010-02-22 15:43  fschiff

	* [r9567] input_cp2k_check.F, input_cp2k_dft.F: bug fix restarting
	  RTP, simplification for writing restart history

2010-02-22 15:37  urban

	* [r9566] OBJECTDEFS, admm_methods.F, core_ae.F, core_ppl.F,
	  core_ppnl.F, cp_dbcsr_operations.F, cp_dbcsr_output.F,
	  cp_matrix_utils.F, dbcsr_blas_operations.F, dbcsr_block_access.F,
	  dbcsr_block_access__nametype1_.instantiation,
	  dbcsr_block_access__nametype1_.template, dbcsr_block_access_c.F,
	  dbcsr_block_access_d.F, dbcsr_block_access_s.F,
	  dbcsr_block_access_z.F, dbcsr_block_operations.F,
	  dbcsr_block_operations__nametype1_.instantiation,
	  dbcsr_block_operations__nametype1_.template,
	  dbcsr_block_operations_c.F, dbcsr_block_operations_d.F,
	  dbcsr_block_operations_s.F, dbcsr_block_operations_z.F,
	  dbcsr_data_operations.F, dbcsr_dist_operations.F,
	  dbcsr_index_operations.F, dbcsr_io.F,
	  dbcsr_iterator_operations.F,
	  dbcsr_iterator_operations__nametype1_.instantiation,
	  dbcsr_iterator_operations__nametype1_.template,
	  dbcsr_iterator_operations_c.F, dbcsr_iterator_operations_d.F,
	  dbcsr_iterator_operations_s.F, dbcsr_iterator_operations_z.F,
	  dbcsr_methods.F, dbcsr_methods__nametype1__.template,
	  dbcsr_methods_c_.F, dbcsr_methods_d_.F, dbcsr_methods_s_.F,
	  dbcsr_methods_z_.F, dbcsr_mp_operations.F,
	  dbcsr_mp_operations__nametype1_.instantiation,
	  dbcsr_mp_operations__nametype1_.template,
	  dbcsr_mp_operations_c.F, dbcsr_mp_operations_d.F,
	  dbcsr_mp_operations_s.F, dbcsr_mp_operations_z.F,
	  dbcsr_operations.F, dbcsr_operations__nametype1__.template,
	  dbcsr_operations_c_.F, dbcsr_operations_d_.F,
	  dbcsr_operations_s_.F, dbcsr_operations_z_.F, dbcsr_ptr_util.F,
	  dbcsr_ptr_util__nametype1_.instantiation,
	  dbcsr_ptr_util__nametype1_.template, dbcsr_ptr_util_c.F,
	  dbcsr_ptr_util_d.F, dbcsr_ptr_util_s.F, dbcsr_ptr_util_z.F,
	  dbcsr_tests.F, dbcsr_transformations.F, dbcsr_util.F,
	  dbcsr_work_operations.F,
	  dbcsr_work_operations__nametype1_.instantiation,
	  dbcsr_work_operations__nametype1_.template,
	  dbcsr_work_operations_c.F, dbcsr_work_operations_d.F,
	  dbcsr_work_operations_s.F, dbcsr_work_operations_z.F,
	  dft_plus_u.F, dkh_main.F, hfx_communication.F,
	  kg_gpw_collocate_den.F, kg_gpw_fm_mol_methods.F,
	  kg_gpw_fm_mol_utils.F, kg_scf.F, lowdin.F, mulliken.F,
	  preconditioner.F, qmmm_se_energy.F, qmmm_se_forces.F,
	  qs_collocate_density.F, qs_core_energies.F,
	  qs_core_hamiltonian.F, qs_dftb_coulomb.F, qs_dftb_matrices.F,
	  qs_elec_field.F, qs_fermi_contact.F, qs_geminals.F,
	  qs_initial_guess.F, qs_integrate_potential.F, qs_ks_atom.F,
	  qs_linres_atom_current.F, qs_linres_current.F, qs_loc_utils.F,
	  qs_mo_methods.F, qs_moments.F, qs_operators_ao.F, qs_ot.F,
	  qs_ot_eigensolver.F, qs_ot_scf.F, qs_ot_types.F,
	  qs_rho_atom_methods.F, qs_scf.F, qs_scf_methods.F,
	  qs_spin_orbit.F, scp_hartree_1center.F, scp_nddo_utils.F,
	  se_core_matrix.F, se_fock_matrix_coulomb.F,
	  se_fock_matrix_exchange.F, task_list_methods.F: Refactors DBCSR
	  modules.

2010-02-22 04:17  vondele

	* [r9565] cp2k_info.F: Automatic minor version update to 2.1.169

2010-02-21 04:17  vondele

	* [r9564] cp2k_info.F: Automatic minor version update to 2.1.168

2010-02-20 04:17  vondele

	* [r9563] cp2k_info.F: Automatic minor version update to 2.1.167

2010-02-19 14:43  tlaino

	* [r9562] colvar_methods.F, colvar_types.F, input_cp2k_colvar.F,
	  molecule_kind_types.F, topology_constraint_util.F: new two
	  colvars: XYZ_DIAG and XYZ_OUTERDIAG + 2 regtests.

2010-02-19 11:07  urban

	* [r9561] dbcsr_methods.F, dbcsr_operations.F: Prettify.

2010-02-19 10:28  urban

	* [r9560] dbcsr_util.F: Supports multiplication when product and
	  right matrices have different
	  number of blocked columns.

2010-02-19 09:50  urban

	* [r9559] dbcsr_methods.F, dbcsr_operations.F, dbcsr_util.F,
	  dbcsr_util__nametype1__.template, dbcsr_util_c_.F,
	  dbcsr_util_d_.F, dbcsr_util_s_.F, dbcsr_util_z_.F: Makes
	  subcommunicator use optional (workaround for issue with Intel
	  MPI).
	  Default is now not to use subcommunicators.

2010-02-19 09:36  marcella

	* [r9558] qs_gspace_mixing.F, qs_scf_types.F: update GAPW with
	  gspace mixing: Broyden mixing

2010-02-19 09:13  urban

	* [r9557] qs_ks_methods.F: Bugfix: Nullify pointer before use.

2010-02-19 07:00  tlaino

	* [r9556] qs_scf_post_gpw.F: bug fix

2010-02-19 04:17  vondele

	* [r9555] cp2k_info.F: Automatic minor version update to 2.1.166

2010-02-18 16:41  tlaino

	* [r9554] helium_io.F, helium_methods.F, helium_sampling.F,
	  pint_io.F: prettify

2010-02-18 13:57  hforbert

	* [r9553] helium_common.F, helium_interactions.F, helium_io.F,
	  helium_methods.F, helium_sampling.F, helium_types.F,
	  input_cp2k.F, input_cp2k_check.F, input_cp2k_motion.F,
	  parallel_rng_types.F, pint_io.F, pint_methods.F, pint_public.F,
	  pint_types.F: added: PINT & HELIUM restarts from external file
	  (EXT_RESTART),
	  HELIUM%CELL_SIZE input keyword, output of helium forces
	  (instantaneous
	  and averaged), output of helium coordinates from all
	  processors/environments,
	  output of pint_env COM;
	  minor bug fix: mpi logger files not created any more by pint_env
	  updated: comments in src/parallel_rng_types.F

2010-02-18 04:17  vondele

	* [r9551] cp2k_info.F: Automatic minor version update to 2.1.165

2010-02-17 18:48  vweber

	* [r9550] ep_methods.F, lib/dbcsr_error_handling.F,
	  preconditioner.F, qs_dftb_matrices.F, qs_environment_types.F,
	  qs_force.F, qs_ks_apply_restraints.F, qs_ks_methods.F,
	  qs_linres_methods.F, qs_mo_methods.F, qs_scf.F,
	  qs_scf_post_gpw.F, qs_scf_post_se.F, se_fock_matrix.F,
	  xas_tp_scf.F: convert mo_derivs to dbcsr

2010-02-17 15:23  urban

	* [r9549] dbcsr_operations.F: Bugfix: postpones too-early
	  increment.

2010-02-17 13:00  urban

	* [r9545] dbcsr_operations.F,
	  dbcsr_operations__nametype1__.template, dbcsr_operations_c_.F,
	  dbcsr_operations_d_.F, dbcsr_operations_s_.F,
	  dbcsr_operations_z_.F, dbcsr_tests.F: Less overhead in local
	  multiply.

2010-02-17 11:51  mguidon

	* [r9543] admm_methods.F: Add missing branch for blocked
	  purification

2010-02-17 10:18  tlaino

	* [r9542] input_cp2k_constraints.F: fix doc

2010-02-17 04:17  vondele

	* [r9541] cp2k_info.F: Automatic minor version update to 2.1.164

2010-02-16 14:09  mguidon

	* [r9540] admm_methods.F, admm_types.F, cp_control_types.F,
	  cp_control_utils.F, hfx_energy_potential.F, input_constants.F,
	  input_cp2k_dft.F, qs_interactions.F, qs_ks_methods.F: Implements
	  two new energies for denisty matrix blocked ADMM

2010-02-16 11:04  ibethune

	* [r9538] qs_collocate_density.F: OpenMP parallelisation for QS
	  task collocation

2010-02-16 04:17  vondele

	* [r9537] cp2k_info.F: Automatic minor version update to 2.1.163

2010-02-15 16:12  vweber

	* [r9536] cp_dbcsr_operations.F, dbcsr_methods.F,
	  dbcsr_methods__nametype1__.template, dbcsr_methods_c_.F,
	  dbcsr_methods_d_.F, dbcsr_methods_s_.F, dbcsr_methods_z_.F,
	  dbcsr_operations.F, dbcsr_operations__nametype1__.template,
	  dbcsr_operations_c_.F, dbcsr_operations_d_.F,
	  dbcsr_operations_s_.F, dbcsr_operations_z_.F, dbcsr_tests.F,
	  dbcsr_util.F, dbcsr_util__nametype1__.template, dbcsr_util_c_.F,
	  dbcsr_util_d_.F, dbcsr_util_s_.F, dbcsr_util_z_.F,
	  lib/dbcsr_error_handling.F, lib/dbcsr_machine.F,
	  lib/dbcsr_message_passing.F: cleaning and more error propagation.

2010-02-15 14:46  urban

	* [r9535] dbcsr_operations.F: Bugfix: honor sparsity retainment in
	  fm->dbcsr conversion.

2010-02-15 11:08  urban

	* [r9534] dbcsr_operations.F, lib/dbcsr_message_passing.F,
	  lib/dbcsr_message_passing__nametype1_.template,
	  lib/dbcsr_message_passing_c.F, lib/dbcsr_message_passing_d.F,
	  lib/dbcsr_message_passing_i.F, lib/dbcsr_message_passing_l.F,
	  lib/dbcsr_message_passing_r.F, lib/dbcsr_message_passing_z.F:
	  Combines data types for MPI transfers in DBCSR multiply.
	  Selectable in
	  code, default is off (i.e., no change).

2010-02-15 07:46  vondele

	* [r9533] hfx_load_balance_methods.F: small speedup for gfortran

2010-02-15 04:17  vondele

	* [r9532] cp2k_info.F: Automatic minor version update to 2.1.162

2010-02-14 04:17  vondele

	* [r9531] cp2k_info.F: Automatic minor version update to 2.1.161

2010-02-13 13:46  marcella

	* [r9529] qs_gspace_mixing.F, qs_rho_methods.F, qs_scf.F,
	  qs_scf_diagonalization.F, qs_scf_types.F: First step for GAPW
	  with gspace mixing: kerker_mixing

2010-02-13 04:17  vondele

	* [r9528] cp2k_info.F: Automatic minor version update to 2.1.160

2010-02-12 16:10  vweber

	* [r9527] admm_methods.F, cp_dbcsr_cholesky.F, cp_dbcsr_diag.F,
	  cp_dbcsr_operations.F, cp_ddapc.F, dbcsr_methods.F,
	  dbcsr_operations.F, dbcsr_operations__nametype1__.template,
	  dbcsr_operations_c_.F, dbcsr_operations_d_.F,
	  dbcsr_operations_s_.F, dbcsr_operations_z_.F, dbcsr_tests.F,
	  dbcsr_util.F, dbcsr_util__nametype1__.template, dbcsr_util_c_.F,
	  dbcsr_util_d_.F, dbcsr_util_s_.F, dbcsr_util_z_.F, dft_plus_u.F,
	  dkh_main.F, ep_methods.F, harris_functional.F,
	  hfx_energy_potential.F, kg_force.F, kg_gpw_collocate_den.F,
	  kg_gpw_fm_mol_methods.F, kg_gpw_fm_mol_utils.F, kg_scf.F,
	  lib/OBJECTDEFS, lib/dbcsr_error_handling.F, lib/dbcsr_machine.F,
	  lib/dbcsr_message_passing.F, preconditioner.F,
	  preconditioner_types.F, qmmm_se_energy.F, qs_collocate_density.F,
	  qs_core_hamiltonian.F, qs_dftb_matrices.F, qs_diis.F,
	  qs_environment_types.F, qs_force.F, qs_gspace_mixing.F,
	  qs_initial_guess.F, qs_integrate_potential.F,
	  qs_kpp1_env_methods.F, qs_ks_apply_restraints.F, qs_ks_methods.F,
	  qs_linres_current.F, qs_linres_current_utils.F,
	  qs_linres_issc_utils.F, qs_linres_methods.F, qs_linres_op.F,
	  qs_loc_methods.F, qs_loc_utils.F, qs_mo_methods.F, qs_mo_types.F,
	  qs_moments.F, qs_ot.F, qs_ot_eigensolver.F, qs_ot_minimizer.F,
	  qs_ot_scf.F, qs_ot_types.F, qs_overlap.F, qs_p_env_methods.F,
	  qs_rho_methods.F, qs_scf.F, qs_scf_diagonalization.F,
	  qs_wf_history_methods.F, rt_propagation_methods.F,
	  rt_propagation_utils.F, scp_environment.F, scp_hartree_1center.F,
	  scp_nddo_utils.F, se_core_matrix.F, se_fock_matrix.F,
	  se_fock_matrix_coulomb.F, se_fock_matrix_dbg.F, stm_images.F,
	  task_list_methods.F, xas_methods.F, xas_tp_scf.F, xc_pot_saop.F:
	  initating the divorce between libdbcsr and cp_error. removed
	  optional error arguments between cp2k and libdbcsr.
	  added error handling for libdbcsr.

2010-02-12 11:45  fschiff

	* [r9525] input_cp2k_dft.F, molecular_states.F, qs_scf_post_gpw.F,
	  qs_scf_post_se.F: improve wfn_mix, marks on molecular states can
	  be set
	  and states for wfnmix can be choosen according to these marks

2010-02-12 04:17  vondele

	* [r9524] cp2k_info.F: Automatic minor version update to 2.1.159

2010-02-11 22:31  tlaino

	* [r9523] integrator.F: bug fix (Csilla)

2010-02-11 14:05  fschiff

	* [r9521] cp_fm_types.F, qs_loc_utils.F, qs_mo_types.F: second time
	  new write (sorry for the first breaking sopt)

2010-02-11 13:22  vondele

	* [r9520] cp2k_runs.F: add a flush after a finished farming job

2010-02-11 10:43  tlaino

	* [r9519] input_cp2k_colvar.F: adding units

2010-02-11 04:17  vondele

	* [r9518] cp2k_info.F: Automatic minor version update to 2.1.158

2010-02-10 17:28  tlaino

	* [r9517] cp_fm_types.F, qs_loc_utils.F, qs_mo_types.F: revert back
	  patch (Florian): does not even compile!

2010-02-10 16:49  fschiff

	* [r9516] cp_fm_types.F, qs_loc_utils.F, qs_mo_types.F: faster
	  writing of restart WFN (least invasiv version)

2010-02-10 12:01  mguidon

	* [r9515] admm_methods.F, admm_types.F, cp_control_utils.F,
	  cp_fm_cholesky.F, dkh_main.F, qs_ks_methods.F: Implements more
	  ADMM energies

2010-02-10 04:17  vondele

	* [r9513] cp2k_info.F: Automatic minor version update to 2.1.157

2010-02-09 16:30  vweber

	* [r9511] admm_methods.F, core_ae.F, core_ppl.F, core_ppnl.F,
	  cp_dbcsr_operations.F, cp_ddapc.F, dbcsr_methods.F,
	  dbcsr_operations.F, dft_plus_u.F, dkh_main.F, ep_methods.F,
	  kg_gpw_fm_mol_utils.F, preconditioner.F, qmmm_se_energy.F,
	  qs_collocate_density.F, qs_core_hamiltonian.F, qs_dftb_coulomb.F,
	  qs_dftb_matrices.F, qs_force.F, qs_gspace_mixing.F,
	  qs_initial_guess.F, qs_integrate_potential.F,
	  qs_kpp1_env_methods.F, qs_ks_apply_restraints.F, qs_ks_methods.F,
	  qs_linres_current.F, qs_linres_current_utils.F,
	  qs_linres_issc_utils.F, qs_linres_methods.F, qs_linres_op.F,
	  qs_loc_utils.F, qs_mo_methods.F, qs_mo_types.F, qs_moments.F,
	  qs_ot.F, qs_ot_eigensolver.F, qs_ot_minimizer.F, qs_ot_scf.F,
	  qs_ot_types.F, qs_p_env_methods.F, qs_rho_methods.F, qs_scf.F,
	  qs_scf_diagonalization.F, qs_scf_methods.F,
	  qs_tddfpt_eigensolver.F, qs_wf_history_methods.F,
	  rt_propagation_methods.F, scp_environment.F,
	  scp_hartree_1center.F, se_core_matrix.F, se_fock_matrix.F,
	  se_fock_matrix_coulomb.F, se_fock_matrix_dbg.F, stm_images.F,
	  xas_methods.F, xas_tp_scf.F, xc_pot_saop.F: added interface
	  cp2k/libdbcsr with timing, get rid of the corresponding timings
	  in libdbcsr

2010-02-09 16:03  urban

	* [r9510] dbcsr_tests.F: Avoids testing processor subsets.

2010-02-09 15:41  urban

	* [r9509] OBJECTDEFS, dbcsr_tests.F: Adds libtest for DBCSR testing
	  and benchmarking.
	  * Includes forgetten OBJECTDEFS and fix for g95 leaky exports.

2010-02-09 15:39  urban

	* [r9508] dbcsr_methods.F, dbcsr_tests.F, input_cp2k.F,
	  library_tests.F: Adds libtest for DBCSR testing and benchmarking.

2010-02-09 11:43  jgh

	* [r9506] atom_electronic_structure.F, atom_energy.F, atom_fit.F,
	  atom_operators.F, atom_output.F, atom_types.F, atom_utils.F,
	  atom_xc.F: atomic code: unrestricted KS und HF methods
	  atomic code: pseudopotential optimization with LSD reference
	  states

2010-02-09 04:17  vondele

	* [r9505] cp2k_info.F: Automatic minor version update to 2.1.156

2010-02-08 08:30  urban

	* [r9504] cp_dbcsr_operations.F, dbcsr_methods.F,
	  dbcsr_operations.F, dbcsr_util.F,
	  dbcsr_util__nametype1__.template, dbcsr_util_c_.F,
	  dbcsr_util_d_.F, dbcsr_util_s_.F, dbcsr_util_z_.F, dkh_main.F,
	  kg_gpw_collocate_den.F, lib/array_types.F, lib/dbcsr_types.F,
	  qs_dftb_matrices.F: * Uses process row and process column
	  communicators in matrix multiply.
	  Also used by new hybrid_alltoall, used to transfer data mostly
	  row-wise
	  and column-wise. Helps for single-interface switched networks.
	  * Reuses dbcsr_mp_env in some FM<->DBCSR conversions

2010-02-08 04:17  vondele

	* [r9503] cp2k_info.F: Automatic minor version update to 2.1.155

2010-02-07 04:17  vondele

	* [r9502] cp2k_info.F: Automatic minor version update to 2.1.154

2010-02-06 20:42  urban

	* [r9501] dbcsr_util__nametype1__.template, dbcsr_util_c_.F,
	  dbcsr_util_d_.F, dbcsr_util_s_.F, dbcsr_util_z_.F: Bugfix: use of
	  uninitialized variable.

2010-02-06 12:14  vondele

	* [r9500] cp2k.F, hfx_energy_potential.F: example code for using
	  craypat sampling on specific routines

2010-02-06 04:17  vondele

	* [r9499] cp2k_info.F: Automatic minor version update to 2.1.153

2010-02-05 15:43  mguidon

	* [r9498] admm_methods.F, admm_types.F, cp_control_types.F,
	  cp_control_utils.F, input_constants.F, input_cp2k_dft.F,
	  qs_initial_guess.F, qs_ks_methods.F, qs_scf_post_gpw.F:
	  Implements some more algorithms, includes a correction to the
	  Kohn-Sham
	  matrix eigenvalues

2010-02-05 10:32  vweber

	* [r9497] cp_dbcsr_cholesky.F, cp_dbcsr_operations.F: rm useless
	  copy fm/dbcsr and added extra timer

2010-02-05 04:17  vondele

	* [r9496] cp2k_info.F: Automatic minor version update to 2.1.152

2010-02-04 17:52  mguidon

	* [r9491] OBJECTDEFS, admm_methods.F, admm_types.F,
	  basis_set_types.F, cp_control_types.F, cp_control_utils.F,
	  hfx_types.F, input_constants.F, input_cp2k_dft.F,
	  input_cp2k_subsys.F, qs_energy.F, qs_environment.F,
	  qs_environment_methods.F, qs_environment_types.F, qs_force.F,
	  qs_force_types.F, qs_ks_methods.F, qs_neighbor_lists.F, qs_scf.F,
	  wfn_fitting_methods.F, wfn_fitting_types.F: Changes wavefunction
	  fitting into auxiliary density matrix method (ADMM).
	  Adds some keyword for algorithms/methods that still need to be
	  implemented.
	  Adds one method for calculating the Kohn-Sham matrix

2010-02-04 16:18  marcella

	* [r9490] colvar_methods.F, input_cp2k_dft.F, qs_loc_control.F,
	  qs_loc_methods.F, qs_loc_types.F, qs_loc_utils.F,
	  qs_scf_post_gpw.F: restart file for localization

2010-02-04 12:27  krack

	* [r9488] qs_scf_post_gpw.F: Adjust format for larger numbers

2010-02-04 04:17  vondele

	* [r9487] cp2k_info.F: Automatic minor version update to 2.1.151

2010-02-03 21:28  vondele

	* [r9486] qs_localization_methods.F: some more istat checking and a
	  small speedup

2010-02-03 21:18  tlaino

	* [r9485] hfx_ri_methods.F, rt_propagation_methods.F: prettify

2010-02-03 19:59  vondele

	* [r9484] qs_loc_control.F: fix buglet in output

2010-02-03 14:30  urban

	* [r9482] dbcsr_util.F: Bugfix: local index was incorrectly created
	  from "dense" matrix.

2010-02-03 12:47  urban

	* [r9481] dbcsr_util.F: Removes spurious warnings when ghost atoms
	  are used.

2010-02-03 11:42  vweber

	* [r9480] cp_dbcsr_diag.F, dbcsr_util.F, preconditioner.F,
	  preconditioner_types.F, qs_environment_types.F,
	  qs_initial_guess.F, qs_ks_methods.F, qs_mo_methods.F,
	  qs_mo_types.F, qs_ot.F, qs_ot_eigensolver.F, qs_ot_minimizer.F,
	  qs_ot_scf.F, qs_ot_types.F, qs_pdos.F, qs_scf.F,
	  qs_scf_diagonalization.F, qs_scf_post_gpw.F, qs_scf_post_se.F,
	  rt_propagation_methods.F, xas_tp_scf.F: fm->dbcsr (1st step),
	  reset few regs.

2010-02-03 10:29  jgh

	* [r9479] atom_fit.F, atom_operators.F: Bug fixes for
	  pseudopotential optimization

2010-02-03 10:28  jgh

	* [r9478] hfx_ri_methods.F, qs_geminals.F, ri_environment_types.F:
	  Hybrid functionals using Geminals

2010-02-03 09:28  fschiff

	* [r9477] rt_propagation_methods.F: removed debug write

2010-02-03 09:18  vondele

	* [r9476] cp_control_types.F: check status before deallocate

2010-02-03 08:25  vondele

	* [r9475] cp_control_utils.F, qs_loc_control.F, qs_loc_methods.F,
	  qs_localization_methods.F, rt_propagation_methods.F:
	  jacobi_rot_para: significantly improve scalability, fix some bugs
	  for large numbers of mpi tasks.

2010-02-03 04:17  vondele

	* [r9474] cp2k_info.F: Automatic minor version update to 2.1.150

2010-02-02 12:58  fschiff

	* [r9472] cp_control_types.F, cp_control_utils.F, input_cp2k_dft.F,
	  rt_propagation_methods.F: changed defaults, possibility to avoid
	  self consistency check in the first n steps

2010-02-02 04:17  vondele

	* [r9471] cp2k_info.F: Automatic minor version update to 2.1.149

2010-02-01 04:17  vondele

	* [r9470] cp2k_info.F: Automatic minor version update to 2.1.148

2010-01-31 04:17  vondele

	* [r9469] cp2k_info.F: Automatic minor version update to 2.1.147

2010-01-30 07:55  vondele

	* [r9468] cp2k.F: check regtester

2010-01-30 04:17  vondele

	* [r9467] cp2k_info.F: Automatic minor version update to 2.1.146

2010-01-29 14:10  mguidon

	* [r9466] wfn_fitting_methods.F: dummy commit to keep the regtester
	  busy

2010-01-29 12:50  mguidon

	* [r9465] qs_environment_methods.F, qs_ks_methods.F, qs_scf.F,
	  wfn_fitting_methods.F: Some bug fixes and cosmetics:
	  - wrong scalapack block size
	  - B3LYP adds now the correct correction functionals for
	  wfn_fitting
	  - exchange-correlation energy in output contains now the
	  correction term

2010-01-29 10:16  vweber

	* [r9464] dbcsr_types.F: ... need to rm that file.

2010-01-29 09:56  vweber

	* [r9463] OBJECTDEFS, dbcsr_methods.F, dbcsr_operations.F,
	  dbcsr_util.F, lib/OBJECTDEFS, lib/dbcsr_c_mpi_calls.F,
	  lib/dbcsr_kinds.F, lib/dbcsr_machine.F,
	  lib/dbcsr_message_passing.F,
	  lib/dbcsr_message_passing__nametype1_.instantiation,
	  lib/dbcsr_message_passing__nametype1_.template,
	  lib/dbcsr_message_passing_c.F, lib/dbcsr_message_passing_d.F,
	  lib/dbcsr_message_passing_i.F, lib/dbcsr_message_passing_l.F,
	  lib/dbcsr_message_passing_r.F, lib/dbcsr_message_passing_z.F,
	  lib/dbcsr_types.F: added a mpi interface to libdbcsr (2nd step)

2010-01-29 04:17  vondele

	* [r9462] cp2k_info.F: Automatic minor version update to 2.1.145

2010-01-28 19:20  tlaino

	* [r9461] qs_scf_post_gpw.F: bug fix (Toon)

2010-01-28 12:09  urban

	* [r9460] cp_dbcsr_operations.F, dbcsr_methods.F,
	  dbcsr_operations.F, dbcsr_operations__nametype1__.template,
	  dbcsr_operations_c_.F, dbcsr_operations_d_.F,
	  dbcsr_operations_s_.F, dbcsr_operations_z_.F, dbcsr_types.F,
	  dbcsr_util.F: * Enables local conversion to dense matrices
	  (bigger block sizes) for
	  multiplication.
	  * Pre-sizes destination matrix in dbcsr_add.

2010-01-28 04:17  vondele

	* [r9459] cp2k_info.F: Automatic minor version update to 2.1.144

2010-01-27 10:26  vweber

	* [r9457] OBJECTDEFS, array_types.F,
	  btree__nametype1__k__nametype2__v.instantiation,
	  btree__nametype1__k__nametype2__v.template, btree_i8_k_cp2d_v.F,
	  btree_i8_k_dp2d_v.F, btree_i8_k_i4_v.F, btree_i8_k_sp2d_v.F,
	  btree_i8_k_zp2d_v.F, dbcsr_kinds.F, dbcsr_util.F, lib/OBJECTDEFS,
	  lib/array_types.F,
	  lib/btree__nametype1__k__nametype2__v.instantiation,
	  lib/btree__nametype1__k__nametype2__v.template,
	  lib/btree_i8_k_cp2d_v.F, lib/btree_i8_k_dp2d_v.F,
	  lib/btree_i8_k_i4_v.F, lib/btree_i8_k_sp2d_v.F,
	  lib/btree_i8_k_zp2d_v.F, lib/dbcsr_kinds.F: created a library for
	  the dbcsr modules (1st step)

2010-01-27 08:59  vweber

	* [r9456] cp_dbcsr_operations.F, dbcsr_util.F, dkh_main.F,
	  qs_core_hamiltonian.F, qs_dftb_matrices.F, qs_linres_current.F,
	  qs_linres_current_utils.F, qs_linres_issc_utils.F,
	  qs_linres_op.F, qs_overlap.F, rt_propagation_utils.F,
	  scp_environment.F, xas_methods.F: removed unused dbcsr
	  procedures.

2010-01-27 04:17  vondele

	* [r9455] cp2k_info.F: Automatic minor version update to 2.1.143

2010-01-26 15:24  vweber

	* [r9454] cp_dbcsr_operations.F, dbcsr_methods.F,
	  dbcsr_operations.F, dbcsr_types.F, dbcsr_util.F, ep_methods.F,
	  kg_diis_methods.F, kg_environment_methods.F, kg_force.F,
	  kg_gpw_collocate_den.F, kg_gpw_correction.F,
	  kg_gpw_fm_mol_methods.F, kg_gpw_fm_mol_utils.F,
	  kg_gpw_wf_history.F, kg_scf.F, kg_scf_post.F,
	  qs_core_hamiltonian.F, qs_dftb_matrices.F,
	  qs_environment_methods.F, qs_gspace_mixing.F,
	  qs_linres_current.F, qs_linres_current_utils.F,
	  qs_linres_issc_utils.F, qs_linres_op.F, qs_matrix_pools.F,
	  qs_overlap.F, qs_rho_methods.F, qs_scf.F,
	  qs_scf_diagonalization.F, qs_wf_history_methods.F,
	  scp_environment.F, xas_methods.F: removed distribution_2d from
	  dbcsr_type.

2010-01-26 15:17  vondele

	* [r9453] message_passing.F: fix a use of undefined variables

2010-01-26 11:22  urban

	* [r9452] dbcsr_util.F: More correct.

2010-01-26 09:59  marcella

	* [r9450] colvar_methods.F: doxygen info

2010-01-26 09:22  urban

	* [r9449] dbcsr_util.F: Fix out-of-bounds write access during
	  creation of BLACS-based distribution.

2010-01-26 08:25  tlaino

	* [r9448] colvar_methods.F: added missing doxygen info with fakes
	  templates: to be fixed.
	  clean debug comments: debug instructions should be contained
	  between if (debug_this_module) ... endif.
	  Since they are comments they are just to be considered as trash.

2010-01-26 04:17  vondele

	* [r9447] cp2k_info.F: Automatic minor version update to 2.1.142

2010-01-25 17:27  marcella

	* [r9446] colvar_methods.F, colvar_types.F, input_cp2k_colvar.F:
	  reaction path colvar using positions of selected atoms as
	  parameters

2010-01-25 14:56  vweber

	* [r9444] OBJECTDEFS, dbcsr_kinds.F, dbcsr_methods.F,
	  dbcsr_operations.F, dbcsr_operations__nametype1__.template,
	  dbcsr_operations_c_.F, dbcsr_operations_d_.F,
	  dbcsr_operations_s_.F, dbcsr_operations_z_.F, dbcsr_types.F,
	  dbcsr_util.F: added a kind module for dbcsr and got rid of
	  stop_program in dbcsr*F

2010-01-25 09:20  vondele

	* [r9443] molecular_states.F: fix a line too long for the title
	  format

2010-01-25 04:17  vondele

	* [r9442] cp2k_info.F: Automatic minor version update to 2.1.141

2010-01-24 04:17  vondele

	* [r9441] cp2k_info.F: Automatic minor version update to 2.1.140

2010-01-23 04:17  vondele

	* [r9440] cp2k_info.F: Automatic minor version update to 2.1.139

2010-01-22 16:26  vweber

	* [r9439] dbcsr_operations__nametype1__.instantiation,
	  dbcsr_operations__nametype1__.template, dbcsr_operations_c_.F,
	  dbcsr_operations_s_.F, dbcsr_operations_z_.F: bug fix (*gemm)

2010-01-22 09:00  vweber

	* [r9438] cp_dbcsr_operations.F, dbcsr_methods.F,
	  dbcsr_operations.F, dbcsr_operations__nametype1__.template,
	  dbcsr_operations_c_.F, dbcsr_operations_d_.F,
	  dbcsr_operations_s_.F, dbcsr_operations_z_.F, dbcsr_util.F,
	  qs_kpp1_env_methods.F, qs_scf.F, scf_control_types.F: fix few
	  bugs. changed interface for few procedures (improved mixed
	  precision capabilities).

2010-01-22 04:17  vondele

	* [r9437] cp2k_info.F: Automatic minor version update to 2.1.138

2010-01-21 16:27  fschiff

	* [r9435] efield_utils.F: bug fix for multiple envelops (Hanning
	  Chen)

2010-01-21 12:57  tlaino

	* [r9434] molecular_states.F, qs_loc_molecules.F,
	  qs_scf_post_gpw.F: keeping argument character length *

2010-01-21 12:23  fschiff

	* [r9433] qs_scf_post_gpw.F: bug fix memory leak

2010-01-21 10:08  fschiff

	* [r9430] molecular_states.F, qs_loc_molecules.F,
	  qs_scf_post_gpw.F, qs_scf_post_se.F: wfn_mix with localized lumos
	  and molecular states

2010-01-21 06:27  tlaino

	* [r9429] input_cp2k_colvar.F, qs_scf_post_gpw.F: prettify

2010-01-21 04:17  vondele

	* [r9428] cp2k_info.F: Automatic minor version update to 2.1.137

2010-01-20 13:27  marcella

	* [r9427] input_cp2k_colvar.F: bug fix

2010-01-20 13:19  urban

	* [r9426] cp_dbcsr_operations.F, dbcsr_methods.F,
	  dbcsr_operations.F, dbcsr_operations__nametype1__.template,
	  dbcsr_operations_c_.F, dbcsr_operations_d_.F,
	  dbcsr_operations_s_.F, dbcsr_operations_z_.F, dbcsr_types.F,
	  dbcsr_util.F: Speed improvements:
	  * Option to retain redistributed matrix generated for a multiply
	  (useful
	  for static matrices that are reused in several multiplications,
	  but on
	  account of approx. doubling the storage size for that matrix).
	  * For efficiency, the routine to issue DGEMMs in the local part
	  of the
	  matrix multiply is now a template, generated for each data type,
	  and a
	  few other tweaks.

2010-01-20 13:13  marcella

	* [r9424] colvar_methods.F, colvar_types.F, input_cp2k_colvar.F:
	  new colvar: distance from the reaction path

2010-01-20 12:20  fschiff

	* [r9423] qs_loc_control.F, qs_scf_post_gpw.F: bug fix (KEYWORD
	  NAME and printing of lumos)

2010-01-20 04:17  vondele

	* [r9422] cp2k_info.F: Automatic minor version update to 2.1.136

2010-01-19 20:59  tlaino

	* [r9421] metadynamics.F: bug fix

2010-01-19 15:34  fschiff

	* [r9420] qs_scf_post_gpw.F: removed debug write

2010-01-19 09:20  tlaino

	* [r9419] input_cp2k_free_energy.F, metadynamics.F: allowing the
	  possibility to combine hills from one-dimensional mtd or to do
	  bias-exchange mtd (Toon). Reset few..

2010-01-19 09:18  tlaino

	* [r9418] qs_loc_control.F, qs_scf_post_gpw.F: prettify

2010-01-19 09:05  fschiff

	* [r9416] input_constants.F, input_cp2k_dft.F, qs_loc_control.F,
	  qs_loc_methods.F, qs_loc_utils.F, qs_scf_post_gpw.F:
	  restructuring of qs_scf_post_gpw.F, added localization for
	  unoccupied states,
	  tiny fix for occupied states, only important if smearing is
	  active or localization
	  for a energy range is requested

2010-01-19 08:49  tlaino

	* [r9415] force_env_types.F, metadynamics.F, metadynamics_types.F,
	  metadynamics_utils.F: adding wall energy to the total energy
	  (Toon)

2010-01-19 06:45  tlaino

	* [r9414] input_cp2k_free_energy.F, metadynamics.F: when NT is
	  negative don't add hills anymore (allows fixed bias potential)
	  (Toon)

2010-01-19 04:17  vondele

	* [r9413] cp2k_info.F: Automatic minor version update to 2.1.135

2010-01-19 00:55  tlaino

	* [r9412] force_env_types.F, metadynamics.F, metadynamics_types.F:
	  cv_energu => epot_s (Toon)

2010-01-19 00:54  tlaino

	* [r9411] input_cp2k_free_energy.F: improve doc (Too)

2010-01-19 00:29  tlaino

	* [r9410] force_field_types.F, force_fields_all.F,
	  force_fields_input.F, force_fields_util.F, input_cp2k_mm.F: added
	  an ignore missing critical parameters for FIST (Toon)+regtest

2010-01-18 15:52  tlaino

	* [r9409] force_env_types.F, metadynamics.F, metadynamics_types.F:
	  computing the hills_env energy and adding to the total energy.
	  Removing unused
	  columns in COLVAR file for non-lagrangian MTD. Added at the end
	  of the line the
	  hills energy (Toon). Resetting all MTD regtests.

2010-01-18 15:26  tlaino

	* [r9408] input_cp2k_check.F, input_cp2k_free_energy.F,
	  input_cp2k_restarts.F, metadynamics_utils.F: changing
	  SPAWNED_HILLS_AMPL into SPAWNED_HILLS_SCALE (Toon)

2010-01-18 04:17  vondele

	* [r9407] cp2k_info.F: Automatic minor version update to 2.1.134

2010-01-17 04:17  vondele

	* [r9406] cp2k_info.F: Automatic minor version update to 2.1.133

2010-01-16 04:17  vondele

	* [r9405] cp2k_info.F: Automatic minor version update to 2.1.132

2010-01-15 04:17  vondele

	* [r9403] cp2k_info.F: Automatic minor version update to 2.1.131

2010-01-14 04:17  vondele

	* [r9402] cp2k_info.F: Automatic minor version update to 2.1.130

2010-01-13 17:28  mguidon

	* [r9401] qs_rho_methods.F, qs_scf.F, wfn_fitting_methods.F: Fixes
	  a bug in force calculation for wavefunction fitting. Previously
	  went
	  wrong if the sparsity pattern of all involved overlap matrices
	  was not
	  identical (i.e. 100 %).

2010-01-13 04:17  vondele

	* [r9400] cp2k_info.F: Automatic minor version update to 2.1.129

2010-01-12 04:17  vondele

	* [r9399] cp2k_info.F: Automatic minor version update to 2.1.128

2010-01-11 14:45  mguidon

	* [r9397] kg_environment_methods.F, qs_environment_methods.F,
	  qs_linres_current.F, task_list_methods.F: Fixes an issue with the
	  task list optimization. The default behaviour of
	  generate_qs_task_list optimizes the rank order and overwrites the
	  rs descriptor.
	  This leads to problems, if the routine is called several times
	  with different
	  tasks lists as it is done in wave-function fitting.

2010-01-11 14:11  jgh

	* [r9396] atom_fit.F, atom_utils.F: Pseudopotential optimization,
	  small improvements

2010-01-11 04:17  vondele

	* [r9395] cp2k_info.F: Automatic minor version update to 2.1.127

2010-01-10 04:17  vondele

	* [r9394] cp2k_info.F: Automatic minor version update to 2.1.126

2010-01-09 04:17  vondele

	* [r9393] cp2k_info.F: Automatic minor version update to 2.1.125

2010-01-08 15:10  urban

	* [r9392] cp_dbcsr_operations.F, dbcsr_methods.F,
	  dbcsr_operations.F, dbcsr_util.F,
	  dbcsr_util__nametype1__.template, dbcsr_util_c_.F,
	  dbcsr_util_d_.F, dbcsr_util_s_.F, dbcsr_util_z_.F: More support
	  for more data types.

2010-01-08 04:17  vondele

	* [r9391] cp2k_info.F: Automatic minor version update to 2.1.124

2010-01-07 18:09  tlaino

	* [r9390] input_constants.F, input_cp2k_mm.F, mol_force.F: FUES
	  potential (Toon)

2010-01-07 12:42  urban

	* [r9389] dbcsr_operations.F, dbcsr_util.F,
	  dbcsr_util__nametype1__.template, dbcsr_util_c_.F,
	  dbcsr_util_d_.F, dbcsr_util_s_.F, dbcsr_util_z_.F: Submatrix
	  copy.

2010-01-07 04:17  vondele

	* [r9388] cp2k_info.F: Automatic minor version update to 2.1.123

2010-01-06 04:17  vondele

	* [r9387] cp2k_info.F: Automatic minor version update to 2.1.122

2010-01-05 15:49  vweber

	* [r9386] cp_dbcsr_diag.F, dbcsr_operations.F, dbcsr_util.F:
	  extended some procedure to complex and fix few bugs.

2010-01-05 09:58  vondele

	* [r9385] dbcsr_operations.F: dbcsr_nn_mult_lin: remove
	  timeset/timestop from an often called routine

2010-01-05 04:17  vondele

	* [r9382] cp2k_info.F: Automatic minor version update to 2.1.121

2010-01-04 19:27  tlaino

	* [r9381] atom_fit.F, atom_utils.F, topology_cif.F: prettify

2010-01-04 17:48  jgh

	* [r9380] atom_fit.F, atom_types.F, atom_utils.F,
	  input_cp2k_atom.F: Add new control options for pseudopotential
	  optimizer

2010-01-04 17:46  jgh

	* [r9379] atom_energy.F, atom_kind_orbitals.F, qs_initial_guess.F:
	  New option for atom calculation (confinement control)

2010-01-04 17:45  jgh

	* [r9378] topology_cif.F: Add some more flexibility to CIF file
	  reader

2010-01-04 14:59  vweber

	* [r9377] dbcsr_operations__nametype1__.template,
	  dbcsr_operations_c_.F, dbcsr_operations_d_.F,
	  dbcsr_operations_s_.F, dbcsr_operations_z_.F: bug fix

2010-01-04 12:16  vweber

	* [r9376] cp_dbcsr_cholesky.F, cp_dbcsr_diag.F,
	  cp_dbcsr_operations.F, dbcsr_methods.F, dbcsr_operations.F,
	  dbcsr_operations__nametype1__.template, dbcsr_operations_c_.F,
	  dbcsr_operations_d_.F, dbcsr_operations_s_.F,
	  dbcsr_operations_z_.F, dbcsr_util.F: fix bugs with complex data
	  type and added new routines

2010-01-04 11:17  marcella

	* [r9375] colvar_methods.F: clean dbg line

2010-01-04 09:47  tlaino

	* [r9374] atom_kind_orbitals.F, cuda_cublas.F,
	  distribution_optimize.F, k290.F, semi_empirical_int_gks.F,
	  xc_xbr_pbe_lda_hole_t_c_lr.F, xc_xpbe_hole_t_c_lr.F: more updates

2010-01-04 04:17  vondele

	* [r9373] cp2k_info.F: Automatic minor version update to 2.1.120

2010-01-03 23:41  tlaino

	* [r9372] _el_typename__list_types.template, ai_angmom.F,
	  ai_coulomb.F, ai_coulomb_test.F, ai_derivatives.F,
	  ai_elec_field.F, ai_eri_debug.F, ai_fermi_contact.F,
	  ai_geminals.F, ai_geminals_debug.F, ai_geminals_utils.F,
	  ai_kinetic.F, ai_moments.F, ai_onecenter.F, ai_os_rr.F,
	  ai_overlap_new.F, ai_overlap_ppl.F, ai_spin_orbit.F, ai_verfc.F,
	  array_types.F, atom.F, atom_basis.F, atom_electronic_structure.F,
	  atom_energy.F, atom_fit.F, atom_operators.F, atom_optimization.F,
	  atom_output.F, atom_pseudo.F, atom_types.F, atom_utils.F,
	  atom_xc.F, atomic_charges.F, atomic_kind_list_types.F,
	  atomic_kind_types.F, atoms_input.F, averages_types.F,
	  barostat_types.F, barostat_utils.F, basis_set_types.F,
	  bessel_lib.F, beta_gamma_psi.F, bfgs_optimizer.F, bibliography.F,
	  block_p_types.F, bsse.F,
	  btree__nametype1__k__nametype2__v.template, btree_i8_k_cp2d_v.F,
	  btree_i8_k_dp2d_v.F, btree_i8_k_i4_v.F, btree_i8_k_sp2d_v.F,
	  btree_i8_k_zp2d_v.F, c_mpi_calls.F, cell_opt.F, cell_opt_types.F,
	  cell_opt_utils.F, cell_types.F, cg_optimizer.F, cg_test.F,
	  cg_utils.F, colvar_methods.F, colvar_types.F, colvar_utils.F,
	  constraint.F, constraint_3x3.F, constraint_4x6.F,
	  constraint_clv.F, constraint_fxd.F, constraint_util.F,
	  constraint_vsite.F, core_ae.F, core_ppl.F, core_ppnl.F, cp2k.F,
	  cp2k_debug.F, cp2k_info.F, cp2k_runs.F, cp2k_shell.F,
	  cp__el_name__pool_types.template,
	  cp_array__nametype1__utils.template, cp_array_i_utils.F,
	  cp_array_logical_utils.F, cp_array_r_utils.F, cp_array_utils.F,
	  cp_blacs_calls.F, cp_blacs_env.F, cp_cfm_basic_linalg.F,
	  cp_cfm_diag.F, cp_cfm_types.F, cp_control_types.F,
	  cp_control_utils.F, cp_dbcsr_cholesky.F, cp_dbcsr_diag.F,
	  cp_dbcsr_operations.F, cp_dbcsr_output.F, cp_ddapc.F,
	  cp_ddapc_forces.F, cp_ddapc_methods.F, cp_ddapc_types.F,
	  cp_ddapc_util.F, cp_error_handling.F, cp_files.F,
	  cp_fm_basic_linalg.F, cp_fm_cholesky.F, cp_fm_diag.F,
	  cp_fm_pool_types.F, cp_fm_struct.F, cp_fm_types.F, cp_fm_vect.F,
	  cp_iter_types.F, cp_lbfgs_geo.F,
	  cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F, cp_linked_list_3d_r.F,
	  cp_linked_list__nametype1_.template, cp_linked_list_char.F,
	  cp_linked_list_fm.F, cp_linked_list_int.F,
	  cp_linked_list_logical.F, cp_linked_list_pw.F,
	  cp_linked_list_real.F, cp_linked_list_rs.F, cp_linked_list_sm.F,
	  cp_linked_list_val.F, cp_linked_list_xc_deriv.F,
	  cp_log_handling.F, cp_matrix_utils.F, cp_output_handling.F,
	  cp_para_env.F, cp_para_types.F, cp_parser_buffer_types.F,
	  cp_parser_ilist_methods.F, cp_parser_ilist_types.F,
	  cp_parser_inpp_methods.F, cp_parser_inpp_types.F,
	  cp_parser_methods.F, cp_parser_status_types.F, cp_parser_types.F,
	  cp_result_methods.F, cp_result_types.F, cp_sm_fm_interactions.F,
	  cp_sm_pool_types.F, cp_sm_struct.F, cp_subsys_methods.F,
	  cp_subsys_types.F, cp_symmetry.F, cp_units.F, cpot_types.F,
	  csvr_system_dynamics.F, csvr_system_init.F,
	  csvr_system_mapping.F, csvr_system_types.F, csvr_system_utils.F,
	  cube_utils.F, cuda_memory.F, d3_poly.F, dbcsr_methods.F,
	  dbcsr_operations.F, dbcsr_types.F, dbcsr_util.F, dft_plus_u.F,
	  dg_rho0_types.F, dg_types.F, dgs.F, dimer_methods.F,
	  dimer_types.F, dimer_utils.F, distribution_1d_types.F,
	  distribution_2d_types.F, distribution_methods.F, dkh_main.F,
	  dynamical_coeff_methods.F, dynamical_coeff_types.F,
	  efield_utils.F, eigenvalueproblems.F, eip_environment.F,
	  eip_environment_types.F, eip_main.F, eip_silicon.F,
	  environment.F, ep_methods.F, ep_qs_methods.F, ep_qs_types.F,
	  ep_types.F, erf_fn.F, et_coupling.F, et_coupling_types.F,
	  ewald_environment_types.F, ewald_pw_methods.F, ewald_pw_types.F,
	  ewald_spline_util.F, ewalds.F, ewalds_multipole.F,
	  ewalds_multipole_debug.F, ewalds_multipole_debug.h,
	  extended_system_dynamics.F, extended_system_init.F,
	  extended_system_mapping.F, extended_system_types.F,
	  external_potential_methods.F, external_potential_types.F,
	  f77_blas.F, f77_int_low.F, f77_interface.F, farming_methods.F,
	  farming_types.F, fermi_utils.F, fft_tools.F, fist_energy_types.F,
	  fist_environment.F, fist_environment_types.F, fist_force.F,
	  fist_intra_force.F, fist_main.F, fist_neighbor_list_control.F,
	  fist_neighbor_list_types.F, fist_neighbor_lists.F,
	  fist_nonbond_env_types.F, fist_nonbond_force.F, fist_pol_scf.F,
	  force_env_methods.F, force_env_types.F, force_field_types.F,
	  force_fields.F, force_fields_all.F, force_fields_ext.F,
	  force_fields_input.F, force_fields_util.F, fp_methods.F,
	  fp_types.F, free_energy_methods.F, free_energy_types.F, gamma.F,
	  gauss_colloc.F, gaussian_gridlevels.F, geo_opt.F,
	  gle_system_dynamics.F, gle_system_types.F, global_types.F,
	  gopt_f77_methods.F, gopt_f77_methods.h, gopt_f_methods.F,
	  gopt_f_types.F, gopt_param_types.F, graphcon.F,
	  harris_energy_types.F, harris_env_types.F, harris_force.F,
	  harris_force_types.F, harris_functional.F,
	  hartree_local_methods.F, hartree_local_types.F, header.F,
	  helium_common.F, helium_interactions.F, helium_io.F,
	  helium_methods.F, helium_sampling.F, helium_types.F,
	  hfx_communication.F, hfx_compression_core_methods.F,
	  hfx_compression_methods.F, hfx_contract_block.F,
	  hfx_contraction_methods.F, hfx_derivatives.F,
	  hfx_energy_potential.F, hfx_helpers.F, hfx_libint_interface.F,
	  hfx_libint_wrapper.F, hfx_libint_wrapper_types.F,
	  hfx_load_balance_methods.F, hfx_pair_list_methods.F,
	  hfx_ri_gemopt.F, hfx_ri_methods.F, hfx_screening_methods.F,
	  hfx_types.F, input_constants.F, input_cp2k.F, input_cp2k_atom.F,
	  input_cp2k_barostats.F, input_cp2k_check.F, input_cp2k_colvar.F,
	  input_cp2k_constraints.F, input_cp2k_dft.F,
	  input_cp2k_distribution.F, input_cp2k_eip.F,
	  input_cp2k_force_eval.F, input_cp2k_free_energy.F,
	  input_cp2k_hfx.F, input_cp2k_mixed.F, input_cp2k_mm.F,
	  input_cp2k_motion.F, input_cp2k_poisson.F, input_cp2k_qmmm.F,
	  input_cp2k_resp.F, input_cp2k_restarts.F, input_cp2k_rsgrid.F,
	  input_cp2k_subsys.F, input_cp2k_thermostats.F, input_cp2k_vib.F,
	  input_cp2k_xc.F, input_enumeration_types.F,
	  input_keyword_types.F, input_parsing.F, input_section_types.F,
	  input_val_types.F, integrator.F, integrator_utils.F, kahan_sum.F,
	  kg_core.F, kg_density.F, kg_diis_methods.F, kg_diis_types.F,
	  kg_energy.F, kg_energy_types.F, kg_energy_utils.F,
	  kg_environment.F, kg_environment_methods.F,
	  kg_environment_types.F, kg_force.F, kg_force_types.F,
	  kg_gpw_collocate_den.F, kg_gpw_correction.F,
	  kg_gpw_fm_mol_methods.F, kg_gpw_fm_mol_types.F,
	  kg_gpw_fm_mol_utils.F, kg_gpw_pw_env_methods.F,
	  kg_gpw_pw_env_types.F, kg_gpw_wf_history.F, kg_intra.F, kg_kxc.F,
	  kg_main.F, kg_neighbor_lists.F, kg_ppl.F, kg_rho_methods.F,
	  kg_rho_types.F, kg_rspw_methods.F, kg_rspw_types.F, kg_scf.F,
	  kg_scf_post.F, kg_scf_types.F, kinds.F, lapack.F, lazy.F,
	  lebedev.F, lib/fftessl_lib.F, lib/fftsg_lib.F, lib/fftw2_lib.F,
	  lib/mltfftsg.F, library_tests.F, linear_systems.F, lowdin.F,
	  machine.F, machine_absoft.F, machine_aix.F, machine_dec.F,
	  machine_g95.F, machine_gfortran.F, machine_intel.F,
	  machine_irix.F, machine_nag.F, machine_pgi.F, machine_sun.F,
	  machine_sx.F, machine_t3e.F, machine_xt3.F, machine_xt5.F,
	  manybody_eam.F, manybody_potential.F, manybody_tersoff.F,
	  mathconstants.F, mathlib.F, mc_control.F, mc_coordinates.F,
	  mc_ensembles.F, mc_environment_types.F, mc_ge_moves.F, mc_misc.F,
	  mc_move_control.F, mc_moves.F, mc_run.F, mc_types.F,
	  md_conserved_quantities.F, md_ener_types.F, md_energies.F,
	  md_environment_types.F, md_run.F, md_util.F, md_vel_utils.F,
	  memory_utilities.F, message_passing.F, metadynamics.F,
	  metadynamics_types.F, metadynamics_utils.F, mixed_energy_types.F,
	  mixed_environment.F, mixed_environment_types.F, mixed_main.F,
	  mm_collocate_potential.F, mm_mapping_library.F, mod.header,
	  mode_selective.F, mol_force.F, mol_kind_new_list_types.F,
	  mol_new_list_types.F, molden_utils.F, molecular_states.F,
	  molecule_kind_types.F, molecule_types_new.F, molsym.F,
	  moments_utils.F, motion_utils.F, mt_util.F, mulliken.F,
	  multipole_types.F, neb_io.F, neb_md_utils.F, neb_methods.F,
	  neb_opt_utils.F, neb_types.F, neb_utils.F, orbital_pointers.F,
	  orbital_symbols.F, orbital_transformation_matrices.F,
	  pair_potential.F, pair_potential_types.F, pair_potential_util.F,
	  parallel_rng_types.F, particle_list_types.F, particle_types.F,
	  paw_proj_set_types.F, periodic_table.F, physcon.F, pint_io.F,
	  pint_methods.F, pint_normalmode.F, pint_public.F, pint_staging.F,
	  pint_transformations.F, pint_types.F, pme.F, pme_tools.F,
	  powell.F, preconditioner.F, preconditioner_types.F,
	  ps_wavelet_base.F, ps_wavelet_fft3d.F, ps_wavelet_kernel.F,
	  ps_wavelet_scaling_function.F, ps_wavelet_types.F,
	  ps_wavelet_util.F, pw_env_methods.F, pw_env_types.F,
	  pw_grid_info.F, pw_grid_types.F, pw_grids.F, pw_methods.F,
	  pw_methods_cuda.F, pw_poisson_methods.F, pw_poisson_types.F,
	  pw_pool_types.F, pw_spline_utils.F, pw_types.F, qmmm_elpot.F,
	  qmmm_ff_fist.F, qmmm_gaussian_data.F, qmmm_gaussian_init.F,
	  qmmm_gaussian_input.F, qmmm_gaussian_types.F, qmmm_gpw_energy.F,
	  qmmm_gpw_forces.F, qmmm_init.F, qmmm_links_methods.F,
	  qmmm_main.F, qmmm_per_elpot.F, qmmm_pw_grid.F, qmmm_se_energy.F,
	  qmmm_se_forces.F, qmmm_topology_util.F, qmmm_types.F,
	  qmmm_util.F, qs_all_potential.F, qs_charges_types.F,
	  qs_collocate_density.F, qs_conductivity.F, qs_core_energies.F,
	  qs_core_hamiltonian.F, qs_dftb_coulomb.F, qs_dftb_dispersion.F,
	  qs_dftb_matrices.F, qs_dftb_parameters.F, qs_dftb_types.F,
	  qs_dftb_utils.F, qs_diis.F, qs_diis_types.F,
	  qs_dispersion_pairpot.F, qs_dispersion_types.F, qs_elec_field.F,
	  qs_electric_field_gradient.F, qs_energy.F, qs_energy_types.F,
	  qs_environment.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_epr_hyp.F, qs_external_potential.F,
	  qs_fermi_contact.F, qs_force.F, qs_force_types.F,
	  qs_gapw_densities.F, qs_geminals.F, qs_grid_atom.F,
	  qs_gspace_mixing.F, qs_harmonics_atom.F, qs_initial_guess.F,
	  qs_integrate_potential.F, qs_interactions.F,
	  qs_kpp1_env_methods.F, qs_kpp1_env_types.F,
	  qs_ks_apply_restraints.F, qs_ks_atom.F, qs_ks_methods.F,
	  qs_ks_qmmm_methods.F, qs_ks_qmmm_types.F, qs_ks_scp_methods.F,
	  qs_ks_scp_types.F, qs_ks_types.F, qs_linres_atom_current.F,
	  qs_linres_current.F, qs_linres_current_utils.F,
	  qs_linres_epr_nablavks.F, qs_linres_epr_ownutils.F,
	  qs_linres_epr_utils.F, qs_linres_issc_utils.F,
	  qs_linres_methods.F, qs_linres_module.F,
	  qs_linres_nmr_epr_common_utils.F, qs_linres_nmr_shift.F,
	  qs_linres_nmr_utils.F, qs_linres_op.F, qs_linres_types.F,
	  qs_loc_control.F, qs_loc_methods.F, qs_loc_molecules.F,
	  qs_loc_types.F, qs_loc_utils.F, qs_local_rho_types.F,
	  qs_localization_methods.F, qs_main.F, qs_matrix_pools.F,
	  qs_mo_methods.F, qs_mo_types.F, qs_modify_pab_block.F,
	  qs_moments.F, qs_neighbor_list_types.F, qs_neighbor_lists.F,
	  qs_oce_methods.F, qs_oce_types.F, qs_operators_ao.F, qs_ot.F,
	  qs_ot_eigensolver.F, qs_ot_minimizer.F, qs_ot_scf.F,
	  qs_ot_types.F, qs_outer_scf.F, qs_overlap.F, qs_p_env_methods.F,
	  qs_p_env_types.F, qs_p_sparse_psi.F, qs_pdos.F, qs_resp.F,
	  qs_rho0_ggrid.F, qs_rho0_methods.F, qs_rho0_types.F,
	  qs_rho_atom_methods.F, qs_rho_atom_types.F, qs_rho_methods.F,
	  qs_rho_types.F, qs_scf.F, qs_scf_diagonalization.F,
	  qs_scf_lanczos.F, qs_scf_methods.F, qs_scf_post_gpw.F,
	  qs_scf_post_se.F, qs_scf_types.F, qs_spin_orbit.F,
	  qs_tddfpt_eigensolver.F, qs_tddfpt_module.F, qs_tddfpt_types.F,
	  qs_tddfpt_utils.F, qs_util.F, qs_vxc_atom.F,
	  qs_wf_history_methods.F, qs_wf_history_types.F,
	  realspace_grid_cube.F, realspace_grid_types.F,
	  reference_manager.F, reftraj_types.F, reftraj_util.F,
	  rel_control_types.F, replica_methods.F, replica_types.F,
	  restraint.F, ri_environment_types.F, rmsd.F,
	  rt_make_propagators.F, rt_matrix_exp.F, rt_propagation.F,
	  rt_propagation_methods.F, rt_propagation_output.F,
	  rt_propagation_types.F, rt_propagation_utils.F,
	  rt_propagator_init.F, s_square_methods.F, sap_kind_types.F,
	  scf_control_types.F, scp_coeff_types.F, scp_density_methods.F,
	  scp_diis_utils.F, scp_dispersion.F, scp_energy.F,
	  scp_energy_types.F, scp_environment.F, scp_environment_methods.F,
	  scp_environment_types.F, scp_force_types.F,
	  scp_hartree_1center.F, scp_nddo_utils.F, scp_restarts.F,
	  scp_rho_methods.F, scp_rho_types.F, scp_rspw_methods.F,
	  scp_rspw_types.F, se_core_core.F, se_core_matrix.F,
	  se_fock_matrix.F, se_fock_matrix_coulomb.F, se_fock_matrix_dbg.F,
	  se_fock_matrix_exchange.F, se_fock_matrix_integrals.F,
	  semi_empirical_expns3_methods.F, semi_empirical_expns3_types.F,
	  semi_empirical_int3_utils.F, semi_empirical_int_ana.F,
	  semi_empirical_int_arrays.F, semi_empirical_int_debug.F,
	  semi_empirical_int_debug.h, semi_empirical_int_num.F,
	  semi_empirical_int_utils.F, semi_empirical_integrals.F,
	  semi_empirical_mpole_methods.F, semi_empirical_mpole_types.F,
	  semi_empirical_par_utils.F, semi_empirical_parameters.F,
	  semi_empirical_store_int_types.F, semi_empirical_types.F,
	  semi_empirical_utils.F, shell_opt.F, shell_potential_types.F,
	  simpar_methods.F, simpar_types.F, soft_basis_set.F,
	  sparse_matrix_output.F, sparse_matrix_types.F,
	  spherical_harmonics.F, splines_methods.F, splines_types.F,
	  spme.F, statistical_methods.F, stm_images.F, sto_ng.F,
	  string_table.F, string_utilities.F, structure_factor_types.F,
	  structure_factors.F, taper_types.F, task_list_methods.F,
	  task_list_types.F, termination.F, thermal_region_types.F,
	  thermal_region_utils.F, thermostat_mapping.F,
	  thermostat_methods.F, thermostat_types.F, thermostat_utils.F,
	  timings.F, timings_mp.F, timings_mp.h, topology.F,
	  topology_amber.F, topology_cif.F, topology_connectivity_util.F,
	  topology_constraint_util.F, topology_coordinate_util.F,
	  topology_generate_util.F, topology_gromos.F, topology_input.F,
	  topology_multiple_unit_cell.F, topology_pdb.F, topology_psf.F,
	  topology_types.F, topology_util.F, topology_xtl.F,
	  topology_xyz.F, util.F, velocity_verlet_control.F,
	  vibrational_analysis.F, virial_methods.F, virial_types.F,
	  wfn_fitting_methods.F, wfn_fitting_types.F, whittaker.F,
	  wiener_process.F, xas_control.F, xas_env_types.F, xas_methods.F,
	  xas_restart.F, xas_tp_scf.F, xc.F, xc_adiabatic_methods.F,
	  xc_atom.F, xc_b97.F, xc_cs1.F, xc_derivative_desc.F,
	  xc_derivative_set_types.F, xc_derivative_types.F,
	  xc_derivatives.F, xc_exchange_gga.F, xc_functionals_utilities.F,
	  xc_hcth.F, xc_ke_gga.F, xc_lyp.F, xc_lyp_adiabatic.F, xc_optx.F,
	  xc_pade.F, xc_pbe.F, xc_perdew86.F, xc_perdew_wang.F,
	  xc_perdew_zunger.F, xc_pot_saop.F, xc_rho_cflags_types.F,
	  xc_rho_set_types.F, xc_tfw.F, xc_thomas_fermi.F, xc_tpss.F,
	  xc_vwn.F, xc_xalpha.F, xc_xbecke88.F, xc_xbecke88_long_range.F,
	  xc_xbecke88_lr_adiabatic.F, xc_xbecke_roussel.F,
	  xc_xlda_hole_t_c_lr.F, xc_xwpbe.F, xray_diffraction.F: update for
	  2010

2010-01-03 22:46  marcella

	* [r9368] colvar_methods.F, colvar_types.F, cp_subsys_methods.F,
	  input_constants.F, input_cp2k_colvar.F, rmsd.F: rmsd colvar

2010-01-03 04:17  vondele

	* [r9367] cp2k_info.F: Automatic minor version update to 2.1.119

2010-01-02 04:17  vondele

	* [r9366] cp2k_info.F: Automatic minor version update to 2.1.118

2010-01-01 04:17  vondele

	* [r9365] cp2k_info.F: Automatic minor version update to 2.1.117

2009-12-31 04:17  vondele

	* [r9364] cp2k_info.F: Automatic minor version update to 2.1.116

2009-12-30 04:17  vondele

	* [r9363] cp2k_info.F: Automatic minor version update to 2.1.115

2009-12-29 04:17  vondele

	* [r9362] cp2k_info.F: Automatic minor version update to 2.1.114

2009-12-28 04:17  vondele

	* [r9361] cp2k_info.F: Automatic minor version update to 2.1.113

2009-12-27 04:18  vondele

	* [r9360] cp2k_info.F: Automatic minor version update to 2.1.112

2009-12-26 04:17  vondele

	* [r9359] cp2k_info.F: Automatic minor version update to 2.1.111

2009-12-25 04:17  vondele

	* [r9358] cp2k_info.F: Automatic minor version update to 2.1.110

2009-12-24 04:17  vondele

	* [r9357] cp2k_info.F: Automatic minor version update to 2.1.109

2009-12-23 04:17  vondele

	* [r9356] cp2k_info.F: Automatic minor version update to 2.1.108

2009-12-22 11:28  marcella

	* [r9355] termination.F: bug fix

2009-12-22 04:17  vondele

	* [r9354] cp2k_info.F: Automatic minor version update to 2.1.107

2009-12-21 04:17  vondele

	* [r9353] cp2k_info.F: Automatic minor version update to 2.1.106

2009-12-20 04:17  vondele

	* [r9352] cp2k_info.F: Automatic minor version update to 2.1.105

2009-12-19 04:17  vondele

	* [r9351] cp2k_info.F: Automatic minor version update to 2.1.104

2009-12-18 17:25  tlaino

	* [r9350] input_cp2k_subsys.F, topology_coordinate_util.F: fine
	  tuning of exclusion lists through two list sections + 7 new
	  regtests.

2009-12-18 14:06  tlaino

	* [r9349] xc.F: using cp_unimplemented

2009-12-18 13:24  mguidon

	* [r9348] harris_force.F, harris_functional.F, qs_ks_methods.F,
	  qs_linres_epr_nablavks.F, wfn_fitting_methods.F,
	  wfn_fitting_types.F, xc_xwpbe.F: Wavefunction-Fitting:
	  Generalized way of adding the DFT correction.
	  Currently supports coulomb, short-range and truncated HFX
	  potentials.

2009-12-18 08:30  tlaino

	* [r9344] cg_test.F, colvar_types.F: using CPP

2009-12-18 07:36  tlaino

	* [r9343] helium_sampling.F: fix: missing initialization

2009-12-18 06:23  tlaino

	* [r9342] topology_util.F: fix for non associated mapping arrays

2009-12-18 04:17  vondele

	* [r9341] cp2k_info.F: Automatic minor version update to 2.1.103

2009-12-17 04:17  vondele

	* [r9340] cp2k_info.F: Automatic minor version update to 2.1.102

2009-12-16 16:41  urban

	* [r9339] cp_dbcsr_operations.F, dbcsr_methods.F,
	  dbcsr_operations.F, dbcsr_operations__nametype1__.template,
	  dbcsr_operations_c_.F, dbcsr_operations_d_.F,
	  dbcsr_operations_s_.F, dbcsr_operations_z_.F, dbcsr_util.F,
	  dbcsr_util__nametype1__.template, dbcsr_util_c_.F,
	  dbcsr_util_d_.F, dbcsr_util_s_.F, dbcsr_util_z_.F: Towards full
	  support for all 4 data types.

2009-12-16 04:17  vondele

	* [r9338] cp2k_info.F: Automatic minor version update to 2.1.101

2009-12-15 21:40  urban

	* [r9337] dbcsr_methods.F, dbcsr_methods__nametype1__.template,
	  dbcsr_methods_c_.F, dbcsr_methods_d_.F, dbcsr_methods_s_.F,
	  dbcsr_methods_z_.F, dbcsr_operations.F,
	  dbcsr_operations__nametype1__.template, dbcsr_operations_c_.F,
	  dbcsr_operations_d_.F, dbcsr_operations_s_.F,
	  dbcsr_operations_z_.F, dbcsr_types.F, dbcsr_util.F: Towards full
	  support for the four (R/C 4/8) data types.

2009-12-15 08:56  tlaino

	* [r9336] helium_common.F, helium_types.F, splines_methods.F: still
	  robodoc?! this is a 2 years old story..

2009-12-15 08:40  tlaino

	* [r9335] helium_common.F, parallel_rng_types.F, pint_io.F:
	  prettify

2009-12-15 08:30  urban

	* [r9334] helium_io.F: Standardizing non-standard format specifiers
	  ($) that break NAG.

2009-12-15 04:17  vondele

	* [r9333] cp2k_info.F: Automatic minor version update to 2.1.100

2009-12-14 17:53  jgh

	* [r9332] dkh_main.F: Remove repetitive comment

2009-12-14 17:18  hforbert

	* [r9331] OBJECTDEFS, cp2k_runs.F, helium_common.F,
	  helium_interactions.F, helium_io.F, helium_methods.F,
	  helium_sampling.F, helium_types.F, input_constants.F,
	  input_cp2k_motion.F, parallel_rng_types.F, pint_io.F,
	  pint_methods.F, pint_normalmode.F, pint_public.F, pint_staging.F,
	  pint_transformations.F, pint_types.F, splines_methods.F:
	  Committing changes to PINT mostly regarding experimental code

2009-12-14 13:08  tlaino

	* [r9330] cp_bcsr_operations.F: removed unused file

2009-12-13 13:58  tlaino

	* [r9329] xc_pade.F: using cpp

2009-12-13 04:17  vondele

	* [r9328] cp2k_info.F: Automatic minor version update to 2.1.99

2009-12-12 19:54  tlaino

	* [r9327] cp_ddapc_types.F: bug fix

2009-12-12 15:39  tlaino

	* [r9326] termination.F: making the usage of external_control more
	  restrictive..

2009-12-12 14:41  tlaino

	* [r9325] qs_loc_methods.F, qs_localization_methods.F, qs_scf.F,
	  termination.F: prettify

2009-12-12 04:17  vondele

	* [r9324] cp2k_info.F: Automatic minor version update to 2.1.98

2009-12-11 22:01  marcella

	* [r9323] bfgs_optimizer.F, bsse.F, cg_optimizer.F, cg_utils.F,
	  cp2k_runs.F, cp_lbfgs_geo.F, kg_energy.F, kg_scf.F,
	  mc_ensembles.F, md_run.F, neb_methods.F, qs_energy.F,
	  qs_environment_types.F, qs_linres_methods.F, qs_linres_module.F,
	  qs_loc_methods.F, qs_loc_types.F, qs_localization_methods.F,
	  qs_scf.F, qs_scf_post_gpw.F, qs_scf_post_se.F, rt_propagation.F,
	  termination.F, xas_methods.F, xas_tp_scf.F: removed globev from
	  scf_env_do_scf

2009-12-11 12:15  urban

	* [r9322] cp_dbcsr_operations.F: Forces symmetric matrices to have
	  CP2K-compatible index.

2009-12-11 10:28  urban

	* [r9321] dbcsr_operations.F: Cleans up adding new transposed
	  blocks to product matrix.

2009-12-11 10:26  urban

	* [r9320] dbcsr_operations.F: Cleans up adding new transposed
	  blocks to product matrix.

2009-12-11 09:36  ibethune

	* [r9319] message_passing.F, realspace_grid_types.F: Sparse
	  alltoall in rs_pw_transfer_distributed

2009-12-11 06:40  marcella

	* [r9317] cp2k_runs.F, qs_initial_guess.F, qs_linres_methods.F,
	  qs_linres_module.F, qs_loc_methods.F, qs_localization_methods.F,
	  qs_scf.F, qs_scf_methods.F, qs_scf_post_gpw.F, qs_scf_post_se.F,
	  xas_methods.F, xas_tp_scf.F: output jacobi

2009-12-11 04:17  vondele

	* [r9316] cp2k_info.F: Automatic minor version update to 2.1.97

2009-12-10 14:47  urban

	* [r9315] cp_dbcsr_operations.F, dbcsr_operations.F, dbcsr_util.F:
	  Better handling of product matrices:
	  * Dropped when unneeded (beta=0 and columns match right
	  matrix) thereby avoiding uneeded data copies and additions
	  * Product symmetry enforced
	  More accurate bounds checking when copying data block-by-block.

2009-12-10 04:17  vondele

	* [r9314] cp2k_info.F: Automatic minor version update to 2.1.96

2009-12-09 16:07  vweber

	* [r9313] dbcsr_operations.F, dbcsr_util.F: new general
	  distribution, fixed few problems in sparse linear algebra.

2009-12-09 13:19  tlaino

	* [r9312] gle_system_types.F, input_cp2k_thermostats.F: added an
	  A_SCALE for scaling generic A matrix to the system frequency

2009-12-09 04:17  vondele

	* [r9311] cp2k_info.F: Automatic minor version update to 2.1.95

2009-12-09 00:30  tlaino

	* [r9310] gle_system_dynamics.F, gle_system_types.F,
	  input_cp2k_restarts.F, input_cp2k_thermostats.F: removing AUNITS
	  and moving NADD -> NDIM (which is now the real dimension of the
	  GLE matrix)

2009-12-08 13:57  jgh

	* [r9309] atom_utils.F, cp_control_types.F, cp_control_utils.F,
	  input_constants.F, input_cp2k_dft.F, qs_core_hamiltonian.F,
	  qs_environment.F, qs_initial_guess.F, qs_scf.F: Towards OFDFT
	  module for Quickstep (1. step)

2009-12-08 04:17  vondele

	* [r9308] cp2k_info.F: Automatic minor version update to 2.1.94

2009-12-07 16:24  vweber

	* [r9307] dbcsr_operations.F,
	  dbcsr_operations__nametype1__.template, dbcsr_operations_c_.F,
	  dbcsr_operations_d_.F, dbcsr_operations_s_.F,
	  dbcsr_operations_z_.F: changed intent to in for 1d
	  dbcsr_get_block. added hadamard routine.

2009-12-07 14:55  vweber

	* [r9306] cp_dbcsr_diag.F, cp_dbcsr_operations.F: new interfaces
	  dbcsr/cfm

2009-12-07 14:14  vweber

	* [r9305] dbcsr_operations.F: added timer

2009-12-07 12:56  vweber

	* [r9304] cp_dbcsr_operations.F, preconditioner.F,
	  qs_initial_guess.F, qs_localization_methods.F: makeup

2009-12-07 04:17  vondele

	* [r9303] cp2k_info.F: Automatic minor version update to 2.1.93

2009-12-06 21:39  marcella

	* [r9302] qs_localization_methods.F: distributed jacobi rotation,
	  reduced memory requirement

2009-12-06 04:17  vondele

	* [r9301] cp2k_info.F: Automatic minor version update to 2.1.92

2009-12-05 04:17  vondele

	* [r9299] cp2k_info.F: Automatic minor version update to 2.1.91

2009-12-04 16:40  vweber

	* [r9296] cp_dbcsr_operations.F, dbcsr_operations.F: turned on the
	  dbcsr_multiply_fm_fm_t routine, reset regs mostly small, larger
	  for
	  regtest-nonortho/graphite*.inp and
	  regtest-ot/He2_ddapc_constraint-3.inp (the difference new/old
	  gets negligible for tighter SCF convergence).

2009-12-04 15:47  tlaino

	* [r9295] mc_ensembles.F: this was a strange one..

2009-12-04 09:54  vweber

	* [r9294] cp_dbcsr_operations.F, dbcsr_methods.F,
	  dbcsr_operations.F, dbcsr_util.F, preconditioner.F,
	  qs_initial_guess.F, qs_mo_methods.F: bugs fix, dbcsr multiply now
	  accepts transpose arguments (gemm style), parallel precond.

2009-12-04 04:17  vondele

	* [r9293] cp2k_info.F: Automatic minor version update to 2.1.90

2009-12-03 12:25  urban

	* [r9292] dbcsr_operations.F: Proper DGEMM call for transposed
	  product block (currently unused).

2009-12-03 12:01  urban

	* [r9291] cp_dbcsr_operations.F: Removes unwanted parameter (its
	  uninitialized use caught by valgrind).

2009-12-03 10:59  urban

	* [r9290] dbcsr_util.F, dbcsr_util__nametype1__.template,
	  dbcsr_util_c_.F, dbcsr_util_d_.F, dbcsr_util_s_.F,
	  dbcsr_util_z_.F: Turns off debugging.

2009-12-03 10:55  urban

	* [r9289] dbcsr_operations.F, dbcsr_util.F,
	  dbcsr_util__nametype1__.template, dbcsr_util_c_.F,
	  dbcsr_util_d_.F, dbcsr_util_s_.F, dbcsr_util_z_.F: Restores
	  commit with bugfix.

2009-12-03 07:13  tlaino

	* [r9287] OBJECTDEFS, cp_control_types.F, cp_control_utils.F,
	  input_cp2k_dft.F, qs_energy.F, qs_energy_types.F,
	  qs_environment_methods.F, qs_environment_types.F,
	  qs_external_potential.F, qs_force.F, qs_force_types.F,
	  qs_ks_methods.F, qs_ks_qmmm_methods.F, rt_propagation.F: generic
	  (functional form) external electrostatic field (static) for DFT +
	  regtests.

2009-12-03 04:17  vondele

	* [r9286] cp2k_info.F: Automatic minor version update to 2.1.89

2009-12-02 20:31  tlaino

	* [r9285] efield_utils.F: removing other leftovers

2009-12-02 20:19  tlaino

	* [r9284] dbcsr_operations.F, dbcsr_util.F,
	  dbcsr_util__nametype1__.template, dbcsr_util_c_.F,
	  dbcsr_util_d_.F, dbcsr_util_s_.F, dbcsr_util_z_.F: reverting
	  back: this commit makes regtests explode in terms of memory
	  allocation: more than 6GB per simple regtest!

2009-12-02 17:53  tlaino

	* [r9283] efield_utils.F: removing leftover..

2009-12-02 14:49  urban

	* [r9282] dbcsr_operations.F, dbcsr_util.F,
	  dbcsr_util__nametype1__.template, dbcsr_util_c_.F,
	  dbcsr_util_d_.F, dbcsr_util_s_.F, dbcsr_util_z_.F: Smarter array
	  resizing in DBCSR multiply.

2009-12-02 13:55  vondele

	* [r9281] cp2k_runs.F: add additional flushes in case of error

2009-12-02 13:47  mguidon

	* [r9280] wfn_fitting_methods.F: Fix uninitialized logical

2009-12-02 13:37  tlaino

	* [r9279] cp2k_runs.F: use default IO and avoid generation of
	  localLog files

2009-12-02 13:37  tlaino

	* [r9278] input_section_types.F: write only if unit_nr is >0

2009-12-02 13:03  krack

	* [r9277] qs_mo_types.F: bug fix

2009-12-02 12:51  marcella

	* [r9276] qs_scf_post_gpw.F: forgotten commit

2009-12-02 12:40  tlaino

	* [r9275] mc_ensembles.F, mc_run.F, qmmm_se_energy.F: fix default
	  IO in MC. Using CPP instead of stop_memory

2009-12-02 12:39  tlaino

	* [r9274] qs_scf_post_gpw.F: indent

2009-12-02 12:39  tlaino

	* [r9273] qs_scf_methods.F: prettify

2009-12-02 11:52  marcella

	* [r9272] input_constants.F, input_cp2k_dft.F,
	  qs_linres_current_utils.F, qs_linres_methods.F, qs_loc_control.F,
	  qs_loc_methods.F, qs_localization_methods.F, qs_scf.F,
	  qs_scf_methods.F: distributed jacobi rotation for the
	  minimization of the spread functional, added input-option to give
	  an energy
	  range where to select the states to be localized

2009-12-02 11:51  ibethune

	* [r9271] fft_tools.F: Added back in fixed OpenMP for xz_to_yz etc.
	  routines

2009-12-02 11:12  tlaino

	* [r9270] input_cp2k_qmmm.F, qmmm_elpot.F: fix wrong IO control for
	  MM_POTENTIAL

2009-12-02 10:31  krack

	* [r9269] input_cp2k_dft.F, qs_pdos.F: print PDOS for all virtual
	  orbitals with nlumo=-1 (like for MO cube file output)

2009-12-02 04:17  vondele

	* [r9268] cp2k_info.F: Automatic minor version update to 2.1.88

2009-12-02 00:10  tlaino

	* [r9267] ep_methods.F, molecular_states.F, qmmm_gpw_energy.F,
	  qs_kpp1_env_types.F, qs_linres_current.F,
	  qs_linres_epr_nablavks.F, qs_loc_methods.F, qs_scf_post_gpw.F,
	  realspace_grid_cube.F, stm_images.F: skip ionode as argument to
	  pw_to_cube. bug fix: determining the right node which is writing
	  (unit_nr>0) (not necessarily node 0!)

2009-12-01 22:59  tlaino

	* [r9266] neb_opt_utils.F: avoid recursive IO

2009-12-01 21:00  tlaino

	* [r9265] atoms_input.F, cg_test.F, cp2k_runs.F,
	  cp_dbcsr_operations.F, cp_ddapc_methods.F, cp_ddapc_types.F,
	  cp_log_handling.F, cp_sm_fm_interactions.F, dbcsr_operations.F,
	  dimer_utils.F, ep_methods.F, external_potential_methods.F,
	  force_env_methods.F, force_fields_util.F, free_energy_methods.F,
	  gopt_f_methods.F, harris_force.F, harris_functional.F,
	  hfx_ri_methods.F, input_parsing.F, input_section_types.F,
	  kg_energy.F, kg_environment.F, kg_force.F,
	  kg_gpw_pw_env_methods.F, kg_intra.F, kg_ppl.F, kg_scf_post.F,
	  mc_moves.F, mc_run.F, mc_types.F, molecular_states.F,
	  neb_opt_utils.F, pint_types.F, preconditioner.F, qmmm_elpot.F,
	  qmmm_gaussian_input.F, qmmm_per_elpot.F, qmmm_topology_util.F,
	  qmmm_util.F, qs_collocate_density.F, qs_conductivity.F,
	  qs_diis.F, qs_environment.F, qs_gapw_densities.F,
	  qs_initial_guess.F, qs_linres_atom_current.F,
	  qs_linres_current.F, qs_linres_issc_utils.F, qs_linres_methods.F,
	  qs_linres_module.F, qs_linres_nmr_shift.F,
	  qs_localization_methods.F, qs_mo_types.F, qs_ot.F,
	  qs_ot_eigensolver.F, qs_p_env_methods.F, qs_scf.F,
	  qs_scf_diagonalization.F, qs_scf_post_gpw.F, qs_scf_post_se.F,
	  qs_tddfpt_eigensolver.F, qs_tddfpt_module.F, qs_tddfpt_utils.F,
	  replica_types.F, rt_propagation_output.F, scp_dispersion.F,
	  statistical_methods.F, stm_images.F, thermostat_utils.F,
	  topology_connectivity_util.F, topology_constraint_util.F,
	  topology_generate_util.F, topology_input.F, topology_psf.F,
	  topology_util.F, vibrational_analysis.F, xas_methods.F,
	  xas_tp_scf.F, xc_tpss.F: making uniform the usage of the default
	  IO unit: this should avoid wrong syntax and the creation of
	  zillions of localLog files (no need to setup/check anymore the
	  ionode: just call directly from all processors
	  cp_logger_get_default_io_unit and discriminate with output_unit>0
	  who is writing).

2009-12-01 15:34  urban

	* [r9263] message__nametype1__passing.template,
	  message_c_passing.F, message_d_passing.F, message_i_passing.F,
	  message_l_passing.F, message_r_passing.F, message_z_passing.F:
	  Allows input and output messages in mp_sendrecv to have different
	  sizes.

2009-12-01 14:47  ibethune

	* [r9262] qmmm_se_energy.F: Add in allocate check for call found to
	  be suspect under Pathscale

2009-12-01 14:22  tlaino

	* [r9260] dbcsr_operations.F: prettify

2009-12-01 12:31  urban

	* [r9258] dbcsr_operations.F, dbcsr_util.F: Cleanup of local
	  multiply (removes uneeded arrays, uses new native block
	  offsets instead of block sizes).

2009-12-01 09:45  vweber

	* [r9257] dbcsr_operations.F: bugfix in _scale

2009-12-01 04:17  vondele

	* [r9256] cp2k_info.F: Automatic minor version update to 2.1.87

2009-11-30 19:27  vondele

	* [r9255] qs_ot_minimizer.F, qs_ot_scf.F, sparse_matrix_types.F:
	  cleanup unused subroutine

2009-11-30 16:33  urban

	* [r9254] dbcsr_operations.F: Prospective bugfix in joining blocks
	  for multiplication.

2009-11-30 15:23  urban

	* [r9253] dbcsr_methods.F, dbcsr_methods__nametype1__.template,
	  dbcsr_methods_c_.F, dbcsr_methods_d_.F, dbcsr_methods_s_.F,
	  dbcsr_methods_z_.F, dbcsr_operations.F, dbcsr_util.F: Adds more
	  support for accessing any data type in a DBCSR iterator and in
	  other access functions.

2009-11-30 09:08  vweber

	* [r9252] dbcsr_methods.F, dbcsr_methods__nametype1__.template,
	  dbcsr_methods_c_.F, dbcsr_methods_d_.F, dbcsr_methods_s_.F,
	  dbcsr_methods_z_.F, dbcsr_operations.F, dbcsr_types.F,
	  dbcsr_util.F: added row/col offset in the iterator, cleaned
	  explicit build of the offset arrays.

2009-11-30 04:17  vondele

	* [r9251] cp2k_info.F: Automatic minor version update to 2.1.86

2009-11-29 19:37  tlaino

	* [r9250] force_fields_all.F: wildcard for nonbonded interactions
	  in FIST + regtest

2009-11-29 04:17  vondele

	* [r9249] cp2k_info.F: Automatic minor version update to 2.1.85

2009-11-28 04:18  vondele

	* [r9248] cp2k_info.F: Automatic minor version update to 2.1.84

2009-11-27 15:05  tlaino

	* [r9247] fist_nonbond_force.F: bug fix + 1 reset

2009-11-27 14:54  tlaino

	* [r9246] qs_scf_post_gpw.F: fix: avoid crash due to undefined
	  variable in a print statement

2009-11-27 14:37  tlaino

	* [r9245] powell.F: initialize array (was making crash few
	  compilers..)

2009-11-27 14:13  tlaino

	* [r9244] cp_dbcsr_operations.F, hfx_energy_potential.F: prettify

2009-11-27 14:02  urban

	* [r9243] cp_dbcsr_operations.F, environment.F,
	  gaussian_gridlevels.F, hfx_derivatives.F, hfx_energy_potential.F,
	  hfx_load_balance_methods.F, message_passing.F: Changes
	  type-specific message passing calls to generic ones.

2009-11-27 13:39  tlaino

	* [r9242] fist_nonbond_force.F: bug fix for core/shell when not all
	  atoms are defined as shell (and a topology structure is present)

2009-11-27 13:29  urban

	* [r9241] c_mpi_calls.F, kinds.F,
	  message__nametype1__passing.instantiation,
	  message__nametype1__passing.template, message_c_passing.F,
	  message_d_passing.F, message_i_passing.F, message_l_passing.F,
	  message_passing.F, message_r_passing.F, message_z_passing.F:
	  Unifies subroutines with different types in message_passing.F by
	  introducing templates. Has interfaces for single/double precision
	  real/complex as well as 32-bit and 64-bit integers.

2009-11-27 10:46  krack

	* [r9238] qs_scf.F: Recover correct printout of the mixing
	  parameter

2009-11-27 10:40  tlaino

	* [r9236] input_constants.F, input_cp2k_subsys.F,
	  topology_coordinate_util.F: expanding the possibility of the
	  exclusion lists for vdw and ei + regtest. (useful for forcefield
	  which require 1-2 NB interactions and have also bend terms:
	  suggested from Sergey)

2009-11-27 09:09  vweber

	* [r9235] qs_gspace_mixing.F, qs_scf.F, qs_scf_diagonalization.F:
	  allocation of density matrices from nbl. added a reg

2009-11-27 04:17  vondele

	* [r9234] cp2k_info.F: Automatic minor version update to 2.1.83

2009-11-27 01:00  tlaino

	* [r9233] neb_io.F, neb_utils.F: bug fix NEB when using MIXED_ENV
	  (handling in a correct way IO) (bug reported by Carlo)

2009-11-26 21:38  tlaino

	* [r9232] dkh_main.F: prettify

2009-11-26 17:38  jgh

	* [r9231] atom_kind_orbitals.F: Atomic initial guess: bug fix for
	  pseudos with complete core shells;
	  reset 3 regtests

2009-11-26 13:30  jgh

	* [r9230] qs_core_hamiltonian.F, qs_overlap.F: refactoring

2009-11-26 12:37  krack

	* [r9229] atomic_kind_types.F: Fix format syntax

2009-11-26 11:08  jgh

	* [r9228] dkh_main.F, qs_core_hamiltonian.F: refactoring

2009-11-26 08:36  jgh

	* [r9227] pw_grids.F: More robust sorting for very large grids

2009-11-26 04:17  vondele

	* [r9226] cp2k_info.F: Automatic minor version update to 2.1.82

2009-11-25 16:19  tlaino

	* [r9225] gle_system_types.F: prettify

2009-11-25 13:24  vweber

	* [r9224] qs_linres_epr_nablavks.F: bugfix from -GAPW rewrite-
	  (rebuild density coeff).

2009-11-25 13:00  urban

	* [r9223] dbcsr_operations.F: Prospective bugfix: new blocks should
	  be appended to existing data.

2009-11-25 12:36  marcella

	* [r9222] force_fields_all.F, force_fields_util.F,
	  gle_system_dynamics.F, gle_system_types.F, input_cp2k_dft.F,
	  input_cp2k_restarts.F: update gle thermostat (Ceriotti),
	  shell-model bug fix
	  fix in keyword description

2009-11-25 04:17  vondele

	* [r9220] cp2k_info.F: Automatic minor version update to 2.1.81

2009-11-24 21:27  vondele

	* [r9219] fft_tools.F: Fix OMP bug

2009-11-24 09:55  tlaino

	* [r9218] metadynamics_utils.F: fix typo

2009-11-24 08:36  jgh

	* [r9217] atom_fit.F, hfx_ri_gemopt.F, powell.F: Return best
	  estimate from Powell routine even if algorithm didn't converge

2009-11-24 04:17  vondele

	* [r9216] cp2k_info.F: Automatic minor version update to 2.1.80

2009-11-23 14:22  tlaino

	* [r9215] fist_force.F, fist_intra_force.F, force_field_types.F,
	  force_fields_all.F, force_fields_input.F, force_fields_util.F,
	  input_constants.F, input_cp2k_mm.F, mol_force.F,
	  molecule_kind_types.F, topology_connectivity_util.F: out of plane
	  bends + regtests (Louis)

2009-11-23 04:17  vondele

	* [r9214] cp2k_info.F: Automatic minor version update to 2.1.79

2009-11-22 22:23  tlaino

	* [r9213] dbcsr_operations.F: prettify

2009-11-22 16:11  jgh

	* [r9212] atom_utils.F: Atom code: out of bounds bug fix

2009-11-22 04:17  vondele

	* [r9211] cp2k_info.F: Automatic minor version update to 2.1.78

2009-11-21 04:17  vondele

	* [r9210] cp2k_info.F: Automatic minor version update to 2.1.77

2009-11-20 15:19  urban

	* [r9209] dbcsr_operations.F, dbcsr_util.F: Resurrects and improves
	  joining of right-matrix blocks in the local
	  multiply.

2009-11-20 14:58  vondele

	* [r9208] hfx_types.F, input_cp2k_hfx.F: prettify

2009-11-20 14:32  vweber

	* [r9207] cp_dbcsr_operations.F: minor bugfix

2009-11-20 13:07  mguidon

	* [r9206] hfx_derivatives.F, hfx_energy_potential.F: Add save
	  pointer associations in case a thread has no bins to process

2009-11-20 07:23  vondele

	* [r9205] bibliography.F, hfx_energy_potential.F, hfx_types.F,
	  input_cp2k_hfx.F: add recent HFX paper to references

2009-11-20 04:17  vondele

	* [r9204] cp2k_info.F: Automatic minor version update to 2.1.76

2009-11-19 12:19  vweber

	* [r9203] cp_dbcsr_operations.F, dbcsr_operations.F,
	  preconditioner.F: updated some dbcsr utilities (replaced old
	  style loops with iterators)

2009-11-19 04:17  vondele

	* [r9202] cp2k_info.F: Automatic minor version update to 2.1.75

2009-11-18 14:49  urban

	* [r9201] cp_dbcsr_operations.F, dbcsr_methods.F,
	  dbcsr_operations.F, dbcsr_operations__nametype1__.template,
	  dbcsr_operations_c_.F, dbcsr_operations_d_.F,
	  dbcsr_operations_s_.F, dbcsr_operations_z_.F, dbcsr_types.F,
	  dbcsr_util.F, dbcsr_util__nametype1__.template, dbcsr_util_c_.F,
	  dbcsr_util_d_.F, dbcsr_util_s_.F, dbcsr_util_z_.F: Better OpenMP
	  support with matrices.

2009-11-18 14:10  ibethune

	* [r9200] realspace_grid_types.F: More OpenMP in the pw2rs part of
	  the routine (missed in earlier commit)

2009-11-18 04:17  vondele

	* [r9199] cp2k_info.F: Automatic minor version update to 2.1.74

2009-11-17 14:20  urban

	* [r9197] cp_dbcsr_operations.F, dbcsr_operations.F, dbcsr_types.F,
	  dbcsr_util.F, message_passing.F, qs_linres_current.F,
	  qs_linres_op.F: Unifies the DBCSR multiplication routines (never
	  uses RMA/one-sided
	  communication now).
	  Unifies creation of row/column matrix images.
	  Adds some needed routines for existing interfaces to to
	  message_passing.
	  Bugfix: use correct (antisymmetric) neighbor list in
	  qs_linres_op.

2009-11-17 12:16  vweber

	* [r9196] dbcsr_methods.F: bugfix for iterator

2009-11-17 04:17  vondele

	* [r9195] cp2k_info.F: Automatic minor version update to 2.1.73

2009-11-16 04:17  vondele

	* [r9194] cp2k_info.F: Automatic minor version update to 2.1.72

2009-11-15 04:17  vondele

	* [r9193] cp2k_info.F: Automatic minor version update to 2.1.71

2009-11-14 04:17  vondele

	* [r9192] cp2k_info.F: Automatic minor version update to 2.1.70

2009-11-13 04:17  vondele

	* [r9191] cp2k_info.F: Automatic minor version update to 2.1.69

2009-11-12 15:17  vweber

	* [r9190] cp_dbcsr_operations.F, dbcsr_methods.F,
	  dbcsr_operations.F, dbcsr_types.F: makeup + fix minor sign error
	  in the occupation function

2009-11-12 11:21  vweber

	* [r9189] dbcsr_methods.F, dbcsr_operations.F,
	  qs_core_hamiltonian.F, qs_force.F, qs_ks_methods.F: bugfix: check
	  for 0-size block while filtering. added occupation function,
	  possibility of filtering the ks matrix and
	  checks for association of density matrix blocks where needed.

2009-11-12 04:17  vondele

	* [r9188] cp2k_info.F: Automatic minor version update to 2.1.68

2009-11-11 15:48  vweber

	* [r9187] cp_control_types.F, cp_control_utils.F,
	  dbcsr_operations.F, input_cp2k_dft.F, qs_core_hamiltonian.F,
	  qs_force.F, qs_scf.F: added the possibility to filter the overlap
	  matrix.

2009-11-11 13:01  vweber

	* [r9186] cp_dbcsr_operations.F, dbcsr_operations.F,
	  dbcsr_operations__nametype1__.template, dbcsr_operations_c_.F,
	  dbcsr_operations_d_.F, dbcsr_operations_s_.F,
	  dbcsr_operations_z_.F, dbcsr_util.F, qs_core_hamiltonian.F,
	  qs_rho_methods.F: create density matrix from -scratch- (not
	  anymore a copy from S). add few finalized where needed.
	  bugfix nze is now reset if a block of the matrix is removed
	  (filter).

2009-11-11 04:17  vondele

	* [r9184] cp2k_info.F: Automatic minor version update to 2.1.67

2009-11-10 14:10  vweber

	* [r9183] cp_dbcsr_operations.F, qs_linres_current.F,
	  qs_linres_current_utils.F, qs_linres_issc_utils.F,
	  qs_linres_op.F, qs_operators_ao.F, qs_ot.F,
	  wfn_fitting_methods.F, xas_methods.F: merged set_up_op_sm and
	  allocate_w_matrix_blocks

2009-11-10 04:17  vondele

	* [r9182] cp2k_info.F: Automatic minor version update to 2.1.66

2009-11-09 23:56  tlaino

	* [r9180] atom_basis.F, atom_energy.F, atom_pseudo.F,
	  dbcsr_operations.F: prettify

2009-11-09 14:35  jgh

	* [r9179] atom_basis.F, atom_electronic_structure.F, atom_energy.F,
	  atom_fit.F, atom_pseudo.F, atom_utils.F: prettify atom routines

2009-11-09 13:18  jgh

	* [r9178] atom_basis.F, atom_electronic_structure.F, atom_energy.F,
	  atom_fit.F, atom_kind_orbitals.F, atom_output.F, atom_pseudo.F,
	  atom_types.F, atom_utils.F, input_cp2k_atom.F: Towards
	  unresticted atomic calculatins

2009-11-09 04:17  vondele

	* [r9177] cp2k_info.F: Automatic minor version update to 2.1.65

2009-11-08 14:07  jgh

	* [r9176] ai_coulomb_test.F: cosmetics

2009-11-08 12:19  marcella

	* [r9175] input_cp2k_dft.F, qs_loc_control.F, qs_loc_methods.F,
	  qs_loc_utils.F, qs_scf_post_gpw.F: if smearing is used,
	  localization and wannier centers are restricted to the subset of
	  MOs with integer occupation

2009-11-08 04:17  vondele

	* [r9174] cp2k_info.F: Automatic minor version update to 2.1.64

2009-11-07 04:17  vondele

	* [r9173] cp2k_info.F: Automatic minor version update to 2.1.63

2009-11-06 20:03  vondele

	* [r9172] hfx_energy_potential.F: remove useless comments

2009-11-06 15:33  vweber

	* [r9171] OBJECTDEFS, cp_dbcsr_cholesky.F, cp_dbcsr_diag.F,
	  qs_initial_guess.F: added interfaces dbcsr/scalapack

2009-11-06 15:22  urban

	* [r9170] dbcsr_operations.F: Bugfix for copy with sparsity
	  retainment.

2009-11-06 14:10  mguidon

	* [r9169] realspace_grid_types.F: Add missing OpenMP variable scope
	  definition

2009-11-06 13:34  urban

	* [r9168] dbcsr_operations.F, qs_wf_history_methods.F: Retain
	  target matrix sparsity on matrix copy. Retains sparsity in the
	  wavefunction extrapolation. Adds several relevant regtests.

2009-11-06 09:48  krack

	* [r9167] dft_plus_u.F: Simplification and 20x speedup for Lowdin
	  (2 regtest reset)

2009-11-06 07:51  urban

	* [r9166] dbcsr_methods.F: Changes thread distribution to cover all
	  and not just local rows.

2009-11-06 04:17  vondele

	* [r9165] cp2k_info.F: Automatic minor version update to 2.1.62

2009-11-05 16:06  mguidon

	* [r9163] hfx_contract_block.F, hfx_contraction_methods.F: Added
	  preprocessor flags such that cp2k compiles faster when not used
	  with Libint.
	  Changed the generating scripts accordingly (/tools/hfx_tools).

2009-11-05 10:54  tlaino

	* [r9161] neb_utils.F: bug fix for climbing image NEB: never
	  consider boundary points

2009-11-05 09:45  ibethune

	* [r9160] realspace_grid_types.F: More OpenMP - additional speedup
	  in rs_pw_transfer

2009-11-05 09:21  vweber

	* [r9159] cp_dbcsr_operations.F, dbcsr_operations.F, dkh_main.F,
	  input_cp2k_dft.F, kg_scf.F, qs_core_hamiltonian.F,
	  qs_dftb_matrices.F, qs_operators_ao.F, qs_overlap.F, qs_scf.F,
	  rt_propagation_utils.F, scp_environment.F, se_core_matrix.F: get
	  rid of dbcsr_allocate_matrix, dbcsr_replicate_matrix_struct and
	  sparsity_id checks.
	  set eps to 1e-6 for linear response calculations (reset few
	  regs).

2009-11-05 09:18  krack

	* [r9158] dft_plus_u.F: Simplification and speedup

2009-11-05 08:44  urban

	* [r9157] dbcsr_operations.F, dbcsr_util.F: Speedups: bisection
	  search by column for block and faster fm<->dbcsr
	  conversion (fewer block lookups in dbcsr_complete_redistribute).

2009-11-05 04:17  vondele

	* [r9156] cp2k_info.F: Automatic minor version update to 2.1.61

2009-11-04 16:19  mguidon

	* [r9153] hfx_energy_potential.F, hfx_screening_methods.F,
	  hfx_types.F, input_cp2k_dft.F, qs_force.F, qs_ks_methods.F,
	  qs_scf.F, wfn_fitting_methods.F, wfn_fitting_types.F: Reanimated
	  the wavefunction fitting code. For my own sanity added 2
	  meaningless
	  regtests. Stills needs some refactoring.

2009-11-04 13:59  marcella

	* [r9152] qs_scf_post_gpw.F: bug fix

2009-11-04 09:09  vweber

	* [r9151] rt_propagation_methods.F: removed unused calls to the
	  pool (sm) and useless printing.

2009-11-04 08:04  krack

	* [r9150] dft_plus_u.F, input_constants.F, input_cp2k_dft.F,
	  input_cp2k_subsys.F: * Initial occupation with Lowdin enabled
	  * Method mulliken_block_diag removed
	  * Various bug fixes
	  * 4 regtests added for method Lowdin

2009-11-04 04:17  vondele

	* [r9149] cp2k_info.F: Automatic minor version update to 2.1.60

2009-11-03 16:41  urban

	* [r9148] cp_dbcsr_output.F, dbcsr_methods.F,
	  dbcsr_methods__nametype1__.template, dbcsr_methods_c_.F,
	  dbcsr_methods_d_.F, dbcsr_methods_s_.F, dbcsr_methods_z_.F,
	  dbcsr_operations.F, dbcsr_operations__nametype1__.template,
	  dbcsr_operations_c_.F, dbcsr_operations_d_.F,
	  dbcsr_operations_s_.F, dbcsr_operations_z_.F: Prettify, adds
	  another size 0 check, and adds optional row/column block
	  size output parameters to all block retrieval subroutines.

2009-11-03 14:25  ibethune

	* [r9147] realspace_grid_types.F: OpenMP for
	  rs_pw_transfer_distributed

2009-11-03 13:33  urban

	* [r9146] cp_dbcsr_output.F, dbcsr_methods.F, dbcsr_util.F:
	  Bugfixes: uninitialized memory use in output, and pointers to
	  matrices.
	  Stops memory leak in some parallel configurations.

2009-11-03 11:16  marcella

	* [r9143] hartree_local_methods.F, input_cp2k_dft.F,
	  qs_core_hamiltonian.F, qs_gspace_mixing.F, qs_initial_guess.F,
	  qs_rho0_methods.F, qs_rho0_types.F, qs_scf.F,
	  qs_scf_diagonalization.F, qs_scf_lanczos.F, qs_scf_methods.F,
	  qs_scf_types.F, realspace_grid_cube.F, scf_control_types.F,
	  xas_env_types.F, xas_methods.F, xas_tp_scf.F: some changes in the
	  defaulta of mixing, added subspace diagonalization as internal
	  loop

2009-11-03 10:27  vweber

	* [r9142] cp_dbcsr_operations.F, task_list_methods.F: preallocate
	  work array to avoid many reallocations in redistribute_matrix,
	  fixed matrix_type in copy_fm_to_dbcsr

2009-11-03 04:17  vondele

	* [r9141] cp2k_info.F: Automatic minor version update to 2.1.59

2009-11-02 15:34  urban

	* [r9140] dbcsr_methods.F: Bugfix: uninitialized variable usage
	  leading to crashes.

2009-11-02 13:51  urban

	* [r9139] cp_dbcsr_operations.F, dbcsr_operations.F, dbcsr_util.F:
	  Speedup: more efficient fm->dbcsr conversion of (anti)symmetric
	  matrices.

2009-11-02 11:43  ibethune

	* [r9138] fft_tools.F, pw_methods.F: Avoid overthreading when
	  nthreads > array dimensions

2009-11-02 10:25  urban

	* [r9137] dbcsr_methods.F: Bugfix: wrong logic.

2009-11-02 04:17  vondele

	* [r9136] cp2k_info.F: Automatic minor version update to 2.1.58

2009-11-01 04:17  vondele

	* [r9135] cp2k_info.F: Automatic minor version update to 2.1.57

2009-10-31 13:04  jgh

	* [r9134] atom_types.F, atom_utils.F: Bug fix for numeric exchange,
	  2 regtests reset

2009-10-31 04:17  vondele

	* [r9133] cp2k_info.F: Automatic minor version update to 2.1.56

2009-10-30 16:36  urban

	* [r9132] array_types.F, cp_dbcsr_operations.F, dbcsr_methods.F,
	  dbcsr_methods__nametype1__.template, dbcsr_methods_c_.F,
	  dbcsr_methods_d_.F, dbcsr_methods_s_.F, dbcsr_methods_z_.F,
	  dbcsr_types.F, dbcsr_util.F, qs_loc_utils.F, qs_operators_ao.F:
	  Better thread safety:
	  * makes compatibility routines thread-safe;
	  * threaded support for iterator;
	  * enhancements to array_types (safety checks), dbcsr_data_obj
	  (2-d data
	  areas)

2009-10-30 15:39  vweber

	* [r9131] btree__nametype1__k__nametype2__v.template,
	  btree_i8_k_cp2d_v.F, btree_i8_k_dp2d_v.F, btree_i8_k_i4_v.F,
	  btree_i8_k_sp2d_v.F, btree_i8_k_zp2d_v.F, core_ae.F,
	  cp_dbcsr_operations.F, dft_plus_u.F, dkh_main.F,
	  hfx_communication.F, kg_gpw_collocate_den.F,
	  kg_gpw_fm_mol_methods.F, kg_gpw_fm_mol_utils.F, kg_scf.F,
	  mulliken.F, preconditioner.F, qmmm_se_energy.F, qmmm_se_forces.F,
	  qs_collocate_density.F, qs_core_energies.F,
	  qs_core_hamiltonian.F, qs_dftb_coulomb.F, qs_dftb_matrices.F,
	  qs_elec_field.F, qs_fermi_contact.F, qs_geminals.F,
	  qs_integrate_potential.F, qs_ks_atom.F, qs_linres_atom_current.F,
	  qs_linres_current.F, qs_loc_utils.F, qs_moments.F,
	  qs_operators_ao.F, qs_rho_atom_methods.F, qs_scf_methods.F,
	  qs_spin_orbit.F, scp_hartree_1center.F, scp_nddo_utils.F,
	  se_fock_matrix_coulomb.F, se_fock_matrix_exchange.F,
	  task_list_methods.F, wfn_fitting_methods.F: replaced
	  dbcsr_get_block_node by dbcsr_get_block_p

2009-10-30 10:08  vweber

	* [r9130] cp_dbcsr_operations.F, dft_plus_u.F, dkh_main.F,
	  qs_gspace_mixing.F, qs_ks_methods.F, qs_scf_diagonalization.F,
	  wfn_fitting_methods.F: removed unnecessary copies + reset a reg.

2009-10-30 09:04  urban

	* [r9129] dbcsr_operations.F: Speedup: Preallocation in
	  dbcsr_distribute().

2009-10-30 04:17  vondele

	* [r9128] cp2k_info.F: Automatic minor version update to 2.1.55

2009-10-29 17:56  tlaino

	* [r9127] kg_scf.F, qs_linres_methods.F: prettify

2009-10-29 15:34  vweber

	* [r9125] dbcsr_operations.F, kg_scf.F, qs_force.F,
	  rt_propagation_utils.F: removed some printing

2009-10-29 15:29  vweber

	* [r9124] cp_dbcsr_operations.F, cp_dbcsr_output.F,
	  cp_matrix_utils.F, dbcsr_operations.F,
	  dbcsr_operations__nametype1__.template, dbcsr_operations_c_.F,
	  dbcsr_operations_d_.F, dbcsr_operations_s_.F,
	  dbcsr_operations_z_.F, dft_plus_u.F, ep_methods.F, ep_qs_types.F,
	  harris_force.F, harris_functional.F, hfx_derivatives.F,
	  hfx_energy_potential.F, hfx_helpers.F, kg_gpw_collocate_den.F,
	  kg_gpw_correction.F, kg_gpw_pw_env_methods.F,
	  kg_gpw_wf_history.F, kg_scf.F, kg_scf_post.F, mulliken.F,
	  qmmm_se_forces.F, qs_collocate_density.F, qs_core_energies.F,
	  qs_core_hamiltonian.F, qs_dftb_coulomb.F, qs_dftb_matrices.F,
	  qs_force.F, qs_geminals.F, qs_gspace_mixing.F,
	  qs_initial_guess.F, qs_integrate_potential.F,
	  qs_kpp1_env_methods.F, qs_ks_apply_restraints.F, qs_ks_atom.F,
	  qs_ks_methods.F, qs_linres_epr_ownutils.F, qs_linres_methods.F,
	  qs_mo_methods.F, qs_moments.F, qs_p_env_methods.F,
	  qs_rho_atom_methods.F, qs_rho_methods.F, qs_rho_types.F,
	  qs_scf.F, qs_scf_methods.F, qs_scf_post_gpw.F, qs_scf_post_se.F,
	  qs_scf_types.F, qs_wf_history_methods.F, qs_wf_history_types.F,
	  rt_propagation_methods.F, rt_propagation_utils.F,
	  s_square_methods.F, scp_hartree_1center.F, se_core_matrix.F,
	  se_fock_matrix.F, sparse_matrix_output.F, sparse_matrix_types.F,
	  stm_images.F, task_list_methods.F, xas_tp_scf.F, xc_pot_saop.F:
	  substitution sm -> dbcsr (9th step)

2009-10-29 10:46  urban

	* [r9123] dbcsr_operations.F: Speedup: faster FM->DBCSR conversion.

2009-10-29 10:09  urban

	* [r9121] cp_blacs_env.F: Speedup: Changes BLACS grids parameters
	  to optimize primarily for
	  common factors in process grid dimensions and secondarily for
	  "squareness". Now favors more columns over more rows.

2009-10-29 10:08  urban

	* [r9120] dbcsr_util.F: Speedup: Creates more even DBCSR
	  distributions.

2009-10-29 04:17  vondele

	* [r9119] cp2k_info.F: Automatic minor version update to 2.1.54

2009-10-28 15:18  krack

	* [r9118] atomic_kind_types.F, dft_plus_u.F, input_cp2k_subsys.F,
	  qs_gspace_mixing.F: Allow for special initial orbital occupations
	  with DFT+U

2009-10-28 11:54  tlaino

	* [r9116] motion_utils.F, thermostat_utils.F: bug fix for DOF
	  (single atoms, linear molecules): reset regtests

2009-10-28 04:17  vondele

	* [r9115] cp2k_info.F: Automatic minor version update to 2.1.53

2009-10-27 22:53  tlaino

	* [r9114] dbcsr_operations.F, kg_scf.F, qs_gspace_mixing.F,
	  qs_scf.F: prettify

2009-10-27 22:02  urban

	* [r9113] dbcsr_operations.F, dbcsr_util.F: Fixes wrong results due
	  to bad distribution when using processor grids
	  that have dimensions with several different factors.

2009-10-27 14:51  urban

	* [r9112] cp_dbcsr_operations.F: Removes outdated assertion (fixes
	  failing EP regtests).

2009-10-27 14:17  urban

	* [r9110] dbcsr_operations__nametype1__.template,
	  dbcsr_operations_c_.F, dbcsr_operations_d_.F,
	  dbcsr_operations_s_.F, dbcsr_operations_z_.F, dbcsr_util.F,
	  dbcsr_util__nametype1__.template, dbcsr_util_c_.F,
	  dbcsr_util_d_.F, dbcsr_util_s_.F, dbcsr_util_z_.F: Use correct
	  pointer array bounds when calling BLAS (should fix
	  the issues with ifort).

2009-10-27 10:30  vweber

	* [r9108] core_ppl.F, core_ppnl.F, cp_dbcsr_operations.F,
	  cp_ddapc.F, cp_matrix_utils.F, dbcsr_methods.F,
	  dbcsr_operations.F, dbcsr_operations__nametype1__.template,
	  dbcsr_operations_c_.F, dbcsr_operations_d_.F,
	  dbcsr_operations_s_.F, dbcsr_operations_z_.F, dbcsr_types.F,
	  dft_plus_u.F, dkh_main.F, ep_methods.F, et_coupling.F,
	  harris_force.F, harris_functional.F, hfx_communication.F,
	  hfx_energy_potential.F, kg_environment_methods.F, kg_force.F,
	  kg_gpw_collocate_den.F, kg_gpw_correction.F,
	  kg_gpw_fm_mol_methods.F, kg_gpw_fm_mol_utils.F,
	  kg_gpw_wf_history.F, kg_scf.F, lowdin.F, md_vel_utils.F,
	  molecular_states.F, mulliken.F, preconditioner.F,
	  qmmm_se_energy.F, qs_conductivity.F, qs_core_energies.F,
	  qs_core_hamiltonian.F, qs_dftb_coulomb.F, qs_dftb_matrices.F,
	  qs_diis.F, qs_energy.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_force.F, qs_geminals.F,
	  qs_gspace_mixing.F, qs_initial_guess.F, qs_integrate_potential.F,
	  qs_kpp1_env_methods.F, qs_kpp1_env_types.F, qs_ks_atom.F,
	  qs_ks_methods.F, qs_linres_epr_ownutils.F, qs_linres_epr_utils.F,
	  qs_linres_methods.F, qs_linres_module.F, qs_linres_nmr_utils.F,
	  qs_loc_methods.F, qs_loc_utils.F, qs_matrix_pools.F,
	  qs_mo_methods.F, qs_moments.F, qs_operators_ao.F,
	  qs_ot_eigensolver.F, qs_p_env_methods.F, qs_p_env_types.F,
	  qs_pdos.F, qs_rho_methods.F, qs_scf.F, qs_scf_diagonalization.F,
	  qs_scf_methods.F, qs_scf_post_gpw.F, qs_scf_post_se.F,
	  qs_tddfpt_eigensolver.F, qs_tddfpt_module.F, qs_tddfpt_utils.F,
	  qs_wf_history_methods.F, qs_wf_history_types.F,
	  rt_make_propagators.F, rt_propagation_methods.F,
	  rt_propagation_output.F, rt_propagation_types.F,
	  rt_propagation_utils.F, rt_propagator_init.F,
	  scp_hartree_1center.F, se_core_matrix.F, se_fock_matrix.F,
	  wfn_fitting_methods.F, xas_methods.F, xas_restart.F,
	  xas_tp_scf.F, xc_pot_saop.F: substitution sm -> dbcsr (8th step),
	  reset regs, fix out of mems

2009-10-27 04:17  vondele

	* [r9107] cp2k_info.F: Automatic minor version update to 2.1.52

2009-10-26 20:18  urban

	* [r9106] array_types.F, cp_dbcsr_operations.F, dbcsr_methods.F,
	  dbcsr_operations.F, dbcsr_util.F,
	  dbcsr_util__nametype1__.template, dbcsr_util_c_.F,
	  dbcsr_util_d_.F, dbcsr_util_s_.F, dbcsr_util_z_.F,
	  preconditioner.F, qs_initial_guess.F: New features and
	  sm_fm_multiply bugfix:
	  * addition into existing matrix upon multiplication
	  (C=beta*C+alpha*A*B);
	  * optional sparsity enforcement for product matrix in
	  multiplication;
	  * blocks of any matrix (A, B, C) can be transposed in
	  multiplication;
	  * limits scaling of matrix to specified (non-blocked) column;
	  * native DBCSR implementation of sm_fm_multiplication (fixes
	  recent bugs);
	  * native DBCSR implementation of sm_plus_fm_fm_t (not yet turned
	  on);
	  * moves some subroutines from dbcsr_util to dbcsr_operations.

2009-10-26 20:16  urban

	* [r9105] qs_operators_ao.F: Bugfix: unitialized pointer use.

2009-10-26 09:53  ibethune

	* [r9104] fft_tools.F: Added __HAS_NO_OMP_3 define which should be
	  used with compilers that do not support OpenMP 3.0 (only needed
	  if compiling the code for SMP)

2009-10-26 06:56  tlaino

	* [r9103] ewalds_multipole_debug.F: fix wrong index (Vittorio) +
	  implicit none in all definitions

2009-10-26 04:17  vondele

	* [r9102] cp2k_info.F: Automatic minor version update to 2.1.51

2009-10-25 04:17  vondele

	* [r9097] cp2k_info.F: Automatic minor version update to 2.1.50

2009-10-24 17:06  marcella

	* [r9096] OBJECTDEFS, atom_kind_orbitals.F, atomic_kind_types.F,
	  cp_control_types.F, cp_control_utils.F, hartree_local_2centers.F,
	  hartree_local_3centers.F, input_cp2k_dft.F, pw_env_methods.F,
	  qs_core_hamiltonian.F, qs_gapw_densities.F,
	  qs_kpp1_env_methods.F, qs_ks_methods.F, qs_linres_epr_nablavks.F,
	  qs_linres_methods.F, qs_neighbor_lists.F, qs_rho0_ggrid.F,
	  qs_rho0_methods.F, qs_rho0_types.F: getting rid of full gapw

2009-10-24 03:17  vondele

	* [r9094] cp2k_info.F: Automatic minor version update to 2.1.49

2009-10-23 23:28  tlaino

	* [r9093] force_fields_all.F, force_fields_input.F,
	  input_cp2k_mm.F, mol_force.F: completing the implementation of
	  IMPROPERS (possibility to define them in the input file with a
	  proper section); added relevant comments and regtests (Louis).

2009-10-23 13:47  ibethune

	* [r9092] fft_tools.F, pw_methods.F: Improved OpenMP for parallel
	  FFT

2009-10-23 09:56  krack

	* [r9091] distribution_optimize.F, qs_initial_guess.F,
	  qs_ot_minimizer.F, qs_ot_types.F, qs_scf.F: * Keep iter_delta in
	  "just_energy" SCF iteration steps instead of setting it to 1.0.
	  * SCF energy change printed only between cycles with KS matrix
	  updates
	  * cosmetics

2009-10-23 03:17  vondele

	* [r9090] cp2k_info.F: Automatic minor version update to 2.1.48

2009-10-22 12:08  tlaino

	* [r9089] input_cp2k_motion.F, md_run.F, md_vel_utils.F: Added
	  ANGVEL_TOL to remove angular velocities during MD + regtest

2009-10-22 08:04  tlaino

	* [r9088] input_cp2k_motion.F, md_run.F, md_vel_utils.F,
	  simpar_methods.F, simpar_types.F: comvel_tol has no default: the
	  rescaling of comvel is applied only if the keyword is present
	  (not if the value is larger than 0.0 .. so one can specify 0.0 as
	  well as a possible value)

2009-10-22 07:30  tlaino

	* [r9087] pw_methods.F: prettify

2009-10-22 07:30  tlaino

	* [r9086] md_conserved_quantities.F: indent code

2009-10-22 07:30  tlaino

	* [r9085] md_vel_utils.F: remove unused pointer

2009-10-22 03:17  vondele

	* [r9084] cp2k_info.F: Automatic minor version update to 2.1.47

2009-10-21 15:25  vondele

	* [r9083] cg_utils.F: fix typo

2009-10-21 14:18  ibethune

	* [r9082] pw_grids.F: Bugfix: take care of the non-parallel case.

2009-10-21 10:38  ibethune

	* [r9081] pw_grid_types.F, pw_grids.F, pw_methods.F: More efficient
	  memory access pattern for MPI/OMP parallel FFT

2009-10-21 03:17  vondele

	* [r9080] cp2k_info.F: Automatic minor version update to 2.1.46

2009-10-20 15:16  vondele

	* [r9078] ai_moments.F: cossin: Fixes a that might trigger for the
	  berry phase dipole

2009-10-20 09:35  krack

	* [r9076] atom_kind_orbitals.F: Release modulo 2 constraint for the
	  redistribution of the electrons as requested
	  for in the initial atomic guess in the case of spin polarised
	  calculations. The
	  affected regtest inputs are adapted to give the same numbers. ie.
	  the unphysical
	  initial occupations still occur, but the final scaling step
	  ensures a proper
	  electron count anyway.

2009-10-20 03:17  vondele

	* [r9074] cp2k_info.F: Automatic minor version update to 2.1.45

2009-10-19 13:15  krack

	* [r9073] dft_plus_u.F: Add optional printout for DFT+U method
	  Mulliken_charges

2009-10-19 11:57  krack

	* [r9072] dft_plus_u.F, input_cp2k_dft.F: Enhance printout for
	  DFT+U and avoid printout duplications. Reduce default
	  printout -> QS_SCF 0

2009-10-19 11:00  ibethune

	* [r9071] fft_tools.F: Fix: some variables missing from OpenMP data
	  scope clauses

2009-10-19 09:42  krack

	* [r9069] dft_plus_u.F, input_constants.F, input_cp2k_dft.F: Enable
	  another DFT+U variant

2009-10-19 03:17  vondele

	* [r9068] cp2k_info.F: Automatic minor version update to 2.1.44

2009-10-18 19:26  tlaino

	* [r9067] topology_gromos.F: bug fix

2009-10-18 03:17  vondele

	* [r9066] cp2k_info.F: Automatic minor version update to 2.1.43

2009-10-17 19:11  tlaino

	* [r9065] topology.F, topology_amber.F, topology_generate_util.F:
	  Allowing MOL_SET with AMBER topology

2009-10-17 16:08  jgh

	* [r9064] input_cp2k_dft.F, qs_scf_post_gpw.F: Cube file output for
	  electrical fields

2009-10-17 16:08  jgh

	* [r9063] ai_geminals.F: Speedup for geminal integrals

2009-10-17 03:17  vondele

	* [r9062] cp2k_info.F: Automatic minor version update to 2.1.42

2009-10-16 16:34  tlaino

	* [r9061] atoms_input.F, input_cp2k_subsys.F, topology.F,
	  topology_amber.F, topology_cif.F, topology_connectivity_util.F,
	  topology_gromos.F, topology_pdb.F, topology_psf.F,
	  topology_types.F, topology_xtl.F, topology_xyz.F: refactoring and
	  bug fixes (assignment element for different topology formats: now
	  the behavior is the same independently of the input format)

2009-10-16 15:16  krack

	* [r9060] dft_plus_u.F, input_cp2k_dft.F: Allow to monitor the
	  relevant occupation numbers in DFT+U runs

2009-10-16 12:35  jgh

	* [r9058] OBJECTDEFS, ai_geminals.F, atomic_kind_types.F,
	  basis_set_types.F, hfx_ri_gemopt.F, hfx_ri_methods.F,
	  input_cp2k_atom.F, input_cp2k_dft.F, input_cp2k_subsys.F,
	  input_cp2k_xc.F, qs_geminals.F, qs_scf_post_gpw.F: Optimization
	  of geminals

2009-10-16 03:17  vondele

	* [r9057] cp2k_info.F: Automatic minor version update to 2.1.41

2009-10-15 12:08  urban

	* [r9056] cp_dbcsr_operations.F, dbcsr_operations.F: Speedup of
	  FM->DBCSR conversion, including option to retain the current
	  sparsity of target DBCSR matrix.

2009-10-15 03:17  vondele

	* [r9054] cp2k_info.F: Automatic minor version update to 2.1.40

2009-10-14 03:17  vondele

	* [r9052] cp2k_info.F: Automatic minor version update to 2.1.39

2009-10-13 19:35  vondele

	* [r9051] environment.F: improve Global print level output

2009-10-13 19:21  vondele

	* [r9050] machine.F, machine_absoft.F, machine_aix.F,
	  machine_dec.F, machine_g95.F, machine_gfortran.F,
	  machine_intel.F, machine_irix.F, machine_nag.F, machine_pgi.F,
	  machine_sun.F, machine_sx.F, machine_t3e.F, machine_xt3.F,
	  machine_xt5.F: provide a standard form for m_datum

2009-10-13 12:57  tlaino

	* [r9048] input_cp2k_motion.F, motion_utils.F, thermostat_utils.F:
	  bug fix when computing degrees of freedom for linear molecules (2
	  atoms or more): additional corrections to DOFs maybe required in
	  the future. Reset quite few regs. Bug reported by Marcel.

2009-10-13 11:21  urban

	* [r9047] dbcsr_util.F, lib/fftw3_lib.F: Compilation/cosmetic
	  fixes:
	  * Adds missing variable data-sharing attribute declaration in
	  OpenMP
	  parallel section.
	  * Removes spurious warnings in several routines.

2009-10-13 09:25  vweber

	* [r9044] OBJECTDEFS, core_ppl.F, core_ppnl.F,
	  cp_dbcsr_operations.F, cp_dbcsr_output.F, cp_ddapc.F,
	  cp_sm_fm_interactions.F, dbcsr_methods.F, dbcsr_operations.F,
	  dbcsr_operations__nametype1__.template, dbcsr_operations_c_.F,
	  dbcsr_operations_d_.F, dbcsr_operations_s_.F,
	  dbcsr_operations_z_.F, dbcsr_types.F, dbcsr_util.F, dft_plus_u.F,
	  et_coupling.F, et_coupling_types.F, harris_env_types.F,
	  harris_force.F, harris_functional.F, hfx_communication.F,
	  hfx_derivatives.F, hfx_energy_potential.F, molecular_states.F,
	  mulliken.F, preconditioner.F, preconditioner_types.F,
	  qmmm_se_energy.F, qs_collocate_density.F, qs_conductivity.F,
	  qs_core_energies.F, qs_core_hamiltonian.F, qs_dftb_coulomb.F,
	  qs_dftb_matrices.F, qs_diis.F, qs_elec_field.F,
	  qs_fermi_contact.F, qs_force.F, qs_gspace_mixing.F,
	  qs_initial_guess.F, qs_integrate_potential.F,
	  qs_kpp1_env_methods.F, qs_ks_apply_restraints.F, qs_ks_atom.F,
	  qs_ks_methods.F, qs_ks_qmmm_types.F, qs_linres_atom_current.F,
	  qs_linres_current.F, qs_linres_current_utils.F,
	  qs_linres_epr_ownutils.F, qs_linres_issc_utils.F,
	  qs_linres_methods.F, qs_linres_op.F, qs_linres_types.F,
	  qs_loc_methods.F, qs_loc_types.F, qs_loc_utils.F,
	  qs_mo_methods.F, qs_moments.F, qs_operators_ao.F, qs_ot.F,
	  qs_ot_eigensolver.F, qs_ot_minimizer.F, qs_ot_scf.F,
	  qs_ot_types.F, qs_overlap.F, qs_p_env_types.F, qs_pdos.F,
	  qs_rho_methods.F, qs_scf.F, qs_scf_diagonalization.F,
	  qs_scf_post_gpw.F, qs_scf_post_se.F, qs_spin_orbit.F,
	  qs_tddfpt_module.F, qs_wf_history_methods.F,
	  rt_propagation_methods.F, rt_propagation_output.F,
	  s_square_methods.F, scp_environment.F, scp_environment_types.F,
	  se_core_matrix.F, se_fock_matrix.F, se_fock_matrix_coulomb.F,
	  sparse_matrix_output.F, sparse_matrix_types.F,
	  task_list_methods.F, timings.F, xas_env_types.F, xas_methods.F,
	  xas_tp_scf.F, xc_pot_saop.F: substitution sm -> dbcsr (7th step)

2009-10-13 09:03  vondele

	* [r9043] task_list_methods.F: further cleanups and speedups

2009-10-13 08:21  ibethune

	* [r9042] fft_tools.F, lib/fft_lib.F, lib/fft_plan.F,
	  lib/fftw3_lib.F, pw_methods.F: Added OpenMP directives to
	  parallel FFT (FFTW3 and FFT transposes)

2009-10-13 07:40  urban

	* [r9041] qs_operators_ao.F: Use thread-safe calls to get data
	  block in an OpenMP environment.

2009-10-13 03:17  vondele

	* [r9040] cp2k_info.F: Automatic minor version update to 2.1.38

2009-10-12 19:21  vondele

	* [r9039] message_passing.F, task_list_methods.F: cleanup and
	  speedup of get_current_loads

2009-10-12 15:27  tlaino

	* [r9038] input_constants.F, input_cp2k_mm.F, mol_force.F: extra
	  kind of BEND term : it is a mixture of the bend term (sixth order
	  series) and stretch-bend interaction, both from the MM3 force
	  field of Allinger (Louis)

2009-10-12 13:42  urban

	* [r9037] dbcsr_operations.F: Bugfix: Non-square process grid
	  multiplication.

2009-10-12 12:49  mguidon

	* [r9035] hfx_load_balance_methods.F, message_passing.F:
	  Parallelized initial guess of atomic block distribution

2009-10-12 12:07  vondele

	* [r9034] preconditioner.F: modify preconditioners that should not
	  directly rely on the energy level of the homo. While energy
	  differences are meaningful (energy_gap), absolute values are not.
	  This affects 43 regtests. Preconditioner construction now does
	  not need to compute subspace eigenvalues as a result, which
	  speeds up preconditioner generation.

2009-10-12 03:17  vondele

	* [r9033] cp2k_info.F: Automatic minor version update to 2.1.37

2009-10-11 03:17  vondele

	* [r9032] cp2k_info.F: Automatic minor version update to 2.1.36

2009-10-10 21:32  krack

	* [r9031] timings.F: bug fix: use the right timer entry for
	  adaptive format and keep printout
	  readable by enforcing at least one blank between columns

2009-10-10 07:14  vondele

	* [r9030] preconditioner.F: remove useless interface

2009-10-10 06:20  vondele

	* [r9029] preconditioner.F: clean up white space

2009-10-10 03:17  vondele

	* [r9028] cp2k_info.F: Automatic minor version update to 2.1.35

2009-10-09 03:17  vondele

	* [r9027] cp2k_info.F: Automatic minor version update to 2.1.34

2009-10-08 14:11  fschiff

	* [r9026] colvar_methods.F, colvar_types.F, input_cp2k_colvar.F:
	  possibility to avoid calculation of distances in pbc

2009-10-08 10:24  vondele

	* [r9025] timings.F: adjust format of the timings dynamically for
	  longer runs

2009-10-08 03:17  vondele

	* [r9024] cp2k_info.F: Automatic minor version update to 2.1.33

2009-10-07 14:33  krack

	* [r9023] qs_mo_types.F: HOMO-LUMO gap printout (diag.)

2009-10-07 03:17  vondele

	* [r9022] cp2k_info.F: Automatic minor version update to 2.1.32

2009-10-06 15:03  mguidon

	* [r9021] OBJECTDEFS, hfx_derivatives.F, hfx_energy_potential.F,
	  hfx_libint_interface.F, hfx_libint_wrapper.F,
	  hfx_libint_wrapper_types.F, hfx_pair_list_methods.F,
	  hfx_screening_methods.F, hfx_types.F: Refactored interface to
	  Libint library. Disentangle ISO_C_BINDING capabilities
	  from compiler. Makes it possible to use different compiler
	  versions of the same company
	  that have different ISO_C_BINDING support. In addition it is now
	  easily possible
	  to use higher angular momenta than what is provided with default
	  Libint settings. See
	  /tools/hfx_tools/libint_tools/README_LIBINT for more information.

2009-10-06 12:44  tlaino

	* [r9019] atom_kind_orbitals.F: setting to -1 IO unit when not
	  present..

2009-10-06 12:43  tlaino

	* [r9018] qs_initial_guess.F: simplify logic

2009-10-06 11:08  krack

	* [r9016] qs_initial_guess.F: prettified

2009-10-06 11:07  krack

	* [r9015] atom_output.F, qs_initial_guess.F: Allow for more output
	  concerning the atomic guess

2009-10-06 08:02  krack

	* [r9013] hfx_libint_wrapper.F: Enable the use of a libint library
	  compiled for larger l values

2009-10-06 03:17  vondele

	* [r9012] cp2k_info.F: Automatic minor version update to 2.1.31

2009-10-05 10:36  tlaino

	* [r9011] input_cp2k_mm.F: fix typo (Louis Vanduyfhuys)

2009-10-02 03:17  vondele

	* [r9010] cp2k_info.F: Automatic minor version update to 2.1.27

2009-10-01 03:18  vondele

	* [r9008] cp2k_info.F: Automatic minor version update to 2.1.26

2009-09-30 03:17  vondele

	* [r9006] cp2k_info.F: Automatic minor version update to 2.1.25

2009-09-29 07:27  tlaino

	* [r8997] thermostat_utils.F: removing get_nhc_temperature not used
	  anymore

2009-09-29 07:19  tlaino

	* [r8996] input_constants.F: irrelevant changes

2009-09-29 03:17  vondele

	* [r8995] cp2k_info.F: Automatic minor version update to 2.1.24

2009-09-28 21:48  marcella

	* [r8993] OBJECTDEFS, bibliography.F, gle_system_dynamics.F,
	  gle_system_types.F, input_constants.F, input_cp2k_check.F,
	  input_cp2k_restarts.F, input_cp2k_subsys.F,
	  input_cp2k_thermostats.F, thermostat_methods.F,
	  thermostat_types.F, thermostat_utils.F: Langevin equation with
	  colored noise for constant temperature MD

2009-09-28 15:41  marcella

	* [r8991] qs_gspace_mixing.F, qs_scf_post_gpw.F: bug fix : smearing
	  and G-space mixing working with LSD

2009-09-28 03:17  vondele

	* [r8990] cp2k_info.F: Automatic minor version update to 2.1.23

2009-09-27 03:17  vondele

	* [r8989] cp2k_info.F: Automatic minor version update to 2.1.22

2009-09-26 07:19  marcella

	* [r8988] input_cp2k_subsys.F: removed unused stuff

2009-09-26 03:17  vondele

	* [r8987] cp2k_info.F: Automatic minor version update to 2.1.21

2009-09-25 10:26  tlaino

	* [r8984] input_cp2k_motion.F: added units for COMVEL_TOL. fix
	  typo.

2009-09-25 08:40  marcella

	* [r8977] atom_kind_orbitals.F: pretty

2009-09-25 08:35  marcella

	* [r8974] atom_kind_orbitals.F, atomic_kind_types.F,
	  input_cp2k_subsys.F, qs_initial_guess.F, realspace_grid_cube.F:
	  this gives the possibility to redistribute the electrons among
	  the atomic orbitals
	  while generating the first density matrix for scf_guess ATOMIC;
	  might
	  be useful for charged systems, and systems with spatially
	  localized spin polarization

2009-09-25 03:17  vondele

	* [r8973] cp2k_info.F: Automatic minor version update to 2.1.20

2009-09-24 03:17  vondele

	* [r8972] cp2k_info.F: Automatic minor version update to 2.1.19

2009-09-23 03:17  vondele

	* [r8971] cp2k_info.F: Automatic minor version update to 2.1.18

2009-09-22 21:34  tlaino

	* [r8970] atomic_kind_types.F, atoms_input.F: Fix error conditions
	  and messages.

2009-09-22 13:56  urban

	* [r8969] dbcsr_operations__nametype1__.template,
	  dbcsr_operations_c_.F, dbcsr_operations_d_.F,
	  dbcsr_operations_s_.F, dbcsr_operations_z_.F: Bugfix: Fixes
	  misplaced assertion in block retrieval.

2009-09-22 03:18  vondele

	* [r8968] cp2k_info.F: Automatic minor version update to 2.1.17

2009-09-21 15:38  urban

	* [r8967] cp_dbcsr_operations.F,
	  dbcsr_operations__nametype1__.template, dbcsr_operations_c_.F,
	  dbcsr_operations_d_.F, dbcsr_operations_s_.F,
	  dbcsr_operations_z_.F: Retain SM structure upon reallocation from
	  DBCSR.
	  dbcsr_get_block() ignores zero-sizes requests

2009-09-21 03:17  vondele

	* [r8966] cp2k_info.F: Automatic minor version update to 2.1.16

2009-09-20 03:17  vondele

	* [r8965] cp2k_info.F: Automatic minor version update to 2.1.15

2009-09-19 03:17  vondele

	* [r8964] cp2k_info.F: Automatic minor version update to 2.1.14

2009-09-18 15:39  urban

	* [r8963] cp_dbcsr_operations.F: Fix for switched logic.

2009-09-18 14:24  urban

	* [r8962] cp_dbcsr_operations.F: Quiets spurious warnings.

2009-09-18 14:23  urban

	* [r8961] cp_dbcsr_operations.F, dbcsr_operations.F: Zeroes new
	  allocation and finalizes temporary matrix to ensure a valid
	  index.

2009-09-18 12:47  mguidon

	* [r8959] hfx_libint_interface.F: Bug fix screening forces (Thanks
	  Matthias)

2009-09-18 03:19  vondele

	* [r8958] cp2k_info.F: Automatic minor version update to 2.1.13

2009-09-17 22:37  tlaino

	* [r8957] ai_angmom.F, ai_coulomb.F, ai_coulomb_test.F,
	  ai_derivatives.F, ai_geminals.F, ai_moments.F, ai_onecenter.F,
	  ai_verfc.F, core_ae.F, cp_fm_diag.F, cp_log_handling.F,
	  cp_parser_methods.F, hartree_local_3centers.F,
	  qs_all_potential.F, qs_geminals.F, qs_moments.F,
	  qs_operators_ao.F, qs_rho0_methods.F, rd_amber_section_1.f90,
	  scp_dispersion.F, scp_hartree_1center.F, topology_amber.F:
	  removing more unused dummy arguments + cleaning

2009-09-17 15:05  urban

	* [r8956] cp_dbcsr_operations.F, dbcsr_operations.F,
	  preconditioner.F, qs_initial_guess.F: Matrix multiplication to be
	  limited to a submatrix (only a specified range
	  of rows or columns is multiplied).

2009-09-17 08:16  ibethune

	* [r8955] lib/fftw3_lib.F: Bugfix: FFTW3 now generates plans with
	  SSE (if available) by default as originally intended. Reset
	  several regtests.

2009-09-17 05:27  tlaino

	* [r8954] constraint.F, constraint_3x3.F, constraint_4x6.F,
	  constraint_vsite.F: removing entire set (excluding cp_error_type)
	  of unused dummy arg from constraint* modules.

2009-09-17 03:17  vondele

	* [r8953] cp2k_info.F: Automatic minor version update to 2.1.12

2009-09-16 22:58  tlaino

	* [r8952] input_cp2k_check.F, input_cp2k_free_energy.F,
	  input_cp2k_restarts.F, metadynamics.F, metadynamics_types.F,
	  metadynamics_utils.F: making comments more informative ;-)

2009-09-16 17:35  vondele

	* [r8951] input_cp2k_check.F, input_cp2k_free_energy.F,
	  input_cp2k_restarts.F, metadynamics.F, metadynamics_types.F,
	  metadynamics_utils.F: remove uninformative comments

2009-09-16 15:45  tlaino

	* [r8950] input_cp2k_check.F, input_cp2k_free_energy.F,
	  input_cp2k_restarts.F, metadynamics.F, metadynamics_types.F,
	  metadynamics_utils.F: adaptive hills in metadynamics (Rachel)

2009-09-16 07:19  vondele

	* [r8948] constraint.F, constraint_4x6.F: remove unused dummy arg

2009-09-16 03:17  vondele

	* [r8947] cp2k_info.F: Automatic minor version update to 2.1.11

2009-09-15 03:18  vondele

	* [r8946] cp2k_info.F: Automatic minor version update to 2.1.10

2009-09-14 19:16  urban

	* [r8945] cp_dbcsr_operations.F: Bugfix: non-scalapack FM-to-DBCSR
	  conversion.

2009-09-14 03:17  vondele

	* [r8944] cp2k_info.F: Automatic minor version update to 2.1.9

2009-09-13 03:17  vondele

	* [r8943] cp2k_info.F: Automatic minor version update to 2.1.8

2009-09-12 15:56  vondele

	* [r8942] mode_selective.F: remove unused dummy arguments

2009-09-12 15:44  vondele

	* [r8940] atom.F, barostat_types.F, cp2k_runs.F,
	  cp_subsys_methods.F, csvr_system_mapping.F, csvr_system_types.F,
	  distribution_methods.F, environment.F, extended_system_init.F,
	  extended_system_mapping.F, fft_tools.F, fist_force.F,
	  fist_pol_scf.F, library_tests.F, preconditioner.F,
	  qmmm_se_forces.F, qs_mo_methods.F, qs_ot_scf.F, qs_pdos.F,
	  qs_scf.F, qs_scf_diagonalization.F, qs_scf_post_gpw.F,
	  qs_scf_post_se.F, scp_nddo_utils.F, se_fock_matrix.F,
	  se_fock_matrix_dbg.F, topology.F, topology_connectivity_util.F,
	  topology_constraint_util.F, topology_coordinate_util.F,
	  topology_generate_util.F, topology_pdb.F, topology_psf.F,
	  xas_methods.F, xas_tp_scf.F: remove unused dummy arg para_env

2009-09-12 15:41  krack

	* [r8939] cp2k_runs.F: CP2K version and year tag added to XML dump
	  for automatic manual generation

2009-09-12 14:42  vondele

	* [r8938] library_tests.F, md_energies.F, thermal_region_utils.F:
	  remove unused dummy arguments

2009-09-12 14:34  vondele

	* [r8937] semi_empirical_int_debug.F: remove unused variables

2009-09-12 09:23  vondele

	* [r8936] cell_types.F: remove unused dummy arguments

2009-09-12 03:17  vondele

	* [r8935] cp2k_info.F: Automatic minor version update to 2.1.7

2009-09-11 18:59  vondele

	* [r8934] cp2k_runs.F, ep_types.F, f77_interface.F,
	  force_env_types.F, global_types.F, mc_control.F, mc_run.F:
	  cleaning unused arguments

2009-09-11 17:59  vondele

	* [r8933] cp_log_handling.F: fix too short fmt string

2009-09-11 03:17  vondele

	* [r8932] cp2k_info.F: Automatic minor version update to 2.1.6

2009-09-10 14:27  urban

	* [r8931] dbcsr_util.F: Bugfix: fix divide-by-0 (now correctly
	  handles zero-sized array when
	  creating blocks of an array).

2009-09-10 13:49  fschiff

	* [r8930] rt_matrix_exp.F: speed up

2009-09-10 09:14  vondele

	* [r8929] cp2k_info.F: Automatic minor version update to 2.1.5

2009-09-10 09:11  mguidon

	* [r8928] hfx_derivatives.F, hfx_energy_potential.F, hfx_types.F:
	  Hide memory leak at a place where nobody can see it

2009-09-10 08:38  fschiff

	* [r8927] rt_propagation_output.F: bug fix

2009-09-09 12:24  urban

	* [r8926] cp_dbcsr_operations.F, dbcsr_operations.F, dbcsr_util.F:
	  Adds copy_dbcsr_to_fm() as emulation of copy_sm_to_fm().

2009-09-09 12:06  urban

	* [r8925] dbcsr_operations__nametype1__.template,
	  dbcsr_operations_c_.F, dbcsr_operations_d_.F,
	  dbcsr_operations_s_.F, dbcsr_operations_z_.F: Bugfix: removes
	  extraneous data copy

2009-09-09 09:04  fschiff

	* [r8924] integrator.F, rt_propagation_output.F: assert for
	  nonconverged EMD, m_flush for output

2009-09-09 07:56  vondele

	* [r8923] input_cp2k.F: make FLUSH_SHOULD_FLUSH by default true

2009-09-09 04:36  vondele

	* [r8922] cp2k_info.F: Automatic minor version update to 2.1.4

2009-09-09 04:36  vondele

	* [r8921] cp2k_info.F: Automatic minor version update to 2.1.

2009-09-08 14:26  vweber

	* [r8920] cp_dbcsr_operations.F, dbcsr_methods.F,
	  dbcsr_operations.F: fix bug + new routines

2009-09-08 13:38  vondele

	* [r8919] cp2k_info.F: Automatic minor version update to 2.1.2

2009-09-08 13:35  vondele

	* [r8918] cp2k_info.F: prepare for nightly minor version update

2009-09-08 13:33  urban

	* [r8917] cp_dbcsr_operations.F, dbcsr_operations.F, dbcsr_util.F:
	  Implements a redistribution of a dbcsr matrix to any distribution
	  that is
	  compatible with the global matrix row and column dimensions.

2009-09-08 07:14  tlaino

	* [r8916] cell_types.F, topology.F: simplify

2009-09-08 00:07  tlaino

	* [r8915] cell_types.F, topology.F: bug fix for multiple_unit_cell
	  + 1 regtest

2009-09-08 00:07  tlaino

	* [r8914] cg_utils.F: added missing recursive specifications +
	  avoid possible division by zero

2009-09-07 23:33  tlaino

	* [r8913] cp_dbcsr_operations.F: prettify. By the way: two regtests
	  are failing since a couple of days: h2o_ot_precond_13.inp and
	  no_ot_precond_13.inp with an out of bounds.. [check routine
	  dbcsr_util.F]

2009-09-07 18:23  vondele

	* [r8912] cp_fm_types.F, powell.F, ps_wavelet_fft3d.F,
	  se_fock_matrix.F: remove bogus labels

2009-09-07 18:06  vondele

	* [r8911] constraint.F, constraint_4x6.F, cp2k_runs.F,
	  force_fields.F, free_energy_methods.F, gopt_f77_methods.F,
	  integrator_utils.F, mc_ensembles.F, mc_misc.F, mc_moves.F,
	  mc_run.F, mc_types.F, md_run.F, md_vel_utils.F,
	  mixed_environment.F, neb_io.F, neb_methods.F, neb_utils.F,
	  pint_types.F, qmmm_gpw_energy.F, qmmm_gpw_forces.F,
	  qs_linres_issc_utils.F, qs_linres_module.F, qs_scf_post_se.F,
	  qs_tddfpt_eigensolver.F, qs_tddfpt_utils.F, rt_propagation.F,
	  xas_methods.F: clean some unused dummy arguments

2009-09-04 20:51  vondele

	* [r8910] md_run.F, rt_propagation.F: Fix an EMD restart bug after
	  a should-stop.

2009-09-04 15:05  vweber

	* [r8909] dbcsr_methods__nametype1__.instantiation,
	  dbcsr_methods__nametype1__.template, dbcsr_methods_c_.F,
	  dbcsr_methods_d_.F, dbcsr_methods_s_.F, dbcsr_methods_z_.F:
	  template for dbcsr_methods

2009-09-04 13:33  vweber

	* [r8908] cp_dbcsr_operations.F: interface for the product dbcsr
	  times fm

2009-09-04 11:36  urban

	* [r8907] dbcsr_operations__nametype1__.template,
	  dbcsr_operations_c_.F, dbcsr_operations_d_.F,
	  dbcsr_operations_s_.F, dbcsr_operations_z_.F: Avoids NAG bug with
	  pointer redirects.

2009-09-04 11:12  urban

	* [r8906] cp_dbcsr_operations.F: Fixes memory leak in fm->dbcsr
	  copy subroutine.

2009-09-04 11:09  vweber

	* [r8905] dbcsr_operations.F: cleaning

2009-09-04 09:24  urban

	* [r8904] cp_dbcsr_operations.F: Adds copy_fm_to_dbcsr() as
	  emulation of copy_fm_to_sm.

2009-09-04 09:07  urban

	* [r8903] dbcsr_operations.F,
	  dbcsr_operations__nametype1__.template, dbcsr_operations_c_.F,
	  dbcsr_operations_d_.F, dbcsr_operations_s_.F,
	  dbcsr_operations_z_.F, dbcsr_util.F: Expands get/put block
	  capabilities of DBCSR matrices.

2009-09-04 08:11  mguidon

	* [r8901] hfx_derivatives.F, hfx_energy_potential.F, hfx_types.F:
	  cosmetics

2009-09-03 19:36  tlaino

	* [r8900] mc_ensembles.F, mc_ge_moves.F, rt_propagation.F: prettify

2009-09-03 10:30  fschiff

	* [r8898] OBJECTDEFS, cp_control_types.F, md_run.F, qs_energy.F,
	  rt_propagation.F, rt_propagation_utils.F, rt_propagator_init.F:
	  bug fix for EMD initial step and restart

2009-09-03 07:00  mcgrath

	* [r8897] mc_ensembles.F, mc_ge_moves.F: Write out coordinates in
	  the correct units

2009-09-02 17:29  mguidon

	* [r8896] hfx_derivatives.F, hfx_energy_potential.F: Allows NAG to
	  finish regtests before Judgement Day

2009-09-02 16:34  urban

	* [r8895] btree__nametype1__k__nametype2__v.template,
	  btree_i8_k_cp2d_v.F, btree_i8_k_dp2d_v.F, btree_i8_k_i4_v.F,
	  btree_i8_k_sp2d_v.F, btree_i8_k_zp2d_v.F: Removes multi-thread
	  access protection code from btrees. They can now be
	  used per-thread.

2009-09-02 16:08  mguidon

	* [r8894] hfx_derivatives.F, hfx_energy_potential.F,
	  hfx_load_balance_methods.F, hfx_screening_methods.F, hfx_types.F:
	  Introduce density matrix screening at atomic level. Only kicks in
	  for systems
	  containing thousands of atoms

2009-09-01 16:07  urban

	* [r8893] cp_dbcsr_operations.F, dbcsr_methods.F,
	  dbcsr_operations.F, dbcsr_operations__nametype1__.template,
	  dbcsr_operations_c_.F, dbcsr_operations_d_.F,
	  dbcsr_operations_s_.F, dbcsr_operations_z_.F, dbcsr_types.F,
	  dbcsr_util.F, dbcsr_util__nametype1__.template, dbcsr_util_c_.F,
	  dbcsr_util_d_.F, dbcsr_util_s_.F, dbcsr_util_z_.F, dft_plus_u.F,
	  hfx_load_balance_methods.F, kg_gpw_collocate_den.F,
	  kg_gpw_fm_mol_methods.F, kg_gpw_fm_mol_utils.F, kg_scf.F,
	  preconditioner.F, qmmm_se_energy.F, qs_initial_guess.F,
	  qs_moments.F, scp_environment.F, scp_hartree_1center.F,
	  se_core_matrix.F, se_fock_matrix.F, se_fock_matrix_coulomb.F:
	  Removes some internal pointers in DBCSR matrices, sprinkles some
	  needed dbcsr_init()s and fixes a few bugs.

2009-09-01 13:08  vweber

	* [r8892] cp_dbcsr_operations.F, dft_plus_u.F,
	  kg_gpw_collocate_den.F, kg_gpw_correction.F,
	  kg_gpw_fm_mol_methods.F, kg_gpw_fm_mol_utils.F,
	  kg_gpw_pw_env_methods.F, kg_gpw_wf_history.F, kg_scf.F,
	  qmmm_se_energy.F, qmmm_se_forces.F, qs_dftb_coulomb.F,
	  qs_dftb_matrices.F, scp_environment.F, scp_hartree_1center.F,
	  se_fock_matrix_coulomb.F, wfn_fitting_methods.F: substitution sm
	  -> dbcsr (6th step). reset few regs (<1e-10).

2009-09-01 11:37  urban

	* [r8891] cp_dbcsr_operations.F: Bugfix: memory leak &
	  uninitialized variable.

2009-09-01 10:05  urban

	* [r8890] qs_force.F, rt_propagation.F, rt_propagation_methods.F:
	  Restores most recent commit of fschiff.

2009-09-01 09:25  urban

	* [r8889] hfx_derivatives.F, hfx_energy_potential.F,
	  hfx_libint_interface.F, hfx_load_balance_methods.F, hfx_types.F,
	  input_cp2k_hfx.F, qs_force.F, qs_ks_methods.F, rt_propagation.F,
	  rt_propagation_methods.F, semi_empirical_store_int_types.F: Oops,
	  reverts previous commit reversions. Sorry.

2009-09-01 09:12  fschiff

	* [r8888] qs_force.F, rt_propagation.F, rt_propagation_methods.F:
	  bug fix STEP_START_VAL for ehrenfest, speedup ehrenfest, avoid
	  unnecessary
	  computation of kohn-sham matrix

2009-09-01 09:03  urban

	* [r8887] cp_dbcsr_operations.F, dbcsr_methods.F,
	  dbcsr_operations.F, dbcsr_operations__nametype1__.template,
	  dbcsr_operations_c_.F, dbcsr_operations_d_.F,
	  dbcsr_operations_s_.F, dbcsr_operations_z_.F, dbcsr_types.F,
	  dbcsr_util.F, hfx_derivatives.F, hfx_energy_potential.F,
	  hfx_libint_interface.F, hfx_load_balance_methods.F, hfx_types.F,
	  input_cp2k_hfx.F, preconditioner.F, preconditioner_types.F,
	  qs_initial_guess.F, qs_ks_methods.F, qs_moments.F,
	  semi_empirical_store_int_types.F: Reuses data more often instead
	  of copying and allows dbcsr matrices to be
	  easily recycled.
	  Forces the SM<->DBCSR conversions to be local without using any
	  message
	  passing.

2009-08-31 17:32  mguidon

	* [r8886] hfx_types.F, semi_empirical_store_int_types.F: Fix of
	  previous commit (Sorry, forgot that other people are using the
	  compression as well)

2009-08-31 13:06  mguidon

	* [r8884] hfx_derivatives.F, hfx_energy_potential.F,
	  hfx_libint_interface.F, hfx_load_balance_methods.F, hfx_types.F,
	  input_cp2k_hfx.F, qs_ks_methods.F: Added in-core forces for
	  Ehrenfest MD (+ 2 regs)

2009-08-28 12:31  vweber

	* [r8883] md_run.F, rt_propagation_output.F: pretty and reset 2
	  regs (<1e-12)

2009-08-28 12:02  vweber

	* [r8882] cp_dbcsr_operations.F, dbcsr_methods.F,
	  dbcsr_operations.F, dbcsr_operations__nametype1__.template,
	  dbcsr_operations_c_.F, dbcsr_operations_d_.F,
	  dbcsr_operations_s_.F, dbcsr_operations_z_.F, dbcsr_util.F,
	  qmmm_se_energy.F, qs_energy.F, qs_ks_methods.F, qs_overlap.F,
	  qs_scf.F, scp_nddo_utils.F, se_core_matrix.F, se_fock_matrix.F,
	  se_fock_matrix_coulomb.F, se_fock_matrix_dbg.F,
	  se_fock_matrix_exchange.F, sparse_matrix_types.F: substitution sm
	  -> dbcsr (5th step). fix few bugs. reset few regs.

2009-08-28 08:20  fschiff

	* [r8880] md_run.F, qs_energy.F, rt_make_propagators.F,
	  rt_propagation.F, rt_propagation_output.F: bug fix for restart

2009-08-27 11:38  mguidon

	* [r8879] hfx_load_balance_methods.F: Bug fix dynamic blocks

2009-08-27 09:27  urban

	* [r8878] cp_dbcsr_operations.F, dbcsr_operations.F, dbcsr_util.F,
	  sparse_matrix_types.F: Allows marking matrix replication upon
	  creation.
	  Allows keeping existing pointer when allocating a
	  real_matrix_type with a
	  pre-associated pointer

2009-08-27 06:39  tlaino

	* [r8877] environment.F, neb_io.F: updating runtime info before
	  printing footer

2009-08-26 21:39  tlaino

	* [r8876] semi_empirical_parameters.F: bug fix for lithium
	  parameters PM3

2009-08-26 21:02  tlaino

	* [r8875] dbcsr_operations.F: prettify

2009-08-26 20:54  urban

	* [r8874] cp_dbcsr_operations.F, dbcsr_methods.F,
	  dbcsr_operations.F, dbcsr_operations__nametype1__.template,
	  dbcsr_operations_c_.F, dbcsr_operations_d_.F,
	  dbcsr_operations_s_.F, dbcsr_operations_z_.F, dbcsr_util.F:
	  Changes trace to return the correct value if the matrix is
	  replicated.
	  Adds subroutine to replace blocks in a matrix with another
	  matrix.
	  Adds subroutine for distribution of replicated matrix.
	  Bugfix: uninitialized reference counter in mutable data type &
	  others.

2009-08-26 15:16  vondele

	* [r8873] hfx_load_balance_methods.F, hfx_screening_methods.F: add
	  & fix a timeset

2009-08-26 12:06  urban

	* [r8872] cp_dbcsr_operations.F, dbcsr_operations.F,
	  dbcsr_operations__nametype1__.template, dbcsr_operations_c_.F,
	  dbcsr_operations_d_.F, dbcsr_operations_s_.F,
	  dbcsr_operations_z_.F, dbcsr_types.F, dbcsr_util.F, dkh_main.F,
	  qs_core_hamiltonian.F, qs_overlap.F, rt_propagation_utils.F:
	  Allows summation of replicated matrices.
	  Enables summation of individual blocks when adding into an
	  existing array.
	  Shortens too-long subroutine name.

2009-08-26 10:51  mguidon

	* [r8870] hfx_libint_interface.F: Restore innermost screening level
	  for derivatives

2009-08-26 10:05  mguidon

	* [r8867] hfx_energy_potential.F, hfx_screening_methods.F,
	  input_cp2k_hfx.F: Minor OpenMP adds

2009-08-26 09:22  mguidon

	* [r8866] hfx_compression_methods.F, hfx_energy_potential.F:
	  Rounding issue in bit-container detection

2009-08-25 23:17  tlaino

	* [r8865] dbcsr_util.F: prettify

2009-08-25 11:38  vweber

	* [r8864] dbcsr_operations.F, ep_methods.F, kg_scf.F,
	  qs_geminals.F, qs_gspace_mixing.F, qs_loc_utils.F,
	  qs_scf_methods.F, sparse_matrix_types.F: substitution sm -> dbcsr
	  (4th step). removed unused routines.

2009-08-25 10:52  mguidon

	* [r8863] hfx_load_balance_methods.F, hfx_types.F: Bug fix dynamic
	  block size

2009-08-24 13:21  vweber

	* [r8862] dbcsr_operations.F, mulliken.F: fixed bugs.

2009-08-24 12:17  vondele

	* [r8861] hfx_derivatives.F, hfx_energy_potential.F,
	  hfx_load_balance_methods.F: update cost model, and introduce
	  parameters for energies and forces

2009-08-24 11:37  mguidon

	* [r8860] hfx_derivatives.F, hfx_energy_potential.F,
	  hfx_load_balance_methods.F, hfx_types.F: Significantly improves
	  load balance by using dynamically adjusted block sizes

2009-08-24 11:35  fschiff

	* [r8858] rt_make_propagators.F, rt_propagation_methods.F,
	  rt_propagation_types.F, rt_propagation_utils.F: further speed up
	  for EMD, bug fix in the forces

2009-08-24 10:07  urban

	* [r8857] dbcsr_util.F: Prettify.

2009-08-24 09:22  urban

	* [r8856] cp_dbcsr_operations.F, dbcsr_operations.F, dbcsr_util.F,
	  rt_propagation_utils.F: Adds subroutine to replicate a dbcsr
	  matrix on all processors.
	  Removes some unused error parameters from the core library
	  routines.

2009-08-21 18:15  vweber

	* [r8855] cp_dbcsr_operations.F, dbcsr_operations.F,
	  hartree_local_3centers.F, kg_force.F, mulliken.F,
	  qs_dftb_matrices.F, qs_elec_field.F, qs_fermi_contact.F,
	  qs_force.F, qs_ks_apply_restraints.F, qs_linres_atom_current.F,
	  qs_rho_atom_methods.F, qs_scf_post_gpw.F, qs_scf_post_se.F,
	  qs_spin_orbit.F: ubstitution sm -> dbcsr (3th step)

2009-08-21 13:17  mguidon

	* [r8854] hfx_derivatives.F, hfx_energy_potential.F,
	  hfx_libint_interface.F, hfx_libint_wrapper.F,
	  hfx_pair_list_methods.F, hfx_types.F: Enables to dynamically
	  distribute processing of bins among involved threads in order to
	  reduce load imbalance on one single MPI process.

2009-08-20 17:48  vondele

	* [r8852] qs_operators_ao.F: fix OMP build

2009-08-20 16:34  fschiff

	* [r8851] rt_propagation_utils.F: removed some loops

2009-08-20 15:12  fschiff

	* [r8850] rt_propagation_utils.F: 4 cp_fm_gemms less

2009-08-20 13:11  vweber

	* [r8849] core_ae.F, core_ppl.F, core_ppnl.F,
	  cp_dbcsr_operations.F, cp_sm_fm_interactions.F, dkh_main.F,
	  qs_core_hamiltonian.F, qs_ks_atom.F, qs_moments.F,
	  qs_operators_ao.F, xas_methods.F: ubstitution sm -> dbcsr (2th
	  step)

2009-08-20 10:55  urban

	* [r8848] cp_dbcsr_operations.F, dbcsr_util.F: Removes obselete
	  warnings, properly calculates coordinates for block
	  storage for non-symmetric matrices, and forces data to remain
	  local (to
	  work with KG).

2009-08-20 07:58  urban

	* [r8847] cp_dbcsr_operations.F, dbcsr_util.F: Decripples SM->DBCSR
	  conversion for non-symmetric matrices and properly
	  handles unassociated data blocks.

2009-08-19 11:25  vondele

	* [r8846] ai_coulomb.F, ai_geminals.F, ai_os_rr.F, ai_verfc.F,
	  gamma.F, hfx_derivatives.F, hfx_energy_potential.F,
	  hfx_libint_interface.F, hfx_pair_list_methods.F: speedup HFX
	  avoiding generation of array temporaries

2009-08-19 09:14  urban

	* [r8845] dbcsr_util.F: Bugfix for empty matrix.

2009-08-19 08:28  urban

	* [r8844] cp_dbcsr_operations.F, dbcsr_methods.F, dbcsr_types.F,
	  dbcsr_util.F, dkh_main.F, preconditioner.F,
	  qs_core_hamiltonian.F, qs_initial_guess.F, qs_operators_ao.F,
	  qs_overlap.F, rt_propagation_utils.F: Implements get_block_node
	  by emulating the old block node. Moves the SM/FM
	  conversion routines into the proper file.

2009-08-18 22:16  tlaino

	* [r8843] bfgs_optimizer.F, cp_blacs_calls.F, cp_blacs_env.F,
	  cp_para_types.F, dbcsr_util.F, environment.F, global_types.F,
	  input_constants.F, input_cp2k.F, kg_environment.F,
	  kg_environment_types.F, kg_main.F, library_tests.F,
	  qs_environment_types.F, qs_main.F: reproducibility patch for
	  BLACS (Noam) + some refactoring of duplications of variables
	  (teo)

2009-08-18 16:29  jgh

	* [r8842] basis_set_types.F, qs_interactions.F: Geminals: kind and
	  set radii

2009-08-18 13:06  vweber

	* [r8841] ep_methods.F, input_constants.F, preconditioner.F,
	  qs_scf.F, rt_propagation_utils.F: fixed unset ptr and removed
	  dead code

2009-08-18 13:05  urban

	* [r8840] cp_dbcsr_operations.F, dbcsr_util.F, qs_operators_ao.F:
	  Makes the SM-compatibilty routines for dbcsr matrices even more
	  compatible
	  by using pointers.

2009-08-18 12:12  urban

	* [r8839] btree__nametype1__k__nametype2__v.template,
	  btree_i8_k_cp2d_v.F, btree_i8_k_dp2d_v.F, btree_i8_k_i4_v.F,
	  btree_i8_k_sp2d_v.F, btree_i8_k_zp2d_v.F, cp_dbcsr_operations.F,
	  dbcsr_operations.F, dbcsr_operations__nametype1__.template,
	  dbcsr_operations_c_.F, dbcsr_operations_d_.F,
	  dbcsr_operations_s_.F, dbcsr_operations_z_.F, dbcsr_util.F:
	  Enables SM-equivalent block storage in dbcsr matrices.

2009-08-18 12:06  vweber

	* [r8838] qs_overlap.F: undef pointer

2009-08-18 11:06  vweber

	* [r8837] dbcsr_operations.F, dkh_main.F, qmmm_se_energy.F,
	  qs_core_hamiltonian.F, qs_energy.F, qs_operators_ao.F,
	  qs_overlap.F, rt_propagation_utils.F, se_core_matrix.F,
	  sparse_matrix_types.F: ubstitution sm -> dbcsr (1th step)

2009-08-17 14:19  urban

	* [r8836] core_ppl.F, cp_dbcsr_operations.F, dbcsr_methods.F,
	  dbcsr_types.F, dbcsr_util.F, qs_core_hamiltonian.F: Adds
	  SM-compatible array methods for dbcsr matrices.

2009-08-17 12:34  vweber

	* [r8835] core_ae.F, core_ppl.F, core_ppnl.F,
	  cp_dbcsr_operations.F, dbcsr_operations.F,
	  dbcsr_operations__nametype1__.template, dbcsr_operations_c_.F,
	  dbcsr_operations_d_.F, dbcsr_operations_s_.F,
	  dbcsr_operations_z_.F, dbcsr_util.F, kg_environment.F,
	  qs_core_hamiltonian.F: substitution sm -> dbcsr (0th step)

2009-08-17 11:31  tlaino

	* [r8834] ai_geminals.F, atomic_kind_types.F, basis_set_types.F,
	  hfx_ri_methods.F, qs_geminals.F, ri_environment_types.F,
	  semi_empirical_store_int_types.F: prettify and reshuffle the
	  order of few arguments (first the ones used for the definition of
	  subsequent arguments)

2009-08-17 11:03  jgh

	* [r8833] ai_coulomb_test.F, ai_geminals.F, atomic_kind_types.F,
	  basis_set_types.F, hfx_ri_methods.F, input_cp2k_hfx.F,
	  qs_environment.F, qs_geminals.F, ri_environment_types.F,
	  semi_empirical_store_int_types.F: Geminals: new functionality and
	  many bug fixes

2009-08-16 18:05  urban

	* [r8832] dbcsr_operations__nametype1__.template,
	  dbcsr_operations_c_.F, dbcsr_operations_d_.F,
	  dbcsr_operations_s_.F, dbcsr_operations_z_.F, dbcsr_util.F:
	  Bugfixes in dealing with transposed block storage.

2009-08-14 13:42  urban

	* [r8831] dbcsr_util.F: Fixes conversion to sparse_matrix_type to
	  always create upper-triangular
	  form for (anti)symmetric matrices.

2009-08-14 12:56  urban

	* [r8830] btree__nametype1__k__nametype2__v.instantiation,
	  btree__nametype1__k__nametype2__v.template, btree_i8_k_cp2d_v.F,
	  btree_i8_k_dp2d_v.F, btree_i8_k_i4_v.F, btree_i8_k_sp2d_v.F,
	  btree_i8_k_zp2d_v.F, cp_dbcsr_operations.F, dbcsr_methods.F,
	  dbcsr_operations.F, dbcsr_operations__nametype1__.template,
	  dbcsr_operations_c_.F, dbcsr_operations_d_.F,
	  dbcsr_operations_s_.F, dbcsr_operations_z_.F, dbcsr_util.F:
	  Updates the functions to get stored block coordinates and other
	  block info
	  and corrects flag usage for transposed block storage.

2009-08-14 09:22  vweber

	* [r8829] core_ppl.F, cp_dbcsr_operations.F, dbcsr_methods.F,
	  dbcsr_operations.F, dbcsr_types.F, dbcsr_util.F,
	  qs_initial_guess.F: fix bugs

2009-08-13 16:19  mguidon

	* [r8828] hfx_communication.F, hfx_compression_methods.F,
	  hfx_contract_block.F, hfx_contraction_methods.F,
	  hfx_derivatives.F, hfx_energy_potential.F, hfx_helpers.F,
	  hfx_libint_interface.F, hfx_load_balance_methods.F,
	  hfx_pair_list_methods.F, hfx_screening_methods.F, hfx_types.F,
	  input_constants.F, qs_ks_methods.F, semi_empirical_integrals.F,
	  semi_empirical_store_int_types.F: Refactoring HFX code

2009-08-13 13:05  tlaino

	* [r8827] btree_i8_k_cp2d_v.F, btree_i8_k_dp2d_v.F,
	  btree_i8_k_sp2d_v.F, btree_i8_k_zp2d_v.F, dbcsr_methods.F,
	  dbcsr_util.F: prettify

2009-08-13 12:10  urban

	* [r8826] cp_dbcsr_operations.F, dbcsr_methods.F,
	  dbcsr_operations.F, dbcsr_operations__nametype1__.template,
	  dbcsr_operations_c_.F, dbcsr_operations_d_.F,
	  dbcsr_operations_s_.F, dbcsr_operations_z_.F, dbcsr_types.F,
	  dbcsr_util.F: Adds some emulation of current sparse_matrix_type:
	  dbcsr_add_block_node,
	  dbcsr_allocate_matrix, dbcsr_replicate_matrix_structure

2009-08-13 10:16  tlaino

	* [r8825] colvar_methods.F: fix of the fix of the fix: if rij->0
	  (and i/=j) the derivative is nan (0/0): Provide the correct limit
	  instead.

2009-08-13 10:04  vondele

	* [r8824] colvar_methods.F: restore the marcella's definition of
	  coordination number

2009-08-13 10:01  tlaino

	* [r8823] colvar_methods.F: fix of the bug fix: sumup contribution
	  for r->0 and set the correct limit of the derivative

2009-08-13 09:29  vweber

	* [r8822] cp_dbcsr_operations.F, dbcsr_methods.F,
	  dbcsr_operations.F, dbcsr_operations__nametype1__.instantiation,
	  dbcsr_operations__nametype1__.template, dbcsr_operations_c_.F,
	  dbcsr_operations_d_.F, dbcsr_operations_s_.F,
	  dbcsr_operations_z_.F, dbcsr_util.F,
	  dbcsr_util__nametype1__.instantiation,
	  dbcsr_util__nametype1__.template, dbcsr_util_c_.F,
	  dbcsr_util_d_.F, dbcsr_util_s_.F, dbcsr_util_z_.F,
	  qs_initial_guess.F: added new functions, fix bugs and cleaning.

2009-08-13 08:43  marcella

	* [r8821] colvar_methods.F: bug fix

2009-08-12 20:56  urban

	* [r8820] OBJECTDEFS,
	  btree__nametype1__k__nametype2__v.instantiation,
	  btree__nametype1__k__nametype2__v.template, btree_i8_k_cp2d_v.F,
	  btree_i8_k_dp2d_v.F, btree_i8_k_i4_v.F, btree_i8_k_sp2d_v.F,
	  btree_i8_k_zp2d_v.F, cp_dbcsr_operations.F, dbcsr_methods.F,
	  dbcsr_operations.F, dbcsr_operations__nametype1__.template,
	  dbcsr_operations_c_.F, dbcsr_operations_d_.F,
	  dbcsr_operations_s_.F, dbcsr_operations_z_.F, dbcsr_types.F,
	  dbcsr_util.F, preconditioner.F: Adds mutable data based on btrees
	  to allow greater flexibility for data
	  access during construction and to better emulate current sparse
	  matrix
	  access.
	  Changes some interfaces to block access.

2009-08-12 09:17  vweber

	* [r8819] dbcsr_types.F: fixed unassociate ptr

2009-08-12 09:09  urban

	* [r8818] dbcsr_operations.F: Bugfix: memory leak.

2009-08-11 16:40  urban

	* [r8817] dbcsr_operations.F: Bugfix: matrix copy routine

2009-08-11 16:21  urban

	* [r8815] cp_dbcsr_operations.F, dbcsr_methods.F,
	  dbcsr_operations.F, dbcsr_types.F, dbcsr_util.F,
	  dbcsr_util__nametype1__.template, dbcsr_util_c_.F,
	  dbcsr_util_d_.F, dbcsr_util_s_.F, dbcsr_util_z_.F: Different
	  possibilites for obtaining data in a rank-2 pointer from matrix:
	  * 2003 Fortran pointer rank remapping (updates NAG arch file)
	  * fast but unsafe assumption that assumed-size arguments are not
	  copiedr
	  upon procedure call (if it works for MPI non-blocking
	  subroutines, why
	  not here...)
	  * safe but slow copy (with settable option even slower option to
	  force
	  contiguous pointers)
	  * can also obtain data as a rank-1 array

2009-08-11 14:05  vweber

	* [r8813] dbcsr_operations.F, preconditioner.F: new loop (btriu) +
	  added initialization before gemm.

2009-08-11 13:27  tlaino

	* [r8810] hfx_types.F: prettify

2009-08-11 13:15  mguidon

	* [r8809] OBJECTDEFS, ai_coulomb_test.F, hfx_contract_block.F,
	  hfx_contraction_methods.F, hfx_derivatives.F,
	  hfx_energy_potential.F, hfx_libint_interface.F,
	  hfx_load_balance_methods.F, hfx_pair_list_methods.F,
	  hfx_screening_methods.F, hfx_types.F: New HFX code

2009-08-11 12:29  vweber

	* [r8808] cp_dbcsr_operations.F, dbcsr_methods.F,
	  dbcsr_operations.F: added new iteration loop to the filter
	  routine.

2009-08-11 11:58  vondele

	* [r8805] colvar_methods.F: fix bug in coordination colvar (Holger
	  Hesske)

2009-08-11 11:37  urban

	* [r8800] cp_dbcsr_operations.F, dbcsr_methods.F,
	  dbcsr_operations.F, dbcsr_types.F, dbcsr_util.F,
	  preconditioner.F, preconditioner_types.F, qs_initial_guess.F:
	  Type for 1-D and 2-D arrays of dbcsr matrices.
	  Bugfixes: iterator, checks in finalization, empty index
	  generation.

2009-08-10 20:49  urban

	* [r8798] cp_dbcsr_operations.F, dbcsr_methods.F,
	  dbcsr_operations.F, dbcsr_operations__nametype1__.template,
	  dbcsr_operations_c_.F, dbcsr_operations_d_.F,
	  dbcsr_operations_s_.F, dbcsr_operations_z_.F, dbcsr_types.F,
	  dbcsr_util.F, dbcsr_util__nametype1__.template, dbcsr_util_c_.F,
	  dbcsr_util_d_.F, dbcsr_util_s_.F, dbcsr_util_z_.F,
	  preconditioner.F, preconditioner_types.F, qs_initial_guess.F:
	  Wraps DBCSR structure into an object to facilitate calls from
	  CP2K proper.
	  Bugfix of wrong specified INTENTs.

2009-08-10 13:59  urban

	* [r8794] dbcsr_methods.F: Small fix: allows getting current block
	  number in iterator.

2009-08-10 13:29  urban

	* [r8792] dbcsr_util.F, qs_initial_guess.F: Bugfixes: memory leaks,
	  uninitialized values.

2009-08-10 13:02  urban

	* [r8791] cp_dbcsr_operations.F, dbcsr_methods.F,
	  dbcsr_operations.F, dbcsr_operations__nametype1__.template,
	  dbcsr_operations_c_.F, dbcsr_operations_d_.F,
	  dbcsr_operations_s_.F, dbcsr_operations_z_.F, dbcsr_types.F,
	  dbcsr_util.F: Individual data block removal/insertion, iteration
	  over all blocks, and
	  some fixes.

2009-08-10 11:43  vweber

	* [r8790] cp_dbcsr_operations.F, dbcsr_operations.F,
	  qs_initial_guess.F: sparse initial guess: replacing full matrices
	  by sparce ones. added filter.

2009-08-07 15:16  marcella

	* [r8788] cg_optimizer.F, fist_intra_force.F, gopt_f77_methods.F,
	  shell_opt.F: fixing and cleaning in shell model

2009-08-07 13:30  tlaino

	* [r8785] qs_scf_diagonalization.F, qs_scf_lanczos.F: prettify

2009-08-07 12:24  marcella

	* [r8784] qs_scf_diagonalization.F: cleaned unused

2009-08-07 12:23  marcella

	* [r8783] qs_scf_diagonalization.F: cleaned unused

2009-08-07 12:03  marcella

	* [r8778] cp_blacs_env.F, cp_fm_basic_linalg.F, cp_fm_struct.F,
	  cp_fm_types.F, dbcsr_util.F, distribution_optimize.F,
	  input_cp2k_dft.F, qs_energy_types.F, qs_ks_methods.F,
	  qs_mo_types.F, qs_scf.F, qs_scf_diagonalization.F,
	  qs_scf_lanczos.F, realspace_grid_cube.F, stm_images.F,
	  xas_tp_scf.F: improved Lanczos algorithm

2009-08-07 09:34  urban

	* [r8776] cp_dbcsr_operations.F, dbcsr_methods.F,
	  dbcsr_operations__nametype1__.template, dbcsr_operations_c_.F,
	  dbcsr_operations_d_.F, dbcsr_operations_s_.F,
	  dbcsr_operations_z_.F, dbcsr_types.F, dbcsr_util.F,
	  dbcsr_util__nametype1__.template, dbcsr_util_c_.F,
	  dbcsr_util_d_.F, dbcsr_util_s_.F, dbcsr_util_z_.F,
	  preconditioner.F: Convert new sparse matrix to current sparse
	  matrix.

2009-08-06 10:54  vondele

	* [r8774] distribution_optimize.F: fix types, intent and get rid of
	  a tmp

2009-08-06 10:02  vweber

	* [r8773] input_constants.F, input_cp2k_dft.F, qs_initial_guess.F:
	  added a sparse initial guess for ot + reg.

2009-08-06 06:20  tlaino

	* [r8771] dbcsr_operations.F: bug fix: this was crashing just with
	  a sopt..

2009-08-05 23:02  tlaino

	* [r8770] dbcsr_operations.F: prettify

2009-08-05 20:33  urban

	* [r8769] kg_gpw_collocate_den.F: Bugfix: an extraneous variable
	  prevented OpenMP compilation.

2009-08-05 20:32  urban

	* [r8768] c_mpi_calls.F, cp_dbcsr_operations.F, dbcsr_methods.F,
	  dbcsr_operations.F, dbcsr_operations__nametype1__.instantiation,
	  dbcsr_operations__nametype1__.template, dbcsr_operations_c_.F,
	  dbcsr_operations_d_.F, dbcsr_operations_s_.F,
	  dbcsr_operations_z_.F, dbcsr_types.F, dbcsr_util.F,
	  dbcsr_util__nametype1__.instantiation,
	  dbcsr_util__nametype1__.template, dbcsr_util_c_.F,
	  dbcsr_util_d_.F, dbcsr_util_s_.F, dbcsr_util_z_.F, kinds.F,
	  message_passing.F, preconditioner.F: DBCSR matrices now support 4
	  datatypes (real and complex in both single
	  and double precision types). To allow better OpenMP performance,
	  they
	  support completely independent data and index areas when building
	  a matrix.
	  
	  Adds absolute real_4 and real_8 kinds.
	  
	  Adds single/double precision versions to the message passing
	  interfaces
	  required for the DBCSR multi-precision code.
	  
	  Refactors some code.

2009-08-05 14:43  vweber

	* [r8767] topology_generate_util.F: avoiding reallocation.

2009-08-05 12:45  fschiff

	* [r8766] cp_control_types.F, cp_control_utils.F,
	  hfx_load_balance_methods.F, hfx_types.F, input_cp2k_dft.F,
	  rt_propagation.F: Load balancing on the HFX in core steps
	  possible in RTP

2009-08-05 11:07  fschiff

	* [r8765] input_cp2k.F, input_cp2k_check.F, input_cp2k_restarts.F,
	  rt_propagation.F: RTP and EMD can be restarted with EXT_RESTART.
	  INITIAL_WFN will be RT_RESTART

2009-08-05 10:45  tlaino

	* [r8764] input_cp2k_dft.F, rt_propagation.F,
	  rt_propagation_output.F: prettify

2009-08-05 08:41  fschiff

	* [r8763] bibliography.F, input_cp2k_dft.F, qs_energy.F,
	  rt_propagation.F, rt_propagation_output.F,
	  rt_propagation_types.F: added reference, STEP_START_VAL from MD
	  can now be used with RTP

2009-07-29 10:58  jgh

	* [r8755] qs_geminals.F: Bug fix for case with several atoms

2009-07-28 13:14  jgh

	* [r8753] OBJECTDEFS, ai_coulomb_test.F, ai_geminals.F,
	  basis_set_types.F, hfx_ri_methods.F, input_cp2k_hfx.F,
	  qs_environment.F, qs_environment_types.F, qs_force.F,
	  qs_force_types.F, qs_geminals.F, qs_ks_methods.F,
	  ri_environment_types.F: Geminal code: optimizer and energy, bug
	  fixes

2009-07-27 15:29  tlaino

	* [r8752] qs_linres_op.F: mmmhh... removed too much.. restored popt
	  compilation..

2009-07-27 13:29  tlaino

	* [r8751] constraint_3x3.F, core_ae.F, core_ppl.F,
	  cp_ddapc_types.F, dynamical_coeff_types.F, environment.F,
	  ep_methods.F, ewald_pw_types.F, ewalds.F, fist_pol_scf.F,
	  force_fields_util.F, hfx_derivatives.F, hfx_energy_potential.F,
	  hfx_types.F, input_cp2k_restarts.F, kg_density.F,
	  kg_gpw_collocate_den.F, kg_gpw_fm_mol_methods.F,
	  kg_gpw_wf_history.F, kg_intra.F, kg_rspw_methods.F,
	  library_tests.F, mixed_main.F, mode_selective.F, neb_md_utils.F,
	  pme.F, pw_env_methods.F, pw_grids.F, pw_poisson_types.F,
	  qs_collocate_density.F, qs_core_hamiltonian.F,
	  qs_dftb_parameters.F, qs_electric_field_gradient.F,
	  qs_environment_methods.F, qs_integrate_potential.F,
	  qs_ks_apply_restraints.F, qs_ks_methods.F, qs_linres_op.F,
	  qs_loc_methods.F, qs_localization_methods.F, qs_mo_methods.F,
	  qs_neighbor_lists.F, qs_ot.F, qs_ot_types.F, qs_overlap.F,
	  qs_pdos.F, qs_scf_post_se.F, qs_tddfpt_module.F,
	  realspace_grid_types.F, rt_matrix_exp.F, rt_propagation_output.F,
	  scp_density_methods.F, topology_connectivity_util.F,
	  topology_coordinate_util.F, topology_generate_util.F,
	  wfn_fitting_methods.F, xc_xbecke_roussel.F: removing more unused
	  variables

2009-07-27 13:29  tlaino

	* [r8750] cp_sm_fm_interactions.F, dkh_main.F: moving function into
	  the proper module

2009-07-27 10:26  tlaino

	* [r8749] machine_g95.F, machine_gfortran.F, machine_nag.F,
	  machine_xt5.F: removing unused variables

2009-07-27 10:10  tlaino

	* [r8748] atom_types.F, cp_dbcsr_operations.F, dbcsr_operations.F,
	  dbcsr_util.F, f77_int.h, farming_methods.F, molsym.F,
	  sparse_matrix_types.F: removing more unused variables

2009-07-27 09:50  tlaino

	* [r8747] fft_tools.F: fix uninitialized failures variables

2009-07-27 09:29  tlaino

	* [r8746] md_ener_types.F, xc_rho_cflags_types.F: use
	  last_ener_id_nr and remove unused variables

2009-07-27 09:28  tlaino

	* [r8745] k290.F, mathlib.F: doxify k290 and move a mathlib routine
	  in mathlib module

2009-07-27 06:04  tlaino

	* [r8744] cp_linked_list__nametype1_.instantiation,
	  cp_linked_list_int.F: fix instantiation for integer linked list

2009-07-24 23:08  tlaino

	* [r8743] atomic_kind_types.F, btree_i8_k_i4_v.F, constraint_4x6.F,
	  constraint_util.F, core_ppnl.F, cp_ddapc.F, cp_ddapc_methods.F,
	  cp_parser_methods.F, ep_methods.F, ewald_environment_types.F,
	  fft_tools.F, fist_neighbor_lists.F, force_fields_input.F,
	  free_energy_methods.F, hfx_compression_methods.F, hfx_types.F,
	  input_cp2k_restarts.F, kg_rspw_methods.F, kg_scf.F,
	  lib/collocate_fast_1.F, lib/collocate_fast_2.F,
	  lib/collocate_fast_3.F, lib/collocate_fast_4.F,
	  lib/collocate_fast_5.F, lib/collocate_fast_6.F,
	  lib/integrate_fast_1.F, lib/integrate_fast_2.F,
	  lib/integrate_fast_3.F, lib/integrate_fast_4.F,
	  lib/integrate_fast_5.F, lib/integrate_fast_6.F, lib/mltfftsg.F,
	  mixed_main.F, neb_utils.F, paw_proj_set_types.F, pint_types.F,
	  ps_wavelet_types.F, pw_env_methods.F, qmmm_se_energy.F,
	  qmmm_se_forces.F, qs_dftb_coulomb.F, qs_dispersion_pairpot.F,
	  qs_energy.F, qs_ks_apply_restraints.F, qs_ks_atom.F,
	  qs_ks_methods.F, qs_neighbor_lists.F, qs_outer_scf.F, qs_pdos.F,
	  qs_rho_atom_methods.F, qs_scf_lanczos.F, qs_tddfpt_module.F,
	  qs_vxc_atom.F, realspace_grid_cube.F, semi_empirical_int_ana.F,
	  semi_empirical_int_num.F, semi_empirical_par_utils.F,
	  topology_connectivity_util.F, topology_input.F,
	  wfn_fitting_methods.F, xc_atom.F: removing more unused variables
	  (improved prettify)

2009-07-24 15:02  fschiff

	* [r8742] cp_fm_struct.F: bug fix

2009-07-24 14:34  vondele

	* [r8741] qs_mo_types.F: Confession?

2009-07-24 10:09  fschiff

	* [r8739] cp_cfm_basic_linalg.F, cp_control_types.F,
	  cp_control_utils.F, input_constants.F, input_cp2k_dft.F,
	  qs_energy.F, rt_make_propagators.F, rt_matrix_exp.F,
	  rt_propagation.F, rt_propagation_methods.F,
	  rt_propagation_types.F: Changed the default quantity in
	  extraoplation, improvement for arnoldi,
	  in two RTP successive steps subspace is reused, might need
	  slightly tighter
	  EXP_ACCURACY

2009-07-24 06:54  vondele

	* [r8738] molecular_states.F: adjust file name format for large
	  mols

2009-07-23 19:33  vondele

	* [r8737] input_cp2k_dft.F, molecular_states.F: optionally restrict
	  the range of cubes dumped for molecular states

2009-07-23 19:04  vondele

	* [r8736] ep_methods.F, molecular_states.F, qmmm_gpw_energy.F,
	  qs_kpp1_env_types.F, qs_linres_current.F, qs_loc_methods.F,
	  realspace_grid_cube.F: make particles required for pw_to_cube

2009-07-23 17:51  vondele

	* [r8735] input_cp2k_dft.F, molecular_states.F, qs_loc_control.F,
	  qs_loc_methods.F, qs_localization_methods.F: speed up
	  localization based on the crazy rotations by using a pade based
	  exponential

2009-07-23 15:26  tlaino

	* [r8734] ai_geminals.F: zeroing argument with INTENT(OUT) (used in
	  a self-referring loop)

2009-07-23 15:23  tlaino

	* [r8733] ai_coulomb_test.F: fix initialization

2009-07-23 12:54  vondele

	* [r8732] rt_matrix_exp.F: bug fix (florian)

2009-07-23 11:28  vondele

	* [r8731] molecular_states.F: add timeset

2009-07-23 11:27  vondele

	* [r8730] cp_fm_basic_linalg.F, rt_matrix_exp.F: pade exponential
	  of a real matrix (Florian)

2009-07-22 20:01  vondele

	* [r8729] hfx_libint_interface.F: tiny speedup

2009-07-22 19:58  vondele

	* [r8728] qs_loc_control.F: typo

2009-07-21 09:06  vondele

	* [r8727] qs_scf_post_gpw.F: wfn_mix lsd version

2009-07-21 07:36  vondele

	* [r8726] input_cp2k_dft.F, qs_mo_types.F, qs_scf_post_gpw.F:
	  wfn_mix for generating restart files in an excited state

2009-07-20 12:35  jgh

	* [r8725] ai_coulomb_test.F, ai_geminals.F, basis_set_types.F,
	  qs_geminals.F: Exploit symmetry in geminal integrals.

2009-07-20 09:06  vondele

	* [r8724] xas_restart.F: typo

2009-07-18 14:57  jgh

	* [r8723] OBJECTDEFS, ai_coulomb_test.F, ai_geminals.F,
	  basis_set_types.F, qs_geminals.F: Derivatives of geminal
	  integrals, initial version of routines to calculate
	  full integral matrices

2009-07-17 08:33  vweber

	* [r8722] cp_dbcsr_operations.F, cp_fm_basic_linalg.F,
	  cp_fm_cholesky.F, cp_fm_types.F, cp_sm_fm_interactions.F,
	  distribution_optimize.F, dkh_main.F, input_cp2k_dft.F,
	  preconditioner.F, qs_ot.F, qs_ot_minimizer.F, qs_ot_types.F,
	  qs_scf.F, xc_pot_saop.F: mixed precision technics for building /
	  applying preconditioner. provide dp accuracy.
	  fixed an overflow in distribution_optimize. added regs

2009-07-14 11:28  vweber

	* [r8721] qs_linres_current.F, qs_linres_module.F,
	  qs_linres_types.F: fix bug introduiced by commit 2009-05-07 20:33
	  src/task_list_methods.F.
	  added a reg.

2009-07-10 11:44  vweber

	* [r8720] dbcsr_operations.F, preconditioner.F: biftech: removed
	  computation of the u-update and avoid multiply when possible,
	  fixed few bugs.

2009-07-09 10:30  vweber

	* [r8719] dbcsr_operations.F, preconditioner.F: prepare for
	  parallel biftech and added timers

2009-07-09 07:16  jgh

	* [r8718] basis_set_types.F: Read in Cholesky factors instead of
	  exponent matrix, ensures positive definitness

2009-07-08 14:32  tlaino

	* [r8717] dbcsr_operations.F: prettify

2009-07-08 14:12  vweber

	* [r8716] cp_dbcsr_operations.F, dbcsr_operations.F,
	  preconditioner.F: added BIF THEChnology (serial so far) and new
	  functionalities for the sparse library. removed ainv routines.

2009-07-08 11:46  urban

	* [r8715] dbcsr_util.F: Some more OpenMP work and reduction of data
	  transferred in the initial
	  data rescattering.

2009-07-07 22:45  tlaino

	* [r8714] c_mpi_calls.F: skip INCLUDE in interface function
	  definition

2009-07-07 22:44  tlaino

	* [r8713] hfx_energy_potential.F: fix intent for ks

2009-07-07 22:42  tlaino

	* [r8712] basis_set_types.F: fix non-nullified pointer

2009-07-07 12:47  urban

	* [r8711] c_mpi_calls.F, cp_dbcsr_operations.F, dbcsr_operations.F,
	  dbcsr_types.F, dbcsr_util.F: Adds OpenMP support in local
	  multiplication of DBCSR matrices.
	  
	  Also enables less memory use when building matrices.

2009-07-07 09:35  jgh

	* [r8710] atomic_kind_types.F, basis_set_types.F, environment.F:
	  prettify ....

2009-07-07 09:09  jgh

	* [r8709] atomic_kind_types.F, basis_set_types.F,
	  cp_control_utils.F, environment.F, input_cp2k_dft.F,
	  input_cp2k_subsys.F, xc_rho_set_types.F: Input for Geminal basis
	  sets; 1 new regtest

2009-07-03 11:43  jgh

	* [r8704] OBJECTDEFS, ai_coulomb_test.F, ai_eri_debug.F,
	  ai_geminals.F, ai_geminals_debug.F, ai_geminals_utils.F, gamma.F,
	  hfx_energy_potential.F, input_cp2k.F, library_tests.F: Geminal
	  integral code, test and performance routines.

2009-07-02 16:34  tlaino

	* [r8703] hfx_screening_methods.F: prettify

2009-07-02 16:07  mguidon

	* [r8702] hfx_derivatives.F, hfx_energy_potential.F,
	  hfx_screening_methods.F: Bug fix sparsity of overlap matrix

2009-07-01 22:59  tlaino

	* [r8701] dbcsr_operations.F: fix uninitialized variable

2009-07-01 20:43  tlaino

	* [r8698] machine_xt5.F: extend __NO_STATM_ACCESS to
	  m_memory_details (pathscale gives problems for STREAM access)

2009-07-01 19:15  tlaino

	* [r8697] qs_ks_methods.F: prettify

2009-07-01 17:54  mguidon

	* [r8695] hfx_communication.F, hfx_derivatives.F,
	  hfx_energy_potential.F, hfx_screening_methods.F, hfx_types.F,
	  qs_ks_methods.F: New storage format for replicated density/fock
	  matrices

2009-07-01 17:41  urban

	* [r8694] cp_dbcsr_operations.F, dbcsr_operations.F: Reduces memory
	  usage and prevents reallocation in local multiply.

2009-07-01 15:54  tlaino

	* [r8693] dbcsr_operations.F: fix not initialized variables

2009-07-01 15:28  urban

	* [r8692] cp_dbcsr_operations.F: Prevents divide-by-zero in FLOP/s
	  calculation.

2009-07-01 15:26  tlaino

	* [r8691] colvar_methods.F: fix correct limit for coordination
	  number (when rij->r0) (function and derivative)

2009-06-30 16:06  urban

	* [r8689] cp_dbcsr_operations.F, dbcsr_methods.F, dbcsr_util.F,
	  preconditioner.F: Adds lookup methods for DBCSR matrices.
	  Updates matrix distributions in the preconditioner.

2009-06-30 14:12  tlaino

	* [r8688] dbcsr_operations.F: prettify

2009-06-30 13:04  urban

	* [r8687] dbcsr_operations.F: Local DBCSR multiply: joins
	  consecutive blocks in rows of the right matrix.

2009-06-30 09:20  tlaino

	* [r8686] topology_connectivity_util.F: bug fix

2009-06-29 14:43  urban

	* [r8683] cp_dbcsr_operations.F, dbcsr_operations.F, dbcsr_util.F,
	  preconditioner.F: Scalable parallel DBCSR multiplication (part
	  2/3):
	  More general (all matrices may have the same processor grid) and
	  changes
	  to matrix distributions. Adds desymmetrize operation.

2009-06-29 13:09  fschiff

	* [r8681] rt_make_propagators.F, rt_matrix_exp.F: changed criterium
	  for adaptive arnoldi. Uses EXP_ACCURACY as target accuracy

2009-06-26 14:53  marcella

	* [r8679] input_cp2k_dft.F, qs_pdos.F: change name of key

2009-06-26 14:02  tlaino

	* [r8678] pw_methods.F: recovering omp lost while cleaning (!?!)

2009-06-26 13:59  tlaino

	* [r8677] pw_methods.F: using error and fail if allocation fails..

2009-06-26 11:03  tlaino

	* [r8676] cp_ddapc.F, cp_ddapc_util.F, dg_rho0_types.F,
	  ewald_spline_util.F, harris_force.F, harris_functional.F,
	  kg_density.F, kg_energy.F, kg_force.F, kg_gpw_collocate_den.F,
	  kg_kxc.F, library_tests.F, mt_util.F, pme.F, pw_methods.F,
	  pw_poisson_methods.F, pw_spline_utils.F, qmmm_gpw_energy.F,
	  qmmm_gpw_forces.F, qs_collocate_density.F, qs_dftb_coulomb.F,
	  qs_electric_field_gradient.F, qs_epr_hyp.F, qs_gspace_mixing.F,
	  qs_integrate_potential.F, qs_kpp1_env_methods.F,
	  qs_ks_apply_restraints.F, qs_ks_methods.F, qs_ks_qmmm_methods.F,
	  qs_ks_scp_methods.F, qs_linres_current.F,
	  qs_linres_current_utils.F, qs_linres_epr_nablavks.F,
	  qs_linres_epr_ownutils.F, qs_linres_methods.F,
	  qs_linres_nmr_epr_common_utils.F, qs_linres_nmr_shift.F,
	  qs_rho0_ggrid.F, qs_scf_post_gpw.F, qs_wf_history_methods.F,
	  realspace_grid_types.F, scp_density_methods.F, spme.F, xc.F,
	  xc_pot_saop.F, xc_rho_set_types.F, xray_diffraction.F:
	  propagating error in pw_methods

2009-06-26 06:51  marcella

	* [r8675] qs_gspace_mixing.F: bug fix

2009-06-26 06:28  tlaino

	* [r8674] header.F, input_cp2k_vib.F, motion_utils.F,
	  vibrational_analysis.F: fix output for moment of inertia
	  eigenvalues + vib header

2009-06-25 17:14  tlaino

	* [r8672] qs_environment.F: bug fix HFX when using QMMM. Added 1
	  regtest.

2009-06-25 17:13  tlaino

	* [r8671] cp_subsys_types.F: no need to nullify!

2009-06-25 12:44  urban

	* [r8670] cp_dbcsr_operations.F, dbcsr_operations.F: Adds GFLOP/s
	  output to sparse matrix multiply test.

2009-06-25 12:18  tlaino

	* [r8669] metadynamics_utils.F: typo

2009-06-25 12:12  tlaino

	* [r8668] dbcsr_operations.F: prettify

2009-06-25 07:12  urban

	* [r8667] dbcsr_methods.F, dbcsr_operations.F, dbcsr_util.F: DBCSR
	  matrix multiply: enhanced scalability (limited to square
	  processor
	  grids).
	  Bugfix: correct transposed index generation when there is no
	  local data.

2009-06-23 08:48  tlaino

	* [r8665] cp2k_runs.F, cp_log_handling.F, environment.F,
	  f77_interface.F, header.F, neb_io.F: bug fix + footer for replica
	  files in BAND

2009-06-22 19:09  tlaino

	* [r8664] cp2k.F, f77_interface.F, replica_methods.F,
	  replica_types.F: initialize error (where it was not..) with a
	  default one..

2009-06-22 18:19  tlaino

	* [r8663] cp2k.F, cp2k_info.F, environment.F, header.F: collecting
	  runtime informations in cp2k_info and factorize CP2K header and
	  footer in header.F

2009-06-22 17:31  tlaino

	* [r8662] cp2k_runs.F, environment.F, input_cp2k_restarts.F:
	  accessing data from the right module

2009-06-22 17:13  tlaino

	* [r8661] atom.F, fist_environment.F, header.F, kg_environment.F,
	  neb_io.F, neb_methods.F, qmmm_main.F, qs_environment.F,
	  qs_tddfpt_module.F: -) skip ionode in banner (iw unit is enough)
	  -) new banner for QMMM and TDDFT
	  -) additional output infos for NEB

2009-06-22 14:27  tlaino

	* [r8658] machine_absoft.F, machine_aix.F, machine_dec.F,
	  machine_irix.F, machine_pgi.F, machine_sun.F, machine_sx.F,
	  machine_t3e.F, machine_xt3.F: prettify

2009-06-22 13:19  vondele

	* [r8657] environment.F, machine.F, machine_absoft.F,
	  machine_aix.F, machine_dec.F, machine_g95.F, machine_gfortran.F,
	  machine_intel.F, machine_irix.F, machine_nag.F, machine_pgi.F,
	  machine_sun.F, machine_sx.F, machine_t3e.F, machine_xt3.F,
	  machine_xt5.F, timings.F: add m_memory_details, to return some
	  info about system memory. Currently only implemented for systems
	  with /proc/meminfo and compilers with STREAM I/O.

2009-06-22 10:21  tlaino

	* [r8656] neb_io.F, neb_methods.F, neb_utils.F: more info in BAND
	  output

2009-06-22 09:47  tlaino

	* [r8655] cp_files.F, neb_io.F: bug fix

2009-06-22 08:03  vondele

	* [r8654] hfx_energy_potential.F: timeset per bin

2009-06-19 23:51  tlaino

	* [r8653] cp_files.F, header.F, input_cp2k_motion.F, neb_io.F,
	  neb_methods.F, neb_utils.F, replica_types.F: few major changes in
	  NEB output: each NEB replica has now an indipendent output not
	  shared with anyother replica (this applies to all possible files
	  produced for each
	  image): this allows for example to save .wfn indipendent files
	  along a NEB and adds
	  full flexibility w.r.t. the std cp2k functionalities.
	  Bug fix when reading xyz coordinate. Added new banner.

2009-06-19 15:39  fschiff

	* [r8652] cp_fm_struct.F: padding for increasing matrix size

2009-06-19 13:50  tlaino

	* [r8651] input_constants.F, input_cp2k_motion.F, input_cp2k_vib.F,
	  neb_methods.F, vibrational_analysis.F: allowing the possibility
	  to change the distribution of proc in the construction
	  of replica_env for BAND and VIBRATIONAL_ANALYSIS in order to have
	  procs
	  topologically close working on the same replica. Change the
	  default which is
	  now blocked instead of interlayered. Possibility to recover old
	  style through
	  keyword.

2009-06-19 11:33  vweber

	* [r8650] cp_dbcsr_operations.F, dbcsr_operations.F: sparse
	  package: more functionalites.

2009-06-19 09:07  marcella

	* [r8648] OBJECTDEFS, cp_fm_basic_linalg.F, cp_fm_diag.F,
	  cp_fm_types.F, input_constants.F, input_cp2k_dft.F, kg_scf.F,
	  kg_scf_types.F, qs_gspace_mixing.F, qs_initial_guess.F,
	  qs_mo_methods.F, qs_pdos.F, qs_scf.F, qs_scf_diagonalization.F,
	  qs_scf_lanczos.F, qs_scf_methods.F, qs_scf_post_gpw.F,
	  qs_scf_post_se.F, qs_scf_types.F, scf_control_types.F,
	  stm_images.F, xas_methods.F, xas_tp_scf.F: block-krylov as
	  iterative diagonalization method
	  stm_images modified to take into account occupation numbers and
	  Fermi energy
	  qs_pdos bug fix

2009-06-19 08:11  fschiff

	* [r8647] cp_fm_struct.F: bug fixes

2009-06-19 00:28  tlaino

	* [r8646] input_constants.F, input_cp2k_subsys.F,
	  topology_coordinate_util.F: removing unimplemented, never
	  regtested stuff

2009-06-18 23:57  tlaino

	* [r8645] fist_environment.F, force_fields.F, topology_gromos.F,
	  topology_psf.F: fix for exclude 1-4 + regtests.

2009-06-18 18:46  tlaino

	* [r8644] input_cp2k_restarts.F, topology.F, topology_amber.F,
	  topology_connectivity_util.F, topology_coordinate_util.F,
	  topology_multiple_unit_cell.F, topology_psf.F: Allow
	  multiple_unit_cell also for connectivity. Added 1 regtest based
	  on
	  AMBER.

2009-06-18 13:38  vweber

	* [r8642] cp_dbcsr_operations.F, dbcsr_operations.F: added more
	  functionalities for the sparse package.

2009-06-18 13:05  tlaino

	* [r8641] library_tests.F: prettify

2009-06-18 11:38  fschiff

	* [r8640] cp_cfm_basic_linalg.F, cp_fm_basic_linalg.F,
	  cp_fm_struct.F, qs_moments.F, rt_matrix_exp.F,
	  rt_propagation_output.F: serious bug fix for periodic moments
	  with LSD (different number of MOS)
	  improvement for RTP moments
	  adaptive arnoldi scheme implemented
	  improved parallel performance of arnoldi using combined matrices

2009-06-18 09:22  vondele

	* [r8639] library_tests.F: avoid expensive cp_fm_init_random

2009-06-18 07:55  urban

	* [r8638] cp_dbcsr_operations.F, dbcsr_operations.F, dbcsr_types.F,
	  dbcsr_util.F: Enables arbitrary processor grid, further reduces
	  link contention, bugfix
	  in creating transposed indices, and updates file comments and
	  versions.

2009-06-17 15:21  tlaino

	* [r8637] atoms_input.F, topology.F, topology_multiple_unit_cell.F,
	  topology_types.F: bug fix for multiple_unit_cell when using
	  scaled coordinates in &COORD

2009-06-17 11:31  vondele

	* [r8636] cg_test.F, cp_lbfgs.F, library_tests.F: use m_walltime
	  instead of m_cputime

2009-06-16 15:31  mguidon

	* [r8635] hfx_derivatives.F, hfx_energy_potential.F,
	  hfx_get_pmax_val.h, hfx_load_balance_methods.F,
	  hfx_screening_methods.F, hfx_types.F: Some Memory savings when
	  screening on initial density matrix

2009-06-16 10:58  vondele

	* [r8634] input_cp2k.F, library_tests.F: added cp_fm_gemm

2009-06-15 11:13  urban

	* [r8630] dbcsr_operations.F: Fix omission: Reduce memory
	  contention.

2009-06-14 16:27  urban

	* [r8629] cp_dbcsr_operations.F, dbcsr_operations.F, dbcsr_types.F,
	  dbcsr_util.F, message_passing.F: Scalable parallel DBCSR
	  multiplication (part 1/3): reduces communication
	  steps to O(sqrt(#proc)).
	  
	  Also standardizes to MP_STD_REAL the recently added types in
	  message_passing.F and cleans up output of the recently added
	  DBCSR code.

2009-06-12 11:24  jgh

	* [r8628] whittaker.F: Increase numerical stability of Whittaker
	  function. Avoids problems
	  with GAPW calculations with basis sets with very large exponents.
	  Some regtests reset for numerics.

2009-06-12 06:39  vondele

	* [r8626] cp2k.F: test

2009-06-12 06:31  vondele

	* [r8623] message_passing.F: add comment about MPI_ADDRESS_KIND

2009-06-12 06:20  vondele

	* [r8622] cp2k.F: add 2009

2009-06-11 17:25  urban

	* [r8620] message_passing.F: Bugfix: Fixes type mismatch in calls
	  to some MPI routines.

2009-06-11 11:16  jgh

	* [r8619] qs_ks_atom.F, qs_rho0_ggrid.F, qs_rho_atom_methods.F:
	  GAPW memory distribution (atomic integrals); regtests reset for
	  numerics; 1 new regtest

2009-06-11 08:40  urban

	* [r8618] message_passing.F: Bugfix: Use MPI_INFO_NULL instead of 0
	  as argument in MPI window creation.

2009-06-10 14:15  fschiff

	* [r8616] rt_matrix_exp.F: bug fix for higher order pade
	  approximation and prettyfication of the subroutine

2009-06-10 07:39  krack

	* [r8615] mathlib.F: Complex variants added for matrix inversion

2009-06-09 22:08  tlaino

	* [r8614] ai_os_rr.F, array_types.F, c_mpi_calls.F,
	  dbcsr_operations.F, dbcsr_util.F, rt_matrix_exp.F: d0 -> dp.
	  Import dp from kinds where possible (1 central definition of dp)

2009-06-09 21:13  tlaino

	* [r8613] c_mpi_calls.F: #ifdef accepts just 1 MACRO (all the rest
	  is skipped..). is #if defined [..] what you meant?

2009-06-09 17:21  urban

	* [r8612] c_mpi_calls.F: Prettify.

2009-06-09 17:10  urban

	* [r8611] c_mpi_calls.F, dbcsr_util.F: Enables memory allocation
	  through the MPI library.
	  
	  Fixes for the optional C interface to MPI memory allocation and
	  enables
	  MPI-allocated memory to be used for the DBCSR multiplication
	  routines.

2009-06-09 12:22  urban

	* [r8610] btree__nametype1__k__nametype2__v.template,
	  btree_i8_k_i4_v.F, dbcsr_operations.F: Adds OpenMP support to
	  DBCSR local multiplication
	  
	  Makes B-trees OpenMP-safe, fixes a bug in B-tree addition, and
	  enables
	  OpenMP in local DBCSR multiplication.

2009-06-09 10:41  urban

	* [r8609] dbcsr_util.F: Bugfix: uninitialized value and bounds
	  error

2009-06-09 08:38  mguidon

	* [r8608] hfx_load_balance_methods.F: Bug fix parallel distribution
	  for MD

2009-06-08 21:02  tlaino

	* [r8606] qs_loc_methods.F, qs_loc_utils.F,
	  qs_localization_methods.F: additional bug fix for localization
	  WANNIER CENTERS for non-orthorombic cells (fix
	  bug in qs_loc_utils, restore original qs_loc_methods). These
	  fixes resolve all
	  known issues connected with the localization of wannier centers
	  in PBC with non-orthorombic
	  cells.

2009-06-08 09:46  tlaino

	* [r8605] qs_loc_molecules.F: bug fix

2009-06-08 09:15  tlaino

	* [r8604] input_cp2k_subsys.F, topology_coordinate_util.F:
	  CENTER_COORDINATES becomes a section with the possibility to
	  specify the
	  centering point. Default is kept like before: cell/2.

2009-06-08 07:10  jgh

	* [r8603] hartree_local_methods.F, qs_electric_field_gradient.F,
	  qs_gapw_densities.F, qs_ks_atom.F, qs_rho0_methods.F,
	  qs_rho_atom_methods.F, qs_rho_atom_types.F, xray_diffraction.F:
	  Reduce memory usage of GAPW; Some EPR regtests reset

2009-06-07 08:29  tlaino

	* [r8602] cp_dbcsr_operations.F, preconditioner.F: recovering
	  single precision compilation (Axel)

2009-06-07 08:27  tlaino

	* [r8601] topology_psf.F: Regtests MUST be run always! No
	  exceptions! fix 15 of them failing after
	  last modification of this file.

2009-06-06 22:38  tlaino

	* [r8600] qs_oce_methods.F: prettify

2009-06-06 17:19  fawzi

	* [r8599] metadynamics_types.F, topology_psf.F: more checks on
	  topology read from psf, dealloc metadyn rng only if allocated
	  (avoid crash with energy run+langevin)

2009-06-06 15:24  vondele

	* [r8598] dbcsr_util.F: fix OMP compilation (OpenMP directives may
	  not appear in PURE or ELEMENTAL procedures)

2009-06-06 14:37  jgh

	* [r8597] qs_oce_methods.F: GAPW bug fix for atoms with number of
	  projectors < local basis set; 1 regtest added

2009-06-06 07:02  tlaino

	* [r8596] semi_empirical_utils.F: skip factor of 2

2009-06-05 22:45  cjmundy

	* [r8595] qs_neighbor_lists.F, scp_nddo_utils.F,
	  se_fock_matrix_coulomb.F, semi_empirical_utils.F: Bug fixes for
	  SCP-NDDO periodic.
	  
	  1) bug in charge constraint (scp_nddo_utils.F)
	  2) Made ewald_gks follow MIC
	  
	  Both ewalds agree rather well.
	  
	  ice regtests in SE/regtest/ice-scp*.inp

2009-06-05 20:58  tlaino

	* [r8592] manybody_eam.F, manybody_potential.F: allow for general
	  order storage when doing eam

2009-06-05 17:11  tlaino

	* [r8591] qs_loc_methods.F: bug fix localization WANNIER CENTERS
	  for non-orthorombic cells.

2009-06-05 14:05  krack

	* [r8590] input_cp2k_dft.F, qs_scf.F, scf_control_types.F: Input
	  keyword KERKER_MIN added; adapt output format on purpose

2009-06-05 13:00  tlaino

	* [r8589] qs_loc_molecules.F, qs_scf_post_gpw.F, qs_scf_post_se.F:
	  bug fix in parallel for molecular dipoles and adding an
	  unimplemented feature
	  when molecular dipoles are asked with nspin>1 that stops the
	  execution.

2009-06-05 10:28  tlaino

	* [r8588] fist_force.F, input_cp2k_dft.F, input_cp2k_mm.F: more
	  refactoring (grouping common pieces of code)

2009-06-05 10:13  jgh

	* [r8587] qs_dftb_dispersion.F: bug fix for self-interaction of
	  DFTB dispersion energy; 2 regtests reset

2009-06-05 09:40  tlaino

	* [r8586] input_cp2k_dft.F: collecting common instructions

2009-06-05 07:45  tlaino

	* [r8585] moments_utils.F, qs_loc_molecules.F, qs_scf_post_gpw.F,
	  qs_scf_post_se.F: enable REFERENCE, REF_POINT, PERIODIC for
	  MOLECULAR_DIPOLES.

2009-06-04 18:03  tlaino

	* [r8583] cp_ddapc_forces.F, cp_ddapc_methods.F: bug fix for
	  self-interaction between periodic images for DDAPC model.

2009-06-04 18:02  tlaino

	* [r8582] qs_dispersion_pairpot.F: prettify

2009-06-04 16:16  jgh

	* [r8581] qs_dispersion_pairpot.F: Bug fix for Grimme dispersion
	  correction (see previous commit for
	  nonbonded forcefields); two new regtests added

2009-06-04 14:11  tlaino

	* [r8580] fist_nonbond_force.F, manybody_eam.F,
	  manybody_potential.F: severe bug fix: fix self-interaction
	  between atomic periodic images. This bug
	  affects all FIST (all potentials included manybody (EAM only))
	  runs where the
	  cutoff interaction radius is larger than cell/2. Reset 70 + 2
	  additional new ones.

2009-06-04 11:28  vweber

	* [r8579] qs_initial_guess.F: fix bug with more mos than states
	  (atomic guess).

2009-06-03 12:53  tlaino

	* [r8578] ewald_environment_types.F, fist_force.F,
	  fist_nonbond_env_types.F, fist_pol_scf.F, force_fields_all.F,
	  force_fields_util.F, input_cp2k_mm.F, input_cp2k_poisson.F,
	  mc_misc.F, qs_environment.F: building FIST neighbor lists
	  according the largest cutoff between the FF and
	  the SR Ewald part (this allows to have always teh accuracy
	  requested for the
	  SR Ewald term [see &EWALD%EWALD_ACCURACY] ). Reset few regtests
	  and modify
	  others is order to avoid reset..

2009-06-02 19:17  tlaino

	* [r8577] cp2k_debug.F: skip forces evaluation in debug module

2009-06-02 17:43  tlaino

	* [r8576] dbcsr_util.F: using less than 32 characters name
	  functions

2009-06-02 14:35  vweber

	* [r8575] input_constants.F, input_cp2k_dft.F, preconditioner.F,
	  qs_linres_module.F, qs_ot_types.F: removed the build of the
	  shifted kinetic matrix within the sainv routine.
	  fixed parallel bugs with the full sainv. reset 2 regs.

2009-06-02 11:13  tlaino

	* [r8574] cp_dbcsr_operations.F, dbcsr_methods.F,
	  dbcsr_operations.F, dbcsr_types.F, dbcsr_util.F,
	  preconditioner.F, preconditioner_types.F, qs_linres_module.F,
	  qs_ot_types.F, qs_scf.F: prettify

2009-06-02 11:09  vweber

	* [r8573] array_types.F,
	  btree__nametype1__k__nametype2__v.template, btree_i8_k_i4_v.F,
	  cp_control_types.F, cp_control_utils.F, cp_dbcsr_operations.F,
	  dbcsr_methods.F, dbcsr_operations.F, dbcsr_types.F, dbcsr_util.F,
	  input_constants.F, input_cp2k_dft.F, preconditioner.F,
	  preconditioner_types.F, qs_initial_guess.F, qs_linres_module.F,
	  qs_ot_types.F, qs_scf.F: (Urban Borstnik/Valery Weber) Adds
	  framework for the Stable Approximate
	  Inverse preconditioner, selectable with
	  PRECONDITIONER SPARSE_STABLE_APPROXIMATE_INVERSE
	  in the DFT/SCF/OT section, but with no regtest yet.
	  
	  (Urban Borstnik) Fixes known bugs and adds other changes; in
	  midst of
	  changing use of distribution and image distributions; adds a
	  BCSR_CODE
	  testing option to the DFT/QS input section.
	  
	  Added two regs, more coming.

2009-06-01 16:51  tlaino

	* [r8572] se_fock_matrix_coulomb.F: more on stress tensor for LR-SE

2009-06-01 15:29  tlaino

	* [r8571] se_fock_matrix_dbg.F: more debug output

2009-06-01 12:00  tlaino

	* [r8570] semi_empirical_int_ana.F, semi_empirical_int_utils.F: bug
	  fix derivatives for KDSO-D only

2009-06-01 10:06  tlaino

	* [r8569] ewalds_multipole.F, ewalds_multipole_sr.f90,
	  se_fock_matrix_coulomb.F, se_fock_matrix_integrals.F: towards
	  stress tensor for periodic SE (not yet working). Some
	  refactorings and
	  fixes.

2009-05-29 23:15  tlaino

	* [r8568] constraint_util.F, force_env_methods.F, virial_methods.F,
	  virial_types.F: severe bug fix: stress tensor n CELL_OPT and
	  NPT_F not symmetric. Bug affects cell optimizations and NPT_F
	  with QS only.
	  reset 1 regtest.

2009-05-29 21:40  tlaino

	* [r8567] qs_energy.F: cosmetics

2009-05-29 20:17  tlaino

	* [r8566] ewalds_multipole.F, force_env_methods.F: bug fix

2009-05-29 18:07  tlaino

	* [r8565] cp2k_debug.F, ewalds_multipole.F,
	  ewalds_multipole_debug.h, ewalds_multipole_sr.f90,
	  force_env_methods.F, se_fock_matrix_coulomb.F,
	  se_fock_matrix_integrals.F: bug fix stress tensor for multipoles.
	  bug fix for the evaluation of the numerical stress tensor (we
	  compute it now directly fully symmetric). added a control key
	  do_stress in few SE routines. added regtests for stress tensor
	  multipoles. Added a check in the debug routine.

2009-05-29 13:50  krack

	* [r8564] input_constants.F, input_cp2k_dft.F, kg_scf.F,
	  kg_scf_types.F, qs_gspace_mixing.F, qs_scf.F, qs_scf_methods.F,
	  qs_scf_types.F, scf_control_types.F, xas_methods.F, xas_tp_scf.F:
	  Moving input control keys for mixing to scf_control%mixing to
	  allow for an early readin and digest of the input
	  parameters for mixing. Heavy weight data structures for mixing
	  remain in the mixing_store.

2009-05-29 10:08  tlaino

	* [r8562] fist_force.F, fist_pol_scf.F, input_cp2k_mm.F: Towards
	  SPME and PME for MULTIPOLES : reordering instructions in order to
	  factor the Ewald method out of the polarization.
	  Added output for convergence in POL FF (activate the ITER_INFO
	  print_key).

2009-05-29 05:24  tlaino

	* [r8561] cp2k_debug.F: bug fix

2009-05-28 23:11  tlaino

	* [r8560] ep_methods.F, qs_ks_methods.F, qs_scf.F,
	  rt_propagation_output.F: more on printout cosmetics (some left
	  parts..)

2009-05-28 22:16  tlaino

	* [r8559] OBJECTDEFS, cell_opt_utils.F, cp2k_debug.F,
	  force_env_methods.F, force_env_types.F, gopt_f77_methods.F,
	  input_cp2k.F, integrator.F, mc_ge_moves.F, mc_moves.F,
	  qs_numerical_pressure.F: major rewriting of the driver for
	  numerical stress tensor (now all force_eval provide
	  the numerical stress tensor and not just QS!). Rewriting of the
	  cp2k debug routine, with
	  an additional DEBUG_STRESS_TENSOR flag. Reorganization between
	  modules and cosmetics.

2009-05-28 17:30  tlaino

	* [r8558] input_cp2k_motion.F, neb_io.F, neb_types.F, neb_utils.F:
	  added ALIGN_FRAMES to the neb section

2009-05-27 13:44  krack

	* [r8557] qs_environment.F, qs_gspace_mixing.F, qs_ot_types.F,
	  qs_scf.F: printout cosmetics

2009-05-27 08:43  krack

	* [r8555] qs_environment.F, qs_mo_types.F, qs_scf.F: bug fix for
	  ADDED_MOS with LSD

2009-05-26 14:14  krack

	* [r8553] qs_scf.F: bug fix for LSD using g-space mixing

2009-05-26 13:04  krack

	* [r8551] qs_gspace_mixing.F: Syncronize g- and r-space density
	  after g-space mixing. Faster convergence is obtained now,
	  especially for Broyden mixing.

2009-05-24 22:55  tlaino

	* [r8548] colvar_methods.F: bug fix: missing initialization

2009-05-24 22:09  tlaino

	* [r8547] qs_gspace_mixing.F: prettify

2009-05-24 21:22  marcella

	* [r8546] colvar_methods.F, colvar_types.F, input_cp2k_colvar.F,
	  molecule_kind_types.F: new colvar: gyration radius

2009-05-24 19:53  marcella

	* [r8544] input_constants.F, input_cp2k_dft.F, qs_energy_types.F,
	  qs_environment_types.F, qs_gspace_mixing.F, qs_mo_methods.F,
	  qs_scf.F, qs_scf_types.F, scf_control_types.F: - cleaning of the
	  routines for the g-space mixing
	  - small change in the scf output to include the energy difference
	  after each scf iteration
	  - lowdin orthogonalization to be used to predict the new MOS
	  after a geo_opt or MD step in case smearing is active

2009-05-22 19:24  tlaino

	* [r8543] OBJECTDEFS, cell_types.F, input_cp2k_check.F,
	  input_cp2k_restarts.F, input_cp2k_subsys.F, topology.F,
	  topology_multiple_unit_cell.F: added MULTIPLE_UNIT_CELL : allows
	  to perform the calculation on a system which
	  is a multiple (in X,Y,Z) of the unit cell provided.. added 1
	  regtest.

2009-05-22 12:09  tlaino

	* [r8542] constraint_clv.F, input_cp2k_constraints.F: adding
	  TARGET_LIMIT to the constraint/restraint growth

2009-05-22 10:47  tlaino

	* [r8541] md_vel_utils.F: modify output tag

2009-05-22 10:04  tlaino

	* [r8540] ewalds_multipole.F, ewalds_multipole_debug.F,
	  ewalds_multipole_sr.f90, fist_force.F, fist_pol_scf.F,
	  se_fock_matrix_coulomb.F: major rewriting of the ewald multipole
	  bonded correction: re-use already existing code (avoid useless
	  duplications), avoid too many useless allocation (re-use what is
	  already available) and introducing a proper variable to switch on
	  the evaluation of the correction. regtests ok.

2009-05-22 07:21  tlaino

	* [r8537] force_fields_input.F: remove debug statements

2009-05-22 07:16  tlaino

	* [r8536] ewald_environment_types.F, ewalds_multipole.F,
	  external_potential_types.F, fist_force.F, fist_pol_scf.F,
	  force_fields_all.F, force_fields_input.F: prettify

2009-05-22 07:15  tlaino

	* [r8535] input_cp2k_mm.F: plese use standard fortran..

2009-05-22 04:53  cjmundy

	* [r8534] force_fields_all.F: Memory leak fix.

2009-05-21 22:43  cjmundy

	* [r8533] input_cp2k_mm.F: GKS taught me something

2009-05-21 22:34  cjmundy

	* [r8532] input_cp2k_mm.F: Intel will compile anything?! Bug fix
	  found with G95

2009-05-21 20:49  cjmundy

	* [r8531] OBJECTDEFS, atomic_kind_types.F,
	  ewald_environment_types.F, ewalds_multipole.F,
	  external_potential_types.F, fist_energy_types.F, fist_force.F,
	  fist_pol_scf.F, force_field_types.F, force_fields_all.F,
	  force_fields_input.F, input_cp2k_mm.F, input_cp2k_poisson.F:
	  Dang-Change polarization (scalar isotropic polarizability) now
	  in.
	  Fist/regtest/*dangchang.inp are the regtests and sampling input.
	  Joost: POLARIZABILITY->DIPOLE, IPOL_SCP->POL_SCF in the input.

2009-05-21 07:17  tlaino

	* [r8529] colvar_methods.F, cp_bcsr_operations.F,
	  cp_dbcsr_operations.F, dbcsr_operations.F, dbcsr_util.F:
	  recovering single precision compilation (Axel)

2009-05-21 06:50  tlaino

	* [r8528] input_cp2k_free_energy.F, metadynamics_utils.F,
	  semi_empirical_par_utils.F: fix typos (Axel)

2009-05-20 15:38  vweber

	* [r8527] hartree_local_2centers.F, hartree_local_3centers.F,
	  hartree_local_methods.F, qs_kpp1_env_methods.F,
	  qs_linres_methods.F, qs_rho0_ggrid.F, qs_vxc_atom.F: added
	  optional variable for triplet calculations

2009-05-20 12:02  vweber

	* [r8526] ai_fermi_contact.F, ai_spin_orbit.F, input_cp2k_dft.F,
	  physcon.F, qs_elec_field.F, qs_fermi_contact.F,
	  qs_kpp1_env_methods.F, qs_linres_issc_utils.F,
	  qs_linres_methods.F, qs_linres_module.F, qs_linres_op.F,
	  qs_linres_types.F, qs_rho_methods.F, qs_spin_orbit.F,
	  qs_vxc_atom.F, rt_propagation_methods.F, xc_atom.F: pso term for
	  issc, fix some bugs related to gapw second derivative of the XC.
	  added regs.

2009-05-19 21:10  tlaino

	* [r8524] OBJECTDEFS, input_constants.F, input_cp2k_subsys.F,
	  topology.F, topology_cif.F, topology_xtl.F: support for XTL file
	  format (MSI)

2009-05-19 17:02  jgh

	* [r8523] atom_energy.F, atom_fit.F, atom_output.F, atom_types.F,
	  input_cp2k_atom.F: Updates for atomic code: calculate response
	  basis contractions,
	  allow for different weights for different electronic states and
	  methods
	  in optimization (pseudopotential and basis)

2009-05-19 09:36  vweber

	* [r8520] qs_ks_atom.F: fix bug (wrong skipout) and add few more
	  regs for tddft.

2009-05-19 06:33  tlaino

	* [r8519] header.F: modify header

2009-05-18 21:31  tlaino

	* [r8518] se_fock_matrix_coulomb.F, se_fock_matrix_integrals.F,
	  semi_empirical_int_ana.F, semi_empirical_int_utils.F: SE LR
	  correction (4th part) : several bug fixes

2009-05-14 14:01  vweber

	* [r8517] qs_tddfpt_utils.F: added regs for tddft.

2009-05-13 08:49  tlaino

	* [r8515] dbcsr_operations.F: prettify

2009-05-13 07:56  vweber

	* [r8514] dbcsr_operations.F: (Urban Borstnik) Fixes divide-by-zero
	  issue in printout with short runs.

2009-05-12 20:10  vweber

	* [r8513] dbcsr_methods.F, dbcsr_operations.F, dbcsr_util.F: (Urban
	  Borstnik) Fixes memory leaks and multiple frees.

2009-05-12 16:14  tlaino

	* [r8512] array_types.F, qs_initial_guess.F: prettify

2009-05-12 16:13  tlaino

	* [r8511] dbcsr_operations.F, dbcsr_util.F: restoring NAG compiler
	  (which was broken after the last commit)

2009-05-12 16:12  tlaino

	* [r8510] c_mpi_calls.F: module name must match filename (this is
	  case sensitive!)

2009-05-12 15:38  vweber

	* [r8509] OBJECTDEFS, array_types.F,
	  btree__nametype1__k__nametype2__v.instantiation,
	  btree__nametype1__k__nametype2__v.template, btree_i8_k_i4_v.F,
	  c_mpi_calls.F, cp_bcsr_operations.F, cp_control_types.F,
	  cp_control_utils.F, cp_dbcsr_operations.F, dbcsr_methods.F,
	  dbcsr_operations.F, dbcsr_types.F, dbcsr_util.F,
	  input_cp2k_dft.F, message_passing.F, qs_initial_guess.F: (Urban
	  Borstnik) Initial distributed block compressed sparse row matrix
	  routines to support linear scaling.
	  (Some fixed come shortly.)

2009-05-11 17:52  tlaino

	* [r8508] se_fock_matrix_coulomb.F, se_fock_matrix_integrals.F,
	  semi_empirical_int_ana.F, semi_empirical_int_utils.F,
	  semi_empirical_utils.F: SE LR correction (3rd part) : bunch of
	  bug fixes..

2009-05-10 20:40  tlaino

	* [r8507] ewalds_multipole.F, ewalds_multipole_sr.f90,
	  se_fock_matrix_coulomb.F, se_fock_matrix_integrals.F,
	  semi_empirical_int_ana.F, semi_empirical_int_num.F,
	  semi_empirical_integrals.F: SE LR correction (2nd part)

2009-05-08 15:18  jgh

	* [r8506] atom_electronic_structure.F, atom_fit.F, atom_output.F,
	  atom_pseudo.F, atom_types.F, atom_utils.F: prettify

2009-05-08 14:38  jgh

	* [r8505] atom_electronic_structure.F, atom_energy.F, atom_fit.F,
	  atom_kind_orbitals.F, atom_output.F, atom_pseudo.F, atom_types.F,
	  atom_utils.F, input_cp2k_atom.F: New functionality in Atom code
	  (pseudo potential optimization); some new defaults and bug fixes;
	  All regtests for atom code reset

2009-05-07 18:33  vondele

	* [r8504] task_list_methods.F: use rank reordering on the
	  multigrids to improve load balancing (Iain Bethune).

2009-05-07 18:32  vondele

	* [r8503] qs_wf_history_methods.F, rt_propagation_methods.F: cite
	  aspc where used

2009-05-07 13:06  tlaino

	* [r8502] cp_cfm_basic_linalg.F, rt_propagation.F,
	  rt_propagation_methods.F: prettify

2009-05-07 13:02  fschiff

	* [r8501] cp_cfm_basic_linalg.F, input_constants.F,
	  input_cp2k_dft.F, rt_make_propagators.F, rt_matrix_exp.F,
	  rt_propagation.F, rt_propagation_methods.F: bug fix in pade_only
	  imaginary (thanks to Matthias)
	  added Arnoldi subspace algorithm for the matrix exponential

2009-05-07 12:07  tlaino

	* [r8500] qmmm_se_energy.F, qmmm_se_forces.F, scp_dispersion.F,
	  se_core_core.F, se_fock_matrix.F, se_fock_matrix_coulomb.F,
	  se_fock_matrix_exchange.F, semi_empirical_int_ana.F,
	  semi_empirical_int_gks.F, semi_empirical_int_num.F,
	  semi_empirical_int_utils.F, semi_empirical_types.F: SE LR
	  correction (1st part)

2009-05-07 07:07  tlaino

	* [r8499] qs_environment.F, se_fock_matrix_coulomb.F,
	  semi_empirical_types.F, semi_empirical_utils.F: taper for SE LR
	  correction

2009-05-06 17:37  tlaino

	* [r8498] cp_control_types.F, cp_control_utils.F, input_cp2k_dft.F,
	  qs_environment_types.F, qs_neighbor_lists.F,
	  se_fock_matrix_coulomb.F: additional NL for SE LR correction

2009-05-06 14:48  tlaino

	* [r8497] OBJECTDEFS, nddo_methods.F, nddo_methods_dbg.F,
	  nddo_methods_dbg.h, qs_energy.F, qs_force.F, qs_ks_methods.F,
	  qs_semi_empirical_hamiltonian.F, se_core_core.F,
	  se_core_matrix.F, se_fock_matrix.F, se_fock_matrix_coulomb.F,
	  se_fock_matrix_dbg.F, se_fock_matrix_exchange.F,
	  se_fock_matrix_integrals.F: reorganization and splitting of the
	  nddo_module in different modules. Getting rid of one level call
	  in qs_semi_empirical_hamiltonian..
	  Preliminary framework for NDDO-long range correction (not yet
	  there)

2009-05-04 19:33  tlaino

	* [r8496] bfgs_optimizer.F, cell_opt.F, cg_optimizer.F,
	  cp_lbfgs_geo.F, cp_output_handling.F, geo_opt.F,
	  gopt_f_methods.F, gopt_f_types.F, input_cp2k_check.F,
	  input_cp2k_motion.F: fix iteration index for optimizers (cell,
	  geo and rot) when restarting (bug reported
	  by Maricarmen).

2009-05-04 12:26  krack

	* [r8495] pair_potential.F: bug fix for optional argument

2009-05-02 12:30  vondele

	* [r8494] lib/fft_lib.F: fix intent

2009-05-02 12:27  vondele

	* [r8493] lib/fft_lib.F: fix number of arguments

2009-05-01 11:47  jgh

	* [r8492] cp_fm_diag.F, nddo_methods.F, qs_force.F,
	  qs_initial_guess.F, qs_scf.F, qs_scf_methods.F,
	  qs_semi_empirical_hamiltonian.F: NDDO pseudodiagonalization using
	  block-Jacobi (1 regtest);
	  NDDO stress tensor (1 regtest), might need further testing

2009-04-30 20:31  vweber

	* [r8490] ai_spin_orbit.F, qs_spin_orbit.F: added wrapping for 3
	  centers integral. reset few regs.

2009-04-30 18:41  vondele

	* [r8489] lib/fft_lib.F: fix definition to match call sites

2009-04-30 09:53  vweber

	* [r8488] qs_elec_field.F, qs_spin_orbit.F: another array
	  initalizations

2009-04-30 07:31  vweber

	* [r8487] qs_operators_ao.F: fix array inits.

2009-04-29 22:12  tlaino

	* [r8485] semi_empirical_int_gks.F: clean and pretty

2009-04-29 15:07  cjmundy

	* [r8484] semi_empirical_int_gks.F: Modifications due to GKS. Now
	  both multipole ewalds give same results to
	  micro-hartree.

2009-04-27 16:11  jgh

	* [r8480] nddo_methods.F, scp_dispersion.F: SCP NDDO dispersion
	  terms: add energy to total energy correctly

2009-04-27 14:59  jgh

	* [r8479] semi_empirical_int_gks.F: Fix bug (typo) in Slater
	  screening integral derivatives

2009-04-27 11:17  jgh

	* [r8478] nddo_methods.F: SCP NDDO/EWALD: initialize pointer

2009-04-27 07:42  vweber

	* [r8477] xc.F: fix bug indexing array.

2009-04-26 16:09  jgh

	* [r8476] nddo_methods.F: Bug fix for NDDO LSD with EWALD

2009-04-25 20:40  marcella

	* [r8474] cp_fm_basic_linalg.F, input_constants.F,
	  input_cp2k_dft.F, qs_environment_types.F, qs_gspace_mixing.F,
	  qs_initial_guess.F, qs_scf.F, qs_scf_methods.F, qs_scf_types.F,
	  scf_control_types.F, xas_tp_scf.F: diis excluded when mixing in
	  reciprocal space is active
	  different options for cholesky reduce to improve scaling

2009-04-25 08:41  tlaino

	* [r8473] cp_control_utils.F: fix dangling pointer

2009-04-24 16:33  tlaino

	* [r8472] nddo_methods.F, semi_empirical_int_gks.F: prettify and
	  clean

2009-04-24 15:43  jgh

	* [r8471] nddo_methods.F, semi_empirical_int_gks.F: Bug in
	  self-terms of EWALD_GKS (still needs work)

2009-04-24 14:21  mguidon

	* [r8470] hfx_derivatives.F, hfx_energy_potential.F,
	  hfx_load_balance_methods.F, hfx_types.F, input_cp2k_hfx.F: Many
	  changes related to parallel scaling. New way of distributing the
	  load, introducing
	  pair lists in order to quickly walk through set_pair
	  intercations, removing expensive
	  hash calls... All in all this scales now up to 64k processes :-).
	  Still many things left to be cleaned...

2009-04-23 07:42  fschiff

	* [r8468] rt_propagation.F: forgot to commit a file (sorry for
	  that)

2009-04-22 17:16  tlaino

	* [r8466] input_cp2k_dft.F, input_cp2k_restarts.F, qs_energy.F,
	  qs_force.F, qs_ks_methods.F: prettify

2009-04-22 16:05  fschiff

	* [r8464] OBJECTDEFS, cp_control_types.F, cp_control_utils.F,
	  efield_utils.F, input_constants.F, input_cp2k_dft.F,
	  input_cp2k_restarts.F, md_run.F, qs_energy.F, qs_energy_types.F,
	  qs_environment_types.F, qs_force.F, qs_force_types.F,
	  qs_ks_methods.F, qs_mo_types.F, rt_make_propagators.F,
	  rt_matrix_exp.F, rt_propagation_output.F, rt_propagation_types.F,
	  rt_propagation_utils.F, xas_restart.F: first implementation of a
	  nonperiodic laser_fild (be carful when using,
	  it is not symmetric around the center of the cell, will be
	  changed)
	  added restart of the complex RTP wavefunction
	  new estimate for the 2-norm of the matrix used for the
	  exponential

2009-04-22 13:00  vweber

	* [r8463] ai_os_rr.F, qs_linres_current.F,
	  qs_linres_current_utils.F, qs_linres_op.F, qs_operators_ao.F: add
	  new integral code for the l and p operators.

2009-04-21 06:00  tlaino

	* [r8462] OBJECTDEFS, cp2k_runs.F, cuda_cublas.F, cuda_memory.F,
	  pw_methods_cuda.F: CUDA: Initial support for double precision
	  BLAS (Ben)

2009-04-18 13:15  jgh

	* [r8461] qs_environment.F: prettify

2009-04-18 13:01  jgh

	* [r8460] qs_environment.F, qs_wf_history_methods.F,
	  replica_methods.F: Wavefunction extrapolation for methods with
	  unit overlap matrix; 4 new regtests;
	  reset 57 regtests

2009-04-17 17:16  tlaino

	* [r8459] qs_energy.F, scp_dispersion.F: prettify

2009-04-17 14:58  vweber

	* [r8458] qs_linres_current.F, qs_linres_op.F: get rid of the do
	  i=1,-1 and rm a useless write

2009-04-17 14:31  vweber

	* [r8457] cp_fm_basic_linalg.F, qs_linres_current.F: reduce memory
	  usage while building chi (one center), reset regs.

2009-04-17 12:46  vweber

	* [r8456] qs_linres_methods.F: fix out of bound while writting
	  restart file.

2009-04-17 11:45  vondele

	* [r8455] qs_collocate_density.F, qs_integrate_potential.F,
	  qs_linres_current.F, realspace_grid_types.F, task_list_methods.F:
	  introduce technology for rank remapping of the multigrids (Iain
	  Bethune)

2009-04-17 09:28  jgh

	* [r8454] qs_energy.F, scp_dispersion.F,
	  semi_empirical_mpole_methods.F: SCP NDDO dispersion added

2009-04-16 18:37  tlaino

	* [r8452] qs_environment.F, semi_empirical_int_gks.F: fix
	  initialization

2009-04-16 18:06  tlaino

	* [r8451] qs_energy.F, scp_dispersion.F: prettify

2009-04-16 18:06  tlaino

	* [r8450] cp_parser_types.F: bug fix in parallel

2009-04-16 15:58  vondele

	* [r8449] qs_scf_post_gpw.F: fix io bug in parallel

2009-04-16 14:23  vondele

	* [r8448] stm_images.F: fix end of record error (gfortran) by
	  providing an explicit format

2009-04-16 12:20  vweber

	* [r8446] qs_energy.F: fix diassociated pointer

2009-04-16 09:03  marcella

	* [r8445] input_cp2k_dft.F, qs_linres_current.F,
	  qs_linres_current_utils.F, qs_loc_methods.F, qs_scf_post_gpw.F,
	  stm_images.F, xas_methods.F: cube files are now by default
	  overwritten (MO_CUBES, WANNIER_CUBES, TOT_DENSITY_CUBE,...),
	  in order to have them appended instead, one can add the
	  keyword APPEND in the corresponding print subsection

2009-04-16 07:01  jgh

	* [r8444] qs_energy.F, qs_force.F, qs_ks_methods.F,
	  scp_dispersion.F, scp_environment.F: SCP dispersion moved to
	  energy calculation

2009-04-15 12:36  vondele

	* [r8443] hfx_communication.F, hfx_energy_potential.F: more
	  potential overflows

2009-04-15 12:28  vondele

	* [r8442] hfx_energy_potential.F: fix a potential overflow

2009-04-15 12:16  vondele

	* [r8441] hfx_types.F: fix a bug in image cell generation of large
	  systems or short R_c

2009-04-15 07:55  tlaino

	* [r8440] semi_empirical_int_gks.F: remove duplications,
	  refactoring, fix few more loop indexes, added minimal doxygen
	  info

2009-04-14 18:57  tlaino

	* [r8439] semi_empirical_int_gks.F, semi_empirical_mpole_methods.F:
	  speed-up int_gks: using the fortran hierarchy (by column).
	  Collecting common
	  pieces of codes: avoid duplications. Reset 1 for numerics
	  (1.0E-14)

2009-04-14 18:07  tlaino

	* [r8438] nddo_methods.F, qmmm_se_energy.F, qmmm_se_forces.F,
	  semi_empirical_int_ana.F, semi_empirical_int_gks.F,
	  semi_empirical_int_num.F, semi_empirical_types.F: clean
	  duplications

2009-04-14 16:54  jgh

	* [r8436] nddo_methods.F, semi_empirical_int_gks.F,
	  semi_empirical_mpole_methods.F, semi_empirical_mpole_types.F,
	  semi_empirical_types.F: NDDO: make it possible to combine
	  PNNL/SLATER integrals with standard EWALD code

2009-04-14 16:13  tlaino

	* [r8435] semi_empirical_int_gks.F, semi_empirical_mpole_methods.F:
	  get rid of the alternative integral order and use the CP2K
	  (MOPAC) instead.
	  Make GKS compatible to d-orbitals (array sizes). Avoid too many
	  zerofications: speed-up.

2009-04-14 13:36  tlaino

	* [r8434] cp_control_utils.F: stop if ewald_gks is requested with
	  other parameterization than PNNL

2009-04-14 13:36  tlaino

	* [r8433] semi_empirical_mpole_methods.F: added debug

2009-04-14 12:14  tlaino

	* [r8432] semi_empirical_int_gks.F: prettify

2009-04-14 11:08  tlaino

	* [r8431] cp_control_utils.F: setting default integral_screening to
	  Slater for PNNL and print a warning
	  message in case of different input setup

2009-04-14 10:50  tlaino

	* [r8430] semi_empirical_int_gks.F, semi_empirical_mpole_methods.F,
	  semi_empirical_mpole_types.F: remove duplications

2009-04-14 10:35  tlaino

	* [r8429] semi_empirical_mpole_methods.F, semi_empirical_utils.F:
	  building multipoles only when strictly required..

2009-04-14 09:42  tlaino

	* [r8428] OBJECTDEFS, nddo_methods.F, nddo_methods_dbg.F,
	  nddo_methods_dbg.h, semi_empirical_mpole_methods.F: bug fix.
	  refactoring + reset

2009-04-13 17:51  tlaino

	* [r8426] semi_empirical_int_gks.F: clean

2009-04-13 17:38  tlaino

	* [r8425] semi_empirical_parameters.F: prettify

2009-04-13 12:19  cjmundy

	* [r8423] semi_empirical_parameters.F: Committed a refined
	  parameter set by GKS. Now benchmarks are established.

2009-04-13 10:17  jgh

	* [r8422] semi_empirical_utils.F: Set consistent cutoff for
	  EWALD_GKS

2009-04-13 10:16  jgh

	* [r8421] dkh_main.F: prettify

2009-04-13 09:26  jgh

	* [r8420] OBJECTDEFS, atom.F, atom_basis.F, atom_energy.F,
	  atom_fit.F, atom_operators.F, atom_output.F, atom_pseudo.F,
	  atom_types.F, input_constants.F, input_cp2k_atom.F, powell.F:
	  Atom code: prepare for parameter optimizations

2009-04-13 09:17  jgh

	* [r8419] qs_initial_guess.F: SE Code initialization: special case
	  for hydrogen with sp basis

2009-04-13 08:47  jgh

	* [r8418] dkh_main.F: Allow for DKH(0) and DKH(1) calcuations in
	  atom code; reset 2 tests

2009-04-10 15:13  jgh

	* [r8416] cp_control_types.F, cp_control_utils.F,
	  external_potential_types.F, input_constants.F, input_cp2k_dft.F,
	  kg_environment_methods.F, qs_collocate_density.F,
	  qs_core_hamiltonian.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_integrate_potential.F,
	  qs_ks_methods.F: Calculate local pseudopotential on real space
	  grid, 2 new regtests;
	  Virial not yet working, default is to use analytic integrals.

2009-04-10 13:54  tlaino

	* [r8415] nddo_methods.F, semi_empirical_utils.F: clean

2009-04-10 13:50  tlaino

	* [r8414] nddo_methods.F, semi_empirical_int_gks.F,
	  semi_empirical_integrals.F, semi_empirical_mpole_methods.F,
	  semi_empirical_types.F: prettify

2009-04-10 12:49  jgh

	* [r8413] semi_empirical_int_gks.F: New NDDO integral routine using
	  Slater screening

2009-04-10 12:45  jgh

	* [r8412] OBJECTDEFS, cp_control_types.F, cp_control_utils.F,
	  input_constants.F, input_cp2k_dft.F, nddo_methods.F,
	  qs_environment.F, qs_scf.F, scf_control_types.F,
	  semi_empirical_integrals.F, semi_empirical_mpole_methods.F,
	  semi_empirical_mpole_types.F, semi_empirical_types.F,
	  semi_empirical_utils.F: New integral routines using Slater type
	  screening and Ewald; 2 regtests

2009-04-08 14:05  marcella

	* [r8411] qs_scf.F: bug fix

2009-04-08 09:45  tlaino

	* [r8409] qs_gspace_mixing.F, qs_initial_guess.F,
	  qs_integrate_potential.F, qs_scf.F: prettify

2009-04-08 08:33  vweber

	* [r8408] qs_linres_current.F, qs_linres_current_utils.F,
	  qs_linres_op.F, qs_linres_types.F: deallocate matrices when
	  possible, and get rid of the last get_submatrix.

2009-04-08 05:40  marcella

	* [r8406] qs_gspace_mixing.F, qs_initial_guess.F, qs_scf.F,
	  qs_scf_types.F: added a second type of broyden mixing

2009-04-08 05:39  marcella

	* [r8405] input_constants.F, input_cp2k_dft.F: a second type of
	  broyden mixing is added

2009-04-08 05:36  marcella

	* [r8404] qs_integrate_potential.F, qs_ks_methods.F: bug fix in
	  force_rho_core on atoms of gpw_type in a gapw calculation, one
	  regtest added

2009-04-06 21:44  marcella

	* [r8398] cp_fm_diag.F: pretty

2009-04-06 21:36  marcella

	* [r8396] cp_fm_diag.F, input_cp2k_dft.F, qs_initial_guess.F,
	  qs_ot.F, qs_scf.F, qs_scf_methods.F, qs_scf_types.F,
	  qs_tddfpt_eigensolver.F, rel_control_types.F,
	  scf_control_types.F, stm_images.F, xas_tp_scf.F: the syevx
	  (partial spectrum) scalapack routine is replaced by
	  syevd (full spectrum), which in most of the cases seems to be
	  faster and to require significantly smaller memory allocation.
	  Some regtests need to be resetted

2009-04-03 11:46  tlaino

	* [r8395] qs_linres_methods.F: prettify

2009-04-03 08:53  vweber

	* [r8394] qs_linres_methods.F: added flushing.

2009-04-03 08:04  vweber

	* [r8393] qs_linres_atom_current.F: fixed diassociated pointer
	  arising with gapw and no soft function.

2009-04-02 15:01  vweber

	* [r8390] qs_linres_atom_current.F: fix initialization of a
	  variable.

2009-04-02 13:56  vweber

	* [r8389] hartree_local_methods.F, qs_electric_field_gradient.F,
	  qs_harmonics_atom.F, qs_linres_atom_current.F, qs_rho0_ggrid.F,
	  qs_rho0_methods.F, qs_rho_atom_methods.F, qs_vxc_atom.F:
	  spherical harmonics: reduced mem usage. reset some regs.

2009-04-01 16:47  jgh

	* [r8387] core_ppl.F: Remove debug code

2009-04-01 16:24  jgh

	* [r8386] core_ppl.F: Speedup of local pseudopotential terms; reset
	  60 regtests

2009-04-01 12:42  mguidon

	* [r8385] hfx_communication.F, hfx_derivatives.F,
	  hfx_energy_potential.F, hfx_screening_methods.F, t_c_g0.F:
	  Broadcast the data for trucanted HFX instead of loading it from
	  file

2009-04-01 06:07  tlaino

	* [r8384] ewalds_multipole.F: bug fix

2009-03-31 21:07  tlaino

	* [r8383] qs_energy_types.F: fix initialization

2009-03-31 20:51  mguidon

	* [r8382] hfx_communication.F, hfx_derivatives.F,
	  hfx_energy_potential.F, hfx_types.F, input_cp2k_hfx.F,
	  qs_ks_methods.F: Added possibility to run alpha and beta spin
	  seperately, which saves half of the memory used for the
	  density/fock matrices. New routines for calculating the exchange
	  energy. Removed expensive way of calculating the sparsity of the
	  KS matrix. Adiabatically rescaled hybrids still need refactoring

2009-03-31 15:29  vondele

	* [r8381] qs_core_hamiltonian.F, qs_neighbor_lists.F,
	  sparse_matrix_output.F: Consistent printout, no printing for
	  forces, speedup message passing of list/mat stats.

2009-03-31 14:59  vondele

	* [r8380] hfx_communication.F: join mp_max

2009-03-31 14:53  vondele

	* [r8379] message_passing.F: added mp_max_8iv

2009-03-31 13:57  vondele

	* [r8378] hfx_energy_potential.F: join mp_sum of scalars

2009-03-30 15:29  vondele

	* [r8377] hfx_derivatives.F: add timings to derivate code

2009-03-30 14:13  vondele

	* [r8376] hfx_communication.F, message_passing.F: prettify

2009-03-30 13:21  vondele

	* [r8375] hfx_communication.F, hfx_energy_potential.F,
	  message_passing.F: updated get_is_assoc_atomic_block

2009-03-30 10:16  vondele

	* [r8374] hfx_communication.F, hfx_energy_potential.F:
	  get_is_assoc_atomic_block: refactored communication step out of
	  hfx_energy_potential, to b further rewritten

2009-03-30 07:17  vondele

	* [r8373] hfx_communication.F, hfx_energy_potential.F,
	  hfx_load_balance_methods.F: sync before/after a ring of isendrecv
	  to speedup the message passing, and avoid flooding
	  of busy nodes by messages from a chain of idle neighbors

2009-03-27 19:06  vondele

	* [r8371] hfx_energy_potential.F, hfx_screening_methods.F: fix
	  potential overflow

2009-03-27 17:05  mguidon

	* [r8369] hfx_communication.F, hfx_derivatives.F,
	  hfx_energy_potential.F, hfx_screening_methods.F, hfx_types.F,
	  input_cp2k_hfx.F, qs_ks_methods.F: Only store upper diagonal fock
	  and density matrices and introduce some caching to make index
	  conversion cache friendly

2009-03-27 11:17  vondele

	* [r8368] message_passing.F: bug fix accounting of sync

2009-03-26 21:28  tlaino

	* [r8367] cp_parser_methods.F: skipping comments for pre-processing
	  (bug reported by Joost)

2009-03-26 17:16  tlaino

	* [r8366] cp2k_debug.F: more info during debug runs

2009-03-26 12:08  tlaino

	* [r8365] ewald_pw_types.F, kg_density.F, kg_gpw_collocate_den.F,
	  kg_gpw_pw_env_methods.F, kg_rspw_methods.F, kg_rspw_types.F,
	  library_tests.F, pme.F, pw_env_methods.F, pw_env_types.F,
	  qs_collocate_density.F, qs_dftb_coulomb.F,
	  qs_integrate_potential.F, qs_linres_current.F,
	  qs_linres_current_utils.F, qs_linres_epr_ownutils.F,
	  qs_linres_nmr_shift.F, qs_rho0_ggrid.F, realspace_grid_types.F,
	  scp_density_methods.F, spme.F, task_list_methods.F: avoid name
	  (realspace_grid_descriptor_p_type) longer than 31 (NAG prints
	  thousands
	  of warnings..): therefore, moving
	  realspace_grid_descriptor_p_type into
	  realspace_grid_desc_p_type and for consistency
	  realspace_grid_descriptor_type into
	  realspace_grid_desc_type.

2009-03-26 11:25  vondele

	* [r8364] ewald_pw_types.F, kg_density.F, kg_gpw_collocate_den.F,
	  kg_gpw_pw_env_methods.F, kg_rspw_methods.F, kg_rspw_types.F,
	  library_tests.F, pme.F, pw_env_methods.F, pw_env_types.F,
	  qs_collocate_density.F, qs_dftb_coulomb.F,
	  qs_integrate_potential.F, qs_linres_current.F,
	  qs_linres_current_utils.F, qs_linres_epr_ownutils.F,
	  qs_linres_nmr_shift.F, qs_rho0_ggrid.F, realspace_grid_types.F,
	  scp_density_methods.F, spme.F, task_list_methods.F: and prettify

2009-03-26 11:15  vondele

	* [r8363] OBJECTDEFS, cp__el_name__pool_types.instantiation,
	  cp_rs_pool_types.F, cube_utils.F, dgs.F, ewald_pw_types.F,
	  kg_density.F, kg_environment_methods.F, kg_gpw_collocate_den.F,
	  kg_gpw_pw_env_methods.F, kg_rspw_methods.F, kg_rspw_types.F,
	  library_tests.F, pme.F, pme_tools.F, pw_env_methods.F,
	  pw_env_types.F, qs_collocate_density.F, qs_dftb_coulomb.F,
	  qs_integrate_potential.F, qs_linres_current.F,
	  qs_linres_current_utils.F, qs_linres_epr_ownutils.F,
	  qs_linres_nmr_shift.F, qs_rho0_ggrid.F, realspace_grid_types.F,
	  scp_density_methods.F, spme.F, task_list_methods.F: cleanup:
	  remove rs_pools and split rs_grid_type (Iain Bethune)

2009-03-26 10:09  tlaino

	* [r8362] cp_control_types.F, input_constants.F,
	  input_cp2k_poisson.F, multipole_types.F, nddo_methods.F,
	  qmmm_se_energy.F, qmmm_se_forces.F, qs_environment.F,
	  semi_empirical_int_ana.F, semi_empirical_int_num.F,
	  semi_empirical_int_utils.F, semi_empirical_types.F: enabling
	  max_multipole for SE + regtest

2009-03-26 10:01  tlaino

	* [r8361] environment.F: prettify

2009-03-26 09:13  vondele

	* [r8360] environment.F: force flush at end

2009-03-25 19:18  vondele

	* [r8359] hfx_derivatives.F, hfx_energy_potential.F,
	  hfx_load_balance_methods.F: fix overflow for large systems

2009-03-25 15:24  tlaino

	* [r8358] cp_parser_inpp_methods.F, cp_parser_methods.F: expand
	  $VAR as well as ${VAR}

2009-03-25 14:26  mguidon

	* [r8357] hfx_derivatives.F, hfx_energy_potential.F,
	  hfx_load_balance_methods.F: Hash-Table Index based on natom^3
	  instead of natom^2, which leads to better load balance for huge
	  number of CPUs

2009-03-25 11:56  mguidon

	* [r8356] hfx_distribution_mc.F: Not needed any longer

2009-03-25 11:51  mguidon

	* [r8355] OBJECTDEFS, hfx_load_balance_methods.F, hfx_types.F:
	  Cleanup, removed everything related to Monte Carlo load balancing

2009-03-25 09:57  tlaino

	* [r8354] ewalds_multipole.F, nddo_methods.F, qs_energy_types.F,
	  semi_empirical_utils.F: consistent exchange cutoff for SE; more
	  debug info and adding the nuclear
	  multipolar contribution for SE to the proper energy term. Reset 2
	  for numerics

2009-03-25 07:51  tlaino

	* [r8353] rt_make_propagators.F, rt_matrix_exp.F: prettify

2009-03-24 09:15  fschiff

	* [r8351] rt_make_propagators.F, rt_matrix_exp.F: parallel bug fix,
	  removed remaining debug write statements

2009-03-23 17:18  jgh

	* [r8350] atom_operators.F, atom_utils.F, paw_proj_set_types.F,
	  qs_ks_atom.F, qs_linres_atom_current.F, qs_oce_methods.F,
	  qs_rho_atom_methods.F, xray_diffraction.F: Bug fix for GAPW (more
	  local bsf than projectors), added one regtest

2009-03-23 10:59  tlaino

	* [r8349] message_passing.F, nddo_methods.F,
	  qs_linres_atom_current.F: prettify

2009-03-23 10:45  vweber

	* [r8348] input_cp2k_dft.F, qs_elec_field.F, qs_fermi_contact.F,
	  qs_linres_atom_current.F, qs_linres_current_utils.F,
	  qs_linres_methods.F, qs_linres_module.F, qs_linres_types.F,
	  qs_spin_orbit.F: added restart for the linear response.

2009-03-23 10:44  fawzi

	* [r8347] message_passing.F: skip mp_sum for 0 dim arrays so that
	  bogus checks of array overlap in mpi
	  implementations like impi do not fail if the compiler uses a
	  unique object for
	  all 0 dim arrays.

2009-03-20 09:01  tlaino

	* [r8346] semi_empirical_int_utils.F: bug fix

2009-03-20 09:00  tlaino

	* [r8345] nddo_methods.F: prettify

2009-03-19 18:41  tlaino

	* [r8344] cell_opt_utils.F, cell_types.F, input_cp2k_restarts.F,
	  input_cp2k_subsys.F, topology_cif.F: providing the possibility to
	  give in input cell angles, useful for specifying
	  non-orthorombic cells together with the ABC keyword.

2009-03-19 15:55  vondele

	* [r8343] hfx_derivatives.F, hfx_energy_potential.F,
	  hfx_screening_methods.F: refined the way the radius is computed /
	  fitted. In particular alway keep it positive

2009-03-19 13:22  vweber

	* [r8342] input_constants.F, input_cp2k_dft.F, preconditioner.F,
	  qs_core_hamiltonian.F, qs_linres_current_utils.F,
	  qs_linres_methods.F, qs_linres_module.F, qs_p_env_methods.F:
	  merged linres and ot preconditioners. reset few regs.

2009-03-19 13:16  vondele

	* [r8341] hfx_screening_methods.F, qs_interactions.F: improve
	  Powell fitting of screening functions.

2009-03-19 08:59  tlaino

	* [r8338] semi_empirical_utils.F: bug fix

2009-03-19 00:17  tlaino

	* [r8337] qs_environment.F: prettify

2009-03-19 00:02  tlaino

	* [r8336] input_cp2k_dft.F, qs_environment.F,
	  semi_empirical_utils.F: better choice of defaults for Coulomb and
	  Exchange cutoffs (SE).

2009-03-18 20:58  vondele

	* [r8335] hfx_distribution_mc.F, hfx_load_balance_methods.F:
	  improved hfx load balance. Still needs serious refactoring.

2009-03-18 19:39  vondele

	* [r8334] qs_operators_ao.F: Fix OMP compile

2009-03-18 16:14  tlaino

	* [r8332] topology_amber.F: bug fix: using QMMM with AMBER native
	  prmtop files (reported by Marius Retegan)

2009-03-18 15:26  tlaino

	* [r8331] input_cp2k_dft.F: changing default units (from bohr ->
	  angstrom)

2009-03-18 15:16  marcella

	* [r8330] qs_mo_types.F: deleted useless and disturbing change in
	  the restart file, sorry

2009-03-18 13:24  fschiff

	* [r8328] rt_matrix_exp.F: bug fix, wrong index for paralell runs

2009-03-18 12:51  vondele

	* [r8327] xc_b97.F: Fix value of param for orig B97 (Yun Ding).

2009-03-18 09:40  tlaino

	* [r8326] cp_cfm_basic_linalg.F, qs_energy.F, qs_moments.F:
	  prettify

2009-03-18 09:13  fschiff

	* [r8323] OBJECTDEFS, cp_cfm_basic_linalg.F, cp_control_types.F,
	  cp_control_utils.F, input_constants.F, input_cp2k_dft.F,
	  md_run.F, qs_energy.F, qs_moments.F, rt_make_propagators.F,
	  rt_matrix_exp.F, rt_propagation.F, rt_propagation_methods.F,
	  rt_propagation_types.F: some more rtp and EMD, new propagators,
	  new matrix exponential,
	  enabled periodic dipole, aspc extrapolation for all methods

2009-03-17 16:28  tlaino

	* [r8322] cp_control_types.F, cp_control_utils.F, input_cp2k_dft.F,
	  nddo_methods.F, qmmm_se_energy.F, qmmm_se_forces.F,
	  qs_environment.F, qs_environment_types.F, qs_interactions.F,
	  qs_neighbor_lists.F, semi_empirical_int_ana.F,
	  semi_empirical_int_debug.F, semi_empirical_int_debug.h,
	  semi_empirical_int_num.F, semi_empirical_int_utils.F,
	  semi_empirical_integrals.F, semi_empirical_types.F,
	  semi_empirical_utils.F, taper_types.F: deleting the several RC_*
	  keywords in SE and introducing several section for
	  COULOMB, EXCHANGE and SCREENING. Added different taper functions
	  for the
	  several terms and reset 2 regtests for numerics.

2009-03-17 15:59  vweber

	* [r8321] ai_elec_field.F, ai_spin_orbit.F, input_cp2k_dft.F,
	  qs_elec_field.F, qs_linres_issc_utils.F, qs_linres_module.F,
	  qs_linres_op.F, qs_linres_types.F, qs_spin_orbit.F: issc: added
	  response for the fc, pso and efg perturbations. added regs for
	  the responses.

2009-03-16 22:01  marcella

	* [r8320] qs_gspace_mixing.F: bug fix

2009-03-16 20:57  vweber

	* [r8319] OBJECTDEFS, ai_elec_field.F, input_cp2k_dft.F,
	  qs_elec_field.F, qs_linres_op.F, qs_spin_orbit.F: added electric
	  field gradient integrals, rm useless arrays, reset a reg.

2009-03-16 16:01  marcella

	* [r8314] qs_collocate_density.F, qs_mo_types.F,
	  qs_modify_pab_block.F, qs_scf_post_gpw.F, qs_scf_post_se.F,
	  stm_images.F: Some extension to the calculation of STM images, to
	  allow the use of different
	  tip orbitals

2009-03-16 16:00  marcella

	* [r8313] OBJECTDEFS, cp_sm_fm_interactions.F, input_constants.F,
	  input_cp2k_dft.F, kg_scf.F, kg_scf_types.F, qs_gspace_mixing.F,
	  qs_ks_methods.F, qs_scf.F, qs_scf_methods.F, qs_scf_types.F,
	  scf_control_types.F, xas_methods.F, xas_tp_scf.F: Some changes in
	  the available mixing procedures, as used in QS calculations
	  together
	  with diagonalization algorithms. A new section DFT%SCF%MIXING
	  should be used to specify type of mixing and related parameters.
	  Note: the old keyword DFT%SCF%MIXING is no longer valid.
	  The available mixing procedures are at the moment the direct
	  density-matrix mixing (default),
	  the Kerker damping, the Pulay mixing, and the Broyden mixing. The
	  latter three are performed in
	  reciprocal space, therefore are applied only to the density
	  already on the grid.
	  When OT is used, no mixing is active. Some regtest are added

2009-03-16 12:53  tlaino

	* [r8310] atom.F: prettify

2009-03-16 12:49  jgh

	* [r8309] atom.F, atom_types.F, input_cp2k_atom.F: Atom code: small
	  updates and bug fixes; added 103 regtests

2009-03-16 12:46  tlaino

	* [r8308] ai_os_rr.F, ai_spin_orbit.F, qs_spin_orbit.F: adjust
	  order of arguments and propagate error

2009-03-13 15:32  vweber

	* [r8305] OBJECTDEFS, ai_fermi_contact.F, ai_os_rr.F,
	  ai_spin_orbit.F, input_cp2k_dft.F, qs_linres_op.F,
	  qs_spin_orbit.F: issc: added paramagnetic spin-orbit integrals
	  and generic Obara-Saika reccurence relation for any integral that
	  can be derived from 1/r_C. added checksum to the reg.

2009-03-12 15:48  tlaino

	* [r8304] cp_control_types.F, cp_control_utils.F, input_cp2k_dft.F,
	  nddo_methods.F, qs_environment.F: bug fix

2009-03-12 14:06  vweber

	* [r8303] OBJECTDEFS, ai_fermi_contact.F, input_cp2k_dft.F,
	  qs_fermi_contact.F, qs_linres_module.F, qs_linres_op.F,
	  qs_operators_ao.F: issc: added fermi contact integral and 1 reg.

2009-03-11 22:52  tlaino

	* [r8302] cp_control_utils.F, nddo_methods.F, qmmm_se_energy.F,
	  qmmm_se_forces.F, semi_empirical_int_ana.F,
	  semi_empirical_int_args.h, semi_empirical_int_debug.F,
	  semi_empirical_int_debug.h, semi_empirical_int_num.F,
	  semi_empirical_int_utils.F, semi_empirical_integrals.F,
	  semi_empirical_types.F: KDSO-D SE integrals + regtests

2009-03-11 18:10  tlaino

	* [r8301] topology_amber.F: bug fix [CP2K:1858]

2009-03-09 18:09  tlaino

	* [r8300] OBJECTDEFS, mode_selective.F, molden_utils.F,
	  vibrational_analysis.F: split molden routine into a separate
	  module and dumping in case of standard
	  vibrational analysis all frequencies (either positive or
	  negative)

2009-03-09 10:05  krack

	* [r8299] bibliography.F, input_cp2k_dft.F, input_cp2k_motion.F,
	  qs_wf_history_methods.F, simpar_methods.F: Bibliography updated
	  and citations added

2009-03-06 15:20  mguidon

	* [r8297] xc_xbr_pbe_lda_hole_t_c_lr.F, xc_xpbe_hole_t_c_lr.F: LSD
	  bug fix

2009-03-06 14:00  vondele

	* [r8296] cp_control_types.F, cp_control_utils.F, input_cp2k_dft.F,
	  kg_gpw_collocate_den.F, kg_rspw_methods.F, pw_env_methods.F,
	  qs_integrate_potential.F, task_list_methods.F: cleanup: get rid
	  of useless and untested map_paa

2009-03-06 13:18  vweber

	* [r8295] input_cp2k_dft.F, preconditioner.F, qs_linres_current.F,
	  qs_linres_current_utils.F, qs_linres_epr_ownutils.F,
	  qs_linres_epr_utils.F, qs_linres_methods.F, qs_linres_module.F,
	  qs_linres_nmr_utils.F, qs_linres_op.F, qs_linres_types.F:
	  possibility to select states for the response calculation. added
	  regs.

2009-03-06 11:39  tlaino

	* [r8293] input_cp2k_free_energy.F, input_cp2k_restarts.F,
	  metadynamics.F, metadynamics_types.F, metadynamics_utils.F: bug
	  fix for LANGEVIN on COLVARS. Added a print_key to print COLVARS
	  temperature
	  in an extended scheme. 1 more regtest (Fabio Sterpone and Teo)

2009-03-05 20:04  tlaino

	* [r8291] cp2k_runs.F, input_cp2k.F, input_cp2k_dft.F,
	  integrator.F, integrator_utils.F, md_environment_types.F,
	  md_run.F, qs_energy.F, qs_environment_types.F, qs_force.F,
	  qs_ks_methods.F, qs_scf_post_gpw.F: prettify

2009-03-05 16:41  fschiff

	* [r8289] OBJECTDEFS, cp2k_runs.F, cp_control_types.F,
	  cp_control_utils.F, input_constants.F, input_cp2k.F,
	  input_cp2k_dft.F, integrator.F, integrator_utils.F,
	  md_energies.F, md_environment_types.F, md_run.F, qs_energy.F,
	  qs_environment_types.F, qs_force.F, qs_force_types.F,
	  qs_ks_methods.F, qs_scf_post_gpw.F, rt_matrix_exp.F,
	  rt_propagation.F, rt_propagation_methods.F,
	  rt_propagation_output.F, rt_propagation_types.F,
	  rt_propagation_utils.F: first implementation of Ehrenfest MD and
	  real time propagation in cp2k

2009-03-04 18:24  mguidon

	* [r8288] hfx_energy_potential.F, hfx_types.F: The total available
	  memory for integral storage per MPI-process is now shared by all
	  openMP threads

2009-03-04 13:34  fawzi

	* [r8287] input_cp2k_dft.F: uniforming length of strings in
	  character array

2009-03-04 12:44  fawzi

	* [r8286] OBJECTDEFS, bibliography.F, input_constants.F,
	  input_cp2k_dft.F, input_section_types.F, xc_b97.F,
	  xc_derivatives.F: b97 xc functional

2009-03-03 18:22  tlaino

	* [r8285] cp_control_types.F, cp_control_utils.F,
	  input_constants.F, input_cp2k_dft.F, nddo_methods.F,
	  semi_empirical_expns3_methods.F, semi_empirical_mpole_methods.F:
	  more on semiempirical periodic and reorganization of structures.

2009-03-03 15:29  mguidon

	* [r8284] hfx_energy_potential.F, hfx_libint_interface.F,
	  hfx_types.F, input_cp2k_hfx.F: Some additional printing, more
	  clear MAX_MEMORY handling

2009-03-03 11:12  tlaino

	* [r8283] qs_linres_methods.F, qs_p_env_types.F: prettify

2009-03-03 10:53  vweber

	* [r8282] qs_linres_methods.F, qs_linres_nmr_shift.F,
	  qs_p_env_methods.F, qs_p_env_types.F: removed unused arrays.
	  reduced printing for regs

2009-03-02 11:44  jgh

	* [r8277] ai_verfc.F, core_ae.F: Some speedups for erfc integrals

2009-02-27 15:50  tlaino

	* [r8276] replica_types.F: prettify

2009-02-27 13:08  hforbert

	* [r8275] ep_methods.F, pint_types.F, replica_methods.F,
	  replica_types.F: Changing replica row/col order for forces in
	  PINT so topologically close processors should work on the same
	  replica (other methods that use replica may want to give this a
	  try as well)

2009-02-27 10:11  vweber

	* [r8274] dkh_main.F, input_cp2k_dft.F, qs_linres_current.F,
	  qs_linres_current_utils.F, qs_linres_module.F,
	  qs_linres_nmr_utils.F, qs_linres_types.F: new gauge build. clean
	  some printing. fix memory leaks. modify 2 regs for the new gauge

2009-02-26 20:59  tlaino

	* [r8273] qs_scf_post_gpw.F: bug fix for IO

2009-02-26 18:58  tlaino

	* [r8271] colvar_methods.F, colvar_types.F, input_constants.F,
	  input_cp2k_colvar.F, molecule_kind_types.F: new colvar: angle
	  between two planes + 2 regtests

2009-02-26 16:28  fawzi

	* [r8269] input_cp2k_dft.F, qs_core_hamiltonian.F,
	  qs_scf_post_gpw.F: adding key to print the electronic kinetic
	  energy

2009-02-26 16:26  fawzi

	* [r8268] machine.F, termination.F: improving flushing on
	  termination when flush_should_flush is false

2009-02-26 11:59  tlaino

	* [r8265] qs_moments.F: bug fix charge for non-periodic

2009-02-26 09:03  vondele

	* [r8264] hfx_energy_potential.F: fix omp statements

2009-02-26 08:19  jgh

	* [r8263] OBJECTDEFS, core_ae.F, core_ppl.F, core_ppnl.F,
	  input_cp2k_dft.F, qs_core_hamiltonian.F, qs_environment_types.F,
	  qs_neighbor_lists.F: Refactoring of qs_core_hamiltonian;
	  New scheme to calculate all electron nuclear potential (ERFC),
	  we use the same method as for the local PP, meaning the 3-center
	  lists are gone, except for the DKH and FULL_GAPW cases.
	  99 regtests were reset

2009-02-25 16:07  vondele

	* [r8262] hfx_energy_potential.F: reorganise print order of
	  HFX_MEM_INFO

2009-02-25 14:34  tlaino

	* [r8261] qs_pdos.F: recursive IO not allowed

2009-02-25 11:59  vondele

	* [r8260] hfx_energy_potential.F, hfx_types.F: a couple more
	  timesets

2009-02-25 11:03  vondele

	* [r8259] qs_environment.F: qs_init_subsys does not need to be
	  public

2009-02-24 23:42  tlaino

	* [r8258] qs_moments.F: bug fix evaluation of charge in MOMENTS
	  (bug reported by Ondrej)

2009-02-24 13:07  mguidon

	* [r8257] hfx_energy_potential.F: minor openMP issue

2009-02-23 16:37  tlaino

	* [r8255] paw_proj_set_types.F, qs_ks_atom.F,
	  qs_linres_atom_current.F, qs_oce_methods.F,
	  qs_rho_atom_methods.F, qs_rho_atom_types.F, xray_diffraction.F:
	  prettify

2009-02-23 14:04  jgh

	* [r8254] paw_proj_set_types.F, qs_electric_field_gradient.F,
	  qs_ks_atom.F, qs_linres_atom_current.F, qs_oce_methods.F,
	  qs_rho_atom_methods.F, qs_rho_atom_types.F, xray_diffraction.F:
	  GAPW rewrite: 2nd step;
	  Improved code for projector build up (up to 10x speedup);
	  Compressed storage of projector matrices -> reduced memory usage;
	  Matrix multiplies using compressed storage -> speedup;
	  Compressed matrix size for rho_atom current matrices -> reduce
	  memory and speedup;
	  Some additional intermediate memory needed in rho_atom for
	  density may increase
	  memory for special cases (MOLOPT basis).
	  50 regtests reset.

2009-02-23 13:53  hforbert

	* [r8253] realspace_grid_types.F: Added comment about possible MPI
	  standard violation

2009-02-23 13:46  hforbert

	* [r8252] input_cp2k_motion.F, pint_types.F: For PINT be more
	  flexible with the number of CPUs per bead and change default to
	  try to determine a reasonable value

2009-02-23 12:34  vweber

	* [r8251] qs_linres_current.F, qs_linres_current_utils.F,
	  qs_linres_types.F: makeup.

2009-02-23 07:30  tlaino

	* [r8249] dkh_main.F: restoting single precision compilation (Axel)

2009-02-22 16:58  vondele

	* [r8248] lebedev.F, qs_grid_atom.F, qs_harmonics_atom.F,
	  qs_rho_atom_methods.F, spherical_harmonics.F: add more timings,
	  to trace memory usage

2009-02-22 16:57  vondele

	* [r8247] dkh_main.F: prettify

2009-02-21 15:16  jgh

	* [r8246] atom_operators.F: Activate DKH code also for atomic
	  calculations

2009-02-21 15:06  jgh

	* [r8245] OBJECTDEFS, ai_overlap_ppl.F, ai_verfc.F,
	  atomic_kind_types.F, dkh_main.F, qs_all_potential.F,
	  qs_core_hamiltonian.F: Relativistic DKH code (up to order 3) Jens
	  Thar;
	  Regtests will follow shortly.

2009-02-20 22:43  vweber

	* [r8244] qs_core_hamiltonian.F, qs_linres_atom_current.F,
	  qs_linres_methods.F, qs_oce_methods.F, qs_rho_atom_methods.F,
	  sap_kind_types.F: new projection: avoiding soft-soft contribution
	  for the response. reducing the number of dgemm when possible
	  (juerg). reset some regs.

2009-02-18 22:22  vweber

	* [r8241] qs_ks_atom.F, qs_linres_atom_current.F,
	  qs_rho_atom_methods.F, qs_util.F, sap_kind_types.F: new
	  projection: mv symmetric add outside loops. use dger instead of 2
	  dgemm when possible.
	  better align routines for the screened pair list. reset few regs.

2009-02-18 20:38  vondele

	* [r8240] environment.F, fft_tools.F, global_types.F,
	  input_constants.F, input_cp2k.F, lib/fft_lib.F, lib/fft_plan.F,
	  lib/fftw2_lib.F, lib/fftw3_lib.F, library_tests.F: reapply FFT
	  patch with buf fixed (non-linked-in FFTW properly detected)

2009-02-18 16:32  vondele

	* [r8239] environment.F, fft_tools.F, global_types.F,
	  input_constants.F, input_cp2k.F, lib/fft_lib.F, lib/fft_plan.F,
	  lib/fftw2_lib.F, lib/fftw3_lib.F, library_tests.F: revert FFT
	  patch, for fixing a bug.

2009-02-18 16:30  tlaino

	* [r8238] fist_intra_force.F, fist_nonbond_force.F: removing
	  commented OMP instructions

2009-02-18 16:20  tlaino

	* [r8237] bibliography.F, input_cp2k_mm.F, manybody_eam.F: EAM
	  reference

2009-02-18 15:56  tlaino

	* [r8236] manybody_eam.F, manybody_potential.F: EAM for alloys
	  (Daniele e teo) + regtest

2009-02-18 10:52  vweber

	* [r8235] qs_linres_methods.F: linear solver: check for convergence
	  already with the very first residual. reset some regs.

2009-02-17 20:06  tlaino

	* [r8234] cell_opt_utils.F, cell_types.F, dgs.F, topology_cif.F:
	  bug fix (cell_opt for triclinic cells) + propagating error..

2009-02-17 12:47  vondele

	* [r8233] environment.F, fft_tools.F, global_types.F,
	  input_constants.F, input_cp2k.F, lib/fft_lib.F, lib/fft_plan.F,
	  lib/fftw2_lib.F, lib/fftw3_lib.F, library_tests.F: Another FFT
	  patch (Iain) to have planning also for 3D FFTs

2009-02-17 09:45  krack

	* [r8232] qs_pdos.F: Print occupation numbers (PDOS file)

2009-02-16 21:30  vweber

	* [r8231] core_ppnl.F, qs_ks_atom.F, qs_linres_atom_current.F,
	  qs_oce_methods.F, qs_rho_atom_methods.F, sap_kind_types.F: New
	  projection: screening the projectors, some speedup (up to 2x).
	  reset few regs.

2009-02-16 16:55  krack

	* [r8230] qs_scf_post_gpw.F: update MO occupations even if OT is
	  active

2009-02-16 14:59  krack

	* [r8229] orbital_symbols.F, qs_pdos.F: * print Fermi instead of
	  HOMO energy to provide an useful output even if smearing is
	  applied
	  * print additional header line to describe each column
	  * print atomic kind name instead of kind number which is already
	  specified with the PDOS file name

2009-02-16 12:47  marcella

	* [r8227] input_cp2k_dft.F, qs_pdos.F: dos projected over a list of
	  atoms specified from input

2009-02-13 15:00  vweber

	* [r8225] qs_linres_current_utils.F: fixed previously introduiced
	  printing bug (Samuele).

2009-02-11 21:22  vweber

	* [r8224] qs_linres_current_utils.F: rm printing+cleanup

2009-02-11 18:57  vweber

	* [r8222] qs_linres_current.F: speedup gauge build (2-3x).

2009-02-11 13:33  vondele

	* [r8221] hfx_compression_methods.F, hfx_derivatives.F,
	  hfx_energy_potential.F, hfx_screening_methods.F: count maxvals,
	  fix unit for powell, remove syncs, improve format (Manuel &
	  Joost)

2009-02-11 12:11  vondele

	* [r8220] qs_ks_atom.F: a similar speedup for qs_ks_atom

2009-02-11 09:45  vondele

	* [r8219] timings.F: prettify

2009-02-11 09:43  vondele

	* [r8218] timings.F: clarify error

2009-02-10 20:54  vweber

	* [r8217] qs_linres_atom_current.F, qs_rho_atom_methods.F: new
	  projection: up to 10x faster (blanc). timing slightly worst that
	  old code.

2009-02-10 11:43  mguidon

	* [r8216] hfx_energy_potential.F, hfx_screening_methods.F,
	  hfx_types.F: Fix memory leak

2009-02-10 10:12  vweber

	* [r8215] OBJECTDEFS, input_cp2k_dft.F, qs_linres_issc_utils.F,
	  qs_linres_module.F, qs_linres_types.F: first step toward indirect
	  spin-spin coupling.

2009-02-09 12:50  vondele

	* [r8214] hfx_distribution_mc.F, hfx_load_balance_methods.F,
	  input_cp2k_hfx.F: fixes to the hfx load balancing routines.

2009-02-09 11:53  jgh

	* [r8213] OBJECTDEFS, atomic_kind_types.F, core_ppnl.F,
	  cp_control_types.F, cp_control_utils.F, input_cp2k_dft.F,
	  qs_core_hamiltonian.F, qs_environment_types.F,
	  qs_kpp1_env_methods.F, qs_ks_atom.F, qs_ks_methods.F,
	  qs_linres_atom_current.F, qs_linres_current_utils.F,
	  qs_neighbor_lists.F, qs_oce_methods.F, qs_oce_types.F,
	  qs_rho_atom_methods.F, sap_kind_types.F, xc_pot_saop.F: First
	  step in GAPW code rewrite;
	  New projecton routine (similar to PPNL);
	  Solves a long standing bug (small cells) and uses less agressive
	  screening;
	  Uses less memory (some 3-center lists are gone) but is slower
	  than the old code;
	  53 regtests reset.

2009-02-08 14:36  vondele

	* [r8212] hfx_derivatives.F, hfx_energy_potential.F,
	  hfx_load_balance_methods.F, hfx_types.F: rename a variable for
	  clarity (number_of_integrals -> number_of_atomic_quartets)

2009-02-06 10:21  vweber

	* [r8205] input_cp2k_dft.F, qs_linres_methods.F,
	  qs_linres_module.F, qs_linres_types.F, qs_p_env_methods.F: rm
	  useless keywords. cleaned the nmr/epr regs.

2009-02-05 18:32  vondele

	* [r8204] hfx_energy_potential.F, message_passing.F: report maximum
	  memsize over all mpi tasks

2009-02-05 14:08  vweber

	* [r8203] qs_linres_methods.F: new cg. reset nmr/epr regs.

2009-02-05 14:07  tlaino

	* [r8202] qs_scf_post_gpw.F: prettify

2009-02-05 11:22  vondele

	* [r8201] hfx_energy_potential.F: some more mem info

2009-02-05 11:15  vondele

	* [r8200] hfx_load_balance_methods.F: bug fix for many cores

2009-02-04 19:51  fawzi

	* [r8199] qs_scf_post_gpw.F: delta_dipole without jumps in the
	  periodic case, and always correct (even if other dipoles are
	  calculated)

2009-02-04 19:11  tlaino

	* [r8198] cp_parser_types.F, hfx_screening_methods.F: prettify

2009-02-04 19:10  tlaino

	* [r8197] topology_xyz.F: allowing the parsing of XYZ files that
	  miss the title..

2009-02-04 19:10  tlaino

	* [r8196] topology_amber.F: several bug fixes for reading
	  "non-standard" amber structures ;-)

2009-02-04 19:09  tlaino

	* [r8195] cp_parser_methods.F, cp_parser_types.F: enabling the
	  parsing of white lines..

2009-02-04 13:59  mguidon

	* [r8194] hfx_energy_potential.F, hfx_screening_methods.F,
	  hfx_types.F: Remove hard coded threshold in calculation of pair
	  charge distribution radii

2009-02-03 19:43  mguidon

	* [r8189] hfx_derivatives.F, hfx_energy_potential.F,
	  hfx_libint_interface.F, hfx_load_balance_methods.F,
	  hfx_screening_methods.F, hfx_types.F, input_cp2k_hfx.F: Removed
	  all screening matrices and replaced them by functions. A lot of
	  optimizations

2009-02-03 18:00  hforbert

	* [r8188] pint_types.F: Added subroutine to write the trajectory of
	  PINT runs (positions only atm)
	  cleaned pint_calc_f a bit
	  changed/hopefully fixed output of centroid trajectory if the
	  format is not xmol

2009-02-03 14:41  vweber

	* [r8187] qs_linres_module.F: makeup

2009-02-03 13:51  hforbert

	* [r8186] pair_potential.F, splines_methods.F, splines_types.F:
	  removed leftover x array in splines, x values have been always
	  been a
	  uniform grid for the past couple years. the variable x part of
	  the spline
	  routines was removed a long time ago...

2009-02-03 13:19  hforbert

	* [r8185] mathlib.F: overflow in lcm function should now only
	  happen if the true result would overflow

2009-02-03 06:34  marcella

	* [r8180] input_constants.F, input_cp2k_free_energy.F,
	  metadynamics.F, metadynamics_types.F, metadynamics_utils.F: added
	  a new form of walls for colvars

2009-02-02 21:36  tlaino

	* [r8179] metadynamics.F: bug fix : fixed atoms + metadynamics

2009-02-02 20:25  vondele

	* [r8178] environment.F, input_cp2k.F, machine_gfortran.F,
	  timings.F: TRACE_MASTER, for tracing only on the master node

2009-02-02 20:00  vondele

	* [r8177] machine_gfortran.F: get total memory used by accessing
	  /proc/self/statm

2009-02-02 16:40  tlaino

	* [r8176] cp_parser_inpp_methods.F: bug fix input preprocessor

2009-02-01 12:49  vondele

	* [r8175] hfx_derivatives.F: fix an OMP bug

2009-02-01 10:30  marcella

	* [r8174] colvar_types.F: bug fix in comparing names of kinds

2009-01-30 17:38  vondele

	* [r8173] environment.F, fft_tools.F, global_types.F,
	  input_constants.F, input_cp2k.F, lib/OBJECTDEFS, lib/fft_lib.F,
	  lib/fft_plan.F, lib/fftw2_lib.F, lib/fftw3_lib.F,
	  library_tests.F: faster (parallel) FFTs by using improved plans
	  with FFTW. See FFTW_PLAN_TYPE in &GLOBAL.

2009-01-30 13:27  vweber

	* [r8172] qs_linres_nmr_shift.F: added timeset.

2009-01-30 11:15  vondele

	* [r8171] machine_gfortran.F: prettify

2009-01-29 12:46  vweber

	* [r8167] input_cp2k_dft.F, qs_collocate_density.F,
	  qs_linres_current.F, qs_linres_current_utils.F,
	  qs_linres_methods.F, qs_linres_module.F,
	  qs_linres_nmr_epr_common_utils.F, qs_linres_nmr_shift.F,
	  qs_linres_types.F, realspace_grid_types.F: rm useless
	  reallocation and zeroing. rm not used keywords. cleaning.

2009-01-28 18:48  tlaino

	* [r8166] input_cp2k_subsys.F: setting default POTENTIAL to GTH (to
	  make more user friendly the specification
	  of the potential through the corresponding &POTENTIAL section).

2009-01-28 11:36  vweber

	* [r8165] qs_linres_current.F: rm few useless arrays.

2009-01-28 09:07  jgh

	* [r8162] OBJECTDEFS, atom_kind_orbitals.F, atom_operators.F,
	  atom_optimization.F, input_cp2k_dft.F, lapack.F,
	  qs_core_hamiltonian.F, qs_initial_guess.F: Initial guess ATOMIC
	  now uses the output of an atomic calculation;
	  SE and DFTB still use the old type diagonal guess;
	  SE uses always MOPAC style and DFTB an equivalent approach;
	  445 regtests reset

2009-01-28 07:38  tlaino

	* [r8161] input_cp2k_dft.F, qs_loc_methods.F: added unit for
	  wannier_centers (and ions+centers as well) (reported by Axel)

2009-01-27 14:49  vweber

	* [r8160] qs_linres_nmr_shift.F: fixed nics for gapw. added 1 reg.

2009-01-27 14:03  vweber

	* [r8159] input_cp2k_dft.F, qs_linres_atom_current.F,
	  qs_linres_current.F, qs_linres_methods.F, qs_linres_nmr_shift.F,
	  qs_linres_nmr_utils.F, qs_linres_types.F: added interpolation of
	  the soft part of the shifts. rm unused variables. added 2 regs.

2009-01-27 13:24  tlaino

	* [r8158] qs_scf_post_gpw.F: bug fix: section LOCALIZE should never
	  allow an explicit calculation of the LOCALIZATION
	  properties. LOCALIZE section controls the flow of the calculation
	  during localization,
	  but whether performing localization or not is only controlled by
	  the single
	  quantities based on localization (bug reported by Axel).

2009-01-26 14:45  vweber

	* [r8156] cp_fm_basic_linalg.F, input_cp2k_dft.F,
	  qs_linres_atom_current.F, qs_linres_current.F,
	  qs_linres_current_utils.F, qs_linres_op.F, qs_neighbor_lists.F:
	  rm calls to fm_get/set_submatrix. added unit for the
	  common_center key. fixed bug with pointers.

2009-01-26 10:52  tlaino

	* [r8155] atomic_kind_types.F: for GHOST atoms the specification of
	  the POTENTIAL is redundant (and never
	  used). When an atom is GHOST, the POTENTIAL specification in the
	  input file
	  can now be skipped (suggested by Ondrej). Adapting 11 regtests.

2009-01-26 10:13  tlaino

	* [r8154] input_cp2k_dft.F: bug fix doc

2009-01-26 09:21  vondele

	* [r8153] qs_dispersion_pairpot.F: no vdw interaction with ghost
	  atoms.

2009-01-26 08:56  vondele

	* [r8152] machine_aix.F, machine_gfortran.F: replace system call
	  with a rename, this works around an infiband/fork problem
	  observed on blanc / sara.

2009-01-23 10:04  jgh

	* [r8149] core_ppnl.F, cp_control_utils.F, input_cp2k_dft.F,
	  qs_core_hamiltonian.F, qs_environment_types.F, qs_interactions.F,
	  qs_neighbor_lists.F: Complete rewrite of non-local
	  pseudopotential part:
	  minimal overhead of redundant integrals in parallel,
	  new screening of overlap integrals and matrix products,
	  minimize flop count by early contraction of integrals,
	  Energies will change by sub-micro Hartrees for default settings,
	  229 regtests reset

2009-01-22 18:55  tlaino

	* [r8148] integrator.F, md_run.F, metadynamics.F: removing
	  duplication. restructuring. prettifying. towards a unified
	  version
	  of metadynamics.

2009-01-22 14:42  tlaino

	* [r8147] bibliography.F, input_cp2k_free_energy.F, integrator.F,
	  md_run.F, metadynamics.F, metadynamics_types.F,
	  metadynamics_utils.F, wiener_process.F: Metadynamics: allowing
	  langevin dynamics for COLVARS (see biblio). (Fabio Sterpone)
	  Step 1. added 1 regtest.

2009-01-20 18:01  tlaino

	* [r8143] xc_rho_set_types.F: bug fix OMP (Mauro Boero)

2009-01-16 15:30  vweber

	* [r8142] qs_linres_nmr_shift.F: speeding & cleaning up

2009-01-16 09:56  vweber

	* [r8141] qs_linres_current_utils.F: clarified error message
	  (Samuele)

2009-01-16 07:41  vondele

	* [r8140] hfx_types.F, qs_environment.F: bug fix: use proper
	  max_set

2009-01-15 15:42  vondele

	* [r8139] pw_env_methods.F: bug fix for aux basis

2009-01-15 14:37  vondele

	* [r8138] wfn_fitting_types.F: fix buglet

2009-01-15 08:15  tlaino

	* [r8136] cp_control_utils.F, qs_collocate_density.F,
	  qs_rho_methods.F, qs_rho_types.F, xc_rho_set_types.F: prettify

2009-01-14 21:12  vweber

	* [r8135] input_cp2k_dft.F: rm FULL keyword

2009-01-14 20:57  vweber

	* [r8134] input_cp2k_dft.F: rm FULL keyword

2009-01-14 13:16  jgh

	* [r8133] cp_control_types.F, cp_control_utils.F,
	  input_constants.F, input_cp2k_dft.F, kg_gpw_pw_env_methods.F,
	  pw_env_methods.F, qs_collocate_density.F, qs_modify_pab_block.F,
	  qs_rho_methods.F, qs_rho_types.F, xc_rho_set_types.F: Towards a
	  calculation of the density gradients using collocation, not yet
	  fully working

2009-01-13 21:51  tlaino

	* [r8132] hfx_types.F, mc_moves.F: minor fixes (Axel)

2009-01-13 21:37  tlaino

	* [r8131] colvar_methods.F, xc_xbecke_roussel.F,
	  xc_xlda_hole_t_c_lr.F, xc_xpbe_hole_t_c_lr.F: fixing single
	  precision issues

2009-01-13 16:06  vweber

	* [r8129] input_cp2k_dft.F: fixed description.

2009-01-13 15:31  vweber

	* [r8128] input_constants.F, input_cp2k_dft.F,
	  qs_linres_atom_current.F, qs_linres_current.F,
	  qs_linres_current_utils.F, qs_linres_types.F: cleaning + rm
	  useless gauge.

2009-01-13 11:23  tlaino

	* [r8127] colvar_methods.F, colvar_types.F, input_cp2k_colvar.F,
	  molecule_kind_types.F: COLVAR population analysis + regtest
	  (Fabio Sterpone)

2009-01-10 08:31  vondele

	* [r8123] qs_scf.F: adjust time format for slow/fast scf iterations

2009-01-09 18:32  vondele

	* [r8122] input_cp2k_dft.F, qs_moments.F: bug fix the periodic
	  (berry phase) dipole, also affects vibrational intensities.

2009-01-09 13:28  vweber

	* [r8121] qs_linres_current.F: speedup

2009-01-08 18:47  tlaino

	* [r8118] qs_linres_current.F: prettify

2009-01-08 17:56  mguidon

	* [r8117] hfx_types.F: Correct array assignment

2009-01-08 15:55  vweber

	* [r8115] qs_linres_current.F: speedup

2009-01-08 14:09  mguidon

	* [r8112] OBJECTDEFS, input_cp2k_dft.F, xc_derivatives.F,
	  xc_xbr_pbe_lda_hole_t_c_lr.F, xc_xlda_hole_t_c_lr.F,
	  xc_xpbe_hole_t_c_lr.F: Some more exchange holes used for
	  Hartree-Fock long range correction

2009-01-08 08:46  krack

	* [r8111] environment.F: init variables (helps to avoid the
	  printing of garbage)

2009-01-07 18:02  tlaino

	* [r8110] xc_xbecke_roussel.F: using dp instead of fixed double
	  precision

2009-01-07 17:24  mguidon

	* [r8109] OBJECTDEFS, bibliography.F, input_cp2k_dft.F, xc.F,
	  xc_derivative_desc.F, xc_derivatives.F, xc_rho_cflags_types.F,
	  xc_rho_set_types.F, xc_xbecke_roussel.F: Added laplace dependent
	  truncated becke roussel exchange hole

2009-01-07 13:26  vweber

	* [r8108] qs_linres_atom_current.F: rm useless initializations.

2009-01-07 12:33  mguidon

	* [r8107] hfx_derivatives.F, hfx_energy_potential.F,
	  hfx_screening_methods.F: Speedup pbc calls by a factor of 2-3

2009-01-06 10:05  tlaino

	* [r8106] qs_rho_atom_methods.F: prettify

2009-01-06 09:34  vweber

	* [r8105] qs_linres_current.F: init variables and added regs for
	  charged systems.

2009-01-06 09:33  jgh

	* [r8104] qs_rho_atom_methods.F: Bug fix for last commit: remove
	  test in order not to trigger problems for
	  non-tau functionals

2009-01-05 19:00  tlaino

	* [r8103] atom_types.F: prettify

2009-01-05 18:03  jgh

	* [r8102] atom_types.F, atomic_kind_types.F: Nullify pointers, No
	  INTENT for pointer variables

2009-01-05 17:49  jgh

	* [r8101] qs_gapw_densities.F, qs_harmonics_atom.F,
	  qs_kpp1_env_methods.F, qs_rho_atom_methods.F,
	  qs_rho_atom_types.F, qs_vxc_atom.F, xc_atom.F, xc_pot_saop.F:
	  Tau-functionals for GAPW: stability problem remains, one new
	  regtest

2009-01-05 12:46  jgh

	* [r8100] atom_electronic_structure.F, atom_output.F, atom_utils.F:
	  Atom code: numerical and semi-analytical exchange

2009-01-04 15:11  vondele

	* [r8098] cp2k_info.F, header.F: more New Year stuff

2009-01-04 08:46  vondele

	* [r8097] qs_ot_minimizer.F: init vars

2008-12-31 11:16  tlaino

	* [r8096] _el_typename__list_types.template, ai_angmom.F,
	  ai_coulomb.F, ai_derivatives.F, ai_kinetic.F, ai_moments.F,
	  ai_onecenter.F, ai_overlap_new.F, ai_overlap_ppl.F, ai_verfc.F,
	  atom.F, atom_electronic_structure.F, atom_fit.F,
	  atom_operators.F, atom_optimization.F, atom_output.F,
	  atom_types.F, atom_utils.F, atom_xc.F, atomic_charges.F,
	  atomic_kind_list_types.F, atomic_kind_types.F, atoms_input.F,
	  averages_types.F, barostat_types.F, barostat_utils.F,
	  basis_set_types.F, bessel_lib.F, beta_gamma_psi.F,
	  bfgs_optimizer.F, bibliography.F, block_p_types.F, bsse.F,
	  cell_opt.F, cell_opt_types.F, cell_opt_utils.F, cell_types.F,
	  cg_optimizer.F, cg_test.F, cg_utils.F, colvar_methods.F,
	  colvar_types.F, colvar_utils.F, constraint.F, constraint_3x3.F,
	  constraint_4x6.F, constraint_clv.F, constraint_fxd.F,
	  constraint_util.F, constraint_vsite.F, core_ppnl.F, cp2k.F,
	  cp2k_debug.F, cp2k_info.F, cp2k_runs.F, cp2k_shell.F,
	  cp__el_name__pool_types.template,
	  cp_array__nametype1__utils.template, cp_array_i_utils.F,
	  cp_array_logical_utils.F, cp_array_r_utils.F, cp_array_utils.F,
	  cp_blacs_calls.F, cp_blacs_env.F, cp_cfm_basic_linalg.F,
	  cp_cfm_diag.F, cp_cfm_types.F, cp_control_types.F,
	  cp_control_utils.F, cp_ddapc.F, cp_ddapc_forces.F,
	  cp_ddapc_methods.F, cp_ddapc_types.F, cp_ddapc_util.F,
	  cp_error_handling.F, cp_files.F, cp_fm_basic_linalg.F,
	  cp_fm_cholesky.F, cp_fm_diag.F, cp_fm_pool_types.F,
	  cp_fm_struct.F, cp_fm_types.F, cp_fm_vect.F, cp_iter_types.F,
	  cp_lbfgs_geo.F, cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F, cp_linked_list_3d_r.F,
	  cp_linked_list__nametype1_.template, cp_linked_list_char.F,
	  cp_linked_list_fm.F, cp_linked_list_int.F,
	  cp_linked_list_logical.F, cp_linked_list_pw.F,
	  cp_linked_list_real.F, cp_linked_list_rs.F, cp_linked_list_sm.F,
	  cp_linked_list_val.F, cp_linked_list_xc_deriv.F,
	  cp_log_handling.F, cp_matrix_utils.F, cp_output_handling.F,
	  cp_para_env.F, cp_para_types.F, cp_parser_buffer_types.F,
	  cp_parser_ilist_methods.F, cp_parser_ilist_types.F,
	  cp_parser_inpp_methods.F, cp_parser_inpp_types.F,
	  cp_parser_methods.F, cp_parser_status_types.F, cp_parser_types.F,
	  cp_result_methods.F, cp_result_types.F, cp_rs_pool_types.F,
	  cp_sm_fm_interactions.F, cp_sm_pool_types.F, cp_sm_struct.F,
	  cp_subsys_methods.F, cp_subsys_types.F, cp_symmetry.F,
	  cp_units.F, cpot_types.F, csvr_system_dynamics.F,
	  csvr_system_init.F, csvr_system_mapping.F, csvr_system_types.F,
	  csvr_system_utils.F, cube_utils.F, cuda_memory.F, d3_poly.F,
	  dft_plus_u.F, dg_rho0_types.F, dg_types.F, dgs.F,
	  dimer_methods.F, dimer_types.F, dimer_utils.F,
	  distribution_1d_types.F, distribution_2d_types.F,
	  distribution_methods.F, dynamical_coeff_methods.F,
	  dynamical_coeff_types.F, eigenvalueproblems.F, eip_environment.F,
	  eip_environment_types.F, eip_main.F, eip_silicon.F,
	  environment.F, ep_methods.F, ep_qs_methods.F, ep_qs_types.F,
	  ep_types.F, erf_fn.F, et_coupling.F, et_coupling_types.F,
	  ewald_environment_types.F, ewald_pw_methods.F, ewald_pw_types.F,
	  ewald_spline_util.F, ewalds.F, ewalds_multipole.F,
	  ewalds_multipole_debug.F, ewalds_multipole_debug.h,
	  extended_system_dynamics.F, extended_system_init.F,
	  extended_system_mapping.F, extended_system_types.F,
	  external_potential_methods.F, external_potential_types.F,
	  f77_blas.F, f77_int_low.F, f77_interface.F, farming_methods.F,
	  farming_types.F, fermi_utils.F, fft_tools.F, fist_energy_types.F,
	  fist_environment.F, fist_environment_types.F, fist_force.F,
	  fist_intra_force.F, fist_main.F, fist_neighbor_list_control.F,
	  fist_neighbor_list_types.F, fist_neighbor_lists.F,
	  fist_nonbond_env_types.F, fist_nonbond_force.F,
	  force_env_methods.F, force_env_types.F, force_field_types.F,
	  force_fields.F, force_fields_all.F, force_fields_ext.F,
	  force_fields_input.F, force_fields_util.F, fp_methods.F,
	  fp_types.F, free_energy_methods.F, free_energy_types.F, gamma.F,
	  gauss_colloc.F, gaussian_gridlevels.F, geo_opt.F, global_types.F,
	  gopt_f77_methods.F, gopt_f77_methods.h, gopt_f_methods.F,
	  gopt_f_types.F, gopt_param_types.F, graphcon.F,
	  harris_energy_types.F, harris_env_types.F, harris_force.F,
	  harris_force_types.F, harris_functional.F,
	  hartree_local_2centers.F, hartree_local_3centers.F,
	  hartree_local_methods.F, hartree_local_types.F, header.F,
	  hfx_communication.F, hfx_compression_core_methods.F,
	  hfx_compression_methods.F, hfx_derivatives.F,
	  hfx_distribution_mc.F, hfx_energy_potential.F, hfx_helpers.F,
	  hfx_libint_interface.F, hfx_libint_wrapper.F,
	  hfx_load_balance_methods.F, hfx_screening_methods.F, hfx_types.F,
	  input_constants.F, input_cp2k.F, input_cp2k_atom.F,
	  input_cp2k_barostats.F, input_cp2k_check.F, input_cp2k_colvar.F,
	  input_cp2k_constraints.F, input_cp2k_dft.F,
	  input_cp2k_distribution.F, input_cp2k_eip.F,
	  input_cp2k_force_eval.F, input_cp2k_free_energy.F,
	  input_cp2k_hfx.F, input_cp2k_mixed.F, input_cp2k_mm.F,
	  input_cp2k_motion.F, input_cp2k_poisson.F, input_cp2k_qmmm.F,
	  input_cp2k_resp.F, input_cp2k_restarts.F, input_cp2k_rsgrid.F,
	  input_cp2k_subsys.F, input_cp2k_thermostats.F, input_cp2k_vib.F,
	  input_enumeration_types.F, input_keyword_types.F,
	  input_parsing.F, input_section_types.F, input_val_types.F,
	  integrator.F, integrator_utils.F, kahan_sum.F, kg_core.F,
	  kg_density.F, kg_diis_methods.F, kg_diis_types.F, kg_energy.F,
	  kg_energy_types.F, kg_energy_utils.F, kg_environment.F,
	  kg_environment_methods.F, kg_environment_types.F, kg_force.F,
	  kg_force_types.F, kg_gpw_collocate_den.F, kg_gpw_correction.F,
	  kg_gpw_fm_mol_methods.F, kg_gpw_fm_mol_types.F,
	  kg_gpw_fm_mol_utils.F, kg_gpw_pw_env_methods.F,
	  kg_gpw_pw_env_types.F, kg_gpw_wf_history.F, kg_intra.F, kg_kxc.F,
	  kg_main.F, kg_neighbor_lists.F, kg_ppl.F, kg_rho_methods.F,
	  kg_rho_types.F, kg_rspw_methods.F, kg_rspw_types.F, kg_scf.F,
	  kg_scf_post.F, kg_scf_types.F, kinds.F, lapack.F, lazy.F,
	  lebedev.F, lib/fftessl_lib.F, lib/fftsg_lib.F, lib/fftw2_lib.F,
	  lib/mltfftsg.F, library_tests.F, linear_systems.F, lowdin.F,
	  machine.F, machine_absoft.F, machine_aix.F, machine_dec.F,
	  machine_g95.F, machine_gfortran.F, machine_intel.F,
	  machine_irix.F, machine_nag.F, machine_pgi.F, machine_sun.F,
	  machine_sx.F, machine_t3e.F, machine_xt3.F, machine_xt5.F,
	  manybody_eam.F, manybody_potential.F, manybody_tersoff.F,
	  mathconstants.F, mathlib.F, mc_control.F, mc_coordinates.F,
	  mc_ensembles.F, mc_environment_types.F, mc_ge_moves.F, mc_misc.F,
	  mc_move_control.F, mc_moves.F, mc_run.F, mc_types.F,
	  md_conserved_quantities.F, md_ener_types.F, md_energies.F,
	  md_environment_types.F, md_run.F, md_util.F, md_vel_utils.F,
	  memory_utilities.F, message_passing.F, metadynamics.F,
	  metadynamics_types.F, metadynamics_utils.F, mixed_energy_types.F,
	  mixed_environment.F, mixed_environment_types.F, mixed_main.F,
	  mm_collocate_potential.F, mm_mapping_library.F, mod.header,
	  mode_selective.F, mol_force.F, mol_kind_new_list_types.F,
	  mol_new_list_types.F, molecular_states.F, molecule_kind_types.F,
	  molecule_types_new.F, molsym.F, moments_utils.F, motion_utils.F,
	  mt_util.F, mulliken.F, multipole_types.F, nddo_methods.F,
	  neb_io.F, neb_md_utils.F, neb_methods.F, neb_opt_utils.F,
	  neb_types.F, neb_utils.F, orbital_pointers.F, orbital_symbols.F,
	  orbital_transformation_matrices.F, pair_potential.F,
	  pair_potential_types.F, pair_potential_util.F,
	  parallel_rng_types.F, particle_list_types.F, particle_types.F,
	  paw_proj_set_types.F, periodic_table.F, physcon.F,
	  pint_methods.F, pint_types.F, pme.F, pme_tools.F, powell.F,
	  preconditioner.F, preconditioner_types.F, ps_wavelet_base.F,
	  ps_wavelet_fft3d.F, ps_wavelet_kernel.F,
	  ps_wavelet_scaling_function.F, ps_wavelet_types.F,
	  ps_wavelet_util.F, pw_env_methods.F, pw_env_types.F,
	  pw_grid_info.F, pw_grid_types.F, pw_grids.F, pw_methods.F,
	  pw_methods_cuda.F, pw_poisson_methods.F, pw_poisson_types.F,
	  pw_pool_types.F, pw_spline_utils.F, pw_types.F, qmmm_elpot.F,
	  qmmm_ff_fist.F, qmmm_gaussian_data.F, qmmm_gaussian_init.F,
	  qmmm_gaussian_input.F, qmmm_gaussian_types.F, qmmm_gpw_energy.F,
	  qmmm_gpw_forces.F, qmmm_init.F, qmmm_links_methods.F,
	  qmmm_main.F, qmmm_per_elpot.F, qmmm_pw_grid.F, qmmm_se_energy.F,
	  qmmm_se_forces.F, qmmm_topology_util.F, qmmm_types.F,
	  qmmm_util.F, qs_all_potential.F, qs_charges_types.F,
	  qs_collocate_density.F, qs_conductivity.F, qs_core_energies.F,
	  qs_core_hamiltonian.F, qs_dftb_coulomb.F, qs_dftb_dispersion.F,
	  qs_dftb_matrices.F, qs_dftb_parameters.F, qs_dftb_types.F,
	  qs_dftb_utils.F, qs_diis.F, qs_diis_types.F,
	  qs_dispersion_pairpot.F, qs_dispersion_types.F,
	  qs_electric_field_gradient.F, qs_energy.F, qs_energy_types.F,
	  qs_environment.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_epr_hyp.F, qs_force.F,
	  qs_force_types.F, qs_gapw_densities.F, qs_grid_atom.F,
	  qs_harmonics_atom.F, qs_initial_guess.F,
	  qs_integrate_potential.F, qs_interactions.F,
	  qs_kpp1_env_methods.F, qs_kpp1_env_types.F,
	  qs_ks_apply_restraints.F, qs_ks_atom.F, qs_ks_methods.F,
	  qs_ks_qmmm_methods.F, qs_ks_qmmm_types.F, qs_ks_scp_methods.F,
	  qs_ks_scp_types.F, qs_ks_types.F, qs_linres_atom_current.F,
	  qs_linres_current.F, qs_linres_current_utils.F,
	  qs_linres_epr_nablavks.F, qs_linres_epr_ownutils.F,
	  qs_linres_epr_utils.F, qs_linres_methods.F, qs_linres_module.F,
	  qs_linres_nmr_epr_common_utils.F, qs_linres_nmr_shift.F,
	  qs_linres_nmr_utils.F, qs_linres_op.F, qs_linres_types.F,
	  qs_loc_control.F, qs_loc_methods.F, qs_loc_molecules.F,
	  qs_loc_types.F, qs_loc_utils.F, qs_local_rho_types.F,
	  qs_localization_methods.F, qs_main.F, qs_matrix_pools.F,
	  qs_mo_methods.F, qs_mo_types.F, qs_modify_pab_block.F,
	  qs_moments.F, qs_neighbor_list_types.F, qs_neighbor_lists.F,
	  qs_numerical_pressure.F, qs_oce_methods.F, qs_oce_types.F,
	  qs_operators_ao.F, qs_ot.F, qs_ot_eigensolver.F,
	  qs_ot_minimizer.F, qs_ot_scf.F, qs_ot_types.F, qs_outer_scf.F,
	  qs_overlap.F, qs_p_env_methods.F, qs_p_env_types.F,
	  qs_p_sparse_psi.F, qs_pdos.F, qs_resp.F, qs_rho0_ggrid.F,
	  qs_rho0_methods.F, qs_rho0_types.F, qs_rho_atom_methods.F,
	  qs_rho_atom_types.F, qs_rho_methods.F, qs_rho_types.F, qs_scf.F,
	  qs_scf_methods.F, qs_scf_post_gpw.F, qs_scf_post_se.F,
	  qs_scf_types.F, qs_semi_empirical_hamiltonian.F,
	  qs_tddfpt_eigensolver.F, qs_tddfpt_module.F, qs_tddfpt_types.F,
	  qs_tddfpt_utils.F, qs_util.F, qs_vxc_atom.F,
	  qs_wf_history_methods.F, qs_wf_history_types.F,
	  realspace_grid_cube.F, realspace_grid_types.F,
	  reference_manager.F, reftraj_types.F, reftraj_util.F,
	  rel_control_types.F, replica_methods.F, replica_types.F,
	  restraint.F, rmsd.F, s_square_methods.F, scf_control_types.F,
	  scp_coeff_types.F, scp_density_methods.F, scp_diis_utils.F,
	  scp_dispersion.F, scp_energy.F, scp_energy_types.F,
	  scp_environment.F, scp_environment_methods.F,
	  scp_environment_types.F, scp_force_types.F,
	  scp_hartree_1center.F, scp_nddo_utils.F, scp_restarts.F,
	  scp_rho_methods.F, scp_rho_types.F, scp_rspw_methods.F,
	  scp_rspw_types.F, semi_empirical_expns3_methods.F,
	  semi_empirical_expns3_types.F, semi_empirical_int3_utils.F,
	  semi_empirical_int_ana.F, semi_empirical_int_arrays.F,
	  semi_empirical_int_debug.F, semi_empirical_int_debug.h,
	  semi_empirical_int_num.F, semi_empirical_int_utils.F,
	  semi_empirical_integrals.F, semi_empirical_mpole_methods.F,
	  semi_empirical_mpole_types.F, semi_empirical_par_utils.F,
	  semi_empirical_parameters.F, semi_empirical_store_int_types.F,
	  semi_empirical_types.F, semi_empirical_utils.F, shell_opt.F,
	  shell_potential_types.F, simpar_methods.F, simpar_types.F,
	  soft_basis_set.F, sparse_matrix_output.F, sparse_matrix_types.F,
	  spherical_harmonics.F, splines_methods.F, splines_types.F,
	  spme.F, statistical_methods.F, sto_ng.F, string_table.F,
	  string_utilities.F, structure_factor_types.F,
	  structure_factors.F, t_c_g0.F, taper_types.F,
	  task_list_methods.F, task_list_types.F, termination.F,
	  thermal_region_types.F, thermal_region_utils.F,
	  thermostat_mapping.F, thermostat_methods.F, thermostat_types.F,
	  thermostat_utils.F, timings.F, timings_mp.F, timings_mp.h,
	  topology.F, topology_amber.F, topology_cif.F,
	  topology_connectivity_util.F, topology_constraint_util.F,
	  topology_coordinate_util.F, topology_generate_util.F,
	  topology_gromos.F, topology_input.F, topology_pdb.F,
	  topology_psf.F, topology_types.F, topology_util.F,
	  topology_xyz.F, util.F, velocity_verlet_control.F,
	  vibrational_analysis.F, virial_methods.F, virial_types.F,
	  wfn_fitting_methods.F, wfn_fitting_types.F, whittaker.F,
	  wiener_process.F, xas_control.F, xas_env_types.F, xas_methods.F,
	  xas_restart.F, xas_tp_scf.F, xc.F, xc_adiabatic_methods.F,
	  xc_atom.F, xc_cs1.F, xc_derivative_desc.F,
	  xc_derivative_set_types.F, xc_derivative_types.F,
	  xc_derivatives.F, xc_exchange_gga.F, xc_functionals_utilities.F,
	  xc_hcth.F, xc_ke_gga.F, xc_lyp.F, xc_lyp_adiabatic.F, xc_optx.F,
	  xc_pade.F, xc_pbe.F, xc_perdew86.F, xc_perdew_wang.F,
	  xc_perdew_zunger.F, xc_pot_saop.F, xc_rho_cflags_types.F,
	  xc_rho_set_types.F, xc_tfw.F, xc_thomas_fermi.F, xc_tpss.F,
	  xc_vwn.F, xc_xalpha.F, xc_xbecke88.F, xc_xbecke88_long_range.F,
	  xc_xbecke88_lr_adiabatic.F, xc_xwpbe.F, xray_diffraction.F:
	  Update for 2009

2008-12-31 08:38  tlaino

	* [r8095] OBJECTDEFS, input_constants.F, input_cp2k_subsys.F,
	  topology.F, topology_cif.F, topology_xyz.F: Added CIF
	  (Christallographic Information File) as possible format for
	  inputting
	  coordinates. Added 1 regtest and a couple of CIF examples. Only
	  the basics of
	  the CIF have been implemented (it may require improvements in the
	  future).

2008-12-31 08:36  tlaino

	* [r8094] cp_parser_methods.F, cp_parser_types.F: added a
	  parser_reset to allow pattern searching from begin of file

2008-12-23 10:32  vondele

	* [r8093] input_cp2k_dft.F: make ASPC extrapolation the default
	  (~120 resets for regtests)

2008-12-23 08:44  vondele

	* [r8092] hfx_energy_potential.F: add screening bufs to the
	  accounting

2008-12-22 14:13  jgh

	* [r8091] OBJECTDEFS, atom.F, atom_electronic_structure.F,
	  atom_fit.F, atom_operators.F, atom_optimization.F, atom_output.F,
	  atom_types.F, atom_utils.F, atom_xc.F, input_cp2k_atom.F,
	  powell.F: Atom code: refactoring and adding more functionality

2008-12-21 10:57  tlaino

	* [r8090] semi_empirical_par_utils.F: clarifying error message

2008-12-21 10:18  tlaino

	* [r8089] atomic_kind_types.F, bibliography.F, cp_control_utils.F,
	  input_constants.F, input_cp2k_dft.F, nddo_methods.F,
	  qmmm_se_energy.F, qmmm_se_forces.F, qs_environment.F,
	  qs_semi_empirical_hamiltonian.F, semi_empirical_parameters.F,
	  semi_empirical_types.F, semi_empirical_utils.F: PNNL
	  semi-empirical parameterization (chris)

2008-12-21 08:37  tlaino

	* [r8088] atomic_kind_types.F, input_cp2k_subsys.F,
	  semi_empirical_par_utils.F, semi_empirical_types.F,
	  semi_empirical_utils.F: allowing p-orbitals on H for SE
	  calculations (requires a parameterization that
	  support p-orbitals for H).

2008-12-19 14:35  tlaino

	* [r8086] qs_linres_nmr_shift.F: prettify

2008-12-19 13:35  vweber

	* [r8085] qs_linres_current.F, qs_linres_nmr_shift.F: reset the chi
	  for gapw and some regs.

2008-12-19 13:27  tlaino

	* [r8084] mode_selective.F: prettify

2008-12-19 09:42  fschiff

	* [r8083] input_cp2k_vib.F, mode_selective.F: added the possibility
	  to specify a frequency range, if modes are tracked
	  by involved atoms

2008-12-18 12:17  tlaino

	* [r8081] topology_util.F: bug fix

2008-12-18 10:35  vweber

	* [r8080] input_constants.F, input_cp2k_dft.F,
	  qs_collocate_density.F, qs_linres_atom_current.F,
	  qs_linres_current.F, qs_linres_current_utils.F,
	  qs_linres_methods.F, qs_linres_module.F, qs_linres_nmr_shift.F,
	  qs_linres_nmr_utils.F, qs_linres_types.F, qs_modify_pab_block.F,
	  realspace_grid_types.F: added igaim and 2 regs. reset some
	  nmr/epr gapw regs (numerics). huge speedup on gauge build
	  and more than 10 faster for the computation of gapw shift.

2008-12-17 16:38  tlaino

	* [r8078] particle_types.F: patch for a PGI bug (just the N-one)

2008-12-15 23:54  tlaino

	* [r8051] qs_scf.F: clarifying error message

2008-12-12 20:42  tlaino

	* [r8048] colvar_methods.F, colvar_types.F, fparser.F,
	  input_cp2k_colvar.F, molecule_kind_types.F: new colvar:
	  COMBINE_COLVAR allows for defining a COLVAR as a combination of
	  COLVARS.
	  The combination is fully arbitrary and uses the mathematical
	  parser. added 1 regtest.

2008-12-11 16:10  mguidon

	* [r8045] OBJECTDEFS, hfx_derivatives.F, hfx_energy_potential.F,
	  hfx_helpers.F, hfx_libint_interface.F,
	  hfx_load_balance_methods.F, hfx_screening_methods.F, hfx_types.F,
	  input_constants.F, input_cp2k_hfx.F, qs_environment.F, t_c_g0.F:
	  Completely rewritten periodic hfx code. Regtests and long range
	  correction functionals to be followed

2008-12-11 14:02  vondele

	* [r8039] distribution_optimize.F, input_constants.F,
	  input_cp2k_distribution.F: make the objective function for 2d
	  optimization user selectable (Pekka Manninen)

2008-12-09 20:13  tlaino

	* [r8038] qs_dispersion_pairpot.F: If parameters for GRIMME are not
	  setup abort the run..

2008-12-09 20:13  tlaino

	* [r8037] atomic_kind_types.F: no need to check further element..
	  at this level it is already assigned..

2008-12-09 20:12  tlaino

	* [r8036] topology.F, topology_util.F: more robust and consistent
	  assignment of element for KINDS!

2008-12-09 20:12  tlaino

	* [r8035] periodic_table.F: added the possibility to avoid the
	  failure and report back the error

2008-12-09 16:18  tlaino

	* [r8034] OBJECTDEFS, constraint.F, constraint_vsite.F,
	  force_env_methods.F, input_cp2k_constraints.F,
	  integrator_utils.F, md_vel_utils.F, molecule_kind_types.F,
	  molecule_types_new.F, topology_constraint_util.F,
	  topology_input.F, topology_types.F: VIRTUAL SITE constraint. This
	  allows for TIP4P water. Added regtest (patch
	  created by Marcel Baer and fixed/cleaned by Teo). Reset few
	  regtests for numerics.

2008-12-05 20:41  tlaino

	* [r8032] topology_pdb.F, topology_psf.F, topology_xyz.F:
	  uniforming atom_names between different possible input channels

2008-12-05 20:21  tlaino

	* [r8031] periodic_table.F: bug fix: element passed as argument
	  should not be modified.

2008-12-05 19:50  tlaino

	* [r8030] rd_amber_section_1.f90: read amber labels in upper case

2008-12-05 19:50  tlaino

	* [r8029] qs_dftb_parameters.F: check on atoms' name more robust

2008-12-05 19:13  tlaino

	* [r8028] periodic_table.F, topology_generate_util.F: refactoring

2008-12-05 19:04  tlaino

	* [r8027] cp_parser_methods.F: allowing lower_to_upper in the
	  general interface

2008-12-05 18:01  tlaino

	* [r8026] fft_tools.F: prettify

2008-12-05 17:36  vondele

	* [r8025] fft_tools.F: refactoring + small speedup (Iain Bethune)

2008-12-05 16:20  tlaino

	* [r8024] qs_dftb_parameters.F: bug fix [CP2K:1612]

2008-12-05 15:10  tlaino

	* [r8022] nddo_methods.F: factoring

2008-12-05 08:28  tlaino

	* [r8017] input_cp2k_subsys.F: update doc

2008-12-03 09:43  tlaino

	* [r8016] input_cp2k_motion.F: using s2a

2008-12-03 09:00  tlaino

	* [r8015] csvr_system_mapping.F: NVE with a thermostat?
	  questionable.. but you are using in the test file
	  a rescaling (TEMP_TOL) with a CSVR. These are the same thing!
	  Maybe you
	  want to thermalize too much...

2008-12-03 08:33  marcella

	* [r8013] csvr_system_mapping.F: it is needed the thermalization of
	  the shells even if the run is not nvt or npt

2008-12-03 07:35  tlaino

	* [r8011] input_cp2k_motion.F, thermal_region_utils.F: removing
	  garbage

2008-12-03 07:35  tlaino

	* [r8010] shell_opt.F: removing wrong doxygen header

2008-12-03 01:36  tlaino

	* [r8009] OBJECTDEFS, colvar_methods.F, cp_control_types.F,
	  cp_control_utils.F, input_cp2k_dft.F, nddo_methods.F,
	  qmmm_se_energy.F, qmmm_se_forces.F, qs_environment.F,
	  semi_empirical_expns3_methods.F, semi_empirical_expns3_types.F,
	  semi_empirical_int3_utils.F, semi_empirical_int_ana.F,
	  semi_empirical_int_num.F, semi_empirical_int_utils.F,
	  semi_empirical_types.F: another step towards periodic SE

2008-12-03 00:33  tlaino

	* [r8008] colvar_methods.F, csvr_system_mapping.F,
	  input_cp2k_restarts.F, input_cp2k_subsys.F,
	  input_section_types.F: restore original versions

2008-12-02 23:32  tlaino

	* [r8007] nddo_methods.F, qmmm_se_energy.F, qmmm_se_forces.F,
	  semi_empirical_int_ana.F, semi_empirical_int_debug.F,
	  semi_empirical_int_debug.h, semi_empirical_int_num.F,
	  semi_empirical_int_utils.F, semi_empirical_integrals.F,
	  semi_empirical_types.F: additional control for longrange in SE

2008-12-02 22:17  marcella

	* [r8005] OBJECTDEFS, atomic_kind_types.F, cg_optimizer.F,
	  cg_utils.F, colvar_methods.F, cp_iter_types.F,
	  csvr_system_mapping.F, fist_intra_force.F, fist_nonbond_force.F,
	  force_fields_all.F, force_fields_util.F, gopt_f77_methods.F,
	  gopt_f_methods.F, gopt_f_types.F, gopt_param_types.F,
	  input_constants.F, input_cp2k_mm.F, input_cp2k_motion.F,
	  input_cp2k_restarts.F, input_cp2k_subsys.F,
	  input_section_types.F, integrator.F, integrator_utils.F,
	  md_energies.F, md_environment_types.F, md_run.F, md_vel_utils.F,
	  pair_potential.F, pair_potential_types.F, pair_potential_util.F,
	  particle_types.F, periodic_table.F, shell_opt.F, simpar_types.F,
	  thermal_region_types.F, thermal_region_utils.F, topology.F,
	  topology_util.F, velocity_verlet_control.F: More stability for
	  the shell model; now it is possible to optimize the shell
	  positions through
	  a CG minimization of the shell-core forces. The optimization can
	  be performed in initialization
	  and along an MD run, when the shell-core distance exceeds a given
	  threshold.
	  Additional tools to initialize and/or maintain
	  different regions of the system at different temperatures (useful
	  in simulations of cascades
	  and heat dissipation).
	  Implementation of the ZBL universal scattering potential, usually
	  added to the force field
	  when collisions are simulated, and anyway useful to avoid the
	  collapsing of opposite charges.
	  Some cleaning
	  Some regtest changes in Fist/regtest-7

2008-12-01 23:03  tlaino

	* [r8003] nddo_methods.F, scp_nddo_utils.F: prettify

2008-12-01 22:21  cjmundy

	* [r8002] nddo_methods.F, qs_scf.F, scp_nddo_utils.F: Restructured
	  computing the constraint

2008-12-01 18:34  tlaino

	* [r8001] particle_types.F: refactoring

2008-12-01 14:39  tlaino

	* [r8000] particle_types.F: prettify

2008-12-01 14:37  tlaino

	* [r7999] particle_types.F: restoring cell info in DCD lost with a
	  subsequent commit, changing unformatted write.

2008-11-27 17:17  tlaino

	* [r7998] molecule_kind_types.F: pretttttttttification

2008-11-27 16:42  vondele

	* [r7997] molecule_kind_types.F, topology_constraint_util.F:
	  robustify

2008-11-27 15:03  tlaino

	* [r7996] colvar_types.F, molecule_kind_types.F: handling the DOF
	  for the newly added colvar

2008-11-27 14:53  tlaino

	* [r7995] input_cp2k_colvar.F: using less than 32 characters for
	  function names

2008-11-27 14:44  tlaino

	* [r7994] colvar_methods.F, input_cp2k_colvar.F: simplify logics

2008-11-27 14:25  fschiff

	* [r7993] bibliography.F, input_cp2k_colvar.F: added reference to
	  the input

2008-11-27 14:05  tlaino

	* [r7992] nddo_methods.F: refactoring

2008-11-27 14:04  tlaino

	* [r7990] colvar_methods.F, input_cp2k_colvar.F: bug fix (wrong
	  index in a do loop) + pretty

2008-11-27 13:20  fschiff

	* [r7989] colvar_methods.F, colvar_types.F, input_cp2k_colvar.F,
	  input_cp2k_subsys.F: Added REACTION_PATH collecitive variable,
	  added regtest in SE/regtest-3,

2008-11-27 07:06  tlaino

	* [r7985] nddo_methods.F, scp_nddo_utils.F, sparse_matrix_types.F:
	  pretty

2008-11-27 04:50  cjmundy

	* [r7984] nddo_methods.F: Seems that dbm are already zeroed in
	  add_block_node

2008-11-27 04:43  cjmundy

	* [r7983] nddo_methods.F, qs_ot.F, qs_ot_minimizer.F,
	  scp_nddo_utils.F, sparse_matrix_types.F: Parallel bug fix dor
	  SCP-NDDO. Thanks Teo. Sorry for the troubles. Passed regtests.
	  Added new regtests.

2008-11-26 16:18  tlaino

	* [r7980] fist_neighbor_lists.F, kg_core.F, kg_neighbor_lists.F,
	  qs_core_energies.F, qs_neighbor_lists.F: propagating error and
	  CPP statements

2008-11-26 14:40  tlaino

	* [r7979] scp_environment.F, scp_nddo_utils.F: adding an
	  unimplemented for SCP-NDDO when using d-orbitals

2008-11-26 14:39  tlaino

	* [r7978] nddo_methods.F: more I/O for detailed_energy when SCP

2008-11-26 13:44  tlaino

	* [r7977] nddo_methods.F: some more refactoring

2008-11-26 11:17  tlaino

	* [r7976] nddo_methods.F: fix a bug introduce with last SCP_NDDO
	  commit: never allocate inside a neighbor list
	  loop (sensible slow down).. moreover in parallel it was just
	  creating a mess of memory leaks.
	  Using a scratch array instead. Fix test_type for the newly added
	  regtest.

2008-11-26 07:08  tlaino

	* [r7975] qs_ot_minimizer.F: prettify

2008-11-25 23:35  cjmundy

	* [r7971] OBJECTDEFS, cp_control_types.F, cp_control_utils.F,
	  input_cp2k_dft.F, nddo_methods.F, qs_environment_methods.F,
	  qs_ks_methods.F, qs_ot.F, qs_ot_minimizer.F, qs_ot_scf.F,
	  qs_ot_types.F, qs_scf.F, scp_environment.F,
	  scp_environment_types.F, scp_nddo_utils.F,
	  semi_empirical_parameters.F, semi_empirical_types.F,
	  sparse_matrix_types.F: SCP-NDDO functionality. Passed regtests.
	  reset SCP-DFT regtests, added
	  1 regtest SE/regtest/dimer.inp

2008-11-25 18:10  tlaino

	* [r7970] cell_types.F, input_cp2k_dft.F, input_cp2k_subsys.F,
	  kg_core.F, kg_gpw_pw_env_methods.F, kg_neighbor_lists.F,
	  mc_ge_moves.F, mc_moves.F, qs_core_energies.F,
	  qs_neighbor_lists.F: completing cleaning of cell type (subcells
	  has nothing to do with cell information,
	  moved into DFT section).

2008-11-25 13:51  tlaino

	* [r7969] input_cp2k_motion.F, motion_utils.F, neb_io.F,
	  particle_types.F, pint_types.F: added units of measure for
	  MOTION%PRINT { TRAJECTORY, VELOCITIES, FORCES }.
	  Fully flexibl: all units (available in CP2K) can be combined with
	  whatever
	  output format. Cleaned unused code in write_particle_coordinates.

2008-11-25 10:57  tlaino

	* [r7967] atoms_input.F, cell_types.F, cp_output_handling.F,
	  fist_environment.F, fist_neighbor_lists.F, input_constants.F,
	  input_cp2k_dft.F, input_cp2k_mm.F, input_cp2k_motion.F,
	  input_cp2k_restarts.F, input_cp2k_subsys.F, kg_core.F,
	  kg_gpw_pw_env_methods.F, kg_neighbor_lists.F,
	  mixed_environment.F, particle_types.F, paw_proj_set_types.F,
	  qs_core_energies.F, qs_interactions.F, qs_linres_nmr_utils.F,
	  qs_neighbor_lists.F, qs_rho0_methods.F, qs_rho0_types.F: clening
	  cell type (removing everything connected with units), removing
	  UNIT keyword
	  from CELL and defining instead units for A,B,C and ABC keywords.
	  Added two more keywords
	  in COORD sections to have an additional and disentangled control
	  of the units for
	  coordinates (UNIT and SCALEDi, in &COORD). Updating the whole
	  bunch of regtests and
	  resetting 9 for numerics (due to the new conversion tools).
	  Several cosmetics.
	  Moreover, this commit introduces the possibility to have units
	  also for output quantities.
	  At the moment this keyword is supported only for a minor set of
	  print_keys (essentially
	  the ones that were depending on the unit_of_length of cell). More
	  work to do on this
	  topic in the future.

2008-11-24 16:45  tlaino

	* [r7966] cp_output_handling.F: removing useless code

2008-11-24 16:20  tlaino

	* [r7965] particle_types.F: cleaning: please avoid to put comments
	  and statements in the definition of arguments.
	  The prettify will anyway get rid of them putting all the
	  statements at then end.
	  The doxygen header is there for this specific purpose: variable
	  definition,
	  history track, comments. Please, use doxygen instead of sparse
	  comments.

2008-11-24 13:46  tlaino

	* [r7964] fist_neighbor_lists.F: cleaning unused

2008-11-24 13:15  tlaino

	* [r7963] input_constants.F, input_cp2k_qmmm.F, qmmm_init.F: more
	  units + disentagling radius units from cell units

2008-11-24 12:29  krack

	* [r7962] input_cp2k_subsys.F: Improve doc

2008-11-24 10:42  tlaino

	* [r7961] nddo_methods.F, semi_empirical_mpole_methods.F,
	  semi_empirical_types.F: cosmetics

2008-11-21 23:30  tlaino

	* [r7953] qmmm_main.F: [CP2K:1562] bug fix

2008-11-20 15:56  tlaino

	* [r7951] external_potential_methods.F, input_cp2k_force_eval.F:
	  adding the possibility to specify a list of atoms on which to
	  apply the external
	  potential (Marcel,teo)

2008-11-20 15:25  tlaino

	* [r7948] mc_ge_moves.F, mc_types.F: prettify

2008-11-20 10:46  mcgrath

	* [r7945] cp2k_runs.F, input_cp2k_motion.F, mc_ge_moves.F,
	  mc_types.F: Added a way to bias the swapping of molecules between
	  boxes.

2008-11-19 16:59  vondele

	* [r7942] qs_core_hamiltonian.F, wfn_fitting_methods.F: remove
	  unused ncoa_sum

2008-11-19 16:22  vondele

	* [r7941] cube_utils.F, qs_collocate_density.F,
	  qs_integrate_potential.F, task_list_methods.F: provide a single
	  routine to compute cube_center and use in integrate, collocate
	  and task_list_methods.
	  This avoids an out of bounds where different numerics and
	  rounding lead to an off by one error.

2008-11-19 15:51  vondele

	* [r7940] kg_gpw_pw_env_methods.F: fix another KG bug

2008-11-19 12:52  tlaino

	* [r7939] input_cp2k_dft.F: adding units and clarifying doc

2008-11-18 20:53  vondele

	* [r7938] core_ppnl.F: some more cleanups

2008-11-18 14:58  tlaino

	* [r7937] realspace_grid_types.F: using CPP instead..

2008-11-18 14:41  tlaino

	* [r7936] kg_density.F, library_tests.F, pme.F,
	  qs_collocate_density.F, qs_dftb_coulomb.F,
	  qs_integrate_potential.F, qs_rho0_ggrid.F,
	  realspace_grid_types.F, scp_density_methods.F, spme.F: check
	  stat, when present in an allocate. Propagating error and fix a
	  bug with
	  an uninitialized error in _transfer.

2008-11-17 13:56  tlaino

	* [r7935] qs_dispersion_pairpot.F: prettify

2008-11-15 16:28  jgh

	* [r7933] input_constants.F, input_cp2k_dft.F,
	  qs_dispersion_pairpot.F: Input for dispersion type is now an
	  integer list type

2008-11-15 14:24  jgh

	* [r7932] ai_verfc.F, atomic_kind_types.F, particle_types.F,
	  qs_all_potential.F: Prepare for DKH modules (Jens Thar)

2008-11-13 21:06  tlaino

	* [r7929] constraint_fxd.F, molecule_kind_types.F, restraint.F,
	  topology_constraint_util.F, vibrational_analysis.F: improved
	  fixed atom constraints

2008-11-13 18:26  tlaino

	* [r7928] topology_amber.F: bug fix (Rachel)

2008-11-12 23:58  tlaino

	* [r7921] qs_collocate_density.F, qs_integrate_potential.F:
	  prettify

2008-11-12 13:57  fawzi

	* [r7918] colloc_int_body.f90, qs_collocate_density.F,
	  qs_integrate_potential.F: corrected bug in density collocation,
	  honors requested radius even when small

2008-11-12 08:24  tlaino

	* [r7916] metadynamics_utils.F: refactoring

2008-11-11 21:59  tlaino

	* [r7914] particle_types.F: bug fix (Daniele)

2008-11-11 16:32  tlaino

	* [r7913] f77_interface.F, metadynamics_utils.F: [CP2K:1546]
	  intercepting a possible error in the input setup

2008-11-11 14:34  fschiff

	* [r7912] bfgs_optimizer.F, mode_selective.F: parallelized bfgs
	  optimizer (diagonalization, matrix multiplication)

2008-11-11 14:00  tlaino

	* [r7911] colloc_int_body.f90, qs_collocate_density.F,
	  qs_integrate_potential.F: changes applied without regtesting or
	  possibly forgotten to reset regtests.
	  the problem was reported 24 hours ago and no actions were taken.
	  going back to the previous version.

2008-11-11 13:18  tlaino

	* [r7910] particle_types.F: bug fix cell info dcd

2008-11-10 23:36  tlaino

	* [r7907] scp_coeff_types.F: prettify

2008-11-10 23:31  tlaino

	* [r7906] particle_types.F: fix cell info for DCD

2008-11-10 13:17  fawzi

	* [r7905] colloc_int_body.f90, qs_collocate_density.F,
	  qs_integrate_potential.F: fixing gauss colloc wings code for
	  upper border>ngrid points

2008-11-07 21:54  cjmundy

	* [r7904] scp_coeff_types.F: A little debugging. Still not used,
	  but getting there...

2008-11-07 18:09  tlaino

	* [r7903] fist_intra_force.F, force_field_types.F, force_fields.F,
	  force_fields_all.F, force_fields_ext.F, force_fields_input.F,
	  force_fields_util.F, input_cp2k_mm.F, mc_misc.F, mol_force.F,
	  topology_amber.F: correct the analytical form of the dihedral
	  potential

2008-11-07 11:42  vondele

	* [r7902] topology_amber.F: correct timesets

2008-11-07 09:50  tlaino

	* [r7901] topology_amber.F: more timings

2008-11-07 09:30  tlaino

	* [r7900] qs_moments.F: clarify error message

2008-11-07 08:44  tlaino

	* [r7899] atomic_kind_types.F, scp_coeff_types.F: prettify

2008-11-06 23:00  tlaino

	* [r7897] OBJECTDEFS, fist_intra_force.F, force_field_types.F,
	  force_fields.F, force_fields_all.F, force_fields_ext.F,
	  force_fields_input.F, force_fields_util.F, input_constants.F,
	  input_cp2k_mm.F, mol_force.F, sort_m.f90, topology_amber.F,
	  util.F: 3rd and final step for natively supporting AMBER files:
	  parsing the force field
	  information. added 1 regtest.

2008-11-06 22:24  cjmundy

	* [r7895] atomic_kind_types.F, input_constants.F,
	  scp_coeff_types.F: Routines for the future SCP-DFT with
	  appropriate screening. These routines
	  (in scp_coeff_types.F) are not hooked up yet, but compile. The
	  new routines
	  allow one to replicated the SCP coefficient structure when
	  needed.

2008-11-06 13:56  vondele

	* [r7894] OBJECTDEFS, core_ppnl.F, qs_core_hamiltonian.F:
	  refactoring ppnl out of core hamiltonian

2008-11-06 11:21  vondele

	* [r7893] fft_tools.F: bug fix buffer size (Iain Bethune)

2008-11-06 08:28  tlaino

	* [r7892] qs_pdos.F, qs_scf_post_gpw.F, qs_scf_post_se.F,
	  xas_tp_scf.F: workaround for PGI compiler bug (local variable CAN
	  have the same name
	  of the argument of a called function)

2008-11-06 07:52  vondele

	* [r7891] qs_core_hamiltonian.F: cleaning part 1 (remove OMP)

2008-11-06 07:50  vondele

	* [r7890] machine_gfortran.F: prettify

2008-11-06 07:47  tlaino

	* [r7889] input_cp2k_mm.F: fix doc [CP2K:1531]

2008-11-02 16:55  tlaino

	* [r7888] input_cp2k_dft.F, kg_scf.F, kg_scf_post.F: fix doc +
	  cosmetics

2008-11-02 15:24  vondele

	* [r7887] bibliography.F, input_cp2k_check.F, input_cp2k_dft.F,
	  qs_dispersion_pairpot.F: add citation for Grimme vdW parameters

2008-10-31 23:09  ikuo

	* [r7886] input_cp2k_check.F, input_cp2k_dft.F, mc_control.F: Fix
	  GEMC file without the right XC_FUNCTIONAL expanded subsection.

2008-10-31 11:53  jgh

	* [r7885] OBJECTDEFS, ep_methods.F, ep_types.F, input_constants.F,
	  input_cp2k_dft.F, integrator_utils.F, kg_scf.F, kg_scf_types.F,
	  preconditioner.F, preconditioner_types.F, qs_core_hamiltonian.F,
	  qs_ot.F, qs_ot_eigensolver.F, qs_ot_minimizer.F, qs_ot_scf.F,
	  qs_ot_types.F, qs_p_env_methods.F, qs_p_env_types.F, qs_pdos.F,
	  qs_scf.F, qs_scf_post_gpw.F, qs_scf_post_se.F, qs_scf_types.F,
	  scf_control_types.F, xas_tp_scf.F: Iterative diagonalization
	  using OT, 3 new regtests

2008-10-30 18:55  vondele

	* [r7882] cell_types.F: enhance cell output

2008-10-30 14:42  marcella

	* [r7880] integrator_utils.F: update dt_fact only when needed

2008-10-30 13:49  tlaino

	* [r7879] csvr_system_init.F, csvr_system_types.F,
	  extended_system_init.F, extended_system_types.F,
	  integrator_utils.F, thermostat_methods.F, thermostat_types.F:
	  removing dt_fact from thermostat type (ok in the csvr and nhc
	  type). dt_fact
	  can simply be a real and no need to have a pointer. access the
	  proper dt_fact
	  through the use of a set_thermostats routine. again 1 reset for
	  instabilities

2008-10-30 10:26  marcella

	* [r7874] csvr_system_dynamics.F, csvr_system_init.F,
	  csvr_system_types.F, extended_system_dynamics.F,
	  extended_system_init.F, extended_system_types.F, integrator.F,
	  integrator_utils.F, thermostat_methods.F, thermostat_types.F:
	  modified algorithm for the variable time step, this version
	  should be more stable.
	  bug fix and cleaning in integrator_utils.F.
	  added optional check on the maximum core-shell separation in
	  shell-model (regtest to be added).
	  
	  ps: I obtain wrong results with Linux-x86-64-g95.sopt for some
	  regtest of
	  the type Fist/regtest-10/nh3-meta* and
	  Fist/regtest-4/nh3-meta-walks*; I believe this
	  is due to numerical instabilities, since this commit should not
	  affect those tests.
	  I could not find any other explanation.

2008-10-30 02:07  tlaino

	* [r7871] OBJECTDEFS, cp2k_units.F, cp_ddapc_forces.F,
	  cp_ddapc_methods.F, cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F, dynamical_coeff_types.F,
	  ewald_environment_types.F, ewalds.F, ewalds_multipole.F,
	  f77_interface.F, gopt_f_methods.F, md_energies.F, md_vel_utils.F,
	  motion_utils.F, neb_io.F, neb_md_utils.F, simpar_methods.F,
	  thermostat_methods.F: remove last duplication on units: all units
	  transformation are now handled by
	  a unique module cp_units.

2008-10-29 23:51  tlaino

	* [r7870] OBJECTDEFS, convert_units.F, force_fields_input.F,
	  mc_misc.F, mc_types.F, neb_utils.F, qs_linres_nmr_utils.F,
	  reftraj_util.F, topology_amber.F, topology_generate_util.F,
	  topology_gromos.F, topology_pdb.F, topology_xyz.F: remove
	  duplication: keeping only 1 unit converter. reset 16 regtests for
	  numerics.

2008-10-29 17:42  tlaino

	* [r7869] cell_opt_utils.F: doxygen info

2008-10-29 17:39  tlaino

	* [r7868] input_constants.F, input_cp2k_subsys.F,
	  rd_amber_section_1.f90, topology.F, topology_amber.F,
	  topology_generate_util.F: 2nd step for natively supporting AMBER
	  files: reading the connectivity from the
	  topology file. These routines are linear scaling, MUCH faster
	  than leap2fist.
	  Once the forcefield part will be parsed the leap2fist will be
	  totally obsolete.
	  Added 1 regtest using the connectivity of AMBER topology file.

2008-10-29 17:36  tlaino

	* [r7867] util.F: functions for sorting arrays of strings as well
	  as matrices (sorting per row)

2008-10-29 17:35  tlaino

	* [r7866] topology_psf.F: cleaning

2008-10-29 15:25  vondele

	* [r7865] environment.F, input_cp2k.F, machine.F: disable flushing
	  files by default. FLUSH_SHOULD_FLUSH in &GLOBAL can be used to
	  switch to the old behavior.

2008-10-29 09:46  vondele

	* [r7864] qs_ks_methods.F, qs_rho_methods.F, qs_scf.F: more
	  timesets

2008-10-29 08:10  vondele

	* [r7862] cell_opt_types.F, cell_opt_utils.F, gopt_f77_methods.F,
	  input_cp2k_motion.F: rename KEEP_SHAPE in KEEP_ANGLES, since the
	  shape of the unit cell is not preserved.

2008-10-28 22:41  tlaino

	* [r7861] OBJECTDEFS, input_constants.F, input_cp2k_subsys.F,
	  topology.F, topology_amber.F, topology_constraint_util.F: 1st
	  step for natively supporting AMBER files: reading coordinates in
	  amber format.
	  added 1 regtest.

2008-10-28 16:58  tlaino

	* [r7859] topology_constraint_util.F: using new function to detect
	  if an atom is hydrogen

2008-10-28 16:35  tlaino

	* [r7858] atomic_kind_types.F, qs_dftb_matrices.F: bug fix (axel)

2008-10-28 15:51  tlaino

	* [r7857] particle_types.F: doxygen

2008-10-28 15:18  tlaino

	* [r7856] constraint_fxd.F, dft_plus_u.F, force_env_methods.F,
	  integrator.F, integrator_utils.F, kg_scf.F, mc_ensembles.F,
	  mc_ge_moves.F, motion_utils.F, neb_io.F, particle_types.F,
	  pint_types.F, qs_core_hamiltonian.F, qs_dftb_matrices.F,
	  qs_initial_guess.F, qs_linres_atom_current.F,
	  qs_linres_current_utils.F, qs_linres_op.F, qs_loc_methods.F,
	  qs_matrix_pools.F, qs_oce_types.F, qs_operators_ao.F,
	  qs_overlap.F, qs_p_sparse_psi.F, restraint.F,
	  sparse_matrix_output.F, xas_methods.F, xas_tp_scf.F: propagating
	  error

2008-10-28 14:28  tlaino

	* [r7855] cell_opt_utils.F, cp_control_types.F, cp_control_utils.F,
	  environment.F, f77_interface.F, input_constants.F, input_cp2k.F,
	  input_cp2k_atom.F, input_cp2k_dft.F, input_cp2k_force_eval.F,
	  input_cp2k_motion.F, md_energies.F, simpar_methods.F: deleting
	  character arrays in input_constants.F : this module should
	  contain
	  only integer/real definitions of constants. Enumeration types
	  should be
	  handled differently, not with character arrays.

2008-10-28 11:56  tlaino

	* [r7854] input_constants.F, input_cp2k_dft.F, input_cp2k_motion.F:
	  refactoring for format keyword (collecting common calls and
	  getting rid of useless
	  arrays). Added XYZ as an alias for XMOL (Axel)

2008-10-28 11:52  tlaino

	* [r7853] input_cp2k_thermostats.F: fix doc

2008-10-28 11:01  tlaino

	* [r7852] bibliography.F, cp_control_types.F, cp_control_utils.F,
	  input_cp2k_dft.F, qs_dftb_matrices.F: modified short-range
	  dumping term for SCC-DFTB (hydrogen bonds) + regtest (axel,teo)

2008-10-28 10:01  vondele

	* [r7851] qs_neighbor_lists.F: fix a potentially serious bug in the
	  generation of the ppnl lists. If the atomic kinds have very
	  different radii, terms could be missing in the neighbor lists,
	  leading to jumps in the constant of motion.

2008-10-28 09:54  vondele

	* [r7850] atomic_kind_types.F: do not specify intent on pointer
	  (F2003, rejected by pathscale)

2008-10-28 09:39  vondele

	* [r7849] machine_intel.F: prettified

2008-10-28 07:35  tlaino

	* [r7847] qs_wf_history_methods.F, scf_control_types.F: cleaning

2008-10-28 07:32  krack

	* [r7846] input_cp2k_thermostats.F, qs_wf_history_methods.F,
	  scf_control_types.F: * no automatic change of the MIXING
	  parameter for the Hartree damping with ASPC
	  * correct doc for thermostat

2008-10-28 05:25  ikuo

	* [r7845] mc_types.F: Fix cases where VIRIAL_TEMP is not specified
	  explicitly.

2008-10-27 17:31  tlaino

	* [r7844] semi_empirical_int_utils.F: zeroing out of the loop

2008-10-27 13:33  tlaino

	* [r7843] OBJECTDEFS, nddo_methods.F, qmmm_se_energy.F,
	  qmmm_se_forces.F, qs_environment.F, qs_environment_types.F,
	  semi_empirical_int_ana.F, semi_empirical_int_debug.F,
	  semi_empirical_int_debug.h, semi_empirical_int_num.F,
	  semi_empirical_int_utils.F, semi_empirical_integrals.F,
	  semi_empirical_mpole_types.F, semi_empirical_types.F,
	  taper_types.F: refactoring and splitting of tapering function

2008-10-26 12:48  tlaino

	* [r7840] qs_wf_history_methods.F: ASPC output under control of a
	  print_key

2008-10-26 11:46  tlaino

	* [r7839] input_cp2k_motion.F: set a better default for write
	  frequency of MD restart (now by default every 20 steps)

2008-10-26 09:09  tlaino

	* [r7836] input_cp2k.F, input_cp2k_dft.F, input_cp2k_mm.F,
	  input_cp2k_motion.F: tuning print level

2008-10-25 12:15  vondele

	* [r7835] ai_angmom.F, ai_moments.F, bsse.F, cg_utils.F,
	  cp2k_debug.F, cp2k_shell.F, cp_cfm_diag.F, cp_cfm_types.F,
	  cp_para_env.F, distribution_1d_types.F, ep_qs_types.F,
	  et_coupling_types.F, force_env_methods.F, global_types.F,
	  hartree_local_3centers.F, hfx_types.F, input_section_types.F,
	  kg_diis_types.F, kg_gpw_correction.F, kg_gpw_fm_mol_methods.F,
	  kg_gpw_fm_mol_types.F, library_tests.F, pair_potential_types.F,
	  paw_proj_set_types.F, ps_wavelet_types.F, qmmm_elpot.F,
	  qs_all_potential.F, qs_charges_types.F, qs_kpp1_env_methods.F,
	  qs_kpp1_env_types.F, qs_ks_atom.F, qs_ks_methods.F,
	  qs_linres_nmr_utils.F, qs_loc_control.F, qs_loc_utils.F,
	  qs_localization_methods.F, qs_rho0_methods.F, qs_rho0_types.F,
	  qs_rho_atom_methods.F, qs_scf_post_gpw.F, qs_tddfpt_utils.F,
	  replica_methods.F, scp_hartree_1center.F,
	  shell_potential_types.F, util.F, wfn_fitting_methods.F,
	  wfn_fitting_types.F, xc.F: don't forget to check stat if
	  allocate/deallocate has STAT=stat

2008-10-25 09:31  vondele

	* [r7834] qs_core_hamiltonian.F: don't forget to check stat if
	  allocate/deallocate has STAT=stat

2008-10-25 09:27  vondele

	* [r7833] qs_core_hamiltonian.F: add forgotten STAT=stat

2008-10-25 07:29  vondele

	* [r7832] bibliography.F, input_cp2k_dft.F, machine_g95.F,
	  reference_manager.F, string_utilities.F: added ref, fixed
	  reference manager for longer sources, extended s2a

2008-10-24 18:10  tlaino

	* [r7831] colvar_types.F, constraint_clv.F, restraint.F: bug fix
	  for periodic colvar for constraints as well (refactoring
	  restraints for
	  periodic)

2008-10-24 17:21  tlaino

	* [r7830] input_cp2k_subsys.F: fix doc

2008-10-24 17:08  vondele

	* [r7829] topology_generate_util.F: bug fix

2008-10-24 17:08  tlaino

	* [r7828] colvar_types.F, restraint.F: bug fix when applying
	  restraints to a torsion colvar (issue with periodicity). 2 reset.

2008-10-24 17:06  tlaino

	* [r7827] neb_utils.F: zero only the local components

2008-10-24 15:13  krack

	* [r7826] input_cp2k_thermostats.F: typos in doc corrected

2008-10-24 12:21  tlaino

	* [r7824] ai_overlap_new.F, ai_overlap_ppl.F, ai_verfc.F,
	  basis_set_types.F, cp_cfm_basic_linalg.F, cp_cfm_types.F,
	  cp_files.F, cp_fm_basic_linalg.F, cp_fm_types.F,
	  cp_sm_fm_interactions.F, dg_types.F, distribution_methods.F,
	  ep_methods.F, external_potential_types.F, fist_energy_types.F,
	  gamma.F, hartree_local_3centers.F, hartree_local_methods.F,
	  hartree_local_types.F, kg_density.F, kg_diis_methods.F,
	  kg_energy_types.F, kg_force_types.F, kg_gpw_collocate_den.F,
	  kg_gpw_fm_mol_methods.F, kg_gpw_fm_mol_types.F,
	  kg_gpw_fm_mol_utils.F, kg_gpw_pw_env_methods.F,
	  kg_gpw_wf_history.F, kg_intra.F, kg_neighbor_lists.F, kg_ppl.F,
	  kg_rspw_methods.F, kg_scf.F, machine_absoft.F, machine_aix.F,
	  machine_dec.F, machine_g95.F, machine_gfortran.F,
	  machine_intel.F, machine_irix.F, machine_nag.F, machine_pgi.F,
	  machine_sun.F, machine_sx.F, machine_t3e.F, machine_xt3.F,
	  machine_xt5.F, mc_ensembles.F, mc_environment_types.F,
	  mc_ge_moves.F, mc_move_control.F, mc_moves.F, mc_types.F,
	  molecule_kind_types.F, molecule_types_new.F, molsym.F,
	  orbital_pointers.F, orbital_symbols.F,
	  orbital_transformation_matrices.F, particle_types.F,
	  paw_proj_set_types.F, pw_grids.F, pw_methods.F,
	  qs_all_potential.F, qs_collocate_density.F, qs_dftb_coulomb.F,
	  qs_dftb_dispersion.F, qs_dftb_matrices.F, qs_dftb_parameters.F,
	  qs_dftb_utils.F, qs_dispersion_pairpot.F, qs_energy.F,
	  qs_force.F, qs_force_types.F, qs_grid_atom.F,
	  qs_integrate_potential.F, qs_interactions.F, qs_ks_methods.F,
	  qs_linres_current.F, qs_mo_methods.F, qs_moments.F,
	  qs_neighbor_list_types.F, qs_oce_methods.F, qs_oce_types.F,
	  qs_ot_eigensolver.F, qs_rho0_ggrid.F, qs_rho0_methods.F,
	  qs_rho0_types.F, qs_rho_atom_methods.F, qs_rho_atom_types.F,
	  qs_scf.F, qs_scf_methods.F, qs_semi_empirical_hamiltonian.F,
	  qs_util.F, scp_dispersion.F, scp_energy_types.F,
	  scp_environment_types.F, scp_force_types.F,
	  scp_hartree_1center.F, scp_rspw_methods.F, sparse_matrix_types.F,
	  termination.F, whittaker.F, xas_control.F, xas_methods.F,
	  xas_restart.F, xc_atom.F, xc_cs1.F, xc_exchange_gga.F,
	  xc_functionals_utilities.F, xc_hcth.F, xc_ke_gga.F, xc_pade.F,
	  xc_perdew86.F, xc_perdew_wang.F, xc_tfw.F, xc_thomas_fermi.F,
	  xc_vwn.F, xc_xalpha.F: cosmetics: some more changes to conform to
	  the doxygen style

2008-10-24 11:48  vondele

	* [r7822] machine.F, machine_xt5.F: additional machine file (Pekka
	  Manninen, PRACE)

2008-10-24 11:09  tlaino

	* [r7820] cp2k_runs.F, cp_units.F: printing available units in the
	  online reference manual

2008-10-24 11:08  tlaino

	* [r7819] string_utilities.F: cosmetics

2008-10-24 08:38  tlaino

	* [r7818] kg_environment.F, qs_environment.F, scf_control_types.F:
	  cleaning

2008-10-23 17:17  tlaino

	* [r7809] kg_environment.F, qs_environment.F, scf_control_types.F:
	  print a warning on screen if we do ASPC and specify MIXING (it
	  will be anyway
	  ignored). Cleaning.

2008-10-23 17:06  tlaino

	* [r7808] ep_methods.F, input_constants.F, input_cp2k_dft.F,
	  kg_scf.F, qs_scf.F, qs_wf_history_methods.F,
	  qs_wf_history_types.F: cleaning: weird thing.. two sets of
	  integers.. absolutely duplicated.. one
	  used to specify the input the other one to control the flow of
	  the code.. why that???
	  we need a unique set of integers for specifying the input and
	  codeflow control..

2008-10-23 15:56  jgh

	* [r7807] input_constants.F, input_cp2k_dft.F, kg_diis_methods.F,
	  kg_environment.F, kg_scf.F, qs_environment.F, qs_initial_guess.F,
	  qs_scf.F, scf_control_types.F, xas_tp_scf.F: New SCF section
	  DIAGONALIZATION, move Jacobi keywords to this section

2008-10-23 14:33  tlaino

	* [r7806] gopt_f77_methods.F, md_run.F: for cell optimizations MD
	  based we want to exploit the information collected
	  during the previous run (i.e. avoid to start always a clean MD
	  run but use
	  the information coming from the old ones (thermostats and
	  velocities)).

2008-10-23 13:45  tlaino

	* [r7805] input_cp2k_dft.F, qs_linres_methods.F,
	  qs_linres_module.F, qs_loc_control.F, qs_loc_methods.F,
	  qs_scf_post_gpw.F, qs_scf_post_se.F, xas_control.F,
	  xas_methods.F, xas_tp_scf.F: restructuring the LOCALIZE keyword.
	  LOCALIZATION%LOCALIZE moved into DFT%LOCALIZE
	  the content of DFT%PRINT%LOCALIZATION%LOCALIZE%PRINT has been
	  moved into DFT%PRINT%LOCALIZATION
	  the LOCALIZE%PRINT of the XAS and LINRES has been moved into the
	  corresponding XAS%PRINT and
	  LINRES%PRINT. Regtests adapted. more details on [CP2K:1470] and
	  following..

2008-10-23 09:24  tlaino

	* [r7804] OBJECTDEFS, f77_interface.F, metadynamics.F,
	  metadynamics_types.F, metadynamics_utils.F: metadynamics:
	  refactoring + splitting into an utilities file.

2008-10-23 08:28  tlaino

	* [r7803] cp_units.F: more units: picometer, nanometer, joulemol

2008-10-23 07:28  vondele

	* [r7802] qs_core_hamiltonian.F, qs_neighbor_lists.F,
	  qs_scf_post_gpw.F: some more timesets

2008-10-22 17:57  tlaino

	* [r7800] qs_energy.F: computing the dispersion before of the SCF
	  run so at the end of the SCF run
	  we have energies to print on screen.. fix TEST_TYPE which was set
	  to a wrong value.

2008-10-22 16:18  tlaino

	* [r7799] qs_dispersion_pairpot.F: fix wrong write format; closing
	  output_unit; prettify

2008-10-22 16:17  tlaino

	* [r7798] kg_environment.F, qs_energy.F, qs_environment.F,
	  qs_environment_types.F, qs_neighbor_lists.F: prettify

2008-10-22 15:46  tlaino

	* [r7797] qs_collocate_density.F, qs_integrate_potential.F:
	  prettify

2008-10-22 15:40  jgh

	* [r7795] OBJECTDEFS, atomic_kind_types.F, input_constants.F,
	  input_cp2k_dft.F, kg_environment.F, periodic_table.F,
	  qs_dispersion_pairpot.F, qs_dispersion_types.F, qs_energy.F,
	  qs_environment.F, qs_environment_types.F, qs_force.F,
	  qs_ks_methods.F, qs_neighbor_lists.F, qs_scf.F: DFT-D method
	  implemented; This is a pair potential for dispersion,
	  the functional form by S. Grimme JCC 27 1787 (2006) is used; one
	  new regtest

2008-10-22 13:23  vondele

	* [r7794] machine_gfortran.F: remove strange use

2008-10-22 12:50  vondele

	* [r7793] qs_collocate_density.F, qs_integrate_potential.F: bug
	  fix: temporarily switch back to the previous generalised
	  collocate which circumvents a bug with non-orthorhombic cells and
	  load_balance_distributed

2008-10-22 06:11  tlaino

	* [r7791] integrator.F: prettify

2008-10-22 06:02  marcella

	* [r7790] integrator.F: original version

2008-10-21 22:30  marcella

	* [r7789] integrator.F: time consistent with the trajectory in
	  reftraj

2008-10-21 21:03  tlaino

	* [r7788] metadynamics.F: bug fix

2008-10-21 18:27  vondele

	* [r7787] realspace_grid_types.F: bug fix for a corner case with
	  distributed grids, and a little cleanup

2008-10-20 22:52  tlaino

	* [r7785] qs_loc_methods.F: bug fix: undefined

2008-10-20 18:03  tlaino

	* [r7784] input_cp2k.F, input_cp2k_check.F,
	  input_cp2k_free_energy.F, input_cp2k_restarts.F, metadynamics.F,
	  metadynamics_types.F: multiple walkers in metadynamics + 4 new
	  regtests (teo, axel, giacomo)

2008-10-20 12:59  vondele

	* [r7780] bibliography.F, input_cp2k_dft.F, xc_tpss.F: added TPSS
	  reference

2008-10-20 11:01  vondele

	* [r7779] fermi_utils.F: make the locating the chemical potential
	  more robust

2008-10-20 08:49  vondele

	* [r7778] qs_environment.F: bug fix added MOs and LSD

2008-10-19 23:45  tlaino

	* [r7777] input_cp2k_dft.F, molecular_states.F, qs_loc_methods.F,
	  qs_scf_post_gpw.F, qs_scf_post_se.F: cleaning localization
	  section (not a print_key anymore.. just a standard section)..
	  moving
	  MOLECULAR_STATES inside the localization section (since
	  MOLECULAR_STATES was depending on
	  LOCALIZATION). general cleaning and cosmetics..

2008-10-19 19:14  tlaino

	* [r7775] md_run.F, qs_loc_methods.F, qs_loc_types.F: avoid writing
	  wannier centers at the 0 step of an MD restart.. [CP2K:1462]
	  (reported by Axel)

2008-10-19 18:56  tlaino

	* [r7774] qs_energy.F: cleaning

2008-10-19 15:19  tlaino

	* [r7773] input_constants.F, input_cp2k_dft.F, moments_utils.F,
	  qs_loc_molecules.F, qs_scf_post_gpw.F, qs_scf_post_se.F:
	  generalizing the calculation of total_dipole and
	  molecular_dipoles (this last one
	  still to be fully implemented) using the wannier centers.
	  TOTAL_DIPOLE and MOLECULAR_DIPOLES
	  are now two print_keys (more flexibility) and for both is
	  possible to specify PERIODIC,
	  REFERENCE POINT. For MOLECULAR_DIPOLES these part of the input
	  have been specified but
	  not implemented (a warning is printed on screen when used..)
	  Getting rid of useless keys and prettify.

2008-10-19 15:18  tlaino

	* [r7772] cp_output_handling.F, fist_force.F: bug fix

2008-10-19 13:09  tlaino

	* [r7771] machine.F: prettify

2008-10-19 12:56  tlaino

	* [r7770] machine_absoft.F, machine_aix.F, machine_dec.F,
	  machine_gfortran.F, machine_intel.F, machine_irix.F,
	  machine_nag.F, machine_pgi.F, machine_sun.F, machine_sx.F,
	  machine_t3e.F, machine_xt3.F: prettify

2008-10-19 12:29  tlaino

	* [r7768] bibliography.F, cp2k_info.F, cp_lbfgs_geo.F,
	  cube_utils.F, d3_poly.F, et_coupling_types.F, gauss_colloc.F,
	  hfx_communication.F, hfx_derivatives.F, hfx_energy_potential.F,
	  hfx_helpers.F, hfx_load_balance_methods.F,
	  hfx_screening_methods.F, k290.F, kahan_sum.F,
	  kg_gpw_fm_mol_methods.F, kg_gpw_fm_mol_types.F,
	  kg_gpw_fm_mol_utils.F, ps_wavelet_fft3d.F, ps_wavelet_kernel.F,
	  pw_env_types.F, qs_electric_field_gradient.F, qs_epr_hyp.F,
	  qs_gapw_densities.F, qs_linres_current_utils.F,
	  qs_linres_epr_nablavks.F, qs_linres_epr_ownutils.F,
	  qs_linres_epr_utils.F, qs_linres_nmr_utils.F, xas_restart.F:
	  cosmetics

2008-10-19 12:01  tlaino

	* [r7767] ai_onecenter.F, atom_fit.F, atom_operators.F,
	  atom_optimization.F, atom_output.F, atom_types.F, atom_utils.F,
	  atom_xc.F, bibliography.F, cg_optimizer.F, colvar_utils.F,
	  cp2k_info.F, cp_array_utils.F, cp_cfm_diag.F,
	  cp_error_handling.F, cp_files.F, cp_fm_struct.F, cp_fm_vect.F,
	  cp_iter_types.F, cp_log_handling.F, cp_para_types.F,
	  cp_parser_buffer_types.F, cp_parser_ilist_methods.F,
	  cp_parser_ilist_types.F, cp_parser_inpp_methods.F,
	  cp_parser_inpp_types.F, cp_parser_status_types.F,
	  cp_result_methods.F, cuda_memory.F, d3_poly.F, dft_plus_u.F,
	  ewalds_multipole.F, f77_blas.F, fermi_utils.F,
	  fist_nonbond_env_types.F, gauss_colloc.F, glob_matching.F,
	  header.F, hfx_communication.F, hfx_helpers.F,
	  hfx_load_balance_methods.F, hfx_screening_methods.F,
	  input_constants.F, input_cp2k_mm.F, k290.F, kahan_sum.F, kinds.F,
	  lapack.F, machine.F, machine_absoft.F, machine_aix.F,
	  machine_dec.F, machine_g95.F, machine_gfortran.F,
	  machine_intel.F, machine_irix.F, machine_nag.F, machine_pgi.F,
	  machine_sun.F, machine_sx.F, machine_t3e.F, machine_xt3.F,
	  mathconstants.F, message_passing.F, mol_force.F,
	  molecule_kind_types.F, molsym.F, moments_utils.F,
	  neb_opt_utils.F, periodic_table.F, physcon.F, powell.F,
	  pw_grid_info.F, pw_methods.F, pw_methods_cuda.F, pw_types.F,
	  qmmm_gaussian_data.F, qs_diis_types.F, qs_ks_scp_methods.F,
	  qs_ks_scp_types.F, qs_linres_current_utils.F,
	  qs_linres_epr_nablavks.F, qs_linres_epr_ownutils.F,
	  qs_linres_epr_utils.F, qs_linres_methods.F, qs_linres_module.F,
	  qs_linres_nmr_epr_common_utils.F, qs_linres_nmr_shift.F,
	  qs_linres_nmr_utils.F, qs_linres_op.F, qs_linres_types.F,
	  qs_pdos.F, reference_manager.F, scp_coeff_types.F, scp_energy.F,
	  scp_energy_types.F, scp_environment.F, scp_environment_methods.F,
	  scp_environment_types.F, scp_force_types.F, scp_restarts.F,
	  scp_rho_methods.F, scp_rho_types.F, scp_rspw_methods.F,
	  scp_rspw_types.F, statistical_methods.F, string_utilities.F,
	  task_list_types.F, timings.F, util.F, vibrational_analysis.F,
	  wfn_fitting_types.F, xc_adiabatic_methods.F: poisoning the blas
	  calls of few more new and old files (where the USE was deleted).
	  The
	  only non-poisoned files are the ones which require a proper and
	  carefully re-organization of
	  the blas calls. More important: the module f77_blas is now ONLY
	  poisoning the blas calls
	  but does not cure them. A proper USE to f77_blas_generic and
	  f77_blas_extra has to be
	  explicitly imported where needed. This makes the compilation
	  process faster (avoiding to
	  import a module where it is not needed).

2008-10-18 21:23  tlaino

	* [r7766] input_cp2k_check.F, md_run.F: bug fix

2008-10-18 20:21  tlaino

	* [r7765] input_cp2k_check.F, input_cp2k_restarts.F: bug fix

2008-10-18 18:08  tlaino

	* [r7764] averages_types.F, input_cp2k_motion.F: Setting to .FALSE.
	  the default of averages of colvars

2008-10-18 16:12  tlaino

	* [r7763] averages_types.F, input_cp2k.F, input_cp2k_check.F,
	  input_cp2k_motion.F, input_cp2k_restarts.F,
	  md_conserved_quantities.F, md_energies.F, md_run.F: RESTART for
	  AVERAGES

2008-10-18 16:04  tlaino

	* [r7762] qs_environment_types.F, qs_neighbor_lists.F: prettify

2008-10-18 15:30  jgh

	* [r7761] qs_dftb_dispersion.F, qs_environment_types.F,
	  qs_neighbor_lists.F: DFTB dispersion neighbor list updated

2008-10-18 14:02  tlaino

	* [r7760] fist_nonbond_env_types.F, force_fields_util.F,
	  qs_environment.F: prettify

2008-10-18 13:52  jgh

	* [r7759] fist_force.F, fist_nonbond_env_types.F,
	  fist_nonbond_force.F, force_fields_util.F, qs_environment.F:
	  Simplify interface to fist_nonbond

2008-10-18 11:02  tlaino

	* [r7758] input_section_types.F: bug fix

2008-10-17 21:24  tlaino

	* [r7757] timings.F: bug fix (wrong collection of timing data in
	  parallel) + cosmetics.

2008-10-17 20:15  tlaino

	* [r7756] cp_cfm_basic_linalg.F, cp_fm_basic_linalg.F,
	  cp_sm_fm_interactions.F, csvr_system_dynamics.F, ewalds.F,
	  ewalds_multipole.F, extended_system_dynamics.F, fft_tools.F,
	  fist_nonbond_force.F, manybody_eam.F, sparse_matrix_types.F,
	  thermostat_utils.F: cleaning flops: not needed anymore..

2008-10-17 19:23  vondele

	* [r7755] cp_cfm_basic_linalg.F, cp_fm_basic_linalg.F,
	  cp_sm_fm_interactions.F, csvr_system_dynamics.F, ewalds.F,
	  ewalds_multipole.F, extended_system_dynamics.F, f77_interface.F,
	  fft_tools.F, fist_nonbond_force.F, manybody_eam.F, pw_methods.F,
	  qs_tddfpt_utils.F, realspace_grid_types.F, sparse_matrix_types.F,
	  timings.F, virial_methods.F: further timeset/timestop cleaning,
	  now only a single form is available

2008-10-17 18:00  tlaino

	* [r7754] cp_control_types.F, cp_control_utils.F, et_coupling.F,
	  input_constants.F, input_cp2k_dft.F, kg_environment.F,
	  qs_energy.F, qs_environment.F, qs_ks_apply_restraints.F,
	  qs_ks_methods.F, qs_outer_scf.F, qs_scf.F, rel_control_types.F,
	  scf_control_types.F: changing BECKE_CONSTRAINT into
	  BECKE_RESTRAINT. This makes the all the sections (DDAPC,
	  MULLIKEN and BECKE) imposing restraints/constraints on WFN look
	  with similar structure.

2008-10-17 13:48  tlaino

	* [r7748] kg_environment.F, qs_environment.F,
	  qs_environment_types.F, rel_control_types.F: prettify

2008-10-17 13:44  jgh

	* [r7747] OBJECTDEFS, input_constants.F, input_cp2k_dft.F,
	  kg_environment.F, qs_core_hamiltonian.F, qs_environment.F,
	  qs_environment_types.F, rel_control_types.F: DKH input and setup
	  only

2008-10-17 12:49  tlaino

	* [r7743] averages_types.F, input_cp2k_motion.F, md_energies.F,
	  virial_types.F: controlling the AVERAGES

2008-10-17 11:15  vondele

	* [r7739] environment.F, timings.F: new timing report (total time,
	  self time, and variation between MPI tasks).
	  requires updated do_regtest

2008-10-17 09:46  tlaino

	* [r7737] averages_types.F, barostat_types.F,
	  dynamical_coeff_types.F, free_energy_methods.F,
	  free_energy_types.F, gopt_f77_methods.F, input_cp2k_motion.F,
	  md_energies.F, md_environment_types.F, md_run.F, md_util.F,
	  md_vel_utils.F, simpar_methods.F, thermostat_methods.F: using the
	  MD section all over the MD module, no need to have general
	  section in
	  inner part of MD engine. Added an AVERAGES section.

2008-10-17 09:45  tlaino

	* [r7736] cp_parser_buffer_types.F: workaround for NAG compiler bug

2008-10-17 06:31  vondele

	* [r7735] mode_selective.F, vibrational_analysis.F: bug fix
	  parallel mode selective vibrational analysis with bfgs or molden
	  initial guess

2008-10-16 21:56  tlaino

	* [r7734] cp2k_runs.F, cp_lbfgs.F,
	  cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F, f77_interface.F, input_cp2k_check.F:
	  fix localLogs for L-BFGS and redirecting restart informations to
	  file (if required)
	  (problem reported by Axel [CP2K:1445]).

2008-10-16 15:59  tlaino

	* [r7732] input_cp2k_restarts.F, md_environment_types.F: removing
	  dinosaurs

2008-10-16 15:27  tlaino

	* [r7731] OBJECTDEFS, barostat_types.F, barostat_utils.F,
	  constraint.F, csvr_system_init.F, csvr_system_mapping.F,
	  csvr_system_types.F, extended_system_init.F,
	  extended_system_mapping.F, free_energy_methods.F, geo_opt.F,
	  integrator.F, integrator_utils.F, mc_control.F,
	  mc_environment_types.F, mc_misc.F, mc_move_control.F, mc_moves.F,
	  mc_types.F, md.F, md_conserved_quantities.F, md_energies.F,
	  md_environment_types.F, md_run.F, md_util.F, md_vel_utils.F,
	  reftraj_util.F, simpar_methods.F, simpar_types.F,
	  thermostat_mapping.F, thermostat_methods.F, thermostat_types.F,
	  thermostat_utils.F, velocity_verlet_control.F, wiener_process.F:
	  refactoring: creation of a simulation_parameters_type and
	  methods.
	  creation of an md_vel_utils. cosmetics.

2008-10-16 11:18  vondele

	* [r7729] qs_neighbor_lists.F, sparse_matrix_output.F: compress the
	  output of the distribution of the neighbor lists and overlap
	  matrix

2008-10-16 08:05  tlaino

	* [r7728] input_cp2k_motion.F, integrator.F, integrator_utils.F,
	  md.F, md_util.F: cleaning and getting rid of the md_defaults
	  (defaults should always go
	  as long as possible in the input specification)

2008-10-16 06:14  vondele

	* [r7727] task_list_methods.F: prettified

2008-10-16 05:07  vondele

	* [r7726] task_list_methods.F: bug fix yesterdays commit for
	  distributed non-ortho grids

2008-10-15 22:33  tlaino

	* [r7725] cp_control_utils.F: bug fix

2008-10-15 21:35  tlaino

	* [r7724] fft_tools.F: prettify

2008-10-15 20:30  vondele

	* [r7723] fft_tools.F, message_passing.F: greatly (measured up to
	  40% speedup) improve the parallel efficiency of the FFT (Iain
	  Bethune)

2008-10-15 18:03  tlaino

	* [r7722] cp2k_runs.F, f77_interface.F: .. and of course let's
	  print all (includign defaults) if the user is asking
	  for them..

2008-10-15 17:42  tlaino

	* [r7721] input_section_types.F: (1) section_vals_write dumps only
	  explicit keywords/sections. This makes finally
	  consistent the usage of a restart file as input file (which was
	  an dramatic issue
	  due to the way we use keywords to enable methodologies (which may
	  possibly be
	  yet defaults)).
	  (2) Moreover this reduces dramatically the amount of I/O due to
	  the writing of
	  the restart file.
	  (3) added the "explicit" field to the section_vals_val_get call.
	  
	  bug fix for KG (wrong interpretation of keywords, solved with the
	  new clean restart).

2008-10-15 16:05  tlaino

	* [r7720] cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F: bug fix for iteration number in L-BFGS
	  optimizer (bug reported by Pietro)

2008-10-15 15:34  tlaino

	* [r7719] ai_coulomb.F, atomic_kind_list_types.F, barostat_types.F,
	  barostat_utils.F, cell_opt_types.F, cell_opt_utils.F,
	  constraint_3x3.F, constraint_4x6.F, constraint_clv.F,
	  constraint_util.F, cp_array_i_utils.F, cp_array_logical_utils.F,
	  cp_array_r_utils.F, cp_blacs_env.F, cp_fm_pool_types.F,
	  cp_fm_struct.F, cp_fm_vect.F, cp_iter_types.F, cp_para_env.F,
	  cp_parser_types.F, cp_result_methods.F, cp_rs_pool_types.F,
	  cp_sm_pool_types.F, cp_sm_struct.F, cp_subsys_methods.F,
	  cp_subsys_types.F, cp_units.F, csvr_system_init.F, dg_types.F,
	  dimer_types.F, dimer_utils.F, distribution_1d_types.F,
	  distribution_2d_types.F, distribution_methods.F, eip_main.F,
	  ewald_pw_methods.F, extended_system_init.F,
	  fist_environment_types.F, fist_main.F, force_fields.F,
	  gopt_f_methods.F, gopt_f_types.F, gopt_param_types.F,
	  hfx_communication.F, hfx_compression_core_methods.F,
	  hfx_helpers.F, hfx_load_balance_methods.F,
	  hfx_screening_methods.F, input_cp2k_atom.F,
	  input_cp2k_barostats.F, input_cp2k_colvar.F,
	  input_cp2k_constraints.F, input_cp2k_dft.F, input_cp2k_eip.F,
	  input_cp2k_force_eval.F, input_cp2k_free_energy.F,
	  input_cp2k_mixed.F, input_cp2k_mm.F, input_cp2k_poisson.F,
	  input_cp2k_qmmm.F, input_cp2k_rsgrid.F, input_cp2k_subsys.F,
	  input_cp2k_thermostats.F, input_cp2k_vib.F,
	  input_enumeration_types.F, kg_diis_types.F,
	  kg_environment_methods.F, kg_main.F, kg_rho_methods.F,
	  kg_rspw_types.F, kg_scf_types.F, mixed_environment_types.F,
	  mm_collocate_potential.F, mol_kind_new_list_types.F,
	  mol_new_list_types.F, molecular_states.F, moments_utils.F,
	  multipole_types.F, neb_md_utils.F, neb_opt_utils.F, neb_types.F,
	  pair_potential_util.F, particle_list_types.F, pint_methods.F,
	  pint_types.F, pme_tools.F, ps_wavelet_kernel.F, pw_env_types.F,
	  pw_poisson_types.F, qmmm_ff_fist.F, qmmm_init.F,
	  qmmm_per_elpot.F, qmmm_pw_grid.F, qmmm_topology_util.F,
	  qmmm_types.F, qmmm_util.F, qs_charges_types.F, qs_diis_types.F,
	  qs_energy.F, qs_kpp1_env_types.F, qs_ks_apply_restraints.F,
	  qs_ks_qmmm_types.F, qs_ks_scp_types.F, qs_ks_types.F,
	  qs_linres_module.F, qs_linres_nmr_epr_common_utils.F,
	  qs_loc_molecules.F, qs_loc_types.F, qs_main.F, qs_matrix_pools.F,
	  qs_p_env_types.F, qs_rho_types.F,
	  qs_semi_empirical_hamiltonian.F, qs_tddfpt_module.F,
	  qs_wf_history_types.F, replica_methods.F, scf_control_types.F,
	  scp_environment.F, scp_environment_methods.F, scp_rho_methods.F,
	  scp_rspw_types.F, semi_empirical_int_ana.F,
	  sparse_matrix_output.F, statistical_methods.F,
	  thermostat_mapping.F, thermostat_methods.F, thermostat_types.F,
	  thermostat_utils.F, topology.F, topology_connectivity_util.F,
	  whittaker.F, xc_derivative_desc.F, xc_derivative_set_types.F,
	  xc_hcth.F, xc_optx.F, xc_rho_cflags_types.F, xc_rho_set_types.F:
	  prettify

2008-10-15 15:32  vondele

	* [r7717] task_list_methods.F: added a cost model for generalised
	  tasks and refined the other (not much effect)

2008-10-15 12:59  tlaino

	* [r7716] cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F: clean-up timestop usage: clean also
	  the template file

2008-10-15 11:11  vondele

	* [r7714] atom.F, atom_operators.F, atom_xc.F, atomic_charges.F,
	  atomic_kind_types.F, atoms_input.F, bfgs_optimizer.F,
	  cg_optimizer.F, colvar_methods.F, colvar_utils.F, constraint.F,
	  constraint_fxd.F, cp2k_runs.F, cp_cfm_basic_linalg.F,
	  cp_cfm_diag.F, cp_cfm_types.F, cp_ddapc.F, cp_ddapc_forces.F,
	  cp_ddapc_methods.F, cp_ddapc_types.F, cp_ddapc_util.F,
	  cp_fm_basic_linalg.F, cp_fm_cholesky.F, cp_fm_diag.F,
	  cp_fm_types.F, cp_lbfgs_geo.F, cp_lbfgs_optimizer_gopt.F,
	  cp_matrix_utils.F, cp_result_types.F, cp_sm_fm_interactions.F,
	  cp_symmetry.F, cube_utils.F, dft_plus_u.F, dimer_methods.F,
	  distribution_optimize.F, eip_environment.F, eip_main.F,
	  eip_silicon.F, environment.F, ep_methods.F, et_coupling.F,
	  ewald_pw_types.F, ewald_spline_util.F, ewalds_multipole.F,
	  f77_interface.F, fft_tools.F, fist_environment.F, fist_force.F,
	  fist_intra_force.F, fist_main.F, fist_neighbor_list_control.F,
	  fist_neighbor_lists.F, force_fields.F, force_fields_all.F,
	  force_fields_input.F, force_fields_util.F, free_energy_methods.F,
	  gopt_f77_methods.F, harris_force.F, harris_functional.F,
	  hartree_local_2centers.F, hartree_local_3centers.F,
	  hartree_local_methods.F, hfx_derivatives.F,
	  hfx_energy_potential.F, input_cp2k.F, input_cp2k_restarts.F,
	  input_parsing.F, k290.F, kg_core.F, kg_density.F,
	  kg_diis_methods.F, kg_energy.F, kg_environment.F,
	  kg_environment_methods.F, kg_force.F, kg_gpw_collocate_den.F,
	  kg_gpw_correction.F, kg_gpw_fm_mol_methods.F,
	  kg_gpw_fm_mol_types.F, kg_gpw_fm_mol_utils.F,
	  kg_gpw_pw_env_methods.F, kg_intra.F, kg_kxc.F, kg_main.F,
	  kg_neighbor_lists.F, kg_ppl.F, kg_rho_methods.F, kg_rho_types.F,
	  kg_rspw_methods.F, kg_rspw_types.F, kg_scf.F, lowdin.F,
	  mc_control.F, mc_coordinates.F, mc_ensembles.F, mc_ge_moves.F,
	  mc_misc.F, mc_move_control.F, mc_moves.F, mc_types.F, md.F,
	  md_run.F, md_util.F, mixed_environment.F, mixed_main.F,
	  mode_selective.F, molsym.F, motion_utils.F, mt_util.F,
	  mulliken.F, nddo_methods.F, neb_io.F, neb_methods.F, neb_utils.F,
	  pair_potential.F, particle_types.F, pme.F, preconditioner.F,
	  ps_wavelet_base.F, ps_wavelet_types.F, ps_wavelet_util.F,
	  pw_env_methods.F, pw_grids.F, pw_methods.F, pw_pool_types.F,
	  pw_spline_utils.F, pw_types.F, qmmm_gpw_energy.F,
	  qmmm_gpw_forces.F, qmmm_main.F, qmmm_se_energy.F,
	  qmmm_se_forces.F, qmmm_topology_util.F, qs_collocate_density.F,
	  qs_conductivity.F, qs_core_energies.F, qs_core_hamiltonian.F,
	  qs_dftb_coulomb.F, qs_dftb_dispersion.F, qs_dftb_matrices.F,
	  qs_diis.F, qs_energy.F, qs_environment.F,
	  qs_environment_methods.F, qs_environment_types.F, qs_force.F,
	  qs_gapw_densities.F, qs_initial_guess.F,
	  qs_integrate_potential.F, qs_kpp1_env_methods.F, qs_ks_atom.F,
	  qs_ks_methods.F, qs_ks_qmmm_methods.F, qs_ks_scp_methods.F,
	  qs_linres_atom_current.F, qs_linres_current.F,
	  qs_linres_current_utils.F, qs_linres_epr_ownutils.F,
	  qs_linres_epr_utils.F, qs_linres_methods.F, qs_linres_module.F,
	  qs_linres_nmr_shift.F, qs_linres_nmr_utils.F, qs_linres_op.F,
	  qs_linres_types.F, qs_loc_methods.F, qs_loc_utils.F,
	  qs_localization_methods.F, qs_main.F, qs_matrix_pools.F,
	  qs_mo_methods.F, qs_mo_types.F, qs_moments.F,
	  qs_neighbor_lists.F, qs_oce_methods.F, qs_oce_types.F,
	  qs_operators_ao.F, qs_ot.F, qs_ot_eigensolver.F,
	  qs_ot_minimizer.F, qs_ot_scf.F, qs_overlap.F, qs_p_env_methods.F,
	  qs_p_sparse_psi.F, qs_pdos.F, qs_rho0_ggrid.F, qs_rho0_methods.F,
	  qs_rho_atom_methods.F, qs_rho_methods.F, qs_scf.F,
	  qs_scf_methods.F, qs_scf_post_gpw.F, qs_scf_post_se.F,
	  qs_scf_types.F, qs_tddfpt_eigensolver.F, qs_tddfpt_module.F,
	  qs_vxc_atom.F, qs_wf_history_methods.F, realspace_grid_types.F,
	  replica_types.F, restraint.F, scp_density_methods.F,
	  scp_dispersion.F, scp_energy.F, scp_environment.F,
	  scp_hartree_1center.F, scp_restarts.F, scp_rho_methods.F,
	  scp_rho_types.F, scp_rspw_methods.F, scp_rspw_types.F,
	  sparse_matrix_types.F, spme.F, task_list_methods.F, topology.F,
	  topology_connectivity_util.F, topology_constraint_util.F,
	  topology_coordinate_util.F, topology_generate_util.F,
	  topology_gromos.F, topology_pdb.F, topology_psf.F,
	  topology_util.F, topology_xyz.F, velocity_verlet_control.F,
	  vibrational_analysis.F, wfn_fitting_methods.F, whittaker.F,
	  xas_methods.F, xas_restart.F, xas_tp_scf.F, xc.F, xc_atom.F,
	  xc_cs1.F, xc_derivatives.F, xc_exchange_gga.F, xc_ke_gga.F,
	  xc_lyp.F, xc_lyp_adiabatic.F, xc_pbe.F, xc_perdew86.F,
	  xc_perdew_wang.F, xc_perdew_zunger.F, xc_tfw.F,
	  xc_thomas_fermi.F, xc_tpss.F, xc_vwn.F, xc_xalpha.F,
	  xc_xbecke88.F, xc_xbecke88_long_range.F,
	  xc_xbecke88_lr_adiabatic.F, xc_xwpbe.F, xray_diffraction.F:
	  clean-up timestop usage

2008-10-15 09:48  tlaino

	* [r7713] cp_ddapc_util.F, dimer_methods.F, ep_methods.F,
	  ewald_pw_types.F, fist_neighbor_list_control.F,
	  force_fields_util.F, free_energy_methods.F,
	  hartree_local_3centers.F, kg_diis_methods.F, kg_energy.F,
	  kg_gpw_fm_mol_methods.F, kg_scf.F, lowdin.F, mulliken.F,
	  neb_utils.F, pw_grids.F, pw_spline_utils.F, qmmm_se_energy.F,
	  qmmm_se_forces.F, qs_collocate_density.F,
	  qs_integrate_potential.F, qs_kpp1_env_methods.F, qs_ks_atom.F,
	  qs_linres_current.F, qs_linres_methods.F, qs_linres_op.F,
	  qs_mo_methods.F, qs_p_env_methods.F, qs_rho0_methods.F, qs_scf.F,
	  qs_scf_methods.F, qs_vxc_atom.F, qs_wf_history_methods.F,
	  scp_dispersion.F, topology.F, topology_pdb.F, topology_xyz.F,
	  wfn_fitting_methods.F, xc.F, xc_atom.F, xc_xwpbe.F: prettify

2008-10-15 09:48  tlaino

	* [r7712] cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F: making uniform the call of timeset

2008-10-15 09:42  tlaino

	* [r7711] cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F: clean-up timeset usage: modifying
	  templates files as well...

2008-10-15 09:36  tlaino

	* [r7710] colvar_utils.F: more efficient averaging of COLVAR infos

2008-10-15 09:27  vondele

	* [r7709] atom.F, atom_operators.F, atom_xc.F, atomic_kind_types.F,
	  atoms_input.F, bfgs_optimizer.F, cg_optimizer.F,
	  colvar_methods.F, colvar_utils.F, constraint.F, constraint_fxd.F,
	  cp2k_runs.F, cp_cfm_basic_linalg.F, cp_cfm_diag.F,
	  cp_cfm_types.F, cp_ddapc.F, cp_ddapc_forces.F,
	  cp_ddapc_methods.F, cp_ddapc_types.F, cp_ddapc_util.F,
	  cp_fm_basic_linalg.F, cp_fm_cholesky.F, cp_fm_diag.F,
	  cp_fm_types.F, cp_lbfgs_geo.F, cp_lbfgs_optimizer_gopt.F,
	  cp_matrix_utils.F, cp_result_types.F, cp_sm_fm_interactions.F,
	  cp_symmetry.F, cube_utils.F, dft_plus_u.F, dimer_methods.F,
	  eip_environment.F, eip_main.F, eip_silicon.F, environment.F,
	  ep_methods.F, et_coupling.F, ewald_pw_types.F,
	  ewald_spline_util.F, ewalds_multipole.F, f77_interface.F,
	  fft_tools.F, fist_environment.F, fist_force.F, fist_main.F,
	  fist_neighbor_list_control.F, fist_neighbor_lists.F,
	  force_fields.F, force_fields_all.F, force_fields_input.F,
	  force_fields_util.F, free_energy_methods.F, gopt_f77_methods.F,
	  harris_force.F, harris_functional.F, hartree_local_2centers.F,
	  hartree_local_3centers.F, hartree_local_methods.F,
	  hfx_derivatives.F, hfx_energy_potential.F, input_cp2k.F,
	  input_cp2k_restarts.F, input_parsing.F, k290.F, kg_core.F,
	  kg_density.F, kg_diis_methods.F, kg_energy.F, kg_environment.F,
	  kg_environment_methods.F, kg_force.F, kg_gpw_collocate_den.F,
	  kg_gpw_correction.F, kg_gpw_fm_mol_methods.F,
	  kg_gpw_fm_mol_types.F, kg_gpw_fm_mol_utils.F,
	  kg_gpw_pw_env_methods.F, kg_intra.F, kg_kxc.F, kg_main.F,
	  kg_neighbor_lists.F, kg_ppl.F, kg_rho_methods.F, kg_rho_types.F,
	  kg_rspw_methods.F, kg_rspw_types.F, kg_scf.F, lowdin.F,
	  mc_control.F, mc_coordinates.F, mc_ensembles.F, mc_ge_moves.F,
	  mc_misc.F, mc_move_control.F, mc_moves.F, mc_types.F, md.F,
	  md_run.F, md_util.F, mixed_environment.F, mixed_main.F,
	  mode_selective.F, molsym.F, motion_utils.F, mt_util.F,
	  mulliken.F, nddo_methods.F, neb_io.F, neb_methods.F, neb_utils.F,
	  pair_potential.F, particle_types.F, preconditioner.F,
	  ps_wavelet_base.F, ps_wavelet_types.F, ps_wavelet_util.F,
	  pw_env_methods.F, pw_grids.F, pw_methods.F, pw_pool_types.F,
	  pw_spline_utils.F, pw_types.F, qmmm_gpw_energy.F,
	  qmmm_gpw_forces.F, qmmm_main.F, qmmm_se_energy.F,
	  qmmm_se_forces.F, qmmm_topology_util.F, qs_collocate_density.F,
	  qs_conductivity.F, qs_core_energies.F, qs_core_hamiltonian.F,
	  qs_dftb_coulomb.F, qs_dftb_dispersion.F, qs_dftb_matrices.F,
	  qs_diis.F, qs_energy.F, qs_environment.F,
	  qs_environment_methods.F, qs_environment_types.F, qs_force.F,
	  qs_gapw_densities.F, qs_initial_guess.F,
	  qs_integrate_potential.F, qs_kpp1_env_methods.F, qs_ks_atom.F,
	  qs_ks_methods.F, qs_ks_qmmm_methods.F, qs_ks_scp_methods.F,
	  qs_linres_atom_current.F, qs_linres_current.F,
	  qs_linres_current_utils.F, qs_linres_epr_ownutils.F,
	  qs_linres_epr_utils.F, qs_linres_methods.F, qs_linres_module.F,
	  qs_linres_nmr_shift.F, qs_linres_nmr_utils.F, qs_linres_op.F,
	  qs_linres_types.F, qs_loc_methods.F, qs_loc_utils.F,
	  qs_localization_methods.F, qs_main.F, qs_matrix_pools.F,
	  qs_mo_methods.F, qs_mo_types.F, qs_moments.F,
	  qs_neighbor_lists.F, qs_oce_methods.F, qs_oce_types.F,
	  qs_operators_ao.F, qs_ot.F, qs_ot_eigensolver.F,
	  qs_ot_minimizer.F, qs_overlap.F, qs_p_env_methods.F,
	  qs_p_sparse_psi.F, qs_pdos.F, qs_rho0_ggrid.F, qs_rho0_methods.F,
	  qs_rho_atom_methods.F, qs_rho_methods.F, qs_scf.F,
	  qs_scf_methods.F, qs_scf_post_gpw.F, qs_scf_post_se.F,
	  qs_scf_types.F, qs_tddfpt_eigensolver.F, qs_tddfpt_module.F,
	  qs_tddfpt_utils.F, qs_vxc_atom.F, qs_wf_history_methods.F,
	  realspace_grid_types.F, replica_types.F, restraint.F,
	  scp_density_methods.F, scp_dispersion.F, scp_environment.F,
	  scp_hartree_1center.F, scp_restarts.F, scp_rho_methods.F,
	  scp_rho_types.F, scp_rspw_methods.F, scp_rspw_types.F,
	  sparse_matrix_types.F, task_list_methods.F, topology.F,
	  topology_connectivity_util.F, topology_constraint_util.F,
	  topology_coordinate_util.F, topology_generate_util.F,
	  topology_gromos.F, topology_pdb.F, topology_psf.F,
	  topology_util.F, topology_xyz.F, vibrational_analysis.F,
	  virial_methods.F, wfn_fitting_methods.F, whittaker.F,
	  xas_methods.F, xas_restart.F, xas_tp_scf.F, xc.F, xc_atom.F,
	  xc_cs1.F, xc_derivatives.F, xc_exchange_gga.F, xc_ke_gga.F,
	  xc_lyp.F, xc_lyp_adiabatic.F, xc_pbe.F, xc_perdew86.F,
	  xc_perdew_wang.F, xc_perdew_zunger.F, xc_tfw.F,
	  xc_thomas_fermi.F, xc_tpss.F, xc_vwn.F, xc_xalpha.F,
	  xc_xbecke88.F, xc_xbecke88_long_range.F,
	  xc_xbecke88_lr_adiabatic.F, xc_xwpbe.F, xray_diffraction.F:
	  clean-up timeset usage

2008-10-15 08:36  tlaino

	* [r7708] bfgs_optimizer.F: remove write statement

2008-10-15 06:18  tlaino

	* [r7707] constraint.F: fix IO

2008-10-14 17:14  tlaino

	* [r7706] input_cp2k_constraints.F: clarify doc

2008-10-14 17:14  tlaino

	* [r7705] bfgs_optimizer.F: cosmetics

2008-10-14 14:26  tlaino

	* [r7704] input_cp2k_motion.F, md.F: refactoring and collecting
	  common keywords to langevin in a langevin section..

2008-10-14 13:31  tlaino

	* [r7703] force_fields_input.F: prettify

2008-10-14 13:30  tlaino

	* [r7702] constraint.F: bug fix

2008-10-14 12:52  tlaino

	* [r7701] constraint.F, qmmm_links_methods.F: making more human
	  comprehensible some error messages

2008-10-13 17:05  tlaino

	* [r7700] input_constants.F, input_cp2k_restarts.F, neb_md_utils.F,
	  neb_types.F: cosmetics

2008-10-13 11:13  tlaino

	* [r7699] bibliography.F, cp_ddapc.F, input_cp2k_poisson.F: more
	  biblio references

2008-10-13 10:17  tlaino

	* [r7698] input_cp2k_free_energy.F: units for WW

2008-10-13 08:57  vondele

	* [r7697] qs_collocate_density.F, qs_integrate_potential.F,
	  qs_linres_current.F, qs_rho0_ggrid.F, task_list_methods.F: assign
	  generalised tasks to CPUs optimally

2008-10-12 22:05  tlaino

	* [r7696] averages_types.F, colvar_utils.F, gopt_f77_methods.F,
	  md_energies.F, md_environment_types.F, md_run.F, neb_utils.F:
	  averages of COLVARs. reset 5 regtests due to numerics (<10^-12)

2008-10-12 10:56  tlaino

	* [r7695] md_energies.F: collecting all md related IO on screen in
	  a common routine..

2008-10-11 22:51  tlaino

	* [r7694] topology_pdb.F: left justify field 13:16 [CP2K:1438]

2008-10-11 16:27  tlaino

	* [r7693] task_list_methods.F: bug fix: undefined pointer..

2008-10-11 16:22  tlaino

	* [r7692] OBJECTDEFS, colvar_utils.F, input_constants.F,
	  input_cp2k_check.F, input_cp2k_motion.F, input_cp2k_restarts.F,
	  neb_io.F, neb_md_utils.F, neb_methods.F, neb_opt_utils.F,
	  neb_types.F, neb_utils.F: Band methods in a subspace of
	  collective variables [towards minimum free energy paths (not yet
	  working)]

2008-10-11 15:30  tlaino

	* [r7691] cp_result_types.F: refactoring

2008-10-10 15:57  jgh

	* [r7690] atom_output.F, cp_control_utils.F: Correct typo

2008-10-10 12:52  vondele

	* [r7687] message_passing.F, realspace_grid_types.F: prettified
	  versions

2008-10-10 12:50  vondele

	* [r7686] realspace_grid_types.F: Non-blocking communication in the
	  halo exchange (Iain)

2008-10-10 08:00  vondele

	* [r7685] message_passing.F: additional functionality (Iain)

2008-10-09 16:25  tlaino

	* [r7684] free_energy_methods.F: prettify

2008-10-09 14:28  vondele

	* [r7683] qs_collocate_density.F, qs_integrate_potential.F: remove
	  unneeded mp_syncs

2008-10-09 14:07  vondele

	* [r7682] task_list_methods.F: improved load balancing using tasks
	  on distributed grids

2008-10-08 20:37  tlaino

	* [r7681] OBJECTDEFS, free_energy_methods.F, free_energy_types.F,
	  input_cp2k_free_energy.F, statistical_methods.F: tool for
	  statistical analysis (to be fully validated yet)

2008-10-08 17:07  marcella

	* [r7680] integrator_utils.F, md.F: bug fix

2008-10-08 16:59  tlaino

	* [r7679] md.F: bug fix

2008-10-08 15:30  marcella

	* [r7675] input_cp2k_motion.F, integrator.F, integrator_utils.F,
	  md.F, md_run.F: variable timestep: displacment check also on the
	  shell-core motion, scaling factor computed in a separated routine

2008-10-08 06:55  vondele

	* [r7670] message_passing.F: add scatter

2008-10-07 14:38  tlaino

	* [r7669] force_fields_input.F, input_cp2k_mm.F, manybody_eam.F,
	  manybody_potential.F, pair_potential.F, pair_potential_types.F,
	  pair_potential_util.F: Improving docs for EAM file format (full
	  description of the file format),
	  allowing a different number of points than the hardcoded 5000 for
	  EAM potentials:
	  this means that the old CU.pot may break old cp2k version. Please
	  use an updated
	  one! Most important: using the parser to parse the EAM pot file

2008-10-07 14:24  marcella

	* [r7667] colvar_methods.F: bug fix

2008-10-06 22:53  tlaino

	* [r7664] md_run.F, metadynamics.F, metadynamics_types.F: the MD
	  module must be kept slim. bug fix for updating time for use in
	  metadyn.

2008-10-06 15:44  tlaino

	* [r7662] integrator.F: remove useless variables

2008-10-06 14:07  tlaino

	* [r7661] f77_interface.F: prettify

2008-10-06 14:01  tlaino

	* [r7660] colvar_methods.F: retrieving shorter name

2008-10-06 13:56  marcella

	* [r7658] colvar_types.F: fix memoryleak

2008-10-06 13:43  tlaino

	* [r7657] colvar_methods.F: remove duplications!

2008-10-06 13:24  marcella

	* [r7656] colvar_methods.F, colvar_types.F, input_cp2k_colvar.F,
	  md_run.F, metadynamics.F, metadynamics_types.F: Collective
	  variable coordination number: added the possibility to define
	  this CV as product of two
	  coordination numbers, i.e. Cn_i = \sum_j f1(r_{ij})*[\sum_k
	  f2(r_{jk})]

2008-10-06 10:16  tlaino

	* [r7655] force_env_methods.F: prettify

2008-10-06 00:43  tlaino

	* [r7654] OBJECTDEFS, cp_result_methods.F, cp_result_types.F,
	  force_env_methods.F, input_cp2k_force_eval.F, input_cp2k_mixed.F,
	  mixed_energy_types.F, mixed_environment.F,
	  mixed_environment_types.F, mixed_main.F: DIPOLE for mixed_env
	  (allowing intensities for mixed_env in the vibrational module) +
	  regtests.
	  some cosmetics.

2008-10-05 17:29  tlaino

	* [r7653] OBJECTDEFS, cp_result_methods.F, cp_result_types.F,
	  fist_force.F, force_env_methods.F, message_passing.F,
	  mode_selective.F, qs_moments.F, qs_scf_post_gpw.F,
	  replica_methods.F, replica_types.F, vibrational_analysis.F: major
	  rewriting of cp_results: storing properties in a specific type
	  (getting
	  rid of storing numbers on strings) + cosmetics.

2008-10-05 08:52  tlaino

	* [r7652] semi_empirical_int_utils.F: fix uninitialized value

2008-10-03 17:35  tlaino

	* [r7651] neb_methods.F, vibrational_analysis.F: Enabling
	  VIBRATIONAL_ANALYSIS and BAND methods with MIXED force_env +
	  regtests.

2008-10-03 16:32  tlaino

	* [r7650] cp_parser_methods.F: properly initialize in parallel

2008-10-03 14:08  vondele

	* [r7649] qs_linres_current.F, realspace_grid_types.F,
	  task_list_methods.F: encode alternate task locations

2008-10-03 12:41  vondele

	* [r7648] qs_collocate_density.F, qs_integrate_potential.F:
	  generalise collocation/integration

2008-10-03 10:20  tlaino

	* [r7647] input_cp2k_poisson.F: tune print_key EWALD INFO
	  (low->medium)

2008-10-03 07:46  vondele

	* [r7646] task_list_methods.F: prettified

2008-10-03 07:42  vondele

	* [r7645] task_list_methods.F: distribute_tasks: enhanced comments,
	  declared a few more variables int_8

2008-10-02 20:21  tlaino

	* [r7644] dimer_methods.F, input_cp2k_motion.F, input_cp2k_vib.F,
	  mode_selective.F, motion_utils.F, vibrational_analysis.F: fine
	  tuning of the rotational analysis output.

2008-10-02 16:52  tlaino

	* [r7643] dimer_utils.F: bug fix (problem reported by Matt)

2008-10-02 16:52  tlaino

	* [r7642] input_cp2k_check.F: bug fix

2008-10-02 15:34  vondele

	* [r7641] realspace_grid_types.F, task_list_methods.F: further
	  refactoring, with some speedup

2008-10-02 12:19  tlaino

	* [r7633] force_fields_all.F: "almost bug" fixes [CP2K:1389]

2008-10-02 10:16  krack

	* [r7632] cp2k_runs.F, input_section_types.F: Update links

2008-10-02 07:36  vondele

	* [r7630] qs_linres_current.F, task_list_methods.F: further
	  refactoring

2008-10-02 07:31  tlaino

	* [r7629] input_cp2k_dft.F, semi_empirical_types.F: making taper
	  consistent with the construction of the NL (fix input doc). Reset
	  5.

2008-10-01 17:09  tlaino

	* [r7627] semi_empirical_int_arrays.F: typo

2008-10-01 17:09  tlaino

	* [r7626] semi_empirical_int_ana.F: bug fix

2008-10-01 16:07  tlaino

	* [r7625] nddo_methods.F: cosmetics

2008-10-01 14:20  vondele

	* [r7624] OBJECTDEFS, qs_collocate_density.F,
	  qs_integrate_potential.F, qs_linres_current.F,
	  realspace_task_selection.F, task_list_methods.F: further
	  refactoring

2008-10-01 13:38  tlaino

	* [r7623] bibliography.F, ewalds_multipole.F, input_cp2k_poisson.F:
	  biblio update

2008-10-01 12:57  vondele

	* [r7622] qs_linres_current.F, realspace_grid_types.F,
	  realspace_task_selection.F, task_list_methods.F: some refactoring

2008-10-01 11:27  tlaino

	* [r7621] semi_empirical_int_ana.F, semi_empirical_int_num.F,
	  semi_empirical_int_utils.F: evaluation of shortrange
	  integrals+derivatives 10% faster

2008-10-01 10:30  tlaino

	* [r7620] semi_empirical_int_ana.F: tiny speedup (2%)

2008-09-30 15:11  tlaino

	* [r7619] nddo_methods.F: more 10 % faster

2008-09-30 15:10  tlaino

	* [r7618] input_cp2k.F, mc_coordinates.F: fix typo (Axel)

2008-09-30 11:45  tlaino

	* [r7617] semi_empirical_int_ana.F, semi_empirical_int_debug.F,
	  semi_empirical_int_debug.h, semi_empirical_int_num.F: another
	  small speedup

2008-09-30 09:14  tlaino

	* [r7616] nddo_methods.F, semi_empirical_int_utils.F,
	  semi_empirical_integrals.F: more 25% faster..

2008-09-30 08:40  tlaino

	* [r7615] ps_wavelet_types.F: prettify

2008-09-30 08:39  tlaino

	* [r7614] pw_env_methods.F: bug fix

2008-09-30 08:16  fschiff

	* [r7613] ps_wavelet_types.F, pw_env_methods.F: bug fix for pw_grid
	  ray distribution

2008-09-29 19:12  tlaino

	* [r7612] semi_empirical_int_ana.F, semi_empirical_int_num.F,
	  semi_empirical_int_utils.F, semi_empirical_integrals.F,
	  semi_empirical_types.F, semi_empirical_utils.F: SE 300% faster

2008-09-29 16:18  tlaino

	* [r7611] powell.F: global twopi and prettify

2008-09-29 16:05  tlaino

	* [r7610] powell.F: bug fix

2008-09-29 15:47  tlaino

	* [r7609] powell.F: Recovering single-precision (Axel)

2008-09-29 14:39  tlaino

	* [r7608] bfgs_optimizer.F, cp_ddapc_methods.F,
	  cp_fm_basic_linalg.F, et_coupling.F, kg_scf.F, mathlib.F, md.F,
	  mode_selective.F, motion_utils.F, paw_proj_set_types.F,
	  qs_diis.F, qs_linres_epr_ownutils.F, qs_linres_nmr_shift.F,
	  qs_outer_scf.F, rmsd.F, vibrational_analysis.F: prettify

2008-09-29 11:34  jgh

	* [r7606] OBJECTDEFS, ai_onecenter.F, atom.F, atom_fit.F,
	  atom_operators.F, atom_output.F, atom_types.F, atom_utils.F,
	  input_constants.F, input_cp2k_atom.F, powell.F: Atom code:
	  density fit, Powell optimizer, over-complete basis

2008-09-28 12:47  vondele

	* [r7605] cp_control_utils.F, qs_ks_methods.F: prettified

2008-09-28 10:57  vondele

	* [r7604] cp_control_types.F, cp_control_utils.F, input_cp2k_dft.F,
	  qs_ks_methods.F, qs_scf.F: added a generalized low spin ROKS
	  scheme

2008-09-27 13:28  tlaino

	* [r7602] input_cp2k_subsys.F: bug fix doc

2008-09-24 13:31  krack

	* [r7600] input_cp2k_dft.F, qs_mo_types.F, qs_scf.F,
	  qs_scf_post_gpw.F, qs_scf_post_se.F, xas_methods.F, xas_tp_scf.F:
	  * variable precision output for eigenvectors too
	  * allow printing of a subset of MO eigenvalues or eigenvectors
	  * 2 regtests updated

2008-09-24 09:35  tlaino

	* [r7599] input_cp2k_dft.F: doc typo

2008-09-24 00:33  tlaino

	* [r7598] fist_neighbor_list_control.F, fist_neighbor_lists.F,
	  fist_nonbond_env_types.F, force_fields_util.F, nddo_methods.F,
	  qs_environment.F, semi_empirical_int_arrays.F,
	  semi_empirical_int_utils.F, semi_empirical_mpole_methods.F:
	  periodic SE + regtests

2008-09-23 23:05  tlaino

	* [r7597] ewalds_multipole.F: bug fixes for parallel

2008-09-23 13:28  tlaino

	* [r7596] ewalds_multipole.F: bug fix + 1 regtest

2008-09-22 19:23  tlaino

	* [r7595] ewalds_multipole.F, ewalds_multipole_debug.F,
	  fist_force.F: bug fix + 1 regtest

2008-09-22 19:22  tlaino

	* [r7594] qs_mo_types.F: bug fix: out of bound..

2008-09-22 12:29  krack

	* [r7592] qs_mo_types.F: Generate non-fixed MO occupation numbers
	  only if MO eigenvalues are available

2008-09-22 10:12  krack

	* [r7591] input_cp2k_dft.F, qs_initial_guess.F, qs_mo_types.F: more
	  compact printout of MO eigenvalues and occupation numbers with
	  variable
	  precision, if no MO eigenvector printing is requested

2008-09-20 14:31  jgh

	* [r7589] ai_onecenter.F, atom.F, atom_operators.F, atom_output.F,
	  atom_types.F, atom_utils.F, atom_xc.F, input_constants.F,
	  input_cp2k_atom.F: Atom code: tau functionals, timings, more
	  output

2008-09-19 11:15  vondele

	* [r7584] cp_fm_diag.F, qs_mo_methods.F: allow cp_fm_syevx to
	  compute only eigenvalues, not eigenvectors.
	  This turns out not to be faster than syevd computing eigenvalues
	  and eigenvectors.

2008-09-18 12:57  krack

	* [r7580] input_keyword_types.F: Adapt type names in XML dump

2008-09-18 12:38  vondele

	* [r7579] cp_fm_types.F, input_cp2k_dft.F, qs_ot.F, qs_ot_scf.F:
	  nondiagonal energy term added for rotation.

2008-09-17 15:18  tlaino

	* [r7578] bibliography.F, input_cp2k_motion.F, neb_io.F,
	  neb_methods.F, neb_types.F, neb_utils.F: String Method (Rodolphe
	  and Teo).

2008-09-14 18:28  tlaino

	* [r7575] semi_empirical_int_ana.F, semi_empirical_int_num.F: using
	  physcon! reset 38.

2008-09-14 15:52  tlaino

	* [r7574] semi_empirical_int_ana.F, semi_empirical_int_num.F: bug
	  fix core-core for periodic SE (reset few regtests due to
	  numerics)

2008-09-14 13:09  vondele

	* [r7573] machine_pgi.F: use cpu_time directly

2008-09-13 15:35  tlaino

	* [r7572] cp_control_utils.F, dg_rho0_types.F, ewalds.F,
	  ewalds_multipole.F, fist_environment.F, fist_force.F,
	  fist_neighbor_list_control.F, fist_nonbond_env_types.F,
	  nddo_methods.F, qs_environment.F, semi_empirical_int_arrays.F,
	  semi_empirical_mpole_methods.F, semi_empirical_mpole_types.F,
	  semi_empirical_par_utils.F: more for SE periodic

2008-09-13 06:59  vondele

	* [r7571] qs_oce_types.F: and prettify

2008-09-13 06:53  vondele

	* [r7570] qs_oce_types.F: check the status variable if is present
	  (not just for the last allocate)

2008-09-08 15:41  vondele

	* [r7567] realspace_grid_types.F: improved pw2rs halo swap (Iain
	  Bethune)

2008-09-08 08:01  vondele

	* [r7566] qs_initial_guess.F: hack around a problem with added MOs,
	  atomic guess, and OT.

2008-09-08 07:01  vondele

	* [r7565] qs_environment.F, qs_initial_guess.F, qs_scf.F: call
	  set_mo_occupation more consistently after the generation of new
	  MOs. Fixes a problem with restarting from a converged run, but
	  with different temperature

2008-09-07 14:30  vondele

	* [r7564] fermi_utils.F, qs_mo_types.F, qs_ot_scf.F, qs_scf.F:
	  further preparations for smear and OT.

2008-09-06 12:37  vondele

	* [r7563] qs_ot_scf.F: keep a copy of the expectation values as
	  needed

2008-09-06 12:03  vondele

	* [r7562] qs_ot_scf.F: pretty version

2008-09-06 11:59  vondele

	* [r7561] qs_ot_scf.F: moving the matrix_dedc_scaled and occupation
	  numbers around.

2008-09-06 11:17  vondele

	* [r7560] fermi_utils.F: slightly more efficient (1 log instead of
	  2) for the entropy, should still be free of arithmetic
	  exceptions.

2008-09-06 08:31  vondele

	* [r7559] fft_tools.F, k290.F, kg_force.F, pme.F, pw_methods.F,
	  qs_dftb_coulomb.F, qs_ks_scp_methods.F, realspace_grid_types.F,
	  scp_density_methods.F, scp_energy.F, spme.F,
	  velocity_verlet_control.F: cleanup: consistently use routineN in
	  timeset

2008-09-05 23:20  tlaino

	* [r7557] hartree_local_methods.F, hartree_local_types.F,
	  qs_collocate_density.F, qs_environment_methods.F,
	  qs_gapw_densities.F, qs_mo_types.F, qs_rho0_methods.F,
	  soft_basis_set.F: prettify

2008-09-05 23:15  tlaino

	* [r7556] integrator.F: removing debug statement

2008-09-05 21:10  marcella

	* [r7555] atomic_kind_types.F, cp_control_types.F,
	  cp_control_utils.F, hartree_local_2centers.F,
	  hartree_local_3centers.F, hartree_local_methods.F,
	  hartree_local_types.F, input_cp2k_dft.F, integrator.F,
	  qs_collocate_density.F, qs_environment_methods.F,
	  qs_gapw_densities.F, qs_ks_methods.F, qs_mo_types.F,
	  qs_rho0_ggrid.F, qs_rho0_methods.F, soft_basis_set.F: bug fix:
	  gapw with not paw atoms. The missing energy terms have been
	  included
	  Not paw atoms in standard gapw calculations are now
	  treated by the gpw scheme, i.e. collocating the entire density
	  and core density onto the gobal grid,
	  while the local nad compensation densities are not computed for
	  these atoms.
	  When full-gapw calculations are performed, instead, the gapw
	  scheme is used, i.e. the
	  compensation densities are computed and the missing terms are
	  included via the 2-center
	  and 3-center gapw terms.
	  Finally, even if kinds with soft basis set are present, it is
	  possible to force
	  the use of a gapw scheme for all the kinds by the keyword
	  FORCE_PAW. In this case
	  the local densities are computed, even if soft and hard local
	  densities should be equal.
	  (useful for testing)
	  Some regtest need resetting, some new regtests have been added

2008-09-05 20:36  vondele

	* [r7553] nddo_methods.F, qs_dftb_matrices.F,
	  qs_environment_types.F, qs_ks_methods.F, qs_mo_types.F,
	  qs_ot_scf.F, qs_scf.F, s_square_methods.F, wfn_fitting_methods.F:
	  redefine mo_derivs [mo_derivs_i=(dEdC_i)/(2 f_i)], and use
	  everywhere correctly.
	  Bring the rescaling in qs_ot_scf for later use.
	  One incorrect regtest and its dependencies reset (added_mos,
	  without rotation, and with full_all)

2008-09-05 15:45  vondele

	* [r7552] library_tests.F, realspace_grid_types.F: optimized rs2pw
	  halo swap and rs grid distribution heuristics (Iain Bethune)

2008-09-05 13:02  vondele

	* [r7551] input_cp2k_dft.F, qs_ot.F, qs_ot_minimizer.F,
	  qs_ot_scf.F, qs_scf.F: towards a combination of OT and smear (not
	  yet functional).

2008-09-05 12:12  krack

	* [r7550] fermi_utils.F, qs_scf.F: Avoid arithmetic exceptions

2008-09-04 15:06  krack

	* [r7545] input_keyword_types.F, input_section_types.F: XML to HTML
	  output and processing updated:
	  * Printout of references added
	  * HTML output is now written to multiple HTML files (one per
	  section) in a
	  tree structure which perfectly matches the input tree structure
	  * much faster loading of the(nojavascript) HTML pages now (as
	  fast as the direct HTML output)
	  * "linked" input path added
	  * XML 1.0 -> 2.0
	  * XSL processor changed from Xalan to saxon which can deal with
	  XML 2.0

2008-09-04 15:00  krack

	* [r7544] input_keyword_types.F, input_section_types.F: XML to HTML
	  output and processing updated:
	  * Printout of references added
	  * HTML output is now written to multiple HTML files (one per
	  section) in a
	  tree structure which perfectly matches the input tree structure
	  * much faster loading of the(nojavascript) HTML pages now (as
	  fast as the direct HTML output)
	  * "linked" input path added
	  * XML 1.0 -> 2.0
	  * XSL processor changed from Xalan to saxon which can deal with
	  XML 2.0

2008-09-04 14:21  tlaino

	* [r7543] qs_mo_types.F: prettify

2008-09-04 12:33  vondele

	* [r7542] cp_control_types.F, cp_control_utils.F, fermi_utils.F,
	  qs_energy_types.F, qs_environment.F, qs_ks_methods.F,
	  qs_mo_types.F, qs_scf.F, scf_control_types.F: add electronic
	  entropy to the energy in the case of fermi-dirac smearing

2008-09-04 09:24  vondele

	* [r7541] qs_mo_types.F: more robust check for the occupation
	  numbers

2008-09-04 09:10  vondele

	* [r7540] qs_mo_types.F: correct lfomo calculation

2008-09-04 09:05  vondele

	* [r7539] OBJECTDEFS, fermi_utils.F, input_cp2k_dft.F,
	  qs_mo_types.F: add fermi_utils.
	  use it in set_mo_occupation.

2008-09-03 18:52  vondele

	* [r7537] input_constants.F, input_cp2k_dft.F, qs_mo_types.F,
	  qs_scf.F, scf_control_types.F: added a list of occupation numbers
	  as a method to smear.
	  With fixed fractional occupations OT now works.

2008-09-03 14:52  tlaino

	* [r7536] cp_parser_buffer_types.F, cp_parser_methods.F,
	  cp_parser_types.F: improved efficiency of parser (less buffering
	  operations as really needed)

2008-09-03 11:11  tlaino

	* [r7535] input_cp2k.F, input_cp2k_check.F: printing a summary of
	  the restarted information (when restarting..) (suggested by axel
	  & giacomo)

2008-09-03 08:02  tlaino

	* [r7534] input_section_types.F: repeatable/required information
	  for sections in html and section describe [CP2K:1326]

2008-09-02 15:52  jgh

	* [r7532] atom.F, atom_operators.F, atom_output.F, atom_types.F,
	  atom_utils.F, atom_xc.F, input_constants.F, input_cp2k_atom.F,
	  xc_atom.F: Atom code (alpha version): more basis sets,
	  functionals, potentials

2008-09-02 13:12  krack

	* [r7530] cp2k.F, input_constants.F, input_cp2k_dft.F,
	  input_cp2k_subsys.F, kg_diis_methods.F, kg_environment.F,
	  kg_gpw_fm_mol_methods.F, kg_gpw_fm_mol_types.F, qs_environment.F,
	  qs_initial_guess.F, qs_mo_types.F, qs_scf.F, qs_scf_methods.F,
	  scf_control_types.F, xas_methods.F, xas_tp_scf.F: * Allow for
	  different types of smearing (first stage)
	  * New input section &SMEAR introduced
	  * Fermi-Dirac smearing added (not yet fully tested, regtest will
	  follow)
	  * Regtests updated, reset of one regtest

2008-09-02 11:29  tlaino

	* [r7529] external_potential_types.F: bug fix (juerg)

2008-09-02 10:20  tlaino

	* [r7528] input_cp2k_dft.F: prettify

2008-09-02 10:07  krack

	* [r7527] bibliography.F, input_cp2k_dft.F: Improved documentation
	  of the pseudo-diagonalization method

2008-09-01 16:44  tlaino

	* [r7525] bibliography.F, input_cp2k_motion.F, neb_utils.F: NEB
	  references

2008-09-01 16:43  tlaino

	* [r7524] reference_manager.F: book references may not have the
	  volume field (check if present VL)

2008-09-01 15:11  tlaino

	* [r7523] input_cp2k_colvar.F: units for R0 (rachel)

2008-08-31 17:47  tlaino

	* [r7522] message_passing.F: speed up for strings broadcast (on a
	  test case of 35 MB file the speedup is
	  roughly 900%).

2008-08-31 14:51  tlaino

	* [r7521] cp_parser_buffer_types.F, cp_parser_methods.F: bug fix
	  (getting rid of the backspace call).

2008-08-29 17:27  tlaino

	* [r7520] input_keyword_types.F, input_parsing.F,
	  input_section_types.F: bug fix for keyword DESCRIBE. added 1
	  ["extreme" use of parser] regtest.

2008-08-29 14:29  tlaino

	* [r7519] atom.F, atom_operators.F, atom_types.F, atom_utils.F,
	  atom_xc.F, input_cp2k_atom.F: Prettify

2008-08-29 13:57  jgh

	* [r7518] OBJECTDEFS, atom.F, atom_operators.F, atom_types.F,
	  atom_utils.F, atom_xc.F, input_cp2k_atom.F: Atom code: more
	  options for basis set and xc functionals

2008-08-29 12:28  tlaino

	* [r7517] OBJECTDEFS, message_passing.F, qs_collocate_density.F,
	  qs_integrate_potential.F, timings_mp.F, timings_mp.h: Workaround
	  for the circular dependency timings <-> message_passing.
	  Prettify.

2008-08-29 10:07  vondele

	* [r7516] qs_collocate_density.F, qs_integrate_potential.F: tiny
	  speedup

2008-08-28 17:04  tlaino

	* [r7515] OBJECTDEFS, cell_types.F, cp_parser_buffer_types.F,
	  cp_parser_inpp_methods.F, cp_parser_inpp_types.F,
	  cp_parser_methods.F, cp_parser_status_types.F, cp_parser_types.F,
	  input_cp2k_dft.F, input_parsing.F, input_section_types.F,
	  integrator.F, kinds.F, message_passing.F: Buffer for the parser.
	  Restored the parser calls in the reftraj module. Few
	  bug fixes in the parser itself. Cosmetics.

2008-08-26 21:20  tlaino

	* [r7513] OBJECTDEFS, bsse.F, cp_parser_ilist_methods.F,
	  cp_parser_ilist_types.F, cp_parser_inpp_methods.F,
	  cp_parser_inpp_types.F, cp_parser_methods.F, cp_parser_types.F,
	  inpp_methods.F, inpp_types.F, input_cp2k_constraints.F,
	  input_cp2k_dft.F, input_cp2k_motion.F, input_cp2k_thermostats.F,
	  input_parsing.F, qs_loc_control.F, thermostat_utils.F,
	  topology_input.F: Allowing parser to parse range of integer with
	  the notation: INT1..INT2.
	  Some cleaning and restructuring of the parser itself. Removed the
	  keyword
	  RANGE (do not need one now that we can parse range of integer at
	  the parser
	  level) from few input sections and reformatted consequently the
	  regtests.
	  cosmetics.

2008-08-26 07:02  tlaino

	* [r7512] OBJECTDEFS, fist_force.F, fist_neighbor_list_control.F,
	  fist_neighbor_lists.F, fist_nonbond_env_types.F,
	  input_cp2k_dft.F, input_cp2k_mm.F, input_cp2k_subsys.F,
	  nddo_methods.F, qs_environment.F, qs_environment_types.F,
	  qs_local_rho_types.F, semi_empirical_mpole_methods.F,
	  semi_empirical_mpole_types.F, semi_empirical_types.F,
	  semi_empirical_utils.F, topology_generate_util.F: framework
	  periodic SE. 1.

2008-08-25 13:20  jgh

	* [r7511] OBJECTDEFS, ai_onecenter.F, atom.F, atom_operators.F,
	  atom_optimization.F, atom_output.F, atom_types.F, atom_utils.F,
	  atom_xc.F, cp2k_runs.F, header.F, input_constants.F,
	  input_cp2k.F, input_cp2k_atom.F, input_cp2k_dft.F, lapack.F: A
	  first (small) step towards an atomic code in CP2K

2008-08-22 11:06  vondele

	* [r7510] fft_tools.F, input_cp2k_dft.F, library_tests.F,
	  pw_grids.F: QS now automatically selects a blocked (real and
	  gspace) pw grid layout for the FFTs if this is expected to be
	  more efficient.
	  up to 100% speedup of the FFTs for large number of CPUs.

2008-08-21 14:01  vondele

	* [r7508] pw_grid_types.F: update comment

2008-08-21 13:44  vondele

	* [r7507] cp_control_types.F, cp_control_utils.F,
	  input_constants.F, input_cp2k.F, input_cp2k_dft.F,
	  library_tests.F, pw_env_methods.F, pw_grid_types.F: make
	  pw_grid_blocked also a ternary at the input level

2008-08-21 12:35  vondele

	* [r7506] ps_wavelet_types.F, pw_env_methods.F,
	  qs_electric_field_gradient.F: pw_env_methods: check what methods
	  can not deal with ray-distributed pw_grids

2008-08-21 07:49  vondele

	* [r7505] ewalds.F, kg_gpw_pw_env_methods.F, kg_rspw_methods.F,
	  library_tests.F, pw_env_methods.F, pw_grid_types.F, pw_grids.F:
	  make the blocked argument of pw_grid_setup take three values
	  (true, false, free)

2008-08-20 19:10  vondele

	* [r7504] fft_tools.F: bug fix fft routines for ray/blocked (Juerg)

2008-08-20 13:27  vondele

	* [r7503] input_cp2k.F, library_tests.F: allow for doing debug mode
	  FFTs in libtest

2008-08-20 12:38  vondele

	* [r7502] environment.F, fft_tools.F, global_types.F, input_cp2k.F,
	  library_tests.F: add a limit to the size of the fft scratch space

2008-08-20 07:17  vondele

	* [r7501] lib/collocate_fast.F, lib/integrate_fast.F: fix #elif

2008-08-19 19:12  vondele

	* [r7500] input_cp2k.F, library_tests.F, pw_grids.F: added a
	  pw_grid_layout_all option
	  print the flag spherical explicitly

2008-08-19 15:12  vondele

	* [r7498] cp_control_utils.F, input_cp2k.F, library_tests.F,
	  pw_grids.F: generalized libtest of the pw_transfer routines
	  (several options, but not all, being tested in
	  LIBTEST/test_pw.inp)

2008-08-18 16:15  tlaino

	* [r7496] cp_ddapc.F, qs_ks_methods.F: Making ddapc fully
	  independent: it won't appear in the timings unless
	  DDAPC charges are requested (please, next time be careful when
	  doing
	  this kind of splitting reorganization!).

2008-08-18 13:53  vondele

	* [r7495] cp_ddapc.F, qs_ks_methods.F: add a comment (why ddapc
	  always appears in timings now)

2008-08-18 11:53  vondele

	* [r7494] call_collocate.f90, call_collocate_omp.f90,
	  call_integrate.f90, lib/collocate_fast.F, lib/collocate_fast_1.F,
	  lib/collocate_fast_2.F, lib/collocate_fast_3.F,
	  lib/collocate_fast_4.F, lib/collocate_fast_5.F,
	  lib/collocate_fast_6.F, lib/integrate_fast.F,
	  lib/integrate_fast_1.F, lib/integrate_fast_2.F,
	  lib/integrate_fast_3.F, lib/integrate_fast_4.F,
	  lib/integrate_fast_5.F, lib/integrate_fast_6.F: New
	  collocate/integrate core routines for a number of compilers,
	  controlled at compile time with -D__GRID_CORE=X (X=1..6).
	  Using specialized routines up to l=9.
	  Resets (a few hundred regtests).

2008-08-15 08:38  vondele

	* [r7493] cp_control_types.F, cp_control_utils.F, fft_tools.F,
	  input_cp2k_dft.F, pw_env_methods.F, pw_grid_types.F, pw_grids.F,
	  qmmm_pw_grid.F: bug fix fft routines for ray&blocked FFTs (Juerg)
	  add an input keyword to enable blocking with QS
	  changed pw_grid printout

2008-08-15 07:42  tlaino

	* [r7491] cp_ddapc_methods.F, ewalds.F, ewalds_multipole.F,
	  external_potential_types.F, fist_nonbond_force.F, mt_util.F,
	  qs_dftb_coulomb.F, xc_adiabatic_methods.F,
	  xc_xbecke88_long_range.F, xc_xbecke88_lr_adiabatic.F, xc_xwpbe.F:
	  use consistently rootpi and oorootpi instead of SQRT(pi) and
	  1/SQRT(pi). reset
	  regtests for numerics..

2008-08-14 18:24  tlaino

	* [r7490] input_cp2k_qmmm.F, qmmm_gpw_energy.F, qmmm_gpw_forces.F,
	  qmmm_init.F, qmmm_se_energy.F, qmmm_se_forces.F, qmmm_types.F,
	  qmmm_util.F: SPHERICAL CUTOFF for QMMM interactions both for SE
	  and GPW/GAPW. 1 more regtest.

2008-08-14 14:26  tlaino

	* [r7489] qs_energy_types.F: prettify

2008-08-14 11:34  krack

	* [r7488] qs_energy_types.F: ALLOCATABLE changed to POINTER
	  attribute in derived type. Otherwise the
	  AIX V11.1 compiler is crashing with an unspecific error message
	  in
	  force_env_types.F. Therefore I suggest not (yet) to use
	  ALLOCATABLES within
	  derived types to keep robustness.

2008-08-13 15:15  krack

	* [r7485] mathconstants.F, qs_rho0_types.F, qs_util.F: * constant
	  rootpi corrected
	  * mathconstants cleaned
	  * 152 regtests reset, but more resets might be needed
	  * numerical differences (mostly QS inputs) are 1.0E-5 or less
	  * The ten largest differences are
	  1.38002651e-05
	  1.35046137e-05
	  6.15851759e-06
	  2.07762843e-06
	  1.91037461e-06
	  1.86513782e-06
	  2.67201873e-07
	  1.56685460e-07
	  6.65610387e-08
	  6.09160603e-08

2008-08-13 13:20  tlaino

	* [r7484] input_cp2k_subsys.F: make symmetry OFF by default. must
	  be explicitely required to get symmetry info.

2008-08-13 10:00  krack

	* [r7482] convert_units.F, cp2k_units.F, cp_ddapc_forces.F,
	  cp_ddapc_methods.F, ewald_environment_types.F, ewalds.F,
	  ewalds_multipole.F, fist_nonbond_force.F, pair_potential.F,
	  pair_potential_util.F, pme.F, spme.F: * Goodbye eps0
	  * 16 regtests reset

2008-08-12 17:59  tlaino

	* [r7480] cp_ddapc.F, qs_ks_apply_restraints.F, qs_ks_methods.F:
	  moving DDAPC main control routine to its original location (more
	  logical) since
	  its doing more than just applying restraints/constraints.
	  cleaning wrong doxygen
	  statements.

2008-08-12 15:55  fschiff

	* [r7478] OBJECTDEFS, cp_control_types.F, cp_control_utils.F,
	  cp_ddapc.F, cp_ddapc_util.F, et_coupling.F, input_cp2k_dft.F,
	  qs_energy_types.F, qs_environment.F, qs_ks_apply_restraints.F,
	  qs_ks_methods.F, qs_outer_scf.F, qs_scf_post_gpw.F: made the
	  DDAPC_RESTRAINT repeatable, shifted TYPE_OF_DENSITY from
	  DENSITY_FITTING. Its now possible to use multiple restraints, but
	  still only one constraint

2008-08-12 13:52  krack

	* [r7477] cp2k_units.F: * eps0 set to 1/(4*pi) (stage 1 of getting
	  rid of eps0)
	  * 275 regtests reset

2008-08-12 08:52  tlaino

	* [r7476] colvar_methods.F: prettify

2008-08-12 07:39  fschiff

	* [r7475] colvar_methods.F, colvar_types.F, input_cp2k_colvar.F,
	  molecule_kind_types.F: changed distance difference colvar in a
	  linear combination of twodifferences
	  now additives are possible via the new coefficient (-1 for
	  difference as it was)

2008-08-10 11:17  tlaino

	* [r7473] distribution_optimize.F, ps_wavelet_types.F,
	  topology_gromos.F: REAL -> REAL(KIND=dp)

2008-08-09 20:48  krack

	* [r7471] cp2k_units.F, cp_units.F, force_env_methods.F,
	  input_cp2k_dft.F, input_cp2k_force_eval.F, mathlib.F, physcon.F,
	  ps_wavelet_types.F, qs_force.F: * 4 new regtest inputs for QS
	  stress tensor (GPW) added
	  * new print section for variable format stress_tensor output
	  which allows for trace check in the regtester
	  * physcon updated and cleaned and new variables applied in other
	  routines

2008-08-08 08:23  fschiff

	* [r7470] ps_wavelet_types.F: #assert in case of none cubic cells
	  for 0D periodicity

2008-08-07 12:59  krack

	* [r7469] xc.F: * stress tensor for LSD with GGA functionals
	  enabled
	  * regtests will follow

2008-07-29 12:26  tlaino

	* [r7468] csvr_system_utils.F: bug fix

2008-07-29 10:14  tlaino

	* [r7467] csvr_system_utils.F: restoring original version (fix a
	  bug introduced with last commit)

2008-07-28 11:43  tlaino

	* [r7465] csvr_system_utils.F: more robust check to fix (?) a
	  numerical problem..

2008-07-27 12:23  tlaino

	* [r7464] qs_loc_utils.F: FIX SSMP compilation

2008-07-24 12:23  vondele

	* [r7462] cp_control_utils.F, input_cp2k_dft.F: new defaults for
	  eps_ppnl and eps_ppl, now 'properly' consistent with eps_default.
	  Saves memory and speeds up core_hamiltonian. 329 regtests reset.

2008-07-24 04:17  vondele

	* [r7461] fist_intra_force.F, force_field_types.F,
	  force_fields_all.F, force_fields_input.F, input_constants.F,
	  input_cp2k_mm.F, mol_force.F: added a mixed_bend_stretch term

2008-07-23 18:03  tlaino

	* [r7460] cp2k_runs.F, input_keyword_types.F,
	  input_section_types.F: converting unformatted write into
	  formatted to avoid splitting into new lines
	  of html code with few compilers (intel) (report:Ilya).

2008-07-22 13:42  vondele

	* [r7459] qs_mo_types.F: bug fix where using the default error
	  leads to an abort due to a wrong file name being generated
	  (cell_opt, but also others)

2008-07-22 10:16  vondele

	* [r7458] basis_set_types.F, external_potential_types.F: use a
	  format to write basis and potential section (list directed can
	  yield comma separated values (pathscale), which causes the parser
	  to choke)

2008-07-22 08:09  vondele

	* [r7457] input_cp2k_dft.F, qs_ot_eigensolver.F, qs_scf_post_gpw.F:
	  greatly speed up the calculation of lumos (qs_ot_eigensolver uses
	  now an outer_scf approach)

2008-07-21 15:20  vondele

	* [r7456] cell_opt_utils.F: fix cell_opt with keep_shape for
	  orthorhombic cells so as to retain off-diagonal 0.0 exactly
	  (speedup QS)

2008-07-21 14:47  vondele

	* [r7455] fist_intra_force.F, force_field_types.F,
	  force_fields_all.F, force_fields_input.F, input_constants.F,
	  input_cp2k_mm.F, mol_force.F: forcefields: added cubic and morse
	  functional forms for bonds, and cubic for bends

2008-07-20 01:55  vweber

	* [r7454] input_cp2k_dft.F, qs_diis.F, qs_scf.F,
	  scf_control_types.F: posibility to choose the number of mixing
	  step during the scf (1reg).

2008-07-16 09:53  marcella

	* [r7453] qs_loc_methods.F, qs_loc_types.F, qs_loc_utils.F,
	  qs_localization_methods.F: pretty

2008-07-16 07:00  marcella

	* [r7447] input_cp2k_dft.F, kg_gpw_pw_env_methods.F,
	  qs_loc_control.F, qs_loc_methods.F, qs_loc_types.F,
	  qs_loc_utils.F, qs_localization_methods.F: localization of
	  molecular orbitals extended to non-orthorhombic cells: should
	  work with the Jacobi and the crazy angle method

2008-07-15 18:03  tlaino

	* [r7446] qs_environment.F, semi_empirical_int_ana.F,
	  semi_empirical_int_num.F: bug fix for shortrange + bug fix in the
	  definition of the taper. 2 resets.
	  shortrange SE : validated.

2008-07-15 11:14  tlaino

	* [r7445] OBJECTDEFS, cp_control_utils.F, input_cp2k_dft.F,
	  pw_env_methods.F, qs_scf.F, qs_scf_post.F, qs_scf_post_gpw.F,
	  qs_scf_post_se.F: splitting qs_scf_post and preparing the new
	  module for SE. very few functionality
	  have been checked/implemented.. will be implemented as they will
	  become needed.
	  at the moment MO_CUBES can be printed also for SE.. lots of work
	  still to do..

2008-07-14 12:54  vondele

	* [r7444] fft_tools.F: bug fix fft scratch routines using is_equal,
	  which triggered with QS an NPT.

2008-07-11 20:06  tlaino

	* [r7443] input_cp2k_dft.F, semi_empirical_int_utils.F,
	  semi_empirical_types.F: new taper function.. reset+1 new reg.

2008-07-11 15:35  vondele

	* [r7442] cell_types.F, dgs.F, gopt_f77_methods.F, integrator.F,
	  library_tests.F, qs_numerical_pressure.F: fix bug affecting
	  flexible cell stuff iff started from an orthorombic cell.
	  get_hinv: deleted
	  use cell_init to update a cell instead (which properly changes
	  the cell%orthorombic field)
	  reset 13 regtests

2008-07-07 09:53  krack

	* [r7441] cp_control_types.F, cp_control_utils.F,
	  cp_fm_basic_linalg.F, cp_fm_diag.F, dft_plus_u.F,
	  input_constants.F, input_cp2k_dft.F, qs_environment.F, qs_scf.F,
	  qs_scf_types.F: * Alternative DFT+U methods LOWDIN and MULLIKEN
	  added based on the respective
	  population analyses
	  * Default method is now MULLIKEN instead of MULLIKEN_CHARGES
	  * Forces for method LOWDIN not yet fully implemented
	  * 4 new regtests added

2008-07-04 13:31  tlaino

	* [r7440] ewalds_multipole.F, ewalds_multipole_debug.F,
	  ewalds_multipole_debug.h: bug fix for multipoles potential,
	  electrostatic field and e.f.g

2008-07-04 12:24  tlaino

	* [r7439] reftraj_util.F: bug fix reftraj msd parallel

2008-07-04 09:55  marcella

	* [r7438] kg_gpw_fm_mol_methods.F, kg_gpw_fm_mol_types.F,
	  md_energies.F, qs_mo_types.F, qs_scf_methods.F, reftraj_types.F,
	  reftraj_util.F, xas_tp_scf.F: small fixing in printing output

2008-07-04 07:32  vondele

	* [r7437] input_cp2k_dft.F, qs_scf_post.F: new keyword for STM
	  image generation

2008-07-03 08:45  vweber

	* [r7436] preconditioner.F: switch to inverse overlap if precond
	  not spd for direct method

2008-07-02 14:03  vondele

	* [r7435] topology_util.F: remove intent on pointers

2008-06-30 06:50  vondele

	* [r7434] bibliography.F, hfx_energy_potential.F, hfx_types.F,
	  input_cp2k_hfx.F: added HFX bibliography entry

2008-06-27 13:50  vweber

	* [r7433] preconditioner.F: missing initialization.

2008-06-27 11:47  tlaino

	* [r7432] input_cp2k_restarts.F: [CP2K:1136]: bug fix

2008-06-25 11:55  vweber

	* [r7431] input_cp2k_dft.F, preconditioner.F: posibility to use
	  different solvers with full_single_inverse and full_s_inverse
	  preconds. activate few regs.
	  fixed a bug with the s_inverse precond and reset a reg.

2008-06-24 14:31  vweber

	* [r7429] ep_methods.F, input_constants.F, input_cp2k_dft.F,
	  preconditioner.F, qs_ot.F, qs_ot_scf.F, qs_scf.F, xas_tp_scf.F:
	  added direct solver (Cholesky factorization-triangular solve) for
	  the preconditioner.
	  activated regs.

2008-06-22 09:41  tlaino

	* [r7425] ewalds_multipole.F, ewalds_multipole_debug.F,
	  ewalds_multipole_debug.h, fist_force.F: Bug fixes for potential,
	  electrostatic field and electrostatic field gradients (fully
	  debugged,
	  there is only a minor issue still to be solved on the energy).

2008-06-20 14:45  vweber

	* [r7423] input_constants.F, input_cp2k_dft.F, preconditioner.F,
	  qs_ot_scf.F, qs_scf.F: toward a sparse inner solver for
	  preconditioning.

2008-06-20 14:00  tlaino

	* [r7422] ewalds_multipole.F, ewalds_multipole_debug.F,
	  ewalds_multipole_debug.h, fist_force.F, multipole_types.F: minor
	  recoding for multipoles + bug fixes for fields

2008-06-16 23:31  tlaino

	* [r7421] topology.F, topology_util.F: [CP2K:1113]: bug fix for
	  topology reorder + 1 regtest (QMMM+LINK) (csilla, teo)

2008-06-11 15:53  tlaino

	* [r7420] ewalds_multipole.F, ewalds_multipole_debug.F,
	  ewalds_multipole_debug.h: bug fix for g=0 term for ch-qu. debug
	  code for field+field gradients. reset numerics (1E-13).

2008-06-10 16:26  tlaino

	* [r7419] fist_force.F: stop_program -> cp_unimplemented

2008-06-10 16:21  tlaino

	* [r7418] fist_force.F: refactoring and cleaning

2008-06-10 14:55  tlaino

	* [r7417] integrator.F: bug fix

2008-06-10 13:44  vondele

	* [r7416] qs_oce_types.F: clean up

2008-06-10 12:59  tlaino

	* [r7415] ewalds_multipole.F: Multipoles Ewald validated FORCES and
	  bug fix for multipolar tensors..

2008-06-10 09:11  tlaino

	* [r7414] integrator.F: allowing reftraj also with standard XYZ
	  (not necessarily with timings informations).
	  added 1 regtest.

2008-06-08 09:55  tlaino

	* [r7413] OBJECTDEFS, cp2k_debug.F, cp2k_runs.F, fist_debug.F,
	  fist_force_numer.F, force_env_methods.F, input_constants.F,
	  qs_debug.F, qs_numerical_pressure.F, qs_scf.F: common debug
	  routine for all methods (specific one for FIST in the attic in
	  case
	  someone may need it in the future) to make things easier and less
	  complicated.
	  Cleaning plenty of regtests in the FIST regtest directory.

2008-06-07 15:13  tlaino

	* [r7411] OBJECTDEFS, ewald_environment_types.F, ewalds.F,
	  ewalds_multipole.F, ewalds_multipole_debug.F,
	  ewalds_multipole_debug.h, fist_environment_types.F, fist_force.F,
	  multipole_types.F: EWALD multipole dbgd and validated. Next to
	  come forces and e.f.g. added
	  several regtests to cover all possibilities of multipoles
	  interaction

2008-06-07 14:34  vondele

	* [r7410] qs_collocate_density.F: Fix a bug with
	  calculate_wavefunction for certain distributed grids, plus small
	  cleanup

2008-06-05 13:39  jgh

	* [r7403] preconditioner.F: Preconditioners for S=1 (NDDO); remove
	  copy from SINGLE_INVERSE;
	  6 new regtests

2008-06-05 11:28  vweber

	* [r7402] qs_linres_atom_current.F, qs_linres_types.F: data
	  parallel for expansion coefficients.

2008-06-04 12:47  tlaino

	* [r7401] preconditioner.F: prettify

2008-06-04 12:07  jgh

	* [r7400] preconditioner.F, qs_scf.F: Starting to code for S=1
	  preconditioners

2008-06-03 19:33  vondele

	* [r7399] input_cp2k_dft.F, molecular_states.F, qs_scf_post.F:
	  clean-up of the molecular_states cubes (better file names, title,
	  and includes coordinates)

2008-06-03 18:46  vondele

	* [r7398] bibliography.F, input_cp2k_dft.F, molecular_states.F: add
	  citations for molecular_states

2008-06-03 17:51  vondele

	* [r7397] qs_loc_molecules.F, qs_scf_post.F: molecular states do
	  not require molecular_dipoles

2008-06-03 09:11  vweber

	* [r7396] qs_linres_atom_current.F, qs_linres_current.F,
	  qs_linres_current_utils.F: removed useless variables.

2008-06-02 15:17  fschiff

	* [r7395] et_coupling.F: print only absolut value of Hab

2008-06-02 14:51  vweber

	* [r7394] qs_linres_current.F, qs_linres_current_utils.F,
	  qs_linres_types.F: reorder matrix allocations and cleaning.

2008-05-31 07:26  vondele

	* [r7393] hfx_libint_wrapper.F: clarify error message

2008-05-30 10:52  vweber

	* [r7391] qs_linres_atom_current.F: fixed bug with small systems in
	  large box (null pointer). added reg.

2008-05-30 09:24  mguidon

	* [r7390] qs_environment_types.F, qs_force.F, qs_force_types.F,
	  qs_ks_methods.F, qs_neighbor_lists.F, wfn_fitting_methods.F,
	  wfn_fitting_types.F: Towards Wavefuntion-fitting, added Pulay
	  forces for GPW

2008-05-29 09:18  vweber

	* [r7389] qs_linres_nmr_shift.F: changed calculation of the aniso
	  part of the CS.

2008-05-28 14:59  vweber

	* [r7388] qs_linres_atom_current.F, qs_linres_types.F: cleanup.
	  added regs nmr with both gapw/gpw.

2008-05-28 14:27  fschiff

	* [r7387] et_coupling.F: bug fix for LDA calculations

2008-05-28 12:22  vweber

	* [r7386] qs_linres_atom_current.F, qs_linres_types.F: reduced mem
	  needs.

2008-05-26 19:15  tlaino

	* [r7385] force_field_types.F, force_fields_all.F,
	  force_fields_input.F, manybody_potential.F, pair_potential.F,
	  topology_util.F: bug fix EAM + MASS in KIND for FIST (bug report:
	  Carlo Pignedoli). Added regtest

2008-05-26 11:39  jgh

	* [r7382] k290.F: Generalize definition of alat to cases with
	  a1(1)=0

2008-05-25 16:36  jgh

	* [r7381] molsym.F: Bugfixes for Dnh symmetry and atoms

2008-05-24 15:11  jgh

	* [r7379] fist_environment.F, kg_environment.F, qs_environment.F:
	  Activate symmetry print section

2008-05-24 14:27  jgh

	* [r7376] input_cp2k_subsys.F: Input for SYMMETRY keyword

2008-05-24 08:23  tlaino

	* [r7375] k290.F, mathlib.F: prettify

2008-05-23 15:29  jgh

	* [r7374] OBJECTDEFS, cp_symmetry.F, k290.F, mathlib.F, molsym.F:
	  Molecular and Crystal symmetry routines; Only symmetry detection
	  is
	  activated, no effect on any calculations; regtests will be
	  updated soon.

2008-05-23 07:42  vondele

	* [r7373] basis_set_types.F: valgrind bug fix for basis set none

2008-05-23 06:31  vondele

	* [r7372] basis_set_types.F, cp_sm_fm_interactions.F,
	  input_cp2k_subsys.F, qs_neighbor_lists.F, qs_pdos.F,
	  sparse_matrix_types.F: allow for basis_set NONE in gpw
	  calculations

2008-05-21 14:40  vweber

	* [r7370] qs_linres_current_utils.F, qs_linres_types.F: removed
	  useless arrays

2008-05-20 09:09  vondele

	* [r7369] semi_empirical_integrals.F: code around a gfortran bug
	  (and avoiding copy-in of arrays)

2008-05-19 18:15  tlaino

	* [r7368] semi_empirical_int_ana.F, semi_empirical_int_debug.F: bug
	  fix analytical derivatives core-core interactions PM6. Covering
	  all
	  special cases of core-core interactions with regtests (thanks to
	  joost for
	  the bug report).

2008-05-19 17:06  tlaino

	* [r7367] semi_empirical_types.F: avoiding recursive I/O

2008-05-19 17:06  tlaino

	* [r7366] nddo_methods.F: cleanup

2008-05-19 07:19  jgh

	* [r7365] qs_scf.F: Avoid SCF cycles when MAX_SCF=0

2008-05-16 14:44  vweber

	* [r7364] qs_linres_atom_current.F, qs_linres_current.F,
	  qs_linres_current_utils.F, qs_linres_epr_ownutils.F,
	  qs_linres_module.F, qs_linres_nmr_shift.F, qs_linres_op.F,
	  qs_linres_types.F: reduced mem usage and cleaning.

2008-05-15 19:57  tlaino

	* [r7363] OBJECTDEFS, hfx_types.F, input_cp2k_dft.F,
	  input_cp2k_hfx.F, nddo_methods.F, qs_environment.F,
	  qs_environment_types.F, semi_empirical_integrals.F,
	  semi_empirical_store_int_types.F: SE integral in-core storage
	  with the possibility of compression. Default
	  now is storing integrals during the SCF cycle in memory (without
	  compression, which
	  is optional). Added few regtests.

2008-05-15 11:27  vweber

	* [r7362] qs_linres_current.F, qs_linres_current_utils.F,
	  qs_linres_epr_ownutils.F, qs_linres_module.F,
	  qs_linres_nmr_shift.F, qs_linres_nmr_utils.F, qs_linres_types.F:
	  reduced mem needs by 3.

2008-05-14 12:41  tlaino

	* [r7361] metadynamics.F: bug fix periodic colvar

2008-05-13 15:52  mguidon

	* [r7360] qmmm_se_energy.F, qs_energy.F, qs_overlap.F,
	  qs_semi_empirical_hamiltonian.F: Fix memory leak introduced by
	  previous commit

2008-05-13 14:47  tlaino

	* [r7359] semi_empirical_types.F: .. and avoid printing parameters
	  that are zero.

2008-05-13 14:41  tlaino

	* [r7358] semi_empirical_types.F: printing also the VDW core-core
	  parameters (if requested)

2008-05-13 14:41  tlaino

	* [r7357] cp_result_types.F: fix mistype

2008-05-13 11:39  tlaino

	* [r7356] cp_result_types.F: walkaround a NAG compiler bug

2008-05-13 11:14  vweber

	* [r7354] input_cp2k_dft.F, qs_linres_current_utils.F: added boxing
	  for orbital centers, and 2 regs.

2008-05-13 10:49  tlaino

	* [r7353] qs_collocate_density.F, qs_energy.F: prettify

2008-05-13 09:53  mguidon

	* [r7352] OBJECTDEFS, atomic_kind_types.F, basis_set_types.F,
	  cp_control_types.F, cp_control_utils.F, hfx_derivatives.F,
	  hfx_energy_potential.F, hfx_load_balance_methods.F,
	  hfx_screening_methods.F, hfx_types.F, input_constants.F,
	  input_cp2k_dft.F, input_cp2k_subsys.F, kg_environment_methods.F,
	  particle_types.F, qmmm_se_energy.F, qs_collocate_density.F,
	  qs_energy.F, qs_energy_types.F, qs_environment.F,
	  qs_environment_methods.F, qs_environment_types.F,
	  qs_integrate_potential.F, qs_interactions.F, qs_ks_methods.F,
	  qs_matrix_pools.F, qs_neighbor_lists.F, qs_overlap.F,
	  qs_rho_methods.F, qs_scf.F, qs_scf_post.F,
	  qs_semi_empirical_hamiltonian.F, task_list_methods.F,
	  wfn_fitting_methods.F, wfn_fitting_types.F: Towards
	  Wavefuntion-fitting, GPW energy/potential done, derivatives wrt
	  basis set origin and GAPW version still missing

2008-05-13 09:20  tlaino

	* [r7351] cp_fm_types.F: bug fix when matrix is allocated with size
	  0

2008-05-12 19:24  tlaino

	* [r7350] semi_empirical_int_ana.F, semi_empirical_int_num.F,
	  semi_empirical_int_utils.F: bug fix for Klopman-Ohno core term
	  and added more regtests. PM6 fully validated on
	  a set of 2021 molecules (see [CP2K:1030] on
	  http://groups.google.com/group/cp2k)

2008-05-12 11:06  tlaino

	* [r7349] semi_empirical_int_ana.F, semi_empirical_int_num.F,
	  semi_empirical_par_utils.F: bug fix for the Klopman-Ohno CORE
	  term + unification. reset for numerics.

2008-05-11 10:14  tlaino

	* [r7346] qs_ot.F, qs_ot_minimizer.F: handling 0 electrons with OT

2008-05-11 09:31  tlaino

	* [r7345] semi_empirical_par_utils.F: more on d

2008-05-10 15:57  tlaino

	* [r7344] semi_empirical_par_utils.F: clean

2008-05-10 15:56  tlaino

	* [r7343] semi_empirical_int_utils.F, semi_empirical_par_utils.F,
	  semi_empirical_parameters.F, semi_empirical_types.F: Enabling
	  d-orbitals for more elements (and checking at the
	  parameterization
	  level if the element owns d-orbitals or not). Added the
	  possibility to skip
	  the taper function if RC_RANGE if <= 0.

2008-05-10 12:35  tlaino

	* [r7342] input_cp2k_dft.F: more units

2008-05-09 11:19  tlaino

	* [r7340] semi_empirical_par_utils.F: reorganization of the amn
	  coefficients: starting for periodic SE

2008-05-08 16:14  tlaino

	* [r7339] semi_empirical_int_ana.F, semi_empirical_int_debug.F,
	  semi_empirical_int_debug.h: speedup

2008-05-08 10:21  tlaino

	* [r7338] nddo_methods.F, qmmm_se_forces.F,
	  semi_empirical_int_ana.F, semi_empirical_int_debug.F,
	  semi_empirical_int_num.F, semi_empirical_int_utils.F,
	  semi_empirical_types.F: optimizing SE derivatives

2008-05-06 05:13  tlaino

	* [r7337] input_cp2k_constraints.F: fix doc

2008-05-05 20:56  vweber

	* [r7336] qs_linres_current_utils.F, qs_linres_module.F,
	  qs_linres_nmr_shift.F, qs_linres_types.F: fixed a problem with
	  the orbital centers and qmmm, added 3 regs.

2008-05-05 17:07  tlaino

	* [r7335] fft_tools.F, message_passing.F: patching few problems for
	  the fftsgl build (Ben Levine)

2008-05-05 16:59  tlaino

	* [r7334] semi_empirical_int_ana.F: cosmetics

2008-05-01 19:25  tlaino

	* [r7332] qs_initial_guess.F: bug fix MOPAC_GUESS for UHF
	  calculations. Added 1 regtest

2008-05-01 18:52  tlaino

	* [r7331] semi_empirical_int_ana.F, semi_empirical_int_debug.F,
	  semi_empirical_int_num.F, semi_empirical_int_utils.F: Analytical
	  derivatives for d-orbitals! added few more regtests together with
	  a "real" chemistry example.

2008-05-01 18:46  tlaino

	* [r7330] qs_initial_guess.F: OT with MOPAC_GUESS

2008-05-01 16:09  tlaino

	* [r7328] semi_empirical_int_ana.F, semi_empirical_int_arrays.F,
	  semi_empirical_int_num.F, semi_empirical_int_utils.F: new driver
	  for sp (SE) analytical integrals derivatives (1 reset: numerics)

2008-05-01 14:30  tlaino

	* [r7327] semi_empirical_int_ana.F, semi_empirical_int_arrays.F,
	  semi_empirical_int_debug.F, semi_empirical_int_utils.F: new
	  integral framework invertion routine (handling also d-orbitals).
	  cleaning.

2008-05-01 07:15  tlaino

	* [r7326] semi_empirical_par_utils.F: bug fix for single precision.
	  few more checks to intercept arithmetic exceptions. cosmetics.

2008-04-30 15:29  tlaino

	* [r7325] nddo_methods.F, semi_empirical_par_utils.F: bug fix for
	  the 1center 2electron SE fock matrix. Bug fix for f0sd and g2sd
	  parameters. PM6 validated (on HCl, BrCl and TiO) and working!
	  Added 3 more
	  regtests. The bug fix restores also the rotational invariant
	  property.

2008-04-30 07:38  tlaino

	* [r7324] metadynamics.F: prettify

2008-04-29 22:48  tlaino

	* [r7323] metadynamics.F: bug fix for periodic colvar (Rachel and
	  Gerard). Reset 2 regtests.

2008-04-28 19:36  tlaino

	* [r7320] qs_initial_guess.F: bug fix for mopac guess

2008-04-28 14:52  tlaino

	* [r7319] input_constants.F, input_cp2k_dft.F, qs_initial_guess.F:
	  MOPAC_GUESS for initial guess

2008-04-28 10:51  tlaino

	* [r7318] reftraj_util.F: prettify.. and there was no bug to fix..

2008-04-28 10:40  marcella

	* [r7317] reftraj_util.F: bug fix

2008-04-28 09:10  marcella

	* [r7316] integrator.F, md.F, md_energies.F: prettify

2008-04-28 08:50  marcella

	* [r7314] constraint.F, input_cp2k_motion.F, integrator.F,
	  integrator_utils.F, md.F, md_energies.F, md_run.F: added the
	  possibility to run MD with a variable timestep, in order
	  to avoid "too large" atomic displacements between two consecutive
	  force evaluations

2008-04-28 07:50  vondele

	* [r7313] termination.F: add a timing to monitor excessive io

2008-04-27 09:04  tlaino

	* [r7312] cp_parser_methods.F, free_energy_methods.F, integrator.F,
	  md_run.F, md_util.F, reftraj_types.F, reftraj_util.F: rewriting
	  last commit removing the useless skip_this, because:
	  (1) READ statements cut&pasted from the parser routine without
	  any kind of check
	  on the IOSTAT variables are extremely dangerous (do not provide
	  any sort of
	  feedback to users in case of end of file or errors in reading)..
	  Let's use
	  instead specific parser routines together with the bcast.. (these
	  routines
	  will provide at least error messages to the USER)
	  (2) The main MD loop MUST be kept lean and simple in the logic
	  (all the part
	  of the reftraj frame skipping can be directly moved with a much
	  more simple logic
	  into the reftraj integrator).. this makes the code easier to read
	  (3) output routines and free energies routines have been created
	  in such
	  a way that they shouldn't care about the type of ensemble..
	  and they must stay in this way.. if you think to introduce an
	  ensemble
	  variable in that part of the code very probably the modification
	  can be done
	  in a better, different way..
	  regtests OK.

2008-04-27 07:41  tlaino

	* [r7311] reftraj_util.F: bug fix

2008-04-25 13:42  tlaino

	* [r7310] qs_scf.F: restoring lost (?!) code..

2008-04-25 08:54  tlaino

	* [r7309] integrator.F: cleaning

2008-04-25 08:21  marcella

	* [r7306] free_energy_methods.F, gopt_f_methods.F,
	  input_cp2k_motion.F, integrator.F, md_energies.F, md_run.F,
	  md_util.F, motion_utils.F, reftraj_types.F, reftraj_util.F: input
	  for reftraj: using the standard parser for reading trajectories
	  of large systems
	  becomes very slow in parallel jobs, due to broadcasting of each
	  line. It is better to read
	  the entire snapshot and broadcast only once per snapshot.
	  bug fix in printing "time" in the xyz-trajectory file

2008-04-24 17:23  tlaino

	* [r7305] semi_empirical_int_num.F, semi_empirical_int_utils.F:
	  using symmetry also for the radial part of d-orbitals (no need to
	  have duplicated code)

2008-04-24 16:39  tlaino

	* [r7304] input_constants.F, semi_empirical_int_arrays.F,
	  semi_empirical_int_num.F, semi_empirical_int_utils.F: Deleting
	  old code for generating SE integrals for sp-basis and added a
	  totally new
	  driver for this task (more compact and easy to understand):
	  finally some order also
	  in this part of the code.. next to come convert as well the
	  analytical gradients and
	  add analytical gradients for d-orbitals..

2008-04-24 14:14  vweber

	* [r7303] qs_linres_epr_bind0.F: chi tensor was merged with nmr.
	  dont need this guy anyore.

2008-04-24 13:51  vweber

	* [r7302] OBJECTDEFS, cp2k_runs.F, qs_linres_atom_current.F,
	  qs_linres_current.F, qs_linres_current_utils.F,
	  qs_linres_epr_bind0.F, qs_linres_epr_ownutils.F,
	  qs_linres_epr_utils.F, qs_linres_module.F, qs_linres_nmr_shift.F,
	  qs_linres_nmr_utils.F, qs_linres_types.F, task_list_methods.F:
	  fix previously introduiced bugs, distributed grid and merge chi
	  tensor from epr/nmr.

2008-04-23 18:14  tlaino

	* [r7300] cp_subsys_methods.F, topology.F, topology_util.F: bug fix
	  in assigning ELEMENT to KIND (Chris)

2008-04-23 13:42  tlaino

	* [r7299] input_cp2k_free_energy.F, metadynamics.F: bug fix for
	  periodic colvar in extended metadynamics. Added units to LAMBDA.

2008-04-22 10:00  tlaino

	* [r7297] semi_empirical_int_ana.F: bug fix

2008-04-22 09:43  tlaino

	* [r7296] semi_empirical_int_num.F: bug fix

2008-04-21 19:10  tlaino

	* [r7295] force_fields_util.F, input_cp2k_force_eval.F,
	  input_cp2k_mm.F: adding units to values of parameters for generic
	  functions (in case the values
	  of the parameters have different units you can split them in
	  different lines i.e.
	  making values and parameters repeatable).

2008-04-21 14:56  tlaino

	* [r7294] external_potential_methods.F, force_env_methods.F,
	  force_fields_input.F, force_fields_util.F,
	  input_cp2k_force_eval.F, mixed_main.F: grouping common pieces of
	  code (cleaning)

2008-04-21 14:56  tlaino

	* [r7293] pair_potential_types.F: fix memory leak

2008-04-21 12:47  tlaino

	* [r7292] sto_ng.F: another mistype fix (Juerg)

2008-04-21 12:10  tlaino

	* [r7291] cp2k_runs.F: update info

2008-04-21 12:04  vweber

	* [r7290] cp2k_runs.F, qs_linres_module.F: prepare for qmmm

2008-04-21 05:32  tlaino

	* [r7289] input_cp2k_subsys.F, semi_empirical_types.F: cleaning and
	  completing the printing of SE parameters (original and derived)

2008-04-21 05:32  tlaino

	* [r7288] header.F: new version for SE code

2008-04-20 20:43  tlaino

	* [r7287] nddo_methods.F: YEAHHHHHHHHHHHHH!!!!!! d-orbitals for SE
	  working!! ;).. added 2 regtests (expect few more
	  bug fixes/improvements in the near future)..

2008-04-20 19:31  tlaino

	* [r7286] nddo_methods.F, semi_empirical_int_ana.F,
	  semi_empirical_int_arrays.F, semi_empirical_int_debug.F,
	  semi_empirical_int_num.F, semi_empirical_int_utils.F: this was a
	  VERY nasty one (was giving so far (for s and p orbitals ) the
	  right numbers but for a mutual
	  EXACT compensation of errors). The phase of the angular
	  interaction should be
	  the correct one now.. resetting for numerics few regtests
	  (10^-14-10^-11).

2008-04-20 15:32  tlaino

	* [r7285] atomic_kind_types.F, input_cp2k_dft.F,
	  qs_semi_empirical_hamiltonian.F, semi_empirical_int_ana.F,
	  semi_empirical_int_arrays.F, semi_empirical_int_num.F,
	  semi_empirical_int_utils.F, semi_empirical_par_utils.F,
	  semi_empirical_parameters.F, semi_empirical_utils.F, sto_ng.F:
	  first bunch of bug fixes for d-orbitals. Bug fix for coefficient
	  sto-6g.
	  Added the possibility to read the factor N (STO-NG) from input.
	  several
	  reset fue to numerics.

2008-04-20 12:44  tlaino

	* [r7284] hfx_types.F, qs_linres_current_utils.F: bug fixes
	  (uninitialized variables and string length issue) (valgrind)

2008-04-18 15:38  tlaino

	* [r7283] qs_linres_epr_bind0.F, qs_linres_nmr_shift.F: prettify

2008-04-18 14:58  vweber

	* [r7282] qs_linres_current_utils.F, qs_linres_epr_bind0.F,
	  qs_linres_nmr_shift.F: updated the epr module for the new
	  -centers-. activated some regs.

2008-04-18 12:17  vweber

	* [r7280] input_constants.F, input_cp2k_dft.F, qs_linres_current.F,
	  qs_linres_current_utils.F, qs_linres_methods.F,
	  qs_linres_nmr_shift.F, qs_linres_nmr_utils.F, qs_linres_op.F,
	  qs_linres_types.F: new possible -centers- for the orbital
	  dependent response. reset few regs.

2008-04-18 10:10  tlaino

	* [r7279] fft_tools.F, lib/fftcu_lib.F, nddo_methods.F, pw_grids.F,
	  qmmm_se_forces.F: prettify

2008-04-18 08:19  jgh

	* [r7277] fft_tools.F, lib/fast.F, message_passing.F, pw_grids.F:
	  Improved scalability for FFT (not yet fully accessible)

2008-04-17 14:28  tlaino

	* [r7276] nddo_methods.F: cleaning

2008-04-17 14:11  mguidon

	* [r7275] hfx_derivatives.F, hfx_energy_potential.F,
	  hfx_libint_interface.F, hfx_load_balance_methods.F,
	  input_constants.F, input_cp2k_hfx.F, qs_environment.F,
	  qs_ks_methods.F, xc_adiabatic_methods.F: Some more cleaning

2008-04-17 10:11  tlaino

	* [r7274] nddo_methods.F, qmmm_se_energy.F, qmmm_se_forces.F,
	  semi_empirical_int_arrays.F, semi_empirical_utils.F: NEW SE fock
	  matrices construction drivers (major rewriting). Massive cleaning
	  and restructures for d-orbitals. Several regtests resetted.

2008-04-17 09:38  tlaino

	* [r7273] qmmm_util.F, semi_empirical_par_utils.F: d0 -> _dp

2008-04-17 06:30  tlaino

	* [r7272] hfx_communication.F, hfx_energy_potential.F: prettify

2008-04-16 16:03  mguidon

	* [r7271] hfx_communication.F, hfx_compression_methods.F,
	  hfx_derivatives.F, hfx_distribution_mc.F, hfx_energy_potential.F,
	  hfx_libint_interface.F, hfx_load_balance_methods.F,
	  hfx_screening_methods.F, hfx_types.F, input_cp2k_dft.F,
	  input_cp2k_hfx.F, qs_environment.F, qs_environment_types.F,
	  qs_ks_methods.F: Cosmetix

2008-04-16 15:04  mguidon

	* [r7270] OBJECTDEFS, four_center_integrals.F, hfx_communication.F,
	  hfx_compression_core_methods.F, hfx_compression_methods.F,
	  hfx_derivatives.F, hfx_distribution_mc.F, hfx_energy_potential.F,
	  hfx_helpers.F, hfx_libint_interface.F, hfx_libint_wrapper.F,
	  hfx_load_balance_methods.F, hfx_screening_methods.F, hfx_types.F,
	  libint_interface.F, libint_wrapper.F, qs_environment.F,
	  qs_environment_types.F, qs_ks_methods.F, x_hf.F,
	  x_hf_compression_methods.F, x_hf_distribution_mc.F: Full source
	  cleaning. Splitting the 300K beast into several smaller pieces

2008-04-15 17:48  cjmundy

	* [r7265] scp_dispersion.F: Bug fix for parallel. Thanks Teo!
	  (a left over debug statement can blend in and look innocent,
	  but cause a day of intense stress.)

2008-04-14 06:47  tlaino

	* [r7263] nddo_methods.F, semi_empirical_int_arrays.F,
	  semi_empirical_par_utils.F, semi_empirical_types.F,
	  semi_empirical_utils.F: new 1-center fock driver for
	  semi-emprical code

2008-04-13 03:07  vweber

	* [r7261] qs_linres_epr_atom_current.F, qs_linres_epr_current.F,
	  qs_linres_epr_op.F, qs_linres_nmr_atom_current.F,
	  qs_linres_nmr_current.F, qs_linres_nmr_op.F: rm useless files
	  from previous merging.

2008-04-11 22:25  tlaino

	* [r7260] ai_coulomb.F, scp_dispersion.F: prettify and cleaning

2008-04-11 21:06  cjmundy

	* [r7258] ai_coulomb.F, input_cp2k_dft.F, qs_neighbor_lists.F,
	  scp_dispersion.F: Getting out the Raid and killing roaches:
	  coulomb2_new is now not screened. Some cleaning.
	  Added print key to print SAB_SCP neighbor lists for dispersion.
	  The "cutoff" for the
	  neigborlist is now gives converged results for 64 waters. Reset
	  regtests

2008-04-11 19:31  tlaino

	* [r7257] x_hf.F: bug fix (NAG compiler)

2008-04-11 15:55  tlaino

	* [r7255] input_cp2k_dft.F: cleaning

2008-04-11 15:49  tlaino

	* [r7254] qs_linres_epr_ownutils.F: prettify

2008-04-11 15:36  vweber

	* [r7253] OBJECTDEFS, input_constants.F, input_cp2k_dft.F,
	  qs_linres_atom_current.F, qs_linres_current.F,
	  qs_linres_current_utils.F, qs_linres_epr_atom_current.F,
	  qs_linres_epr_bind0.F, qs_linres_epr_current.F,
	  qs_linres_epr_op.F, qs_linres_epr_ownutils.F,
	  qs_linres_epr_utils.F, qs_linres_module.F,
	  qs_linres_nmr_atom_current.F, qs_linres_nmr_current.F,
	  qs_linres_nmr_epr_common_utils.F, qs_linres_nmr_op.F,
	  qs_linres_nmr_shift.F, qs_linres_nmr_utils.F, qs_linres_op.F,
	  qs_linres_types.F: some cleaning. merged epr/nmr common routines.

2008-04-11 12:38  marcella

	* [r7252] md_energies.F, shell_potential_types.F: bug fix

2008-04-11 11:21  mguidon

	* [r7251] four_center_integrals.F, gamma.F, input_cp2k_hfx.F,
	  qs_environment.F, x_hf.F: HFX module extension: Added possibility
	  to write compressed ERI's to disk

2008-04-11 08:02  tlaino

	* [r7250] semi_empirical_int_debug.F: tiny fix

2008-04-11 07:22  tlaino

	* [r7249] scp_dispersion.F: prettify

2008-04-10 22:56  cjmundy

	* [r7247] scp_dispersion.F: Bug fix. Reset regtests.

2008-04-10 20:52  tlaino

	* [r7246] semi_empirical_int_ana.F, semi_empirical_int_arrays.F,
	  semi_empirical_int_debug.F, semi_empirical_int_num.F,
	  semi_empirical_int_utils.F: d-orbitals SE: few more structures
	  needed and some recoding (cosmetics).

2008-04-10 09:40  tlaino

	* [r7244] nddo_methods.F, qmmm_se_energy.F, qmmm_se_forces.F,
	  qs_energy.F, qs_force.F, semi_empirical_int_ana.F,
	  semi_empirical_int_debug.F, semi_empirical_int_debug.h,
	  semi_empirical_int_num.F, semi_empirical_integrals.F: Taking out
	  of the SCF the core-core energy/forces interactions for SE. reset
	  few regtests.

2008-04-10 05:59  tlaino

	* [r7243] semi_empirical_int_ana.F, semi_empirical_int_debug.F,
	  semi_empirical_int_num.F, semi_empirical_int_utils.F,
	  semi_empirical_types.F: changing a variable name to bypass a PGI
	  compiler bug!

2008-04-09 17:47  tlaino

	* [r7240] qmmm_se_energy.F, qmmm_se_forces.F,
	  semi_empirical_int_ana.F, semi_empirical_int_debug.F,
	  semi_empirical_int_debug.h, semi_empirical_int_num.F,
	  semi_empirical_integrals.F: uniforming numerical VS analytical
	  module for computing integral derivatives.
	  Added 1 regtest.

2008-04-09 13:34  tlaino

	* [r7238] OBJECTDEFS, atomic_kind_types.F, cp_control_utils.F,
	  nddo_methods.F, qmmm_se_energy.F, qmmm_se_forces.F,
	  semi_empirical_int_ana.F, semi_empirical_int_arrays.F,
	  semi_empirical_int_debug.F, semi_empirical_int_debug.h,
	  semi_empirical_int_num.F, semi_empirical_int_utils.F,
	  semi_empirical_integrals.F, semi_empirical_types.F: new integral
	  module: generalization to spd basis set. Reset few SE regtests.
	  Expect few more relevant changes for SE integrals.

2008-04-09 12:24  tlaino

	* [r7237] qs_linres_epr_nablavks.F, qs_linres_epr_utils.F: prettify

2008-04-08 16:56  tlaino

	* [r7236] fft_tools.F: mistyping (?)

2008-04-08 11:48  vweber

	* [r7234] qs_linres_epr_nablavks.F, qs_linres_epr_ownutils.F,
	  qs_linres_epr_utils.F: Reinout: epr update, added a reg and reset
	  the other.

2008-04-08 09:03  vondele

	* [r7233] library_tests.F: adjust name to avoid clash with mpif.h

2008-04-06 07:32  vondele

	* [r7232] bibliography.F, input_cp2k_dft.F, qs_ot_scf.F: added IRAC
	  reference

2008-04-04 19:17  tlaino

	* [r7231] OBJECTDEFS, nddo_methods.F, semi_empirical_int_ana.F,
	  semi_empirical_int_num.F, semi_empirical_integrals.F: creating
	  wrappers for numerical/analytical integral modules.

2008-04-04 16:56  tlaino

	* [r7230] nddo_methods.F, qmmm_se_energy.F, qmmm_se_forces.F,
	  qs_environment.F, qs_environment_types.F,
	  semi_empirical_int_ana.F, semi_empirical_int_utils.F,
	  semi_empirical_integrals.F, semi_empirical_types.F: getting rid
	  of the taper function as module variables (transforming into a
	  derived type)

2008-04-04 14:31  tlaino

	* [r7228] cp_control_types.F, cp_control_utils.F, input_cp2k_dft.F,
	  nddo_methods.F, qs_core_hamiltonian.F, qs_force.F,
	  qs_neighbor_lists.F: allocate structures in dft_control, only
	  when strictly required. making SE, DFTB, XAS, TDDFPT
	  sections required (better don't have sections accessible to avoid
	  unconsistencies with restarts).
	  Cosmetics.

2008-04-04 09:35  tlaino

	* [r7227] qs_linres_nmr_atom_current.F, qs_linres_nmr_current.F,
	  qs_linres_nmr_epr_common_utils.F, qs_linres_nmr_shift.F: prettify

2008-04-04 08:53  vweber

	* [r7226] OBJECTDEFS, qs_linres_nmr_atom_current.F,
	  qs_linres_nmr_current.F, qs_linres_nmr_epr_common_utils.F,
	  qs_linres_nmr_shift.F: fix few bugs, starting merging epr/nmr
	  common routines. reset nmr regs.

2008-04-03 15:00  tlaino

	* [r7225] atomic_kind_types.F, qmmm_se_energy.F, qmmm_se_forces.F,
	  semi_empirical_int_ana.F, semi_empirical_integrals.F,
	  semi_empirical_par_utils.F, semi_empirical_parameters.F,
	  semi_empirical_types.F, semi_empirical_utils.F: one step more
	  towards working d-orbitals: calpar_d is fully checked and
	  validated.
	  Using Klopman-Ohno parameters for integral modules. error
	  propagated deeper in more
	  routines.

2008-04-02 05:32  vondele

	* [r7224] bibliography.F: correct DOIs

2008-04-01 18:47  tlaino

	* [r7223] bibliography.F, cp_control_utils.F, input_cp2k_dft.F,
	  qs_main.F, semi_empirical_int_arrays.F,
	  semi_empirical_parameters.F, semi_empirical_utils.F: keeping only
	  unique parameters between MNDO and MNDOd. Adding references for
	  all SE methods. Fixing references printout for all methods using
	  the QS section.
	  Additional reference for gapw. MNDOd : validated for element not
	  containing d-orbitals (added more elements for plain MNDO and
	  MNDODd). 1 more
	  regtest.

2008-04-01 16:06  tlaino

	* [r7222] fft_tools.F: prettify

2008-04-01 09:35  vondele

	* [r7221] fft_tools.F, message_passing.F: more INTENT(INOUT)'s

2008-04-01 09:01  vondele

	* [r7220] fft_tools.F: fix intent

2008-03-31 20:35  vondele

	* [r7219] environment.F, fft_tools.F, lib/fast.F, library_tests.F,
	  realspace_task_selection.F: improved ray distributed FFT (Juerg)

2008-03-31 19:47  tlaino

	* [r7218] atomic_kind_types.F, cp_control_utils.F,
	  input_constants.F, input_cp2k_dft.F, nddo_methods.F,
	  qmmm_se_energy.F, qmmm_se_forces.F, qs_environment.F,
	  qs_semi_empirical_hamiltonian.F, semi_empirical_par_utils.F,
	  semi_empirical_parameters.F, semi_empirical_types.F,
	  semi_empirical_utils.F: more stuff on d-orbitals (not yet
	  working) for semi-empirical + MNDO-d parameters.
	  Reset 1 regtest due to a missing "dp" in the PDDG parameters.

2008-03-31 19:43  vondele

	* [r7217] realspace_task_selection.F: use int_8 to get the correct
	  order for the sort

2008-03-31 14:00  tlaino

	* [r7216] physcon.F: prettify

2008-03-31 10:54  mguidon

	* [r7215] x_hf_distribution_mc.F: bug fix

2008-03-31 04:45  tlaino

	* [r7214] physcon.F: CODATA 2006. reset most of regtests. CODATA
	  1998 still available through a pre-processing flag.

2008-03-30 09:12  fawzi

	* [r7212] qs_collocate_density.F, qs_integrate_potential.F,
	  realspace_grid_types.F, task_list_methods.F: * matt fix for
	  distribued non-ortho routines
	  * activating new non ortho routines

2008-03-29 17:14  tlaino

	* [r7211] four_center_integrals.F: bug fix: fix not associated
	  pointer

2008-03-29 10:12  fawzi

	* [r7209] qs_collocate_density.F, qs_integrate_potential.F: handle
	  oversized rsgrids (by collocating just on a subpiece)

2008-03-28 22:03  tlaino

	* [r7208] qs_collocate_density.F, qs_integrate_potential.F: ..
	  still breaking the regtest.. reverting to stable version..

2008-03-28 17:29  fawzi

	* [r7207] qs_collocate_density.F, qs_integrate_potential.F: *
	  switching to faster non ortho routines (for real :)
	  * fixing bug in new routines in qs_collocate_density introduced
	  in 1.178

2008-03-28 16:49  tlaino

	* [r7206] four_center_integrals.F, qs_environment_types.F: prettify

2008-03-28 16:16  mguidon

	* [r7205] gamma.F: Added OMP critical section

2008-03-28 16:10  mguidon

	* [r7203] four_center_integrals.F, gamma.F, libint_wrapper.F,
	  machine.F, qs_environment_types.F, x_hf.F,
	  x_hf_distribution_mc.F, xc_adiabatic_methods.F: Enabled hybrid
	  OpenMP/MPI version for exact exchange. Works with gfortran and
	  XLF

2008-03-28 15:10  tlaino

	* [r7202] qs_collocate_density.F, qs_integrate_potential.F:
	  reverting to previous file version: the last change was breaking
	  the regtest.

2008-03-28 14:19  fawzi

	* [r7201] kinds.F, util.F: introducing int_4 for more future
	  proofing.

2008-03-28 14:18  fawzi

	* [r7200] qs_collocate_density.F, qs_integrate_potential.F: switch
	  to new routine for non ortho case.

2008-03-28 08:23  tlaino

	* [r7199] md.F: bug fix

2008-03-27 17:42  tlaino

	* [r7198] semi_empirical_par_utils.F, semi_empirical_utils.F:
	  making a uniform behavior between all SE methods.

2008-03-27 15:05  tlaino

	* [r7197] OBJECTDEFS, atomic_kind_types.F, basis_set_types.F,
	  nddo_methods.F, qmmm_se_energy.F, qmmm_se_forces.F,
	  qs_semi_empirical_hamiltonian.F, semi_empirical_int_ana.F,
	  semi_empirical_int_arrays.F, semi_empirical_int_utils.F,
	  semi_empirical_integrals.F, semi_empirical_par_utils.F,
	  semi_empirical_parameters.F, semi_empirical_types.F,
	  semi_empirical_utils.F, xas_methods.F: Further
	  refactoring/cleaning duplications and preliminary structures for
	  d-orbitals in
	  semi-empirical.

2008-03-27 07:55  vondele

	* [r7196] library_tests.F: fix overflow in libtest

2008-03-26 22:47  tlaino

	* [r7194] cuda_memory.F: prettify

2008-03-26 13:09  vondele

	* [r7193] atoms_input.F, bfgs_optimizer.F, bsse.F, cell_opt.F,
	  cg_optimizer.F, cp_control_utils.F, cp_lbfgs_geo.F,
	  cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F, cp_subsys_methods.F, cuda_memory.F,
	  ewald_spline_util.F, fist_debug.F, fist_force_numer.F,
	  force_fields_all.F, geo_opt.F, gopt_f_methods.F,
	  input_cp2k_restarts.F, kg_energy.F, kg_environment.F,
	  kg_gpw_pw_env_methods.F, kg_gpw_pw_env_types.F, kg_scf.F,
	  kg_scf_post.F, md_run.F, md_util.F, neb_io.F, pw_spline_utils.F,
	  qmmm_gpw_energy.F, qmmm_main.F, qs_electric_field_gradient.F,
	  qs_environment.F, qs_environment_types.F,
	  qs_linres_epr_ownutils.F, qs_linres_nmr_current.F,
	  qs_linres_nmr_shift.F, topology.F: remove unused dummy input
	  sections

2008-03-25 22:35  ikuo

	* [r7192] qs_loc_methods.F: typo in keyword

2008-03-25 19:06  vondele

	* [r7191] bfgs_optimizer.F, cg_optimizer.F, dimer_methods.F,
	  neb_methods.F, neb_opt_utils.F, neb_utils.F,
	  vibrational_analysis.F: some more unused dummies

2008-03-25 18:33  vondele

	* [r7190] cg_optimizer.F, cp_ddapc_util.F, dimer_methods.F,
	  geo_opt.F, input_cp2k_restarts.F, kg_core.F, kg_scf.F,
	  manybody_potential.F, manybody_tersoff.F, mixed_environment.F,
	  ps_wavelet_types.F, pw_spline_utils.F, qmmm_se_forces.F,
	  qmmm_util.F, qs_dftb_matrices.F, reftraj_util.F,
	  replica_methods.F, scp_energy.F, xas_methods.F: some never
	  dereferenced stuff cleaned away

2008-03-25 17:50  tlaino

	* [r7189] thermostat_utils.F: handling exception: qm or mm region
	  defined but this is not a qmmm run..

2008-03-25 17:15  tlaino

	* [r7188] external_potential_methods.F, force_env_methods.F,
	  force_fields_input.F, free_energy_methods.F,
	  input_cp2k_force_eval.F, input_cp2k_free_energy.F,
	  input_cp2k_mm.F: genpot functions et similia now can be 250 chars
	  long.

2008-03-25 14:17  vondele

	* [r7187] cp2k_runs.F, csvr_system_init.F, eip_environment.F,
	  eip_main.F, fist_environment.F, fist_main.F, force_fields.F,
	  force_fields_input.F, geo_opt.F, kg_environment.F,
	  mixed_environment.F, mixed_main.F, qs_environment.F,
	  qs_linres_methods.F, qs_linres_module.F, qs_main.F,
	  qs_tddfpt_module.F, thermostat_methods.F, topology.F,
	  topology_input.F: removing unused globenv arguments

2008-03-25 13:43  vondele

	* [r7186] basis_set_types.F, cp_ddapc_methods.F, cp_ddapc_types.F,
	  cp_ddapc_util.F, csvr_system_init.F, dgs.F, ewald_pw_types.F,
	  external_potential_types.F, fist_force.F, fist_force_numer.F,
	  force_fields_input.F, gopt_param_types.F, input_cp2k_colvar.F,
	  library_tests.F, mt_util.F, neb_md_utils.F, neb_utils.F, pme.F,
	  pw_env_types.F, pw_grids.F, pw_poisson_types.F, qmmm_elpot.F,
	  qmmm_gaussian_init.F, qmmm_init.F, qmmm_main.F, qmmm_per_elpot.F,
	  qmmm_pw_grid.F, qmmm_se_energy.F, qmmm_topology_util.F,
	  qs_environment_types.F, qs_ks_qmmm_methods.F, qs_ks_qmmm_types.F,
	  qs_mo_types.F, qs_rho0_types.F, rmsd.F, scp_diis_utils.F, spme.F,
	  thermostat_methods.F, topology.F, xas_control.F: cleaning some of
	  the ~1000 unused dummy arguments.

2008-03-24 14:42  tlaino

	* [r7184] OBJECTDEFS, nddo_methods.F, qmmm_se_energy.F,
	  qmmm_se_forces.F, semi_empirical_int_ana.F,
	  semi_empirical_int_utils.F, semi_empirical_integrals.F:
	  propagating error into the integral functions and further
	  splitting of the
	  utility subroutines.

2008-03-23 22:51  tlaino

	* [r7183] semi_empirical_int_ana.F, semi_empirical_integrals.F: new
	  integral driver with few resets due to numerics (10^-12).

2008-03-22 22:50  tlaino

	* [r7182] realspace_grid_types.F: bug fix (Matt) for
	  non-orthorombic cells (see [CP2K:867] on the google group)

2008-03-21 20:15  tlaino

	* [r7181] cell_opt_types.F, cell_opt_utils.F, gopt_f77_methods.F,
	  gopt_f_methods.F, input_cp2k_motion.F: new keyword to tune the
	  convergence in cell optimization run: PRESSURE_TOLERANCE.
	  added 1 regtest. internal pressure printed also with the
	  information at each
	  optimization step.

2008-03-21 17:44  tlaino

	* [r7180] cp_lbfgs_optimizer_gopt.F: sync with template

2008-03-21 17:42  tlaino

	* [r7179] bfgs_optimizer.F, cg_optimizer.F, cp_lbfgs_geo.F,
	  cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F, gopt_f_methods.F, gopt_f_types.F: bug
	  fix: the otuput of the restart file in BFGS and L-BFGS were not
	  sync with
	  the present iteration step. Merged all output routine between all
	  methods and
	  made them more uniform. no further modifications to the
	  BFGS/L-BFGS/CG should be
	  required, modify instead the main output functions (this will
	  make the modification
	  available to all geometry optimizers). few regtests reset.

2008-03-21 11:09  tlaino

	* [r7178] qs_resp.F, realspace_grid_cube.F: clarifying error
	  message

2008-03-21 07:09  vondele

	* [r7176] colloc_int_body.f90, d3_poly.F, gauss_colloc.F,
	  input_cp2k_rsgrid.F, qs_collocate_density.F,
	  qs_integrate_potential.F, qs_rho0_ggrid.F,
	  realspace_grid_types.F, task_list_methods.F, xc_tpss.F: introduce
	  a halo reduction scheme with subpatch exception handling (Fawzi,
	  Matt, Joost). Resets about 400 regtests

2008-03-21 00:33  tlaino

	* [r7175] bfgs_optimizer.F, cg_optimizer.F, cp_lbfgs_geo.F,
	  geo_opt.F, gopt_f77_methods.F, gopt_f_types.F: bug fix for cell
	  optimization. cell optimization validated for QS/FIST methods.

2008-03-21 00:32  tlaino

	* [r7174] force_env_methods.F: if forces are not computed let's
	  give back a virial type zeroed. few minor fixes.

2008-03-20 14:14  tlaino

	* [r7173] ep_methods.F, input_cp2k_dft.F, input_cp2k_resp.F,
	  input_section_types.F, molecular_states.F,
	  qs_linres_epr_current.F, qs_linres_epr_nablavks.F,
	  qs_linres_nmr_current.F, qs_loc_methods.F, qs_resp.F,
	  qs_scf_post.F, realspace_grid_cube.F: merging STRIDE and
	  STRIDE_XYZ (no need to have two different keywords): STRIDE
	  can now accept 1 or 3 numbers to specify the stride for the
	  printing of the whole
	  set of cube files.

2008-03-20 13:37  krack

	* [r7172] xas_restart.F: bug fix (crash on IBM AIX due to an
	  attempt to close an unit which wasn't
	  opened previously)

2008-03-20 11:02  krack

	* [r7171] input_cp2k_dft.F, qs_scf_post.F, xray_diffraction.F: *
	  cube file output of the total (all-)electron density including
	  the
	  hard part for PAW atoms. Thus only GAPW runs are affected.
	  * doc updated (with caveats), one new keyword: TOTAL_DENSITY
	  * two new regtests added
	  * unit typo corrected in regtest H2O-xrd.inp

2008-03-20 08:15  marcella

	* [r7170] qs_pdos.F: modified pdos-file header

2008-03-19 19:46  tlaino

	* [r7169] input_cp2k_motion.F: more units for keywords

2008-03-19 19:32  tlaino

	* [r7168] cg_optimizer.F, cg_utils.F, gopt_f_methods.F: minor bug
	  fix in line search 2pnt (both geo and dimer). reset few regtests.

2008-03-19 17:35  ikuo

	* [r7167] mm_mapping_library.F: Add CN6B atom prm type for charmm

2008-03-19 16:38  jgh

	* [r7166] lib/fftcu_lib.F: Set correct return code if library is
	  not available

2008-03-19 00:29  tlaino

	* [r7165] cg_utils.F: 2pnt line search for geo_opt in CG. bug fix
	  in 2pnt line search for dimer.
	  Enabling the cell_opt based on MD. added 2 regtests and resetted
	  the ones testing
	  dimer.

2008-03-18 14:47  tlaino

	* [r7163] input_cp2k_dft.F: fix doc

2008-03-18 12:05  mguidon

	* [r7162] libint_interface.F: Bug fix severe memory-leak on AIX
	  platforms

2008-03-18 08:18  tlaino

	* [r7161] cp_units.F: new pressure units: atm, kbar, Pa, MPa, GPa.

2008-03-18 07:37  tlaino

	* [r7160] cp_control_types.F, cp_control_utils.F, ep_methods.F,
	  harris_functional.F, kg_environment.F, kg_force.F, kg_scf.F,
	  qs_environment.F, qs_force.F, qs_scf.F: force_eval initialization
	  should never depend on the run type. deleting
	  dft_control%forces, this is not how we decide if we want forces
	  or not..

2008-03-17 18:02  tlaino

	* [r7159] OBJECTDEFS, averages_types.F, bfgs_optimizer.F,
	  cell_opt.F, cell_opt_types.F, cell_opt_utils.F, cell_types.F,
	  cg_utils.F, cp2k_runs.F, cp_iter_types.F, cp_lbfgs_geo.F,
	  geo_opt.F, gopt_f77_methods.F, gopt_f_methods.F, gopt_f_types.F,
	  gopt_param_types.F, input_constants.F, input_cp2k_motion.F,
	  md_environment_types.F, virial_methods.F: Cell Optimization
	  algorithm (both at 0K and at finite temperature): the
	  finite temperature algorithm is still partially unimplemented
	  (requires an
	  update for the geometry optimizer utilities, to come in the next
	  days).
	  Added 2 regtests (Teo e Paolo).

2008-03-17 17:58  tlaino

	* [r7158] fist_neighbor_list_types.F: bug fix memory leak

2008-03-17 14:23  krack

	* [r7157] external_potential_types.F, input_cp2k_dft.F,
	  qs_scf_post.F, xray_diffraction.F: * X-ray routine unitized,
	  preparing for trial cube file output of the total
	  electronic density
	  * missing regtest for X-ray diffraction spectrum added
	  * citations updated
	  * bug fix in XRD printout

2008-03-17 13:32  tlaino

	* [r7156] thermostat_utils.F, topology_input.F: bug fixes

2008-03-17 12:37  tlaino

	* [r7155] vibrational_analysis.F: bug fix calculation of
	  intensities in parallel.

2008-03-17 06:28  tlaino

	* [r7154] motion_utils.F: cleaning

2008-03-15 17:04  tlaino

	* [r7151] OBJECTDEFS, averages_types.F, md_conserved_quantities.F,
	  md_ener_types.F, md_energies.F, md_environment_types.F, md_run.F,
	  md_util.F: Reorganization of the averages during an MD (creation
	  of an environment added
	  in md_env). Refactoring of the md_env module into md_env and
	  md_ener. Cleaning.

2008-03-15 15:47  vondele

	* [r7150] farming_methods.F: bug fix in deadlock detection

2008-03-15 15:39  vondele

	* [r7149] cp_sm_fm_interactions.F: deal with the case where some
	  CPUs have no matrix elements (e.g. minimal basis H atom on 8
	  CPUs)

2008-03-15 15:30  tlaino

	* [r7148] input_cp2k_dft.F, input_cp2k_motion.F, input_cp2k_qmmm.F,
	  input_cp2k_thermostats.F: clarify docs (Axel)

2008-03-14 16:41  tlaino

	* [r7147] bfgs_optimizer.F, cg_optimizer.F, gopt_f_types.F: deep
	  cleaning

2008-03-14 06:52  tlaino

	* [r7146] qs_collocate_density.F, qs_integrate_potential.F:
	  prettify

2008-03-14 01:42  fawzi

	* [r7145] colloc_int_body.f90, colloc_int_kloop.f90,
	  colloc_int_kloop1.f90, colloc_int_kloop2.f90,
	  colloc_int_kloop3.f90, colloc_int_kloop4.f90,
	  colloc_int_kloop5.f90, colloc_int_kloop6.f90,
	  colloc_int_kloop7.f90, colloc_int_kloop8.f90, d3_poly.F,
	  gauss_colloc.F, qs_collocate_density.F, qs_integrate_potential.F:
	  * faster subpatch colloc/int (more callgrind opts)
	  * preparing to replace non orthorombic routine

2008-03-13 22:00  tlaino

	* [r7144] input_cp2k.F, input_cp2k_check.F, input_cp2k_dft.F,
	  qs_initial_guess.F, qs_mo_types.F, qs_scf.F, scp_coeff_types.F,
	  scp_environment.F, scp_restarts.F, xas_restart.F: Reorganizing
	  the restart of the SCP. The restart information are now collected
	  in the
	  same file used for the WFN. This avoids possible bugs using
	  multiple force_eval and also
	  make the SCP restart much more coherent with the rest of the code
	  (SCP and WFN are essentially
	  two faces of the same thing). regtests ok.

2008-03-13 15:50  tlaino

	* [r7143] force_env_methods.F: cleaning unused stuff left around..

2008-03-13 15:27  marcella

	* [r7142] force_env_methods.F, input_cp2k_force_eval.F: control
	  output of force evn info

2008-03-13 14:04  tlaino

	* [r7140] cg_utils.F: improving the line search for dimer method
	  (if curvature is positive let's move of the
	  maximum allowed step to escape the convex region AFAP.

2008-03-12 21:53  tlaino

	* [r7137] qs_scf.F: format (Axel)

2008-03-12 19:06  tlaino

	* [r7136] semi_empirical_int_ana.F: bug fix SE analytical gradients
	  (thanks to Diederica for bug report). added 1 regtest.

2008-03-11 23:19  tlaino

	* [r7134] qs_scf.F: remove possibly redundant and non-documented
	  output (Axel)

2008-03-11 17:46  tlaino

	* [r7133] environment.F, md_run.F, termination.F: External
	  termination can be tuned with the PROJECT_NAME.EXIT or as usual
	  just
	  with EXIT (as well as inner loops like MD with EXIT_MD or
	  <PROJECT_NAME>.EXIT_MD..
	  this applied also to other generic kind of loops).
	  The possibility to tune the exit with the project_name is helpful
	  when running different projects in a same directory.

2008-03-11 17:42  tlaino

	* [r7132] kg_energy.F: using termination

2008-03-11 15:14  krack

	* [r7130] cp_sm_fm_interactions.F: recover correct routine names

2008-03-11 14:51  fawzi

	* [r7128] colloc_int_body.f90, colloc_int_kloop.f90,
	  colloc_int_kloop1.f90, colloc_int_kloop2.f90,
	  colloc_int_kloop3.f90, colloc_int_kloop4.f90,
	  colloc_int_kloop5.f90, colloc_int_kloop6.f90,
	  colloc_int_kloop7.f90, colloc_int_kloop8.f90, d3_poly.F: speedup
	  of subpatch colloc/integrate (callgrind optimizations)

2008-03-11 14:36  tlaino

	* [r7127] cg_optimizer.F, cg_utils.F, dimer_methods.F,
	  dimer_types.F, dimer_utils.F, gopt_param_types.F,
	  input_cp2k_motion.F: bug fixes for DIMER method (tested on
	  several systems as well as 2D potentials). Added 2 regtests.

2008-03-11 14:35  tlaino

	* [r7126] motion_utils.F, vibrational_analysis.F: splitting and
	  reorganization for next commit

2008-03-11 07:42  vondele

	* [r7125] qs_collocate_density.F, qs_integrate_potential.F,
	  qs_linres_epr_current.F, qs_linres_nmr_current.F,
	  realspace_task_selection.F, task_list_methods.F,
	  task_list_types.F: fix ncpu*natom**2 integer overflow, untested.
	  (Matt & Joost)

2008-03-10 15:59  vondele

	* [r7124] input_cp2k.F, library_tests.F: add a rs_pw_transfer test
	  section to the library tests

2008-03-10 13:02  vondele

	* [r7123] cg_test.F, input_cp2k.F, library_tests.F: cleanup
	  library_tests and regtest it

2008-03-07 13:13  marcella

	* [r7122] qs_pdos.F: comment

2008-03-07 13:10  marcella

	* [r7121] qs_pdos.F: prettify

2008-03-07 13:03  marcella

	* [r7120] input_cp2k_dft.F, qs_pdos.F, qs_scf_post.F,
	  xas_methods.F: pdos extended to unoccupied mos

2008-03-07 09:48  tlaino

	* [r7118] input_keyword_types.F, input_section_types.F: temporarily
	  reverting to the original color also for section link

2008-03-07 09:38  tlaino

	* [r7117] topology_connectivity_util.F: minor fix: allowing gromos
	  topology with CHARMM parameter file (now fully disentangled..
	  you can use gromos topology + charmm paremters and viceversa)

2008-03-06 19:31  tlaino

	* [r7116] force_field_types.F, force_fields.F, force_fields_all.F,
	  force_fields_input.F, force_fields_util.F, input_constants.F,
	  input_cp2k_mm.F, topology_connectivity_util.F: Bug Fix (thanks to
	  Marcel Baer for raising the problem) for gromos, connectivity and
	  parmtype
	  have been disentangled (as it was in the original version,
	  deprecated with
	  a recent cleanup). Added 1 regtest covering this feature.

2008-03-06 18:40  tlaino

	* [r7115] d3_poly.F, qs_integrate_potential.F: prettify

2008-03-06 18:37  fawzi

	* [r7114] colloc_int_body.f90, d3_poly.F, gauss_colloc.F,
	  qs_collocate_density.F, qs_integrate_potential.F: wrapped
	  boundaries, integration with subpatch collocation/integration

2008-03-06 11:27  tlaino

	* [r7113] qs_ot_minimizer.F, qs_scf.F: valgrind bug fix:
	  uninitialized value for SCP

2008-03-06 10:12  tlaino

	* [r7112] OBJECTDEFS, qs_force.F, scp_debug_dispersion.F: moved to
	  the Attic unused module

2008-03-06 10:09  tlaino

	* [r7111] scp_debug_dispersion.F: routine name: please follow
	  always the standard name convention!

2008-03-06 09:39  krack

	* [r7110] integrator.F: Adapt format for trajectory reading

2008-03-06 09:16  krack

	* [r7109] motion_utils.F: * Fix: allow Molden to parse trajectory
	  xyz files, too, even if the time is printed
	  * Corrected: "timestep" changed to "time", since the
	  instantaneous time not the timestep is printed

2008-03-06 07:33  tlaino

	* [r7106] md_energies.F, motion_utils.F: adding a specifc option to
	  have the extended title for xmol (don't rely on the fact
	  that a value of a certain variable is zero.. it may not be
	  consistent)

2008-03-06 02:20  tlaino

	* [r7105] OBJECTDEFS, pw_methods.F, pw_methods_cuda.F: cuda patch:
	  performs the scatter/gather operation on the gpu before/after the
	  fft (Ben Levine)

2008-03-06 01:57  tlaino

	* [r7104] OBJECTDEFS, cp_ddapc.F, cp_ddapc_util.F,
	  cp_linked_list__nametype1_.instantiation, cp_linked_list_pw.F,
	  dg_rho0_types.F, ewald_spline_util.F, harris_force.F,
	  harris_functional.F, kg_density.F, kg_energy.F, kg_force.F,
	  kg_gpw_collocate_den.F, kg_kxc.F, library_tests.F, mt_util.F,
	  pme.F, pw_methods.F, pw_poisson_methods.F, pw_pool_types.F,
	  pw_spline_utils.F, pw_types.F, qmmm_gpw_energy.F,
	  qmmm_gpw_forces.F, qs_collocate_density.F, qs_dftb_coulomb.F,
	  qs_electric_field_gradient.F, qs_epr_hyp.F,
	  qs_integrate_potential.F, qs_kpp1_env_methods.F, qs_ks_methods.F,
	  qs_ks_qmmm_methods.F, qs_ks_scp_methods.F, qs_linres_epr_bind0.F,
	  qs_linres_epr_current.F, qs_linres_epr_nablavks.F,
	  qs_linres_epr_ownutils.F, qs_linres_epr_utils.F,
	  qs_linres_nmr_current.F, qs_linres_nmr_shift.F,
	  qs_linres_nmr_utils.F, qs_rho0_ggrid.F, qs_scf_post.F,
	  qs_wf_history_methods.F, realspace_grid_types.F,
	  scp_density_methods.F, spme.F, xc.F, xc_pot_saop.F,
	  xc_rho_set_types.F, xray_diffraction.F: Splitting pw_types into
	  pw_types and pw_methods (pw_types contains only types and
	  create/retain/release).

2008-03-05 14:13  krack

	* [r7103] motion_utils.F: remove useless timestep output for xmol
	  output, if the timestep is zero (e.g.
	  for GEO_OPT runs), which even prevents a correct parsing of the
	  energy by
	  MOLDEN.

2008-03-04 12:36  marcella

	* [r7101] bfgs_optimizer.F, input_cp2k_dft.F, qs_pdos.F: pdos:
	  append option

2008-03-04 08:45  marcella

	* [r7100] input_cp2k_dft.F, qs_pdos.F: pdos: possibile print out of
	  the angular momentum components

2008-03-03 20:32  vondele

	* [r7099] realspace_grid_types.F: allow for distributed rs grids
	  also if pw grids are block distributed (Matt Watkins)

2008-03-03 20:29  vondele

	* [r7098] bfgs_optimizer.F, fft_tools.F: prettify

2008-03-03 15:25  jgh

	* [r7097] fft_tools.F: Bug fix for block distributed FFT (scratch
	  memory allocation estimates)

2008-03-03 15:02  vondele

	* [r7096] bfgs_optimizer.F: workaround a stack size issue (Matt)

2008-03-03 04:16  tlaino

	* [r7094] external_potential_methods.F: bug fix memory leaks

2008-03-02 22:24  tlaino

	* [r7093] cp2k_info.F, cp2k_runs.F, input_keyword_types.F,
	  input_section_types.F: Converting comments into more
	  meaningful(?) conditionals, depending on the keyword
	  enabling_color_tags.

2008-03-02 22:04  tlaino

	* [r7092] OBJECTDEFS, extended_system_types.F,
	  external_potential_methods.F, force_env_methods.F,
	  force_env_types.F, input_cp2k_force_eval.F, restraint.F: added
	  the possibility to have an EXTERNAL_POTENTIAL. Cleaning and
	  Prettifying. added 1 regtest.

2008-03-02 20:05  vondele

	* [r7091] cp_control_types.F, cp_control_utils.F, input_cp2k_dft.F,
	  kg_rspw_methods.F, pw_env_methods.F, pw_grids.F,
	  realspace_grid_types.F: first patch towards ray parallel FFT

2008-03-02 16:40  vondele

	* [r7090] cp2k_runs.F, input_keyword_types.F,
	  input_section_types.F: only enable once a meaningful (?) part of
	  the code is converted, now it is useless

2008-03-02 16:35  vondele

	* [r7089] ewald_pw_types.F, input_cp2k_rsgrid.F,
	  kg_gpw_pw_env_methods.F, kg_rspw_methods.F, pw_env_methods.F,
	  realspace_grid_types.F: by default use the same
	  distribution_layout at all grid levels for distributed multigrids

2008-03-01 16:33  tlaino

	* [r7088] gopt_f77_methods.h: robodoc -> doxygen

2008-03-01 15:19  tlaino

	* [r7087] kinds.F, string_utilities.F: collecting blank characters
	  in kinds

2008-03-01 15:19  tlaino

	* [r7086] cp_parser_methods.F, cp_parser_types.F: parser cleanup
	  (Axel)

2008-03-01 09:24  tlaino

	* [r7085] cp2k_runs.F: references also for XML (Axel)

2008-02-29 23:31  tlaino

	* [r7083] mode_selective.F: bug fix

2008-02-29 20:54  marcella

	* [r7081] qs_pdos.F: - projected dos: memory leaks

2008-02-29 20:05  marcella

	* [r7079] OBJECTDEFS, ep_methods.F, input_cp2k_dft.F,
	  kg_gpw_wf_history.F, md_util.F, ps_wavelet_types.F,
	  qs_environment_types.F, qs_mo_types.F, qs_pdos.F, qs_scf.F,
	  qs_scf_methods.F, qs_scf_post.F, qs_wf_history_methods.F,
	  reftraj_util.F, scp_density_methods.F, xas_methods.F,
	  xas_restart.F, xas_tp_scf.F: - calulation and printout of
	  projected-dos (per kind and angular momentum), a couple of
	  regtest are added
	  - cleaning of some unused variables

2008-02-29 13:02  fschiff

	* [r7078] OBJECTDEFS, input_constants.F, input_cp2k_vib.F,
	  mode_selective.F, vibrational_analysis.F: splitted vibr.anal.
	  subroutine added several restart possibilities to mode_selective
	  added a new choice for the selected vector (INVOLVED_ATOMS) which
	  allows to look for the
	  mode most localized on the selected atoms, removed preconditioner
	  (it's useless)

2008-02-29 08:42  fschiff

	* [r7077] ps_wavelet_types.F, replica_types.F: bug fix for wavelet
	  solver in parallel (bug in redistribution of the density
	  bug fix for replica env (simultanious access of more than one
	  replica to restart crashed the calculation)

2008-02-28 22:10  cjmundy

	* [r7076] scp_density_methods.F: Initialized arrays to avoid
	  underflow in unaccessed parts
	  of arrays. Doesn't effect results,
	  just looked scary and dangerous. Perhaps I am getting old.

2008-02-28 08:05  tlaino

	* [r7075] qs_ks_scp_methods.F, scp_density_methods.F,
	  scp_environment.F, scp_hartree_1center.F: removed unused
	  variables

2008-02-28 00:21  cjmundy

	* [r7074] qs_ks_scp_methods.F, scp_density_methods.F: Reactivated
	  logger printing.

2008-02-27 21:30  tlaino

	* [r7073] cp_parser_methods.F, inpp_methods.F, inpp_types.F,
	  string_utilities.F: moving pre-processing debug instructions into
	  conditional using the debug_this_module variable.
	  Prettify.

2008-02-27 20:07  tlaino

	* [r7072] inpp_methods.F: bug fixes (out of string length)

2008-02-27 17:58  tlaino

	* [r7071] cp2k_runs.F, cp_parser_methods.F, inpp_methods.F,
	  inpp_types.F, string_utilities.F: More pre-processing instruction
	  for the input parser (possibility to define
	  variables and use them within the input; IF construct; PRINT).
	  Added a regtest
	  testing several properties of the pre-processor (Axel)

2008-02-27 17:08  tlaino

	* [r7070] qs_ot.F, qs_ot_minimizer.F, scp_hartree_1center.F: bug
	  fixes (un-nullified pointers and un-initialized variables) for
	  SCP. changed
	  settings for regtests to have faster checkings..

2008-02-27 14:54  tlaino

	* [r7068] gopt_f_methods.F, md_energies.F, motion_utils.F: printing
	  cell also in the geometry optimizer

2008-02-27 12:02  tlaino

	* [r7067] realspace_grid_types.F: prettify

2008-02-27 11:47  tlaino

	* [r7066] input_cp2k.F: typo (Axel)

2008-02-27 08:21  vondele

	* [r7065] realspace_grid_cube.F: code around limitations in the MPI
	  e.g. on the XT3

2008-02-27 08:01  vondele

	* [r7064] realspace_grid_types.F: Bug fix for distributed non-ortho
	  grids (thanks Fawzi)..

2008-02-26 11:58  tlaino

	* [r7060] topology_constraint_util.F: bug fix for mutual
	  coexistence of restraints and constraints

2008-02-25 16:11  tlaino

	* [r7059] OBJECTDEFS, cp2k_runs.F, cuda_memory.F, input_cp2k.F,
	  lib/fftcu_lib.F: Patch for improving the CUDA FFT performance and
	  added the infrastructure for
	  managing the GPU's memory (Ben Levine).

2008-02-25 09:20  tlaino

	* [r7058] qs_collocate_density.F: prettify

2008-02-25 07:02  fawzi

	* [r7057] OBJECTDEFS, colloc_int_body.f90, d3_poly.F,
	  gauss_colloc.F, qs_collocate_density.F: First version of subpatch
	  collocate/integrate

2008-02-24 17:12  tlaino

	* [r7056] f77_interface.F: Intercepting user errors in case of
	  mixed_env calculations in the force_eval_order

2008-02-24 16:34  tlaino

	* [r7055] inpp_methods.F: prettify

2008-02-24 14:17  tlaino

	* [r7054] inpp_methods.F: bug fix: uppercase

2008-02-24 14:17  tlaino

	* [r7053] input_cp2k_restarts.F, qs_ot_minimizer.F, qs_scf.F:
	  prettify

2008-02-23 23:22  cjmundy

	* [r7052] input_constants.F, input_cp2k_dft.F,
	  input_cp2k_restarts.F, qs_force.F, qs_ot.F, qs_ot_minimizer.F,
	  qs_outer_scf.F, qs_scf.F, scf_control_types.F, scp_energy.F: Make
	  use of outer scf for much more efficient SCP.
	  Passed regtests on intel.
	  Almost have a set of stable tests to commit.

2008-02-23 22:05  tlaino

	* [r7051] constraint.F, constraint_clv.F, input_cp2k_constraints.F,
	  integrator.F, molecule_kind_types.F, topology_constraint_util.F,
	  topology_input.F, topology_types.F: Possibility to have growing
	  target constraints for collective section (teo and axel).
	  Added 1 regtest. On my way back to zurich..

2008-02-23 17:54  tlaino

	* [r7050] input_cp2k_constraints.F, integrator.F, md.F, md_util.F:
	  minors: typo in keyword and added the control over the roll loop
	  (introduced the
	  roll_tol keyword)

2008-02-23 01:12  tlaino

	* [r7049] OBJECTDEFS, basis_set_types.F, cell_types.F, cp2k_runs.F,
	  cp_parser.F, cp_parser_methods.F, cp_parser_types.F,
	  external_potential_types.F, force_fields_input.F, inpp_methods.F,
	  inpp_types.F, input_cp2k.F, input_cp2k_check.F, input_parsing.F,
	  input_val_types.F, integrator.F, memory_utilities.F, neb_utils.F,
	  qmmm_gaussian_input.F, qs_dftb_parameters.F,
	  qs_linres_nmr_utils.F, reftraj_types.F, reftraj_util.F,
	  topology_gromos.F, topology_pdb.F, topology_psf.F,
	  topology_xyz.F: Added a pre-processing capability to the parser
	  (Axel and Teo). It is possible
	  now to include files in the input file of cp2k using the keyword
	  @INCLUDE <FILENAME>.
	  This can be quite helpful for building sort of standard
	  template/libraries of part
	  of the input files (like for the GENPOT feaure) instead of
	  repeting the same amount
	  of lines thousands of times.
	  Possibly other pre processing instructions will follow in the
	  near future..
	  Added 1 regtest.

2008-02-22 17:21  tlaino

	* [r7048] force_env_methods.F, input_constants.F,
	  input_cp2k_qmmm.F, integrator.F, qmmm_util.F: QMMM quadratic
	  walls (Ben Levine). added 1 regtest.

2008-02-22 17:20  tlaino

	* [r7047] scp_density_methods.F, scp_restarts.F: prettify

2008-02-22 16:44  cjmundy

	* [r7046] qs_scf.F: Ooops... Forgot this file

2008-02-22 16:25  cjmundy

	* [r7045] qs_ks_scp_methods.F, scp_restarts.F: Fixed parallel
	  restarts.
	  cleaning

2008-02-22 16:24  cjmundy

	* [r7044] scp_density_methods.F: cleaning

2008-02-22 15:24  tlaino

	* [r7043] scp_density_methods.F: prettify

2008-02-21 19:02  cjmundy

	* [r7041] scp_density_methods.F, scp_hartree_1center.F,
	  scp_rspw_methods.F, scp_rspw_types.F: Fixed memory leaks.

2008-02-21 04:47  tlaino

	* [r7040] cp_control_utils.F, md.F: single precision issues for
	  SHAKE and the XC

2008-02-21 04:47  tlaino

	* [r7039] pw_grids.F: sigle precision issue: making numerically
	  stable pw_grid_assign and pw_grid_count.

2008-02-20 22:51  cjmundy

	* [r7038] scp_coeff_types.F: Initializing SCP guess to zero

2008-02-20 05:59  tlaino

	* [r7037] qs_force.F: bug fix for PGI compiler!

2008-02-19 23:44  tlaino

	* [r7034] atomic_kind_types.F, thermostat_utils.F: bug fixes (Axel)

2008-02-19 22:59  tlaino

	* [r7033] environment.F, input_constants.F, input_cp2k.F,
	  lib/OBJECTDEFS, lib/fft_lib.F, lib/fftcu_lib.F, library_tests.F:
	  Cuda (NV graphic card) support for cp2k (Ben Levine). This
	  initial support
	  includes the possibility to perform FFT on graphic cards.
	  Requires update of the
	  makefile and of the entire cp2k tree. added 1 arch file.

2008-02-19 20:10  tlaino

	* [r7032] input_cp2k_barostats.F: minutes.. but since we care about
	  avoiding writing not useful stuff
	  in the restart file.. let's avoid also the writing of the
	  barostat%print section
	  if not used..

2008-02-19 20:07  tlaino

	* [r7031] thermostat_methods.F: just two lines to avoid writing the
	  THERMOSTAT section of BAROSTAT if thermostat
	  is not used

2008-02-19 15:53  tlaino

	* [r7030] input_cp2k_barostats.F, input_cp2k_check.F,
	  input_cp2k_motion.F, input_cp2k_thermostats.F,
	  thermostat_methods.F: Restoring original files.. it's not just a
	  matter of used or unused variables. The logic
	  of this part should not be changed! if you do so.. please let's
	  discuss about it first!

2008-02-19 15:33  marcella

	* [r7029] input_cp2k_thermostats.F: cleaned unused variables

2008-02-19 14:47  marcella

	* [r7027] barostat_types.F, barostat_utils.F,
	  input_cp2k_barostats.F, input_cp2k_check.F, input_cp2k_motion.F,
	  input_cp2k_thermostats.F, md.F, md_conserved_quantities.F,
	  md_energies.F, md_run.F, md_util.F, thermostat_methods.F:
	  handling restart of the barostat even when the thermostat of the
	  barostat is not defined,
	  output of the barostat temperature independent from the presence
	  of the thermostat,
	  rescaling of barostat temperature to keep it within a given range

2008-02-19 12:06  tlaino

	* [r7026] cell_types.F, cp_ddapc_types.F, eip_environment.F,
	  fist_environment.F, input_constants.F, input_cp2k_motion.F,
	  input_cp2k_subsys.F, integrator.F, kg_environment.F, mc_misc.F,
	  md_energies.F, mixed_environment.F, qmmm_init.F, qmmm_main.F,
	  qs_environment.F, topology.F, topology_input.F: cell dimensions
	  can now be read from an external file (cp2k native and namd
	  xsc format). 1 more regtest. important: cell print_key does not
	  depend anylonger
	  on the type of ensemble. It can be printed, on request, also
	  during a non NP* ensemble (this is
	  useful for example for post-processing or visualization). Changed
	  the print_level
	  of cell and velocities (default now is high_print_level).

2008-02-19 03:56  tlaino

	* [r7025] OBJECTDEFS, barostat_types.F, barostat_utils.F,
	  csvr_system_mapping.F, extended_system_init.F,
	  extended_system_mapping.F, extended_system_types.F,
	  input_cp2k_barostats.F, input_cp2k_motion.F,
	  input_cp2k_restarts.F, input_cp2k_thermostats.F,
	  md_conserved_quantities.F, md_energies.F, thermostat_methods.F,
	  thermostat_types.F, thermostat_utils.F,
	  velocity_verlet_control.F: Print_key to print temperatures of the
	  different thermostatting regions. Better logical
	  organization of the print_key to print barostat and thermostat
	  energy: have been moved in
	  the barostat and in the thermostat region (these keywords do not
	  make sense in the MD%PRINT
	  since in case of new thermostats or of the already present like
	  shells and coeffs would
	  require a continuous modification of the code.. this is not OO..
	  while having a proper
	  print_key in the thermostat or barostat section makes everything
	  much easier).
	  Cleaned further the velocity verlet (the ensemble MUST be method
	  indipendent!).
	  Possible further splitting in the next commits..

2008-02-17 20:49  marcella

	* [r7023] barostat_types.F, csvr_system_mapping.F,
	  extended_system_init.F, extended_system_mapping.F,
	  input_constants.F, input_cp2k_motion.F, integrator.F,
	  integrator_utils.F, md.F, md_conserved_quantities.F,
	  md_energies.F, md_run.F, thermostat_methods.F,
	  thermostat_utils.F, velocity_verlet_control.F: isotropic npe
	  ensemble, optional printing of thermostat and barostat energies
	  to external output files,
	  control on the correct definition of the thermostat if nvt or npt

2008-02-17 14:16  tlaino

	* [r7022] input_cp2k_motion.F, md.F: bug fix (valgrind)

2008-02-17 13:22  tlaino

	* [r7021] ai_coulomb.F, atomic_kind_types.F, cp_control_types.F,
	  cp_control_utils.F, input_cp2k_dft.F, qs_environment_types.F,
	  qs_force.F, qs_neighbor_lists.F, qs_scf.F, scp_coeff_types.F,
	  scp_debug_dispersion.F, scp_dispersion.F, scp_energy.F,
	  scp_environment.F, scp_restarts.F: prettify

2008-02-16 20:13  cjmundy

	* [r7020] OBJECTDEFS, ai_coulomb.F, atomic_kind_types.F,
	  cp_control_types.F, cp_control_utils.F, force_env_methods.F,
	  input_cp2k.F, input_cp2k_check.F, input_cp2k_dft.F,
	  input_cp2k_restarts.F, input_cp2k_subsys.F, pw_env_methods.F,
	  qs_energy.F, qs_environment_methods.F, qs_environment_types.F,
	  qs_force.F, qs_ks_methods.F, qs_neighbor_lists.F, qs_scf.F,
	  scp_coeff_types.F, scp_debug_dispersion.F, scp_density_methods.F,
	  scp_dispersion.F, scp_energy.F, scp_energy_types.F,
	  scp_environment.F, scp_force_types.F, scp_hartree_1center.F,
	  scp_restarts.F: More functionality for the SCP:
	  -Multipole dipersion debugged
	  -Restarts
	  -New and improved input
	  -Add scp neighbor list for the dispersion (bit of a hack now)
	  -Passied Intel regtests (that's all I have)
	  -Examples to come

2008-02-16 07:57  tlaino

	* [r7019] colvar_methods.F, metadynamics.F: bug fix for reflective
	  walls (both lagrangian and non). reset 1 regtest (thanks
	  to Minghsun and Axel for the help.. and to the lights of broadway
	  that are
	  just amazing at 3 o'clock in the night!)

2008-02-16 02:31  tlaino

	* [r7018] barostat_types.F, extended_system_init.F,
	  input_cp2k_barostats.F, input_cp2k_thermostats.F, md.F,
	  md_conserved_quantities.F, md_run.F, thermostat_methods.F:
	  Restoring some of the logic lost with the last changes on
	  thermostats.
	  Specifically (1) thermostat section cannot be created with
	  required=.FALSE. .
	  (2) There's no need to read the same keyword N times. 1 is
	  enough.
	  cosmetics

2008-02-15 17:30  marcella

	* [r7016] barostat_types.F, csvr_system_init.F,
	  csvr_system_mapping.F, extended_system_init.F,
	  extended_system_mapping.F, input_constants.F,
	  input_cp2k_barostats.F, input_cp2k_motion.F,
	  input_cp2k_thermostats.F, integrator.F, integrator_utils.F, md.F,
	  md_conserved_quantities.F, md_energies.F, md_run.F,
	  thermostat_methods.F, thermostat_utils.F,
	  velocity_verlet_control.F: New ensamble that allows to run at
	  constant pressure without thermostats, some regtests are added
	  I called it npe, to distinguish it from the cp2k nph, which is
	  used for shockwaves.
	  With npe at the moment the thermostat for the barostat is not
	  active, but its initial temperature
	  can be given as input, and it is possible to rescale it step by
	  step by using an annealing factor.
	  Also the annealing of the ion vellocities is possible by npe.

2008-02-14 23:35  tlaino

	* [r7015] topology_coordinate_util.F: bug-fix: more accurate
	  control for non-periodic calculations (Ben)

2008-02-14 18:34  tlaino

	* [r7014] force_env_methods.F, mixed_main.F: bug fix for mixed_env
	  logger (weird behaviors) [Ben Levine]

2008-02-14 18:32  tlaino

	* [r7013] qs_scf.F: prettify

2008-02-14 16:20  vondele

	* [r7012] qs_integrate_potential.F: bug fix for distributed
	  non-orthorombic grids (Fawzi)

2008-02-13 18:02  fawzi

	* [r7011] qs_ot_scf.F, qs_scf.F: always print restart (if
	  requested) when exiting with touch EXIT, making compiler happy

2008-02-13 17:52  tlaino

	* [r7010] input_cp2k_dft.F, qs_loc_molecules.F, qs_scf_post.F: bug
	  fix for MOLECULAR_DIPOLES: last commit on localization broke the
	  calculation
	  of molecular dipoles. Restored. Also:
	  1) bug fix for molecular dipoles for GAPW
	  2) unforming MOLECULAR_DIPOLES to TOTAL_DIPOLE (printed only if
	  explicitly required)

2008-02-12 14:29  fawzi

	* [r7009] cp2k_shell.F, f77_interface.F: add work dir to
	  f77_interface arguments, add destroy env to shell commands.

2008-02-08 17:45  tlaino

	* [r7006] integrator_utils.F: doc typo

2008-02-08 17:41  tlaino

	* [r7005] integrator.F, md.F: as marcella pointed out
	  annealing+thermo does not make sense. deleted.

2008-02-08 14:34  marcella

	* [r7004] md.F: warning if annealing with thermostat

2008-02-08 14:25  tlaino

	* [r7003] integrator.F, integrator_utils.F, md_run.F,
	  reftraj_types.F, reftraj_util.F: another uniforming issue: using
	  parser for IO operations with reftraj

2008-02-08 12:16  marcella

	* [r7002] integrator.F, md.F: warning if annealing with thermostat

2008-02-08 01:33  tlaino

	* [r7001] OBJECTDEFS, constraint_util.F, integrator.F,
	  integrator_utils.F, md_environment_types.F: Further
	  re-organization after the last common code grouping: splitting
	  integrator
	  and keeping in the integrator module only the INTEGRATORS.
	  Getting rid of the
	  module variables (tmp and old) which become now local to each
	  integrator. prettify..

2008-02-08 00:46  tlaino

	* [r7000] md_energies.F: typo bug fix

2008-02-08 00:08  marcella

	* [r6999] input_cp2k_dft.F, integrator.F, qs_scf_post.F: small
	  changes

2008-02-07 20:22  tlaino

	* [r6998] cp2k_runs.F, qs_scf_post.F, realspace_grid_cube.F,
	  reftraj_util.F: prettify

2008-02-07 20:10  tlaino

	* [r6997] input_cp2k_motion.F, integrator.F, motion_utils.F,
	  neb_methods.F, neb_utils.F, reftraj_types.F: bug fix for variable
	  cell in reftraj (energies were not consistent with the
	  ones of the trajectory, now they are..). Assumed the same
	  convention for the
	  name of the keyword specifying file_names. added 2 regtest for
	  reftraj variable cell.

2008-02-07 18:29  marcella

	* [r6995] cp2k_runs.F, input_cp2k_dft.F, input_cp2k_motion.F,
	  integrator.F, neb_methods.F, neb_utils.F, qs_scf.F,
	  qs_scf_post.F, realspace_grid_cube.F, reftraj_types.F,
	  reftraj_util.F, xas_tp_scf.F: integrator module: some new
	  function to better organize repeated operation
	  realspace_grid_cube: added the possibility to use different
	  stride in x y and z
	  reftraj : new option to check the displaced atoms

2008-02-07 11:34  tlaino

	* [r6994] qs_scf_post.F: bug fix when print V_HARTREE (thanks to
	  Gianluca and Marcella)

2008-02-06 22:49  tlaino

	* [r6993] topology_psf.F: bug fix when dumping the PSF (correct
	  resid)

2008-02-06 19:47  tlaino

	* [r6992] force_fields_all.F, force_fields_util.F,
	  input_cp2k_subsys.F, topology_coordinate_util.F,
	  topology_generate_util.F, topology_input.F, topology_pdb.F,
	  topology_types.F, topology_util.F: topology generator more
	  robust.. introduced the possibility to specify isolated atom
	  in the topology generation and added the possibility to use field
	  81-> of pdb for
	  reading charge (charge_extended) without any problem of number of
	  digits allowed.
	  Added 1 regtest for GENERATE%ISOLATED_ATOMS

2008-02-06 10:23  tlaino

	* [r6991] md_energies.F: typo bug fix (thanks Ben!)

2008-02-06 09:55  tlaino

	* [r6990] pair_potential.F: speed-up of FIST setup

2008-02-06 09:48  tlaino

	* [r6988] f77_interface.F, pair_potential_util.F, qs_loc_methods.F,
	  semi_empirical_int_ana.F, semi_empirical_integrals.F: prettify

2008-02-04 20:50  fawzi

	* [r6987] cp2k_shell.F, f77_interface.F: added cd/pwd, made setpos
	  return change

2008-02-04 16:40  jgh

	* [r6986] semi_empirical_int_ana.F, semi_empirical_integrals.F: Add
	  additional variation on core energy in NDDO/PM6

2008-02-04 09:46  mguidon

	* [r6980] qs_ks_methods.F, xc_adiabatic_methods.F: Cosmetics +
	  added two regtests

2008-02-03 18:57  tlaino

	* [r6978] semi_empirical_int_ana.F: bug fix

2008-02-03 15:50  tlaino

	* [r6975] semi_empirical_int_ana.F: PM6 core-core analytical
	  derivatives

2008-02-03 13:42  tlaino

	* [r6974] OBJECTDEFS, gopt_f_methods.F, md_energies.F,
	  motion_utils.F, qs_loc_methods.F: cleaning md_energies..
	  collecting common routines removing useless code..

2008-02-02 22:14  tlaino

	* [r6973] integrator.F: bug fix

2008-02-02 20:45  tlaino

	* [r6972] bfgs_optimizer.F, cg_optimizer.F, cp_lbfgs_geo.F,
	  cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F, gopt_f_methods.F, md_energies.F,
	  virial_methods.F: Enabling the printing of STRESS tensor also
	  during GEO_OPT

2008-02-02 15:39  tlaino

	* [r6971] sub.header: recovered original

2008-02-02 15:36  tlaino

	* [r6970] ai_angmom.F, ai_coulomb.F, ai_derivatives.F,
	  ai_kinetic.F, ai_moments.F, ai_overlap_new.F, ai_overlap_ppl.F,
	  ai_verfc.F, cell_types.F, colvar_methods.F, cp_blacs_env.F,
	  cp_cfm_basic_linalg.F, cp_cfm_types.F, cp_lbfgs.F, cp_parser.F,
	  cp_sm_fm_interactions.F, dg_rho0_types.F, dg_types.F,
	  external_potential_types.F, fist_energy_types.F,
	  fist_environment.F, fist_force_numer.F, gamma.F,
	  input_val_types.F, kg_core.F, kg_energy_types.F,
	  kg_environment.F, kg_force_types.F, kg_gpw_fm_mol_methods.F,
	  kg_gpw_fm_mol_types.F, kg_intra.F, lebedev.F, machine_absoft.F,
	  machine_aix.F, machine_dec.F, machine_intel.F, machine_irix.F,
	  machine_nag.F, machine_pgi.F, machine_sun.F, machine_sx.F,
	  machine_t3e.F, machine_xt3.F, mathlib.F, metadynamics.F,
	  mixed_energy_types.F, mixed_environment.F, molecule_kind_types.F,
	  molecule_types_new.F, orbital_pointers.F, orbital_symbols.F,
	  orbital_transformation_matrices.F, particle_types.F,
	  paw_proj_set_types.F, physcon.F, qs_core_energies.F,
	  qs_dftb_matrices.F, qs_dftb_parameters.F, qs_energy.F,
	  qs_energy_types.F, qs_environment_types.F, qs_force.F,
	  qs_force_types.F, qs_grid_atom.F, qs_harmonics_atom.F,
	  qs_interactions.F, qs_localization_methods.F, qs_mo_methods.F,
	  qs_mo_types.F, qs_neighbor_list_types.F, qs_neighbor_lists.F,
	  qs_oce_types.F, qs_overlap.F, qs_scf_methods.F, qs_scf_post.F,
	  qs_util.F, scp_energy_types.F, scp_environment_types.F,
	  scp_force_types.F, soft_basis_set.F, sparse_matrix_types.F,
	  string_utilities.F, sub.header, virial_types.F: Converted more
	  obsolete routine's documentation into doxygen. Please avoid to
	  use since now on the spurious "Purpose:" statement, use doxygen
	  style instead.

2008-02-02 11:36  tlaino

	* [r6969] atomic_kind_types.F, dft_plus_u.F, input_cp2k_subsys.F:
	  added missing separator lines in the very first doxygen
	  statements

2008-02-02 11:34  tlaino

	* [r6968] atomic_kind_types.F, dft_plus_u.F, dimer_types.F,
	  input_cp2k_subsys.F: more on doxygen (avoiding two white spaces
	  at the beginning of the doxygen instruction)

2008-02-02 11:20  tlaino

	* [r6967] mod.header, sub.header: new doxygen templates for module
	  header and subroutine/functions/types header

2008-02-01 20:56  tlaino

	* [r6966] kg_ppl.F, qs_tddfpt_utils.F: pretty again the full source
	  and cosmetics

2008-02-01 19:55  fawzi

	* [r6965] ai_angmom.F, ai_coulomb.F, ai_derivatives.F,
	  ai_kinetic.F, ai_moments.F, ai_overlap_new.F, ai_overlap_ppl.F,
	  ai_verfc.F, atomic_charges.F, atomic_kind_types.F, atoms_input.F,
	  barostat_types.F, basis_set_types.F, bessel_lib.F,
	  beta_gamma_psi.F, bfgs_optimizer.F, bibliography.F,
	  block_p_types.F, bsse.F, cell_types.F, cg_optimizer.F, cg_test.F,
	  cg_utils.F, colvar_methods.F, colvar_types.F, constraint.F,
	  constraint_3x3.F, constraint_4x6.F, constraint_clv.F,
	  constraint_fxd.F, constraint_util.F, convert_units.F, cp2k.F,
	  cp2k_info.F, cp2k_runs.F, cp2k_shell.F, cp2k_units.F,
	  cp_array_utils.F, cp_blacs_calls.F, cp_blacs_env.F,
	  cp_cfm_basic_linalg.F, cp_cfm_diag.F, cp_cfm_types.F,
	  cp_control_types.F, cp_control_utils.F, cp_ddapc.F,
	  cp_ddapc_forces.F, cp_ddapc_methods.F, cp_ddapc_types.F,
	  cp_ddapc_util.F, cp_error_handling.F, cp_files.F,
	  cp_fm_basic_linalg.F, cp_fm_cholesky.F, cp_fm_diag.F,
	  cp_fm_struct.F, cp_fm_types.F, cp_fm_vect.F, cp_iter_types.F,
	  cp_lbfgs.F, cp_lbfgs_geo.F, cp_log_handling.F, cp_matrix_utils.F,
	  cp_output_handling.F, cp_para_env.F, cp_para_types.F,
	  cp_parser.F, cp_result_types.F, cp_sm_fm_interactions.F,
	  cp_sm_pool_types.F, cp_sm_struct.F, cp_subsys_methods.F,
	  cp_subsys_types.F, cp_units.F, cpot_types.F,
	  csvr_system_dynamics.F, csvr_system_init.F,
	  csvr_system_mapping.F, csvr_system_types.F, csvr_system_utils.F,
	  cube_utils.F, dft_plus_u.F, dg_rho0_types.F, dg_types.F, dgs.F,
	  dimer_methods.F, dimer_types.F, dimer_utils.F,
	  distribution_1d_types.F, distribution_2d_types.F,
	  distribution_methods.F, distribution_optimize.F,
	  dynamical_coeff_methods.F, dynamical_coeff_types.F,
	  eigenvalueproblems.F, eip_environment.F, eip_environment_types.F,
	  eip_main.F, eip_silicon.F, environment.F, ep_methods.F,
	  ep_qs_methods.F, ep_qs_types.F, ep_types.F, erf_fn.F,
	  et_coupling.F, et_coupling_types.F, ewald_environment_types.F,
	  ewald_pw_methods.F, ewald_pw_types.F, ewald_spline_util.F,
	  ewalds.F, ewalds_multipole.F, extended_system_dynamics.F,
	  extended_system_init.F, extended_system_mapping.F,
	  extended_system_types.F, external_potential_types.F, f77_blas.F,
	  f77_blas_extra.F, f77_blas_generic.F, f77_blas_netlib.F,
	  f77_blas_poison.F, f77_int_low.F, f77_interface.F,
	  farming_methods.F, farming_types.F, fft_tools.F, fist_debug.F,
	  fist_energy_types.F, fist_environment.F,
	  fist_environment_types.F, fist_force.F, fist_force_numer.F,
	  fist_intra_force.F, fist_main.F, fist_neighbor_list_control.F,
	  fist_neighbor_list_types.F, fist_neighbor_lists.F,
	  fist_nonbond_env_types.F, fist_nonbond_force.F,
	  force_env_methods.F, force_env_types.F, force_field_types.F,
	  force_fields.F, force_fields_all.F, force_fields_input.F,
	  force_fields_util.F, four_center_integrals.F, fp_methods.F,
	  fp_types.F, fparser.F, free_energy_methods.F,
	  free_energy_types.F, gamma.F, gaussian_gridlevels.F, geo_opt.F,
	  glob_matching.F, global_types.F, gopt_f77_methods.F,
	  gopt_f_methods.F, gopt_f_types.F, gopt_param_types.F, graphcon.F,
	  harris_energy_types.F, harris_env_types.F, harris_force.F,
	  harris_force_types.F, harris_functional.F,
	  hartree_local_2centers.F, hartree_local_3centers.F,
	  hartree_local_methods.F, hartree_local_types.F, header.F,
	  input_constants.F, input_cp2k.F, input_cp2k_barostats.F,
	  input_cp2k_check.F, input_cp2k_colvar.F,
	  input_cp2k_constraints.F, input_cp2k_dft.F,
	  input_cp2k_distribution.F, input_cp2k_eip.F,
	  input_cp2k_force_eval.F, input_cp2k_free_energy.F,
	  input_cp2k_hfx.F, input_cp2k_mm.F, input_cp2k_motion.F,
	  input_cp2k_poisson.F, input_cp2k_qmmm.F, input_cp2k_resp.F,
	  input_cp2k_restarts.F, input_cp2k_rsgrid.F, input_cp2k_subsys.F,
	  input_cp2k_thermostats.F, input_cp2k_vib.F,
	  input_enumeration_types.F, input_keyword_types.F,
	  input_parsing.F, input_section_types.F, input_val_types.F,
	  integrator.F, kahan_sum.F, kg_core.F, kg_density.F,
	  kg_diis_methods.F, kg_diis_types.F, kg_energy.F,
	  kg_energy_types.F, kg_energy_utils.F, kg_environment.F,
	  kg_environment_methods.F, kg_environment_types.F, kg_force.F,
	  kg_force_types.F, kg_gpw_collocate_den.F, kg_gpw_correction.F,
	  kg_gpw_fm_mol_methods.F, kg_gpw_fm_mol_types.F,
	  kg_gpw_fm_mol_utils.F, kg_gpw_pw_env_methods.F,
	  kg_gpw_pw_env_types.F, kg_gpw_wf_history.F, kg_intra.F, kg_kxc.F,
	  kg_main.F, kg_neighbor_lists.F, kg_ppl.F, kg_rho_methods.F,
	  kg_rho_types.F, kg_rspw_methods.F, kg_rspw_types.F, kg_scf.F,
	  kg_scf_post.F, kg_scf_types.F, kinds.F, lapack.F, lazy.F,
	  lebedev.F, libint_interface.F, libint_wrapper.F, library_tests.F,
	  linear_systems.F, lowdin.F, machine.F, machine_absoft.F,
	  machine_aix.F, machine_dec.F, machine_g95.F, machine_gfortran.F,
	  machine_intel.F, machine_irix.F, machine_nag.F, machine_pgi.F,
	  machine_sun.F, machine_sx.F, machine_t3e.F, machine_xt3.F,
	  manybody_eam.F, manybody_potential.F, manybody_tersoff.F,
	  mathconstants.F, mathlib.F, mc_control.F, mc_coordinates.F,
	  mc_ensembles.F, mc_environment_types.F, mc_ge_moves.F, mc_misc.F,
	  mc_move_control.F, mc_moves.F, mc_run.F, mc_types.F, md.F,
	  md_conserved_quantities.F, md_energies.F, md_environment_types.F,
	  md_run.F, md_util.F, memory_utilities.F, message_passing.F,
	  metadynamics.F, metadynamics_types.F, mixed_energy_types.F,
	  mixed_environment.F, mixed_environment_types.F, mixed_main.F,
	  mm_collocate_potential.F, mm_mapping_library.F, mol_force.F,
	  molecular_states.F, molecule_kind_types.F, molecule_types_new.F,
	  moments_utils.F, mt_util.F, mulliken.F, multipole_types.F,
	  nddo_methods.F, neb_io.F, neb_md_utils.F, neb_methods.F,
	  neb_opt_utils.F, neb_types.F, neb_utils.F, orbital_pointers.F,
	  orbital_symbols.F, orbital_transformation_matrices.F,
	  pair_potential.F, pair_potential_types.F, pair_potential_util.F,
	  parallel_rng_types.F, particle_types.F, paw_proj_set_types.F,
	  periodic_table.F, physcon.F, pint_methods.F, pint_types.F, pme.F,
	  pme_tools.F, preconditioner.F, ps_wavelet_base.F,
	  ps_wavelet_fft3d.F, ps_wavelet_kernel.F,
	  ps_wavelet_scaling_function.F, ps_wavelet_types.F,
	  ps_wavelet_util.F, pw_env_methods.F, pw_env_types.F,
	  pw_grid_info.F, pw_grid_types.F, pw_grids.F,
	  pw_poisson_methods.F, pw_poisson_types.F, pw_pool_types.F,
	  pw_spline_utils.F, pw_types.F, qmmm_elpot.F, qmmm_ff_fist.F,
	  qmmm_gaussian_data.F, qmmm_gaussian_init.F,
	  qmmm_gaussian_input.F, qmmm_gaussian_types.F, qmmm_gpw_energy.F,
	  qmmm_gpw_forces.F, qmmm_init.F, qmmm_links_methods.F,
	  qmmm_main.F, qmmm_per_elpot.F, qmmm_pw_grid.F, qmmm_se_energy.F,
	  qmmm_se_forces.F, qmmm_topology_util.F, qmmm_types.F,
	  qmmm_util.F, qs_all_potential.F, qs_charges_types.F,
	  qs_collocate_density.F, qs_conductivity.F, qs_core_energies.F,
	  qs_core_hamiltonian.F, qs_debug.F, qs_dftb_coulomb.F,
	  qs_dftb_dispersion.F, qs_dftb_matrices.F, qs_dftb_parameters.F,
	  qs_dftb_types.F, qs_dftb_utils.F, qs_diis.F, qs_diis_types.F,
	  qs_electric_field_gradient.F, qs_energy.F, qs_energy_types.F,
	  qs_environment.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_epr_hyp.F, qs_force.F,
	  qs_force_types.F, qs_gapw_densities.F, qs_grid_atom.F,
	  qs_harmonics_atom.F, qs_initial_guess.F,
	  qs_integrate_potential.F, qs_interactions.F,
	  qs_kpp1_env_methods.F, qs_kpp1_env_types.F, qs_ks_atom.F,
	  qs_ks_methods.F, qs_ks_qmmm_methods.F, qs_ks_qmmm_types.F,
	  qs_ks_scp_methods.F, qs_ks_scp_types.F, qs_ks_types.F,
	  qs_linres_epr_atom_current.F, qs_linres_epr_bind0.F,
	  qs_linres_epr_current.F, qs_linres_epr_nablavks.F,
	  qs_linres_epr_op.F, qs_linres_epr_ownutils.F,
	  qs_linres_epr_utils.F, qs_linres_methods.F, qs_linres_module.F,
	  qs_linres_nmr_atom_current.F, qs_linres_nmr_current.F,
	  qs_linres_nmr_op.F, qs_linres_nmr_shift.F, qs_linres_nmr_utils.F,
	  qs_linres_types.F, qs_loc_control.F, qs_loc_methods.F,
	  qs_loc_molecules.F, qs_loc_types.F, qs_loc_utils.F,
	  qs_local_rho_types.F, qs_localization_methods.F, qs_main.F,
	  qs_matrix_pools.F, qs_mo_methods.F, qs_mo_types.F,
	  qs_modify_pab_block.F, qs_moments.F, qs_neighbor_list_types.F,
	  qs_neighbor_lists.F, qs_numerical_pressure.F, qs_oce_methods.F,
	  qs_oce_types.F, qs_operators_ao.F, qs_ot.F, qs_ot_eigensolver.F,
	  qs_ot_minimizer.F, qs_ot_scf.F, qs_outer_scf.F, qs_overlap.F,
	  qs_p_env_methods.F, qs_p_env_types.F, qs_p_sparse_psi.F,
	  qs_resp.F, qs_rho0_ggrid.F, qs_rho0_methods.F, qs_rho0_types.F,
	  qs_rho_atom_methods.F, qs_rho_atom_types.F, qs_rho_methods.F,
	  qs_rho_types.F, qs_scf.F, qs_scf_methods.F, qs_scf_post.F,
	  qs_scf_types.F, qs_semi_empirical_hamiltonian.F,
	  qs_tddfpt_eigensolver.F, qs_tddfpt_module.F, qs_tddfpt_types.F,
	  qs_tddfpt_utils.F, qs_util.F, qs_vxc_atom.F,
	  qs_wf_history_methods.F, qs_wf_history_types.F,
	  realspace_grid_cube.F, realspace_grid_types.F,
	  realspace_task_selection.F, reference_manager.F, reftraj_types.F,
	  reftraj_util.F, replica_methods.F, replica_types.F, restraint.F,
	  rmsd.F, s_square_methods.F, scf_control_types.F,
	  scp_coeff_types.F, scp_density_methods.F, scp_diis_utils.F,
	  scp_energy.F, scp_energy_types.F, scp_environment.F,
	  scp_environment_methods.F, scp_environment_types.F,
	  scp_force_types.F, scp_hartree_1center.F, scp_rho_methods.F,
	  scp_rho_types.F, scp_rspw_methods.F, scp_rspw_types.F,
	  semi_empirical_int_ana.F, semi_empirical_integrals.F,
	  semi_empirical_parameters.F, semi_empirical_types.F,
	  semi_empirical_utils.F, shell_potential_types.F,
	  soft_basis_set.F, sparse_matrix_output.F, sparse_matrix_types.F,
	  spherical_harmonics.F, splines_methods.F, splines_types.F,
	  spme.F, sto_ng.F, string_table.F, string_utilities.F,
	  structure_factor_types.F, structure_factors.F,
	  task_list_methods.F, task_list_types.F, termination.F,
	  thermostat_mapping.F, thermostat_methods.F, thermostat_types.F,
	  thermostat_utils.F, timings.F, topology.F,
	  topology_connectivity_util.F, topology_constraint_util.F,
	  topology_coordinate_util.F, topology_generate_util.F,
	  topology_gromos.F, topology_input.F, topology_pdb.F,
	  topology_psf.F, topology_types.F, topology_util.F,
	  topology_xyz.F, util.F, velocity_verlet_control.F,
	  vibrational_analysis.F, virial_methods.F, virial_types.F,
	  whittaker.F, wiener_process.F, x_hf.F,
	  x_hf_compression_methods.F, x_hf_distribution_mc.F,
	  xas_control.F, xas_env_types.F, xas_methods.F, xas_restart.F,
	  xas_tp_scf.F, xc.F, xc_adiabatic_methods.F, xc_atom.F, xc_cs1.F,
	  xc_derivative_desc.F, xc_derivative_set_types.F,
	  xc_derivative_types.F, xc_derivatives.F, xc_exchange_gga.F,
	  xc_functionals_utilities.F, xc_hcth.F, xc_ke_gga.F, xc_lyp.F,
	  xc_lyp_adiabatic.F, xc_optx.F, xc_pade.F, xc_pbe.F,
	  xc_perdew86.F, xc_perdew_wang.F, xc_perdew_zunger.F,
	  xc_pot_saop.F, xc_rho_cflags_types.F, xc_rho_set_types.F,
	  xc_tfw.F, xc_thomas_fermi.F, xc_tpss.F, xc_vwn.F, xc_xalpha.F,
	  xc_xbecke88.F, xc_xbecke88_long_range.F,
	  xc_xbecke88_lr_adiabatic.F, xc_xwpbe.F, xray_diffraction.F: the
	  doxygen swat team (fawzi & teo) kisses robodoc goodbye

2008-02-01 19:13  tlaino

	* [r6964] lib/collocate_fast.F, lib/ctrig.F, lib/fast.F,
	  lib/fft_lib.F, lib/fftacml_lib.F, lib/fftessl_lib.F,
	  lib/fftmkl_lib.F, lib/fftpre.F, lib/fftrot.F, lib/fftsci_lib.F,
	  lib/fftsg_lib.F, lib/fftstp.F, lib/fftw2_lib.F, lib/fftw3_lib.F,
	  lib/grid_fast.F, lib/integrate_fast.F, lib/mltfftsg.F,
	  lib/mltfftsg_tools.F: converted templates to doxygen

2008-02-01 19:02  fawzi

	* [r6963] _el_typename__list_types.template,
	  atomic_kind_list_types.F, cp__el_name__pool_types.instantiation,
	  cp__el_name__pool_types.template,
	  cp_array__nametype1__utils.template, cp_array_i_utils.F,
	  cp_array_logical_utils.F, cp_array_r_utils.F, cp_fm_pool_types.F,
	  cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F, cp_linked_list_3d_r.F,
	  cp_linked_list__nametype1_.template, cp_linked_list_char.F,
	  cp_linked_list_fm.F, cp_linked_list_int.F,
	  cp_linked_list_logical.F, cp_linked_list_pw.F,
	  cp_linked_list_real.F, cp_linked_list_rs.F, cp_linked_list_sm.F,
	  cp_linked_list_val.F, cp_linked_list_xc_deriv.F,
	  cp_rs_pool_types.F, mol_kind_new_list_types.F,
	  mol_new_list_types.F, particle_list_types.F: converted templates
	  to doxygen

2008-02-01 18:30  fawzi

	* [r6962] xc_perdew_zunger.F: fixing robodoc comment for conversion

2008-02-01 18:27  tlaino

	* [r6961] qmmm_gpw_energy.F, qmmm_links_methods.F, qs_diis.F,
	  s_square_methods.F, xc_perdew_wang.F: fixing robodoc comment for
	  conversion

2008-02-01 18:24  fawzi

	* [r6960] sparse_matrix_output.F, topology_pdb.F: fixing robodoc
	  comment for conversion

2008-02-01 18:15  fawzi

	* [r6959] qs_linres_nmr_current.F: fixing robodoc comment for
	  conversion

2008-02-01 18:08  fawzi

	* [r6958] shell_potential_types.F: fixing robodoc comment for
	  conversion

2008-02-01 18:05  tlaino

	* [r6957] machine_g95.F, machine_nag.F, mixed_main.F,
	  mm_collocate_potential.F, pair_potential.F,
	  pair_potential_util.F, preconditioner.F, ps_wavelet_util.F:
	  fixing robodoc comment for conversion

2008-02-01 17:50  fawzi

	* [r6955] qs_ks_atom.F: fixing robodoc comment for conversion

2008-02-01 17:20  tlaino

	* [r6952] cp_fm_basic_linalg.F: fixing robodoc comment for
	  conversion

2008-02-01 17:13  fawzi

	* [r6951] ps_wavelet_kernel.F: fixing robodoc comment for
	  conversion

2008-02-01 16:49  tlaino

	* [r6949] cp_ddapc.F, cp_ddapc_forces.F, cp_ddapc_util.F: fixing
	  robodoc for doxygen converter

2008-02-01 16:42  fawzi

	* [r6948] cp_output_handling.F, dimer_types.F, et_coupling.F,
	  ps_wavelet_base.F: fixing robodoc comment for conversion

2008-02-01 16:32  tlaino

	* [r6947] cp_lbfgs.F: fixing robodoc comment for conversion

2008-02-01 16:22  fawzi

	* [r6946] cp_fm_basic_linalg.F, cp_fm_types.F: fixing robodoc
	  comment for conversion

2008-02-01 16:07  fawzi

	* [r6945] mc_run.F: fixing robodoc for doxgen converter

2008-02-01 14:16  jgh

	* [r6943] semi_empirical_integrals.F: Bug fix in hard core
	  repulsion (PM6/NDDO)

2008-02-01 13:56  mguidon

	* [r6942] OBJECTDEFS, input_cp2k_dft.F, xc_derivatives.F,
	  xc_lyp_adiabatic.F, xc_xbecke88_long_range.F,
	  xc_xbecke88_lr_adiabatic.F: Towards MCY3 sic-hybrid: Added scaled
	  B88 long-range functional. Thats it. regtests to follow

2008-02-01 13:42  tlaino

	* [r6941] lib/collocate_fast.F, lib/ctrig.F, lib/fast.F,
	  lib/fft_lib.F, lib/fftacml_lib.F, lib/fftessl_lib.F,
	  lib/fftmkl_lib.F, lib/fftpre.F, lib/fftrot.F, lib/fftsci_lib.F,
	  lib/fftsg_lib.F, lib/fftstp.F, lib/fftw2_lib.F, lib/fftw3_lib.F,
	  lib/integrate_fast.F, lib/mltfftsg_tools.F: prettifying also the
	  lib source files..

2008-02-01 13:01  tlaino

	* [r6940] OBJECTDEFS, dynamical_coeff_methods.F,
	  dynamical_coeff_types.F, integrator.F: some splitting and getting
	  ready to use the dyn_coeff_type also for other purposes..

2008-02-01 09:44  vondele

	* [r6939] hartree_local_2centers.F, hartree_local_3centers.F,
	  hartree_local_methods.F, qs_modify_pab_block.F,
	  scp_hartree_1center.F: updated prettify script parses these files
	  as well.

2008-01-31 23:13  tlaino

	* [r6937] qmmm_gpw_energy.F: bug fix: this timeset/timestop needs a
	  different tag

2008-01-31 22:59  tlaino

	* [r6936] atomic_kind_types.F, hartree_local_types.F,
	  kg_diis_types.F, qs_collocate_density.F, qs_ks_scp_methods.F,
	  soft_basis_set.F: let's use everywhere routineP instead of
	  routineN in CPP macros.. the number of arguments
	  must include at least the failure_level.. one may want possibly
	  to use it with a different
	  failure_level.. all the rest 'routineP,error,failure' IMO can
	  go..

2008-01-31 22:54  vondele

	* [r6935] cp_cfm_basic_linalg.F, cp_cfm_types.F,
	  cp_fm_basic_linalg.F, cp_fm_cholesky.F, cp_fm_diag.F,
	  cp_fm_types.F, cp_sm_fm_interactions.F, cube_utils.F,
	  ewald_pw_types.F, hartree_local_methods.F, kg_density.F,
	  kg_diis_methods.F, kg_energy.F, kg_gpw_collocate_den.F,
	  kg_gpw_fm_mol_utils.F, kg_intra.F, kg_scf.F, lowdin.F,
	  mulliken.F, preconditioner.F, pw_grids.F, pw_types.F,
	  qmmm_gpw_energy.F, qs_collocate_density.F, qs_conductivity.F,
	  qs_gapw_densities.F, qs_initial_guess.F,
	  qs_integrate_potential.F, qs_ks_atom.F, qs_ks_methods.F,
	  qs_linres_epr_atom_current.F, qs_linres_epr_current.F,
	  qs_linres_epr_utils.F, qs_linres_nmr_atom_current.F,
	  qs_linres_nmr_current.F, qs_linres_nmr_utils.F,
	  qs_linres_types.F, qs_loc_utils.F, qs_localization_methods.F,
	  qs_mo_methods.F, qs_ot.F, qs_ot_eigensolver.F, qs_ot_minimizer.F,
	  qs_rho0_ggrid.F, qs_rho0_methods.F, qs_rho_atom_methods.F,
	  qs_scf.F, qs_scf_methods.F, realspace_grid_types.F,
	  realspace_task_selection.F, scp_density_methods.F,
	  sparse_matrix_types.F, whittaker.F, xas_tp_scf.F: switch more
	  timeset to use routineN

2008-01-31 22:25  vondele

	* [r6934] qs_ot.F: cosmetics

2008-01-31 22:16  vondele

	* [r6933] csvr_system_dynamics.F, extended_system_dynamics.F,
	  kg_energy.F, qs_loc_methods.F, sparse_matrix_types.F: use
	  routineN instead of routineP in timeset.

2008-01-31 22:10  vondele

	* [r6932] hartree_local_types.F, kg_diis_methods.F,
	  kg_diis_types.F, kg_gpw_fm_mol_utils.F, mc_types.F,
	  qs_collocate_density.F, qs_core_hamiltonian.F, qs_ks_methods.F,
	  qs_ks_scp_methods.F, qs_linres_epr_atom_current.F,
	  qs_linres_nmr_atom_current.F, qs_linres_types.F,
	  qs_local_rho_types.F, qs_mo_types.F, qs_oce_methods.F,
	  qs_rho0_ggrid.F, qs_vxc_atom.F, sparse_matrix_output.F: use
	  routineP instead on routineN in CPPostcondition/CPPrecondition.
	  At this point it would make sense to have just a single argument
	  in CPPostcondition (just the condition),
	  the others are almost always
	  'cp_failure_level,routineP,error,failure'

2008-01-31 21:34  tlaino

	* [r6931] ai_coulomb.F, ai_kinetic.F, ai_overlap_new.F,
	  ai_overlap_ppl.F, ai_verfc.F, atomic_charges.F, cell_types.F,
	  cp_cfm_basic_linalg.F, cp_files.F, cp_fm_basic_linalg.F,
	  cp_fm_diag.F, distribution_methods.F, external_potential_types.F,
	  fist_environment.F, fist_nonbond_force.F,
	  four_center_integrals.F, gamma.F, hartree_local_2centers.F,
	  hartree_local_3centers.F, hartree_local_methods.F,
	  hartree_local_types.F, kg_core.F, kg_diis_types.F,
	  kg_environment.F, kg_gpw_fm_mol_types.F, kg_gpw_fm_mol_utils.F,
	  kg_neighbor_lists.F, mathlib.F, mc_control.F, mc_coordinates.F,
	  mc_ensembles.F, mc_ge_moves.F, mc_misc.F, mc_move_control.F,
	  mc_moves.F, mc_types.F, mixed_environment.F,
	  molecule_types_new.F, orbital_pointers.F,
	  orbital_transformation_matrices.F, particle_types.F,
	  paw_proj_set_types.F, ps_wavelet_util.F, qs_core_energies.F,
	  qs_gapw_densities.F, qs_grid_atom.F, qs_interactions.F,
	  qs_ks_atom.F, qs_ks_methods.F, qs_linres_types.F,
	  qs_local_rho_types.F, qs_mo_methods.F, qs_neighbor_list_types.F,
	  qs_neighbor_lists.F, qs_oce_methods.F, qs_oce_types.F, qs_ot.F,
	  qs_ot_scf.F, qs_overlap.F, qs_rho0_methods.F, qs_rho0_types.F,
	  qs_rho_atom_methods.F, qs_rho_atom_types.F, qs_vxc_atom.F,
	  scp_energy.F, scp_environment.F, scp_hartree_1center.F,
	  whittaker.F: Few more routine names sync.. the prettifier fails
	  in prettfying the following
	  sources (at least.. possibly more): hartree_local_2centers.F,
	  hartree_local_3centers.F,
	  hartree_local_methods.F, scp_hartree_1center.F (reason for the
	  failure in prettifying: UNKNOWN).

2008-01-31 17:38  tlaino

	* [r6929] cell_types.F, cp_cfm_types.F, cp_sm_fm_interactions.F,
	  cube_utils.F, fist_energy_types.F, gaussian_gridlevels.F,
	  kg_density.F, kg_energy.F, kg_energy_types.F, kg_force.F,
	  kg_force_types.F, kg_intra.F, kg_kxc.F, kg_ppl.F, lebedev.F,
	  mixed_energy_types.F, orbital_symbols.F, qs_collocate_density.F,
	  qs_energy.F, qs_energy_types.F, qs_force_types.F, qs_grid_atom.F,
	  qs_integrate_potential.F, qs_ks_methods.F, qs_oce_types.F,
	  qs_util.F, scp_density_methods.F, scp_energy.F,
	  scp_energy_types.F, scp_force_types.F, sparse_matrix_types.F:
	  getting rid of few more non-standard ways of defining routine
	  name..

2008-01-31 17:22  vondele

	* [r6928] beta_gamma_psi.F, cp2k_runs.F, cp_linked_list_3d_r.F,
	  cp_linked_list_char.F, cp_linked_list_fm.F, cp_linked_list_int.F,
	  cp_linked_list_logical.F, cp_linked_list_pw.F,
	  cp_linked_list_real.F, cp_linked_list_rs.F, cp_linked_list_sm.F,
	  cp_linked_list_val.F, cp_linked_list_xc_deriv.F, cp_parser.F,
	  dg_rho0_types.F, eip_silicon.F, f77_blas_extra.F,
	  f77_blas_generic.F, f77_blas_netlib.F, four_center_integrals.F,
	  fparser.F, input_keyword_types.F, libint_wrapper.F,
	  library_tests.F, linear_systems.F, ps_wavelet_fft3d.F,
	  qs_collocate_density.F, qs_dftb_matrices.F,
	  qs_integrate_potential.F, qs_linres_epr_bind0.F,
	  qs_linres_nmr_current.F, qs_linres_nmr_shift.F, qs_ot.F,
	  scf_control_types.F, scp_energy.F, semi_empirical_integrals.F,
	  semi_empirical_parameters.F: new prettify script (Fawzi) now
	  deals correctly with all sources. A 'make pretty' target has been
	  added to the Makefile.

2008-01-31 16:52  jgh

	* [r6927] semi_empirical_integrals.F, semi_empirical_parameters.F,
	  semi_empirical_utils.F: A few updates for PM6/NDDO

2008-01-31 11:29  tlaino

	* [r6922] semi_empirical_parameters.F: cosmetics and added few
	  regtests for PM6

2008-01-31 09:02  mguidon

	* [r6920] four_center_integrals.F, qs_ks_methods.F: Towards MCY3
	  sic-hybrid: Make it MD-able, i.e. scale HF forces

2008-01-30 22:15  tlaino

	* [r6919] semi_empirical_parameters.F: restoring the original
	  format.. (this kind of formats should be kept through the
	  prettifier)

2008-01-30 20:15  tlaino

	* [r6918] fist_debug.F, integrator.F, md_energies.F: few bug fixes
	  for NAG pdbg

2008-01-30 20:15  tlaino

	* [r6917] xc_lyp_adiabatic.F: just to keep some order..

2008-01-30 18:56  jgh

	* [r6916] qs_environment.F, semi_empirical_integrals.F,
	  semi_empirical_parameters.F: A further step towards NDDO/PM6

2008-01-30 16:14  vondele

	* [r6914] dgs.F: bug fix for the case of distributed grids and DFTB

2008-01-30 15:17  mguidon

	* [r6912] four_center_integrals.F: Remove stupid code line (thanks
	  to teo)

2008-01-30 15:05  fawzi

	* [r6911] cp2k_shell.F: more commands, improved asyncrhonous
	  execution, reduced accuracy (for intel compiler)

2008-01-30 13:38  mguidon

	* [r6909] qs_ks_methods.F, xc_adiabatic_methods.F: Clean up and bug
	  fix

2008-01-30 12:34  mguidon

	* [r6908] xc_lyp_adiabatic.F: single precision issue

2008-01-30 12:30  mguidon

	* [r6907] OBJECTDEFS, four_center_integrals.F, input_constants.F,
	  input_cp2k_dft.F, input_cp2k_hfx.F, libint_interface.F,
	  qs_ks_methods.F, xc_adiabatic_methods.F, xc_lyp_adiabatic.F:
	  Towards MCY3 sic-hybrid: Glued everything together

2008-01-28 20:36  tlaino

	* [r6904] cp_output_handling.F, geo_opt.F, input_cp2k_motion.F: bug
	  fix

2008-01-28 16:13  tlaino

	* [r6903] atomic_kind_types.F, basis_set_types.F,
	  external_potential_types.F, paw_proj_set_types.F,
	  qmmm_se_energy.F, qmmm_se_forces.F, qs_grid_atom.F,
	  qs_harmonics_atom.F, semi_empirical_parameters.F,
	  semi_empirical_types.F, semi_empirical_utils.F, soft_basis_set.F,
	  topology_coordinate_util.F, xas_env_types.F, xas_methods.F: PM6
	  atomic parameters (thanks to Samuele Giani). Propagating error
	  also into
	  more allocate/deallocate subroutine.

2008-01-28 12:13  tlaino

	* [r6902] cg_optimizer.F, cg_utils.F, dimer_types.F, dimer_utils.F,
	  input_cp2k.F, input_cp2k_check.F, input_cp2k_motion.F: Restart
	  for the Dimer Method (restarting the dimer vector orientation)

2008-01-27 17:00  tlaino

	* [r6899] xc_lyp_adiabatic.F, xc_xbecke88_long_range.F: DBL ->
	  REAL(.. , KIND=dp) . Of course in the last commit message
	  "getting rid" -> "getting ready" ( ;-) sorry about my dyslexia)

2008-01-27 16:35  tlaino

	* [r6898] OBJECTDEFS, ai_overlap.F, cp2k_units.F, cp_fm_struct.F,
	  dft_plus_u.F, environment.F, ewald_environment_types.F, fermi.F,
	  input_cp2k_rsgrid.F, integrator.F, kg_environment_methods.F,
	  kg_gpw_pw_env_methods.F, kg_rspw_methods.F, libint_interface.F,
	  message_passing.F, qmmm_se_energy.F, qs_dftb_coulomb.F,
	  qs_environment.F, qs_linres_epr_current.F, qs_rho0_ggrid.F,
	  realspace_grid_types.F, realspace_task_selection.F, scp_debug.F,
	  scp_dispersion.F, scp_scf.F, semi_empirical_int_ana.F,
	  semi_empirical_integrals.F, semi_empirical_utils.F, spme.F,
	  task_list_methods.F, task_list_types.F, xc_lyp_adiabatic.F:
	  monthly cleaning.. getting rid to the full source cleaning
	  planned in 1 week.
	  Prettified source code and, as usual, moved to the Attic not
	  compiled or
	  compiled but never USEd modules.

2008-01-27 14:20  tlaino

	* [r6897] qs_ks_scp_methods.F, qs_ks_scp_types.F,
	  realspace_task_selection.F, scp_coeff_types.F, scp_debug.F,
	  scp_density_methods.F, scp_diis_utils.F, scp_dispersion.F,
	  scp_energy.F, scp_energy_types.F, scp_environment.F,
	  scp_environment_methods.F, scp_environment_types.F,
	  scp_force_types.F, scp_hartree_1center.F, scp_rho_methods.F,
	  scp_rho_types.F, scp_rspw_methods.F, scp_rspw_types.F, scp_scf.F:
	  Updating 2007 -> 2008

2008-01-27 14:20  tlaino

	* [r6896] cp2k_shell.F: uniforming to the general rule of having
	  module/program name equal to the
	  file name

2008-01-27 10:49  krack

	* [r6895] dft_plus_u.F: previous change breaks doxygen/latex, now
	  cpp and doxygen do not complain

2008-01-26 20:30  tlaino

	* [r6894] bsse.F: bug fix

2008-01-26 19:26  tlaino

	* [r6893] bsse.F, cp_iter_types.F, input_cp2k.F,
	  input_cp2k_check.F, input_cp2k_dft.F, input_cp2k_restarts.F:
	  Restart for BSSE runs + plus 2 new regtests (BSSE restart)

2008-01-26 15:15  tlaino

	* [r6892] cp_output_handling.F, input_section_types.F: bug fix for
	  backup of print_keys active at different iteration levels during
	  the
	  same run (regtest added).

2008-01-26 14:31  tlaino

	* [r6891] dft_plus_u.F: remove white space after // at the end of
	  the comment line to make also CPP happy about CP2K!

2008-01-25 21:42  tlaino

	* [r6890] cp_linked_list_rs.F: reset to the original..

2008-01-25 21:28  cjmundy

	* [r6889] OBJECTDEFS, atomic_kind_types.F, cp_control_types.F,
	  cp_control_utils.F, cp_linked_list_rs.F, force_env_methods.F,
	  hartree_local_2centers.F, input_cp2k_dft.F, input_cp2k_subsys.F,
	  pw_env_methods.F, qs_energy.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_force.F, qs_ks_methods.F,
	  qs_ks_scp_methods.F, qs_ks_scp_types.F, qs_ot.F,
	  qs_ot_eigensolver.F, qs_ot_minimizer.F, qs_ot_scf.F, qs_scf.F,
	  scp_coeff_types.F, scp_debug.F, scp_density_methods.F,
	  scp_diis_utils.F, scp_dispersion.F, scp_energy.F,
	  scp_energy_types.F, scp_environment.F, scp_environment_methods.F,
	  scp_environment_types.F, scp_force_types.F,
	  scp_hartree_1center.F, scp_rho_methods.F, scp_rho_types.F,
	  scp_rspw_methods.F, scp_rspw_types.F, scp_scf.F: Initial commit
	  of the Self-consitent Polarization (SCP) method that should
	  sit on top of CP2K's force fields. Now is hooked up with QS.
	  Dispersion
	  corrections in the making. Regtests to come.

2008-01-25 16:52  tlaino

	* [r6888] environment.F: typo

2008-01-25 16:37  tlaino

	* [r6887] environment.F, global_types.F, input_cp2k_subsys.F,
	  topology_input.F: cleaning globenv (we don't need project_name in
	  it). Changing also the
	  behavior of the coord_file_name and conn_file_name.. when cp2k
	  tries to read
	  them they must be present in the input (otherwise an error pops
	  up).

2008-01-25 16:00  tlaino

	* [r6886] mc_misc.F: Doing an ENERGY_FORCE also for FIST. MC should
	  seriously be re-written..
	  it wastes an incredibly amount of time in the IO routines. Note:
	  since few
	  recent commits one of the regtests of MC (GEMC_swap) may fail
	  with NAG/sdbg because the
	  amount of time spent in that routine is increased enourmously
	  without any
	  clear reason.. the code looks clean (at valgrind).. Mostly sure
	  is a problem of how NAG
	  handles enormous amount of allocation/deallocation (the first are
	  very fast
	  and they get slower and slower.. sigh..) Anyway those
	  alloc/dealloc should be
	  avoided.. we don't need to dump all the time an input on the file
	  and then
	  re-read it..

2008-01-25 08:23  jgh

	* [r6885] atomic_kind_types.F, cp_control_utils.F, header.F,
	  input_constants.F, input_cp2k_dft.F, nddo_methods.F,
	  qmmm_se_energy.F, qmmm_se_forces.F, qs_environment.F,
	  qs_semi_empirical_hamiltonian.F, semi_empirical_int_ana.F,
	  semi_empirical_integrals.F, semi_empirical_parameters.F,
	  semi_empirical_types.F, semi_empirical_utils.F: Prepare for new
	  NDDO parametrizations

2008-01-24 19:12  tlaino

	* [r6884] dimer_methods.F: bug fix: cleaning the spurious
	  translational components..

2008-01-24 18:20  tlaino

	* [r6883] input_cp2k_dft.F, qs_environment.F: making TDDFPT section
	  required

2008-01-24 15:57  tlaino

	* [r6881] OBJECTDEFS, cp_iter_types.F, cp_log_handling.F,
	  cp_output_handling.F, pw_spline_utils.F: splitting
	  iteration_types and introducing a further control when adding
	  iteration levels..

2008-01-24 12:33  mguidon

	* [r6880] four_center_integrals.F, input_constants.F,
	  input_cp2k_dft.F, qs_ks_methods.F, qs_vxc_atom.F,
	  sparse_matrix_types.F, x_hf.F, xc_atom.F: Towards MCY3
	  sic-hybrid: Implement scaling of xc-potential (GPW/GAPW). Keep
	  local copy of Fock-Matrix before adding to Kohn-Sham matrix

2008-01-24 00:53  tlaino

	* [r6878] cp2k_runs.F, cp_log_handling.F, cp_output_handling.F,
	  ep_methods.F, f77_int_low.F, geo_opt.F, gopt_f_methods.F,
	  input_cp2k.F, input_cp2k_colvar.F, input_cp2k_dft.F,
	  input_cp2k_distribution.F, input_cp2k_eip.F,
	  input_cp2k_force_eval.F, input_cp2k_free_energy.F,
	  input_cp2k_hfx.F, input_cp2k_mm.F, input_cp2k_motion.F,
	  input_cp2k_poisson.F, input_cp2k_qmmm.F, input_cp2k_resp.F,
	  input_cp2k_vib.F, md.F, md_energies.F, md_run.F, metadynamics.F,
	  neb_methods.F, pw_spline_utils.F, qs_energy.F, qs_loc_methods.F,
	  qs_scf.F, replica_methods.F, replica_types.F, xas_tp_scf.F:
	  Converting the EACH keyword of the print_key sections into a
	  section and
	  specifying a more easy to use way for the iteration levels. The
	  section
	  EACH constains several keywords each attached to a specific each
	  iteration
	  level (for example the keyword MD that maps the steps of the MD,
	  and so on).
	  This should make more user-friendly how to decide the frequency
	  of a print
	  for each print_key..
	  fixed a bug in the routine deciding if the present iteration
	  level was the
	  right one to print (i.e. in the old version very weird behavior
	  with the
	  keyword EACH was possible). Now it should show the right
	  behavior.
	  Regtests have been properly adapted.
	  Moreover the iteration_info has been fully made consistent with
	  retain/release.
	  This makes impossible (gives an error at run time) to create
	  iteration levels and
	  destroy them randomly or even keep them allocated. They must be
	  destroyed in the
	  inverse order they are created. When adding a new iteration level
	  remember to update also the create_print_key_section properly (if
	  not so a
	  runtime error will pop up..).
	  RESTART keywords have been also specified with the
	  add_last_numeric specification
	  (this was essentially the behavior we had so far, though induced
	  by the bug
	  present in the code, much more clean now).

2008-01-23 16:52  jgh

	* [r6876] sto_ng.F: STO-nG parameters for 6s-7i functions

2008-01-23 14:55  tlaino

	* [r6875] cp_output_handling.F, input_constants.F, input_cp2k.F,
	  input_cp2k_colvar.F, input_cp2k_dft.F, input_cp2k_distribution.F,
	  input_cp2k_force_eval.F, input_cp2k_free_energy.F,
	  input_cp2k_hfx.F, input_cp2k_motion.F, input_cp2k_poisson.F,
	  input_cp2k_qmmm.F, input_cp2k_resp.F, input_cp2k_vib.F: add_last
	  is just an integer.. converting and cleaning for add_last..

2008-01-23 13:04  tlaino

	* [r6872] cp_error_handling.F, cp_log_handling.F,
	  cp_output_handling.F, memory_utilities.F: getting rid of the
	  limitation on the size of the iteration_level and deleting
	  unuseful subroutine.. prettify

2008-01-23 13:04  vondele

	* [r6871] cp_sm_fm_interactions.F: fix a memory leak for tiny
	  systems on a large number of CPUs

2008-01-23 12:53  vondele

	* [r6870] cp_fm_struct.F: turn a warning into a failure, and
	  collect some info if this happens again.

2008-01-23 11:24  mguidon

	* [r6868] four_center_integrals.F, input_constants.F,
	  input_cp2k_hfx.F, libint_interface.F, x_hf.F: Towards MCY3
	  sic-hybrid: Enable mixed Gaussian/Longrange Hartree-Fock
	  calculations

2008-01-23 07:54  vondele

	* [r6867] qs_collocate_density.F, qs_linres_epr_current.F,
	  qs_linres_nmr_current.F: small cleanup/speedup (Matt)

2008-01-22 22:48  tlaino

	* [r6866] bfgs_optimizer.F, cg_optimizer.F, cp_lbfgs_geo.F,
	  geo_opt.F: re-grouping the iteration levels for GEO_OPT

2008-01-22 22:48  tlaino

	* [r6865] cp_output_handling.F: added a LOG_PRINT_KEY keyword to
	  the print_key section

2008-01-22 16:35  tlaino

	* [r6862] xc_lyp_adiabatic.F: single precision issue

2008-01-22 16:25  mguidon

	* [r6860] OBJECTDEFS, input_cp2k_dft.F, xc_derivatives.F, xc_lyp.F,
	  xc_lyp_adiabatic.F: Towards MCY3 sic-hybrid: Prepare CP2K for
	  adiabatic LYP functional. Bug fix in scaled lsd-LYP -> reset 1
	  regtest.

2008-01-22 15:40  tlaino

	* [r6859] gopt_f_methods.F: cleaning

2008-01-22 15:27  vondele

	* [r6858] kg_rspw_methods.F, pw_env_methods.F,
	  qs_collocate_density.F, qs_integrate_potential.F: fix a bug with
	  ghost atoms as pointed out by Matt

2008-01-22 14:46  tlaino

	* [r6857] cg_optimizer.F, cg_utils.F, dimer_methods.F,
	  dimer_types.F, dimer_utils.F, gopt_f_methods.F: Dimer Method
	  working with Conjugate Gradients. Added 1 regtest. (Luca Bellucci
	  and Teo)

2008-01-22 13:04  vondele

	* [r6855] qs_collocate_density.F, qs_integrate_potential.F,
	  qs_linres_epr_current.F, qs_linres_nmr_current.F,
	  realspace_task_selection.F, task_list_methods.F: also sort tasks
	  in the serial case, reset a large number or regtests

2008-01-22 10:51  tlaino

	* [r6853] xc_xbecke88_long_range.F: single precision issue

2008-01-22 10:23  mguidon

	* [r6852] four_center_integrals.F, input_constants.F,
	  input_cp2k_hfx.F, libint_interface.F, qs_ks_methods.F, qs_scf.F:
	  Towards MCY3 sic-hybrid: Enable Gaussian interaction potential in
	  two electron integrals

2008-01-21 22:17  tlaino

	* [r6851] cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F: bug fix in parallel

2008-01-21 20:10  vondele

	* [r6850] qs_collocate_density.F, qs_integrate_potential.F,
	  qs_linres_epr_current.F, qs_linres_nmr_current.F,
	  realspace_task_selection.F, task_list_methods.F: Sort tasks with
	  respect to grid levels (some cache related speedup) and fix a
	  buglet in realspace_task_selection.

2008-01-21 16:31  mguidon

	* [r6849] four_center_integrals.F, qs_ks_methods.F, x_hf.F: Bug fix
	  parallel + removing stupid call from previous commit

2008-01-21 16:27  tlaino

	* [r6848] cp2k_shell.F: prettify

2008-01-21 16:26  tlaino

	* [r6847] cp_files.F: bug fix: compilers may complain that unit is
	  not attached..

2008-01-21 16:26  tlaino

	* [r6846] input_cp2k_subsys.F: typo

2008-01-21 14:57  mguidon

	* [r6843] four_center_integrals.F, input_cp2k_hfx.F,
	  qs_environment_types.F, qs_ks_methods.F, x_hf.F: Towards MCY3
	  sic-hybrid: Enable multiple x_hf envs

2008-01-21 14:48  fawzi

	* [r6841] cp2k_shell.F: first version of cp2k interactive shell
	  (input control not yet in)

2008-01-21 14:47  fawzi

	* [r6840] cp_files.F: correct eof iostat on g95

2008-01-21 14:45  fawzi

	* [r6839] cp_error_handling.F: better error message

2008-01-21 11:27  vondele

	* [r6838] realspace_grid_types.F: increase tolerance for check

2008-01-21 11:14  tlaino

	* [r6837] input_cp2k_motion.F, md_util.F: added a print_key for COM
	  and cleaned the printed of the COM info during an MD

2008-01-21 11:13  tlaino

	* [r6836] qs_scf_post.F: bug fix

2008-01-21 09:22  krack

	* [r6835] qs_loc_control.F: bug fix: missing if clause added for
	  parallel runs

2008-01-21 02:08  tlaino

	* [r6834] force_field_types.F, force_fields.F, force_fields_all.F,
	  force_fields_input.F, input_constants.F, input_cp2k_mm.F:
	  cleaning and bug fix a possible problem when checking the
	  existence of the
	  FF parameter file. Making more consistent the parmtype and
	  parameter_file_name
	  in the input. prettify!

2008-01-20 23:25  tlaino

	* [r6833] bfgs_optimizer.F, cg_optimizer.F, cg_utils.F,
	  cp_lbfgs_geo.F, dimer_methods.F, dimer_types.F,
	  gopt_f77_methods.F, gopt_f_methods.F, gopt_f_types.F,
	  gopt_param_types.F, input_constants.F, input_cp2k_dft.F,
	  input_cp2k_motion.F, qs_linres_methods.F, qs_linres_module.F,
	  qs_ot_scf.F, qs_p_env_methods.F: Dimer Method: first version
	  working with SD. Cleaning and reorganization of the
	  CG section, gopt_para_type. Getting rid of useless variables.
	  Introduced the
	  possibility to have different kind of LS (still not fully
	  implemented). Added
	  1 regtest for Dimer Method with SD. Common message to all geo_opt
	  methods in case
	  of non-convergence. Prettifying.

2008-01-20 10:23  tlaino

	* [r6832] bfgs_optimizer.F, input_cp2k_motion.F: bug fix for
	  HESSIAN print_key (BFGS). Added 2 regtests.

2008-01-19 20:28  tlaino

	* [r6831] OBJECTDEFS, bfgs_optimizer.F, cg_optimizer.F, cg_utils.F,
	  cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F, dimer_methods.F, dimer_types.F,
	  dimer_utils.F, eip_environment.F, fist_environment.F, geo_opt.F,
	  gopt_f77_methods.F, gopt_f77_methods.h, gopt_f_methods.F,
	  gopt_f_types.F, gopt_param_types.F, input_constants.F,
	  input_cp2k_motion.F, particle_types.F: Yet another step towards
	  the Dimer Method. Moreover geometry optimizers are
	  now allowed to call each others recursively.. some splitting of
	  files in a more
	  logical way.. cleaning and prettifying.. (Luca Bellucci and Teo)

2008-01-18 20:24  vondele

	* [r6830] realspace_grid_types.F: print more digits, update keyword

2008-01-18 18:54  tlaino

	* [r6829] OBJECTDEFS, bfgs_optimizer.F, cg_optimizer.F,
	  cp_lbfgs_geo.F, dimer_methods.F, dimer_types.F, geo_opt.F,
	  gopt_f77_methods.F, gopt_f77_methods.h, gopt_f_methods.F,
	  gopt_f_types.F: splitting lbfgs from geo_opt module. Introducing
	  a common header for geometry
	  optimizations. Introducing a cp_rot_opt for dimer method. Several
	  other adjustments.
	  Prettifying on the way to the dimer method (Luca Bellucci & Teo)

2008-01-18 15:43  krack

	* [r6828] cp2k_units.F, fparser.F, input_cp2k_subsys.F,
	  integrator.F, message_passing.F: some blanks removed

2008-01-18 14:35  tlaino

	* [r6827] bfgs_optimizer.F, cg_optimizer.F,
	  cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F, geo_opt.F, gopt_f_types.F: bug fixing
	  the hardcoded reference to GEO_OPT.. it must be flexible indeed..
	  few
	  more structures useful for dimer (Luca Bellucci e Teodoro Laino,
	  even if not mentioned
	  in the future is implicit that the Dimer Method is mainly
	  controlled by Luca).

2008-01-18 13:46  tlaino

	* [r6826] OBJECTDEFS, bfgs_optimizer.F, cg_optimizer.F,
	  cp2k_runs.F, cp_lbfgs_optimizer__nametype1_.instantiation,
	  cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F, dimer_methods.F, dimer_types.F,
	  geo_opt.F, gopt_f77_methods.F, gopt_f77_methods.h,
	  gopt_f_methods.F, gopt_f_types.F, gopt_param_types.F,
	  input_constants.F, input_cp2k_motion.F: more on dimer method..
	  not yet there...

2008-01-18 12:53  krack

	* [r6825] atomic_kind_types.F, dft_plus_u.F: improved Doxygen style
	  for example routines (details follow by mail)

2008-01-18 10:27  vondele

	* [r6824] qs_environment_methods.F, task_list_methods.F: improve
	  the load balancing using a task cost model

2008-01-17 15:52  vondele

	* [r6823] qs_linres_epr_current.F, qs_linres_nmr_current.F,
	  realspace_task_selection.F, task_list_methods.F: add an
	  additional load-balancing step to rs_get_my_tasks, further
	  improving scalability (Matt Watkins and Joost).

2008-01-16 22:18  tlaino

	* [r6822] dgs.F, ewald_pw_types.F, input_cp2k.F, pw_grid_info.F,
	  pw_grids.F: bug fix for fft_usage for FIST, bug fix in
	  pw_grid_setup_init (typo bug), clarifying
	  input keyword. Prettify. For more details about the bug see
	  http://groups.google.com/group/cp2k
	  message [CP2K:582] "cp2k chooses unsupported FFT grids". Thanks
	  to Axel for bug report

2008-01-16 20:59  vondele

	* [r6821] realspace_grid_types.F: tighter neighbor bound
	  calculation (2 CPUs are enough to distribute)

2008-01-16 20:43  vondele

	* [r6820] task_list_methods.F: bug fix the bug fix

2008-01-16 19:46  vondele

	* [r6819] task_list_methods.F: bug fix for nodes without tasks

2008-01-16 18:40  vondele

	* [r6818] qs_collocate_density.F, qs_integrate_potential.F,
	  qs_rho0_ggrid.F: some renaming of tasks into cores

2008-01-16 14:37  vondele

	* [r6817] input_cp2k_rsgrid.F, realspace_grid_types.F: add an
	  additional heuristic for deciding between distributed/replicated,
	  and made a parameter input-able

2008-01-16 13:20  mguidon

	* [r6815] input_cp2k_dft.F, xc_xbecke88_long_range.F: New hybrid
	  functional rCAM-B3LYP. See /QS/regtest-hybrid for usage

2008-01-16 13:09  vondele

	* [r6814] task_list_methods.F: fix a memory leak

2008-01-16 11:02  krack

	* [r6813] dft_plus_u.F: bug fix (thanks to NAG and Teo)

2008-01-16 10:24  krack

	* [r6812] atomic_kind_types.F: debug lines removed

2008-01-16 09:59  krack

	* [r6811] OBJECTDEFS, atomic_kind_types.F, bibliography.F,
	  cp_control_types.F, cp_control_utils.F, dft_plus_u.F,
	  input_cp2k_subsys.F, qs_energy_types.F, qs_environment.F,
	  qs_force.F, qs_ks_methods.F, qs_scf.F: * DFT+U method based on
	  Mulliken charges added
	  * New regtest directory with four new regtests for DFT+U method
	  added
	  * New header style readable by Doxygen introduced

2008-01-15 19:17  vondele

	* [r6810] OBJECTDEFS, kg_environment_methods.F,
	  qs_collocate_density.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_integrate_potential.F,
	  task_list_methods.F, task_list_types.F: generate
	  collocate/integrate task lists (QS) only once per ionic step

2008-01-15 19:14  vondele

	* [r6809] topology_constraint_util.F: remove debug statement

2008-01-15 19:00  tlaino

	* [r6808] topology_constraint_util.F: bug fix (bug reported by
	  Axel, see [CP2K:579] on google group).

2008-01-14 22:33  tlaino

	* [r6806] OBJECTDEFS, bfgs_optimizer.F, bibliography.F,
	  cg_optimizer.F, cp_lbfgs_optimizer__nametype1_.instantiation,
	  cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F, dimer_methods.F, dimer_types.F,
	  geo_opt.F, gopt_f_methods.F, gopt_f_types.F, gopt_param_types.F,
	  input_constants.F, input_cp2k_motion.F: Dimer Method to optimize
	  transition states (not yet fully working) [Luca Bellucci and
	  Teo].
	  Cleaning of the geo_opt types and splitting the content into
	  several indipendent files.
	  Final working version of the Dimer method in the next days.

2008-01-14 20:31  tlaino

	* [r6805] input_cp2k_rsgrid.F: bug fix

2008-01-14 19:20  vondele

	* [r6804] OBJECTDEFS, cp__el_name__pool_types.instantiation,
	  cp_control_types.F, cp_control_utils.F, cp_rs_pool_types.F,
	  ewald_environment_types.F, ewald_pw_types.F, input_constants.F,
	  input_cp2k.F, input_cp2k_dft.F, input_cp2k_poisson.F,
	  input_cp2k_rsgrid.F, kg_gpw_pw_env_methods.F, kg_rspw_methods.F,
	  library_tests.F, pme.F, pw_env_methods.F, qs_dftb_coulomb.F,
	  real_space_test.F, realspace_grid_types.F, spme.F: make the
	  rs_grid distribution input tunable (see
	  tests/QS/regtest-gpw-4/H2O-8.inp) for an example.

2008-01-14 12:20  vondele

	* [r6803] realspace_grid_types.F: remove some unused subroutines

2008-01-14 09:09  vondele

	* [r6802] input_cp2k_poisson.F: document that FFTSG is required for
	  the wavelet solver

2008-01-14 07:55  vondele

	* [r6800] realspace_grid_types.F: a somewhat cleaner approach to
	  avoid the overlapping boundary problem.

2008-01-13 09:50  tlaino

	* [r6799] qs_scf_post.F: bug fix (valgrind)

2008-01-12 21:10  tlaino

	* [r6798] OBJECTDEFS, environment.F, input_cp2k.F,
	  input_cp2k_force_eval.F, input_cp2k_vib.F, library_tests.F,
	  timings.F: cleaning the global section (deleting never used
	  keywords), assigning few more
	  supported_feature to keys/sections. Splitting the input_cp2k into
	  three files.
	  cosmetics.

2008-01-11 18:24  vondele

	* [r6797] qs_collocate_density.F, qs_integrate_potential.F,
	  qs_linres_epr_current.F, qs_linres_nmr_current.F,
	  realspace_task_selection.F: factor redistribute_matrix out of
	  rs_get_my_tasks

2008-01-11 17:09  tlaino

	* [r6796] cp_control_utils.F, input_constants.F,
	  input_cp2k_check.F, input_cp2k_dft.F, xc_derivatives.F: shortcuts
	  for B3LYP and PBE0 (added 2 regtests).

2008-01-11 15:15  tlaino

	* [r6795] memory_utilities.F: prettify

2008-01-11 14:52  tlaino

	* [r6794] memory_utilities.F, reallocate_1.f90, reallocate_2.f90,
	  reallocate_3.f90, reallocate_4.f90, reallocate_5.f90: my 2c to
	  keep down the entropy

2008-01-11 14:27  vondele

	* [r6793] realspace_grid_types.F: extra comment

2008-01-11 14:15  vondele

	* [r6792] realspace_grid_types.F: add a few more headers

2008-01-11 14:05  vondele

	* [r6791] qs_collocate_density.F, qs_integrate_potential.F,
	  qs_linres_epr_current.F, qs_linres_nmr_current.F,
	  qs_rho0_ggrid.F: remove more out-dated OMP statements

2008-01-11 13:33  tlaino

	* [r6790] qs_collocate_density.F: ... and keep the OMP version
	  still working

2008-01-11 13:20  vondele

	* [r6789] qs_collocate_density.F: remove debug

2008-01-11 12:05  vondele

	* [r6788] input_cp2k_dft.F, memory_utilities.F, message_passing.F,
	  pme_tools.F, qs_collocate_density.F, qs_integrate_potential.F,
	  qs_linres_epr_current.F, qs_linres_nmr_current.F,
	  qs_rho0_ggrid.F, real_space_test.F, realspace_grid_types.F,
	  realspace_task_selection.F: Full rewrite of the integrate and
	  collocate routines.
	  Now, distributed realspace grids are the default for QS as well,
	  leading to significant memory reduction and some speedup in
	  parallel.
	  Expect follow-up commits in this area and report problems.
	  Several regtests reset due to numerics.
	  (Matt Watkins and Joost)

2008-01-11 11:57  tlaino

	* [r6787] input_cp2k_dft.F: ... and of course deleting useless
	  keywords..

2008-01-11 11:31  tlaino

	* [r6786] OBJECTDEFS, cp_control_types.F, cp_control_utils.F,
	  input_cp2k_dft.F, qs_environment.F, qs_linres_epr_utils.F,
	  qs_linres_methods.F, qs_linres_module.F, qs_linres_nmr_utils.F,
	  qs_loc_control.F, qs_loc_methods.F, qs_loc_molecules.F,
	  qs_loc_types.F, qs_loc_utils.F, qs_localization.F, qs_scf_post.F,
	  xas_control.F, xas_methods.F, xas_tp_scf.F: Merging the two
	  localization modules (deleted the old ones and imported the
	  features present in the old one into the new one). Now there's
	  only 1 section
	  controlling the localization of the MOs (LOCALIZE). No regtests
	  resetted. Heavy
	  cleaning of the new localization module. Deleted old structures
	  and converted all
	  IO operations to the new input (direct print_key control).
	  Updated the regtests
	  with the new input. prettify.

2008-01-10 01:26  tlaino

	* [r6785] libint_interface.F, libint_wrapper.F: libint_wrapper also
	  for XLF v10.1. Expanding the documentation on how to use the
	  libint also for XLF v10.1. XLF v11 (still not available on our
	  IBM machine) should fully
	  support the ISO_C_BINDING.

2008-01-09 17:57  tlaino

	* [r6784] constraint_fxd.F, cp_subsys_methods.F,
	  input_cp2k_constraints.F, md.F, molecule_kind_types.F,
	  restraint.F, thermostat_mapping.F, topology.F,
	  topology_constraint_util.F, topology_input.F, topology_types.F:
	  Here it is: this commit enables the fixing of only 1 or more
	  atomic components
	  instead of the fully atomic position. The default is always fix
	  the full atomic
	  position (you can tune your choice with the keyword
	  COMPONENTS_TO_FIX). Added
	  few regtests and reset few more due to numerics after
	  reorganization of few instructions.

2008-01-09 14:47  mguidon

	* [r6783] OBJECTDEFS, four_center_integrals.F, input_constants.F,
	  input_cp2k_dft.F, input_cp2k_hfx.F, libint_interface.F, x_hf.F,
	  xc_derivatives.F, xc_xbecke88_long_range.F: Prepare cp2k for
	  long-range Becke88 and Hartree-Fock calculations with mixed
	  interaction potentials

2008-01-09 14:05  mguidon

	* [r6782] four_center_integrals.F: PGI misunderstood the latest
	  commit

2008-01-08 11:33  tlaino

	* [r6781] cp2k_runs.F, input_keyword_types.F,
	  input_section_types.F: colors for supported/unsupported
	  keywords/sections in the input reference (samuele giani)

2008-01-08 09:31  tlaino

	* [r6780] sort.f90, util.F: collecting common pieces of code

2008-01-07 19:57  vondele

	* [r6779] util.F: a sort for int_8

2008-01-07 16:02  mguidon

	* [r6777] four_center_integrals.F, x_hf_distribution_mc.F: Some NAG
	  issues

2008-01-07 14:48  krack

	* [r6776] atomic_kind_types.F: redundant code line removed

2008-01-07 14:43  tlaino

	* [r6775] cp2k.F, cp2k_info.F, cp2k_runs.F, cp_output_handling.F,
	  environment.F, farming_methods.F, four_center_integrals.F,
	  input_constants.F, input_cp2k.F, input_cp2k_check.F,
	  input_keyword_types.F, input_section_types.F, library_tests.F,
	  qs_debug.F, x_hf.F: Platform to get ready for a CP2K release.
	  Once a method (specified through sections/keywords)
	  is considered to be stable to be included in a CP2K release it's
	  enough to specify
	  for the keyword/section (supported_feature=.true., by default it
	  is false). If not, when
	  testing a release version of CP2K and one tries to access that
	  feature the program
	  will abort.
	  In the next days/weeks there will be few cleaning/setting for the
	  whole input sections
	  in such a way to be ready for the first release of CP2K.

2008-01-07 14:10  mguidon

	* [r6774] four_center_integrals.F: Prettify

2008-01-07 14:09  mguidon

	* [r6773] four_center_integrals.F, x_hf.F: NAG issue with bit
	  operators

2008-01-06 08:22  tlaino

	* [r6772] _el_typename__list_types.template,
	  cp__el_name__pool_types.template,
	  cp_array__nametype1__utils.template,
	  cp_lbfgs_optimizer__nametype1_.template,
	  cp_linked_list__nametype1_.template: adapt to 2008 also templates

2008-01-05 15:55  tlaino

	* [r6771] pw_grids.F: bug fix NAG sdbg (juerg)

2008-01-03 10:13  vondele

	* [r6770] ai_angmom.F, ai_coulomb.F, ai_derivatives.F,
	  ai_kinetic.F, ai_moments.F, ai_overlap.F, ai_overlap_new.F,
	  ai_overlap_ppl.F, ai_verfc.F, atomic_charges.F,
	  atomic_kind_list_types.F, atomic_kind_types.F, atoms_input.F,
	  barostat_types.F, basis_set_types.F, bessel_lib.F,
	  beta_gamma_psi.F, bfgs_optimizer.F, bibliography.F,
	  block_p_types.F, bsse.F, cell_types.F, cg_optimizer.F, cg_test.F,
	  colvar_methods.F, colvar_types.F, constraint.F, constraint_3x3.F,
	  constraint_4x6.F, constraint_clv.F, constraint_fxd.F,
	  constraint_util.F, convert_units.F, cp2k.F, cp2k_info.F,
	  cp2k_runs.F, cp2k_units.F, cp_array_i_utils.F,
	  cp_array_logical_utils.F, cp_array_r_utils.F, cp_array_utils.F,
	  cp_blacs_calls.F, cp_blacs_env.F, cp_cfm_basic_linalg.F,
	  cp_cfm_diag.F, cp_cfm_types.F, cp_control_types.F,
	  cp_control_utils.F, cp_ddapc.F, cp_ddapc_forces.F,
	  cp_ddapc_methods.F, cp_ddapc_types.F, cp_ddapc_util.F,
	  cp_error_handling.F, cp_files.F, cp_fm_basic_linalg.F,
	  cp_fm_cholesky.F, cp_fm_diag.F, cp_fm_pool_types.F,
	  cp_fm_struct.F, cp_fm_types.F, cp_fm_vect.F, cp_lbfgs.F,
	  cp_lbfgs_optimizer_gopt.F, cp_linked_list_3d_r.F,
	  cp_linked_list_char.F, cp_linked_list_fm.F, cp_linked_list_int.F,
	  cp_linked_list_logical.F, cp_linked_list_pw.F,
	  cp_linked_list_real.F, cp_linked_list_rs.F, cp_linked_list_sm.F,
	  cp_linked_list_val.F, cp_linked_list_xc_deriv.F,
	  cp_log_handling.F, cp_matrix_utils.F, cp_output_handling.F,
	  cp_para_env.F, cp_para_types.F, cp_parser.F, cp_result_types.F,
	  cp_rs_pool_types.F, cp_sm_fm_interactions.F, cp_sm_pool_types.F,
	  cp_sm_struct.F, cp_subsys_methods.F, cp_subsys_types.F,
	  cp_units.F, cpot_types.F, csvr_system_dynamics.F,
	  csvr_system_init.F, csvr_system_mapping.F, csvr_system_types.F,
	  csvr_system_utils.F, cube_utils.F, dg_rho0_types.F, dg_types.F,
	  dgs.F, distribution_1d_types.F, distribution_2d_types.F,
	  distribution_methods.F, distribution_optimize.F,
	  dynamical_coeff_types.F, eigenvalueproblems.F, eip_environment.F,
	  eip_environment_types.F, eip_main.F, eip_silicon.F,
	  environment.F, ep_methods.F, ep_qs_methods.F, ep_qs_types.F,
	  ep_types.F, erf_fn.F, et_coupling.F, et_coupling_types.F,
	  ewald_environment_types.F, ewald_pw_methods.F, ewald_pw_types.F,
	  ewald_spline_util.F, ewalds.F, ewalds_multipole.F,
	  extended_system_dynamics.F, extended_system_init.F,
	  extended_system_mapping.F, extended_system_types.F,
	  external_potential_types.F, f77_int_low.F, f77_interface.F,
	  farming_methods.F, farming_types.F, fermi.F, fft_tools.F,
	  fist_debug.F, fist_energy_types.F, fist_environment.F,
	  fist_environment_types.F, fist_force.F, fist_force_numer.F,
	  fist_intra_force.F, fist_main.F, fist_neighbor_list_control.F,
	  fist_neighbor_list_types.F, fist_neighbor_lists.F,
	  fist_nonbond_env_types.F, fist_nonbond_force.F,
	  force_env_methods.F, force_env_types.F, force_field_types.F,
	  force_fields.F, force_fields_all.F, force_fields_input.F,
	  force_fields_util.F, four_center_integrals.F, fp_methods.F,
	  fp_types.F, free_energy_methods.F, free_energy_types.F, gamma.F,
	  gaussian_gridlevels.F, geo_opt.F, global_types.F, gopt_f_types.F,
	  graphcon.F, harris_energy_types.F, harris_env_types.F,
	  harris_force.F, harris_force_types.F, harris_functional.F,
	  hartree_local_2centers.F, hartree_local_3centers.F,
	  hartree_local_methods.F, hartree_local_types.F, header.F,
	  input_constants.F, input_cp2k.F, input_cp2k_barostats.F,
	  input_cp2k_check.F, input_cp2k_colvar.F,
	  input_cp2k_constraints.F, input_cp2k_dft.F,
	  input_cp2k_distribution.F, input_cp2k_eip.F,
	  input_cp2k_free_energy.F, input_cp2k_hfx.F, input_cp2k_mm.F,
	  input_cp2k_motion.F, input_cp2k_poisson.F, input_cp2k_qmmm.F,
	  input_cp2k_resp.F, input_cp2k_restarts.F, input_cp2k_subsys.F,
	  input_cp2k_thermostats.F, input_enumeration_types.F,
	  input_keyword_types.F, input_parsing.F, input_section_types.F,
	  input_val_types.F, integrator.F, kahan_sum.F, kg_core.F,
	  kg_density.F, kg_diis_methods.F, kg_diis_types.F, kg_energy.F,
	  kg_energy_types.F, kg_energy_utils.F, kg_environment.F,
	  kg_environment_methods.F, kg_environment_types.F, kg_force.F,
	  kg_force_types.F, kg_gpw_collocate_den.F, kg_gpw_correction.F,
	  kg_gpw_fm_mol_methods.F, kg_gpw_fm_mol_types.F,
	  kg_gpw_fm_mol_utils.F, kg_gpw_pw_env_methods.F,
	  kg_gpw_pw_env_types.F, kg_gpw_wf_history.F, kg_intra.F, kg_kxc.F,
	  kg_main.F, kg_neighbor_lists.F, kg_ppl.F, kg_rho_methods.F,
	  kg_rho_types.F, kg_rspw_methods.F, kg_rspw_types.F, kg_scf.F,
	  kg_scf_post.F, kg_scf_types.F, kinds.F, lapack.F, lazy.F,
	  lebedev.F, lib/fft_lib.F, lib/fftacml_lib.F, lib/fftessl_lib.F,
	  lib/fftmkl_lib.F, lib/fftsci_lib.F, lib/fftsg_lib.F,
	  lib/fftw2_lib.F, lib/fftw3_lib.F, lib/mltfftsg.F,
	  libint_interface.F, libint_wrapper.F, library_tests.F,
	  linear_systems.F, lowdin.F, machine.F, machine_absoft.F,
	  machine_aix.F, machine_dec.F, machine_g95.F, machine_gfortran.F,
	  machine_intel.F, machine_irix.F, machine_nag.F, machine_pgi.F,
	  machine_sun.F, machine_sx.F, machine_t3e.F, machine_xt3.F,
	  manybody_eam.F, manybody_potential.F, manybody_tersoff.F,
	  mathconstants.F, mathlib.F, mc_control.F, mc_coordinates.F,
	  mc_ensembles.F, mc_environment_types.F, mc_ge_moves.F, mc_misc.F,
	  mc_move_control.F, mc_moves.F, mc_run.F, mc_types.F, md.F,
	  md_conserved_quantities.F, md_energies.F, md_environment_types.F,
	  md_run.F, md_util.F, memory_utilities.F, message_passing.F,
	  metadynamics.F, metadynamics_types.F, mixed_energy_types.F,
	  mixed_environment.F, mixed_environment_types.F, mixed_main.F,
	  mm_collocate_potential.F, mm_mapping_library.F, mod.header,
	  mol_force.F, mol_kind_new_list_types.F, mol_new_list_types.F,
	  molecular_states.F, molecule_kind_types.F, molecule_types_new.F,
	  moments_utils.F, mt_util.F, mulliken.F, multipole_types.F,
	  nddo_methods.F, neb_io.F, neb_md_utils.F, neb_methods.F,
	  neb_opt_utils.F, neb_types.F, neb_utils.F, orbital_pointers.F,
	  orbital_symbols.F, orbital_transformation_matrices.F,
	  pair_potential.F, pair_potential_types.F, pair_potential_util.F,
	  parallel_rng_types.F, particle_list_types.F, particle_types.F,
	  paw_proj_set_types.F, periodic_table.F, physcon.F,
	  pint_methods.F, pint_types.F, pme.F, pme_tools.F,
	  preconditioner.F, ps_wavelet_base.F, ps_wavelet_fft3d.F,
	  ps_wavelet_kernel.F, ps_wavelet_scaling_function.F,
	  ps_wavelet_types.F, ps_wavelet_util.F, pw_env_methods.F,
	  pw_env_types.F, pw_grid_info.F, pw_grid_types.F, pw_grids.F,
	  pw_poisson_methods.F, pw_poisson_types.F, pw_pool_types.F,
	  pw_spline_utils.F, pw_types.F, qmmm_elpot.F, qmmm_ff_fist.F,
	  qmmm_gaussian_data.F, qmmm_gaussian_init.F,
	  qmmm_gaussian_input.F, qmmm_gaussian_types.F, qmmm_gpw_energy.F,
	  qmmm_gpw_forces.F, qmmm_init.F, qmmm_links_methods.F,
	  qmmm_main.F, qmmm_per_elpot.F, qmmm_pw_grid.F, qmmm_se_energy.F,
	  qmmm_se_forces.F, qmmm_topology_util.F, qmmm_types.F,
	  qmmm_util.F, qs_all_potential.F, qs_charges_types.F,
	  qs_collocate_density.F, qs_conductivity.F, qs_core_energies.F,
	  qs_core_hamiltonian.F, qs_debug.F, qs_dftb_coulomb.F,
	  qs_dftb_dispersion.F, qs_dftb_matrices.F, qs_dftb_parameters.F,
	  qs_dftb_types.F, qs_dftb_utils.F, qs_diis.F, qs_diis_types.F,
	  qs_electric_field_gradient.F, qs_energy.F, qs_energy_types.F,
	  qs_environment.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_epr_hyp.F, qs_force.F,
	  qs_force_types.F, qs_gapw_densities.F, qs_grid_atom.F,
	  qs_harmonics_atom.F, qs_initial_guess.F,
	  qs_integrate_potential.F, qs_interactions.F,
	  qs_kpp1_env_methods.F, qs_kpp1_env_types.F, qs_ks_atom.F,
	  qs_ks_methods.F, qs_ks_qmmm_methods.F, qs_ks_qmmm_types.F,
	  qs_ks_types.F, qs_linres_epr_atom_current.F,
	  qs_linres_epr_bind0.F, qs_linres_epr_current.F,
	  qs_linres_epr_nablavks.F, qs_linres_epr_op.F,
	  qs_linres_epr_ownutils.F, qs_linres_epr_utils.F,
	  qs_linres_methods.F, qs_linres_module.F,
	  qs_linres_nmr_atom_current.F, qs_linres_nmr_current.F,
	  qs_linres_nmr_op.F, qs_linres_nmr_shift.F, qs_linres_nmr_utils.F,
	  qs_linres_types.F, qs_loc_control.F, qs_loc_methods.F,
	  qs_loc_types.F, qs_loc_utils.F, qs_local_rho_types.F,
	  qs_localization.F, qs_localization_methods.F, qs_main.F,
	  qs_matrix_pools.F, qs_mo_methods.F, qs_mo_types.F,
	  qs_modify_pab_block.F, qs_moments.F, qs_neighbor_list_types.F,
	  qs_neighbor_lists.F, qs_numerical_pressure.F, qs_oce_methods.F,
	  qs_oce_types.F, qs_operators_ao.F, qs_ot.F, qs_ot_eigensolver.F,
	  qs_ot_minimizer.F, qs_ot_scf.F, qs_outer_scf.F, qs_overlap.F,
	  qs_p_env_methods.F, qs_p_env_types.F, qs_p_sparse_psi.F,
	  qs_resp.F, qs_rho0_ggrid.F, qs_rho0_methods.F, qs_rho0_types.F,
	  qs_rho_atom_methods.F, qs_rho_atom_types.F, qs_rho_methods.F,
	  qs_rho_types.F, qs_scf.F, qs_scf_methods.F, qs_scf_post.F,
	  qs_scf_types.F, qs_semi_empirical_hamiltonian.F,
	  qs_tddfpt_eigensolver.F, qs_tddfpt_module.F, qs_tddfpt_types.F,
	  qs_tddfpt_utils.F, qs_util.F, qs_vxc_atom.F,
	  qs_wf_history_methods.F, qs_wf_history_types.F,
	  real_space_test.F, realspace_grid_cube.F, realspace_grid_types.F,
	  realspace_task_selection.F, reference_manager.F, reftraj_types.F,
	  reftraj_util.F, replica_methods.F, replica_types.F, restraint.F,
	  rmsd.F, s_square_methods.F, scf_control_types.F,
	  semi_empirical_int_ana.F, semi_empirical_integrals.F,
	  semi_empirical_parameters.F, semi_empirical_types.F,
	  semi_empirical_utils.F, shell_potential_types.F,
	  soft_basis_set.F, sparse_matrix_output.F, sparse_matrix_types.F,
	  spherical_harmonics.F, splines_methods.F, splines_types.F,
	  spme.F, sto_ng.F, string_table.F, string_utilities.F,
	  structure_factor_types.F, structure_factors.F, sub.header,
	  termination.F, thermostat_mapping.F, thermostat_methods.F,
	  thermostat_types.F, thermostat_utils.F, timings.F, topology.F,
	  topology_connectivity_util.F, topology_constraint_util.F,
	  topology_coordinate_util.F, topology_generate_util.F,
	  topology_gromos.F, topology_input.F, topology_pdb.F,
	  topology_psf.F, topology_types.F, topology_util.F,
	  topology_xyz.F, util.F, velocity_verlet_control.F,
	  vibrational_analysis.F, virial_methods.F, virial_types.F,
	  whittaker.F, wiener_process.F, x_hf.F,
	  x_hf_compression_methods.F, x_hf_distribution_mc.F,
	  xas_control.F, xas_env_types.F, xas_methods.F, xas_restart.F,
	  xas_tp_scf.F, xc.F, xc_atom.F, xc_cs1.F, xc_derivative_desc.F,
	  xc_derivative_set_types.F, xc_derivative_types.F,
	  xc_derivatives.F, xc_exchange_gga.F, xc_functionals_utilities.F,
	  xc_hcth.F, xc_ke_gga.F, xc_lyp.F, xc_optx.F, xc_pade.F, xc_pbe.F,
	  xc_perdew86.F, xc_perdew_wang.F, xc_perdew_zunger.F,
	  xc_pot_saop.F, xc_rho_cflags_types.F, xc_rho_set_types.F,
	  xc_tfw.F, xc_thomas_fermi.F, xc_tpss.F, xc_vwn.F, xc_xalpha.F,
	  xc_xbecke88.F, xc_xwpbe.F, xray_diffraction.F: adapt to 2008

2007-12-24 10:01  jgh

	* [r6768] pw_env_methods.F, pw_grids.F: Safeguard bug: parallel
	  runs with equal reference and comp. grids;
	  This may appear for MT Poisson solver with small cutoff
	  enhancement;
	  Changed 5 regtest to avoid triggering bug

2007-12-23 12:54  tlaino

	* [r6767] pw_types.F: bug fix from last commit on refactoring nr.6
	  : valgrind catch uninitialized integer.

2007-12-22 19:38  tlaino

	* [r6766] ps_wavelet_kernel.F: making prettifiable. Prettifying..

2007-12-22 18:58  tlaino

	* [r6765] input_keyword_types.F, neb_opt_utils.F: manual cleaning

2007-12-22 18:45  tlaino

	* [r6764] _el_typename__list_types.template,
	  cp__el_name__pool_types.template,
	  cp_array__nametype1__utils.template, cp_fm_pool_types.F,
	  cp_lbfgs_optimizer__nametype1_.template,
	  cp_linked_list__nametype1_.template, cp_linked_list_logical.F,
	  mol_new_list_types.F: Synchronizing templates and source files

2007-12-22 18:16  tlaino

	* [r6762] OBJECTDEFS, ai_angmom.F, ai_coulomb.F, ai_derivatives.F,
	  ai_kinetic.F, ai_nuclear.F, ai_overlap.F, ai_overlap3.F,
	  ai_overlap_k.F, ai_overlap_new.F, ai_overlap_ppl.F, ai_verfc.F,
	  ao_types.F, atomic_charges.F, atomic_kind_list_types.F,
	  atoms_input.F, barostat_types.F, bessel_lib.F, block_p_types.F,
	  bsse.F, cell_types.F, cg_test.F, colvar_methods.F, constraint.F,
	  constraint_3x3.F, constraint_4x6.F, constraint_clv.F,
	  constraint_fxd.F, constraint_util.F, convert_units.F,
	  cp2k_info.F, cp2k_runs.F, cp2k_units.F, cp_array_i_utils.F,
	  cp_array_logical_utils.F, cp_array_r_utils.F, cp_blacs_calls.F,
	  cp_blacs_env.F, cp_control_types.F, cp_ddapc.F,
	  cp_ddapc_forces.F, cp_ddapc_methods.F, cp_ddapc_types.F,
	  cp_ddapc_util.F, cp_fm_cholesky.F, cp_fm_types.F,
	  cp_lbfgs_optimizer_gopt.F, cp_linked_list_3d_r.F,
	  cp_linked_list_char.F, cp_linked_list_fm.F, cp_linked_list_int.F,
	  cp_linked_list_logical.F, cp_linked_list_pw.F,
	  cp_linked_list_real.F, cp_linked_list_rs.F, cp_linked_list_sm.F,
	  cp_linked_list_val.F, cp_linked_list_xc_deriv.F,
	  cp_matrix_utils.F, cp_output_handling.F, cp_para_env.F,
	  cp_parser.F, cp_rs_pool_types.F, cp_sm_pool_types.F,
	  cp_sm_struct.F, cp_str_cache.F, cp_subsys_methods.F, cp_units.F,
	  cpot_types.F, csvr_system_dynamics.F, csvr_system_init.F,
	  csvr_system_mapping.F, csvr_system_types.F, csvr_system_utils.F,
	  cube_utils.F, d3_poly.F, dg_rho0_types.F, dg_types.F,
	  distribution_1d_types.F, distribution_2d_types.F,
	  distribution_methods.F, distribution_optimize.F,
	  dynamical_coeff_types.F, eigenvalueproblems.F, eip_environment.F,
	  eip_environment_types.F, eip_main.F, environment.F,
	  ep_qs_methods.F, ep_qs_types.F, ep_types.F, erf_fn.F,
	  et_coupling.F, et_coupling_types.F, ewald_pw_methods.F,
	  extended_system_dynamics.F, extended_system_init.F,
	  extended_system_mapping.F, extended_system_types.F,
	  external_potential_types.F, f77_interface.F, farming_methods.F,
	  farming_types.F, fermi.F, fft_tools.F, fist_energy_types.F,
	  fist_environment_types.F, fist_main.F,
	  fist_neighbor_list_control.F, fist_neighbor_list_types.F,
	  fist_neighbor_lists.F, force_env_methods.F, force_env_types.F,
	  force_fields.F, fp_methods.F, fp_types.F, free_energy_methods.F,
	  free_energy_types.F, gamma.F, gaussian_gridlevels.F, geo_opt.F,
	  global_types.F, gopt_f_types.F, graphcon.F,
	  harris_energy_types.F, harris_env_types.F, harris_force.F,
	  harris_force_types.F, harris_functional.F, hartree_local_types.F,
	  input_cp2k.F, input_cp2k_barostats.F, input_cp2k_check.F,
	  input_cp2k_colvar.F, input_cp2k_constraints.F,
	  input_cp2k_distribution.F, input_cp2k_eip.F,
	  input_cp2k_free_energy.F, input_cp2k_hfx.F, input_cp2k_qmmm.F,
	  input_cp2k_resp.F, input_cp2k_subsys.F, input_cp2k_thermostats.F,
	  input_enumeration_types.F, input_parsing.F, input_val_types.F,
	  kg_core.F, kg_density.F, kg_diis_types.F, kg_energy.F,
	  kg_energy_types.F, kg_energy_utils.F, kg_environment.F,
	  kg_environment_methods.F, kg_environment_types.F, kg_force.F,
	  kg_force_types.F, kg_gpw_collocate_den.F, kg_gpw_correction.F,
	  kg_gpw_fm_mol_utils.F, kg_gpw_pw_env_methods.F,
	  kg_gpw_pw_env_types.F, kg_intra.F, kg_kxc.F, kg_main.F,
	  kg_neighbor_lists.F, kg_rho_methods.F, kg_rho_types.F,
	  kg_rspw_types.F, kg_scf_post.F, kg_scf_types.F, lapack.F, lazy.F,
	  lebedev.F, libint_interface.F, linear_systems.F, lowdin.F,
	  machine.F, machine_absoft.F, machine_aix.F, machine_dec.F,
	  machine_g95.F, machine_gfortran.F, machine_intel.F,
	  machine_irix.F, machine_nag.F, machine_pgi.F, machine_sun.F,
	  machine_sx.F, machine_t3e.F, machine_xt3.F, manybody_eam.F,
	  mathlib.F, mc_control.F, mc_coordinates.F, mc_ensembles.F,
	  mc_environment_types.F, mc_misc.F, mc_move_control.F, mc_run.F,
	  mc_types.F, md_conserved_quantities.F, md_energies.F,
	  md_environment_types.F, memory_utilities.F, metadynamics.F,
	  metadynamics_types.F, mixed_energy_types.F, mixed_environment.F,
	  mixed_environment_types.F, mixed_main.F,
	  mm_collocate_potential.F, mm_mapping_library.F,
	  mol_kind_new_list_types.F, molecular_states.F,
	  molecule_types_new.F, mt_util.F, mulliken.F, neb_io.F,
	  neb_md_utils.F, neb_methods.F, neb_types.F, neb_utils.F,
	  orbital_pointers.F, orbital_symbols.F,
	  orbital_transformation_matrices.F, pair_potential_types.F,
	  parallel_rng_types.F, particle_list_types.F, particle_types.F,
	  pint_methods.F, pme_tools.F, preconditioner.F, ps_wavelet_base.F,
	  ps_wavelet_types.F, ps_wavelet_util.F, pw_env_types.F,
	  pw_grid_types.F, pw_poisson_methods.F, pw_poisson_types.F,
	  pw_pool_types.F, pw_types.F, qmmm_elpot.F, qmmm_ff_fist.F,
	  qmmm_gaussian_init.F, qmmm_gaussian_input.F,
	  qmmm_gaussian_types.F, qmmm_gpw_energy.F, qmmm_gpw_forces.F,
	  qmmm_init.F, qmmm_links_methods.F, qmmm_main.F, qmmm_per_elpot.F,
	  qmmm_pw_grid.F, qmmm_topology_util.F, qmmm_types.F, qmmm_util.F,
	  qs_all_potential.F, qs_charges_types.F, qs_conductivity.F,
	  qs_core_energies.F, qs_debug.F, qs_dftb_coulomb.F,
	  qs_dftb_dispersion.F, qs_dftb_matrices.F, qs_dftb_parameters.F,
	  qs_dftb_types.F, qs_dftb_utils.F, qs_diis.F, qs_energy.F,
	  qs_energy_types.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_epr_hyp.F, qs_force.F,
	  qs_force_types.F, qs_gapw_densities.F, qs_grid_atom.F,
	  qs_harmonics_atom.F, qs_initial_guess.F, qs_interactions.F,
	  qs_kpp1_env_methods.F, qs_kpp1_env_types.F, qs_ks_atom.F,
	  qs_ks_methods.F, qs_ks_qmmm_methods.F, qs_ks_qmmm_types.F,
	  qs_ks_types.F, qs_linres_epr_atom_current.F,
	  qs_linres_epr_current.F, qs_linres_epr_nablavks.F,
	  qs_linres_epr_ownutils.F, qs_linres_epr_utils.F,
	  qs_linres_module.F, qs_linres_nmr_atom_current.F,
	  qs_linres_nmr_current.F, qs_linres_nmr_utils.F,
	  qs_linres_types.F, qs_loc_control.F, qs_loc_types.F,
	  qs_local_rho_types.F, qs_localization.F, qs_main.F,
	  qs_matrix_pools.F, qs_mo_methods.F, qs_mo_types.F,
	  qs_neighbor_list_types.F, qs_neighbor_lists.F,
	  qs_numerical_pressure.F, qs_oce_types.F, qs_ot.F,
	  qs_ot_eigensolver.F, qs_ot_minimizer.F, qs_ot_scf.F,
	  qs_outer_scf.F, qs_p_env_methods.F, qs_p_env_types.F,
	  qs_prop_store_types.F, qs_resp.F, qs_rho0_ggrid.F,
	  qs_rho0_methods.F, qs_rho0_types.F, qs_rho_atom_methods.F,
	  qs_rho_atom_types.F, qs_rho_methods.F, qs_rho_types.F, qs_scf.F,
	  qs_scf_methods.F, qs_scf_post.F, qs_scf_types.F,
	  qs_tddfpt_eigensolver.F, qs_tddfpt_module.F, qs_tddfpt_types.F,
	  qs_util.F, qs_vxc_atom.F, qs_wf_history_methods.F,
	  qs_wf_history_types.F, realspace_grid_cube.F,
	  realspace_grid_types.F, realspace_task_selection.F,
	  reference_manager.F, reftraj_types.F, reftraj_util.F,
	  restraint.F, rmsd.F, s_square_methods.F, shell_potential_types.F,
	  soft_basis_set.F, sparse_matrix_output.F, sparse_matrix_types.F,
	  spherical_harmonics.F, splines_methods.F, splines_types.F,
	  sto_ng.F, string_table.F, string_utilities.F,
	  structure_factor_types.F, structure_factors.F, termination.F,
	  thermostat_mapping.F, thermostat_methods.F, thermostat_types.F,
	  thermostat_utils.F, timings.F, topology.F,
	  topology_constraint_util.F, topology_coordinate_util.F,
	  topology_gromos.F, topology_pdb.F, topology_psf.F,
	  topology_types.F, topology_util.F, topology_xyz.F,
	  velocity_verlet_control.F, virial_methods.F, virial_types.F,
	  whittaker.F, wiener_process.F, x_hf.F,
	  x_hf_compression_methods.F, x_hf_distribution_mc.F,
	  xas_control.F, xas_env_types.F, xas_methods.F, xas_restart.F,
	  xas_tp_scf.F, xc_atom.F, xc_cs1.F, xc_derivative_desc.F,
	  xc_derivative_set_types.F, xc_derivative_types.F,
	  xc_derivatives.F, xc_exchange_gga.F, xc_functionals_utilities.F,
	  xc_hcth.F, xc_ke_gga.F, xc_lyp.F, xc_optx.F, xc_pade.F, xc_pbe.F,
	  xc_perdew86.F, xc_perdew_wang.F, xc_perdew_zunger.F,
	  xc_pot_saop.F, xc_rho_cflags_types.F, xc_rho_set_types.F,
	  xc_tfw.F, xc_thomas_fermi.F, xc_tpss.F, xc_vwn.F, xc_xalpha.F,
	  xc_xbecke88.F, xc_xwpbe.F, xray_diffraction.F: Full source
	  cleaning: (1) Moved to the attic the files not compiled or
	  compiled
	  and not used. (2) Prettified all prettifiable files.

2007-12-22 17:23  marcella

	* [r6761] qs_loc_methods.F: bug fix: wrong index order in coping
	  matrices

2007-12-22 15:25  jgh

	* [r6760] kg_rspw_methods.F: Fix bug from last commit, reset two
	  more tests

2007-12-22 14:22  jgh

	* [r6759] dgs.F, ewald_pw_types.F, ewald_spline_util.F,
	  kg_rspw_methods.F, library_tests.F, pw_env_methods.F,
	  pw_grid_info.F, pw_grids.F, pw_types.F, real_space_test.F: Plane
	  wave grid refactoring: 6th round;
	  pw_grid_setup is only remaining setup routine;
	  redefining pw_grid for MT Poisson solver leads to small numerical
	  changes;
	  34 regtests reset

2007-12-21 20:39  marcella

	* [r6755] cp_control_utils.F, input_constants.F, input_cp2k_dft.F,
	  qs_environment.F, qs_loc_control.F, qs_loc_methods.F,
	  xas_control.F, xas_methods.F: some cleaning in the localization
	  input

2007-12-21 14:36  tlaino

	* [r6754] input_cp2k_dft.F, scf_control_types.F: now that OUTER_SCF
	  has a section parameter let's use it.. no need to check
	  anymore if the section is present..

2007-12-21 13:46  krack

	* [r6753] input_cp2k_dft.F, input_cp2k_motion.F,
	  input_cp2k_subsys.F, scf_control_types.F: section parameter added
	  to OUTER_SCF section; consistent subroutine names

2007-12-21 12:18  tlaino

	* [r6752] qs_loc_methods.F: slim the logic.. cp_print_key_unit_nr
	  should always be a global call (shared
	  by all processors.. nothing guarantees that the node that will
	  write the print_key
	  is also the default ionode..).. bug fix..

2007-12-21 10:44  krack

	* [r6751] qs_loc_methods.F: missing ionode check added

2007-12-21 08:59  tlaino

	* [r6750] input_cp2k_motion.F, md.F, md_run.F, md_util.F: moving
	  the keyword PRINTOUT_IF_SHOULDSTOP in the print section of the MD
	  and
	  renamed FORCE_LAST. Cleaning md_env (no need to have another
	  logical there) and
	  making the force_last option slightly more lean.

2007-12-21 07:04  marcella

	* [r6747] cp_control_utils.F, input_cp2k_motion.F, md.F, md_run.F,
	  qs_environment.F, qs_linres_module.F, qs_loc_control.F,
	  qs_loc_utils.F, xas_control.F: write output if shouldstop only if
	  explicitly required

2007-12-20 19:34  vondele

	* [r6746] cp_error_handling.F, f77_interface.F,
	  pw_poisson_methods.F: try to recover gracefully from warnings
	  (failing asserts at cp_warning_level) without yielding wrong
	  results or core dumps. Basically, we (try to) not to return
	  failure==.TRUE. if the error level is <=CP_WARNING_LEVEL.

2007-12-20 19:23  tlaino

	* [r6745] cp_control_utils.F, qs_loc_control.F: bug fix for memory
	  leaks

2007-12-20 10:57  tlaino

	* [r6743] topology_generate_util.F: typo in a comment

2007-12-20 10:48  tlaino

	* [r6742] topology_generate_util.F: get rid of hardcoded values and
	  really use the input parameters..

2007-12-20 08:11  tlaino

	* [r6739] md_run.F: of course stop in case of external
	  requests/walltime..

2007-12-20 07:58  tlaino

	* [r6738] md_run.F: The behavior of the MD module should be uniform
	  with all the methods, if a
	  job has reached the end of the walltime or there's an external
	  request for
	  stopping during an MD just exit and do nothing..

2007-12-20 06:54  marcella

	* [r6736] cp_control_utils.F, input_cp2k_dft.F, md_run.F,
	  qs_linres_module.F, qs_linres_types.F, qs_loc_control.F,
	  qs_loc_methods.F, qs_loc_utils.F, qs_localization_methods.F,
	  qs_scf_post.F, xas_control.F, xas_methods.F: cleaned localization
	  for core level spectroscpy

2007-12-19 15:54  vondele

	* [r6735] qs_ks_methods.F: code around a bug in the pw_pools, where
	  allocating too many grids from the pool apparently leads to
	  incorrect (uninitialized) energies being returned from the
	  poisson solver

2007-12-19 12:29  tlaino

	* [r6734] semi_empirical_parameters.F: Bug fix for element P (AM1
	  method) (thanks to Minghsun Ho and Axel for the bug report).
	  added
	  1 more regtest.

2007-12-18 17:34  tlaino

	* [r6733] colvar_types.F, topology_input.F: Bug fix (thanks to
	  Rachel Glaves for addressing the problem). one more regtest.

2007-12-18 15:45  tlaino

	* [r6732] cp_result_types.F, fist_force.F, qs_moments.F,
	  vibrational_analysis.F: bug fix for TEST_TYPES (typo error for
	  recent normal mode checking regtest). Using
	  a parameter for flagging the length of description, so in case
	  we'll need to change it in the
	  future it will be much easier.

2007-12-18 13:55  tlaino

	* [r6731] vibrational_analysis.F: bug fix: deallocate after the
	  very last usage. added intensities to the std_output

2007-12-18 13:19  fschiff

	* [r6728] OBJECTDEFS, cp_result_types.F, fist_environment_types.F,
	  fist_force.F, force_env_methods.F, force_env_types.F,
	  input_cp2k.F, message_passing.F, qs_environment_types.F,
	  qs_moments.F, qs_scf_post.F, replica_methods.F, replica_types.F,
	  vibrational_analysis.F: Added intensities to the normal mode
	  analysis
	  Added cp_result_type, which can be used to pass small amount of
	  data of arbitrary shape
	  to high level types (here dipole => rep_env)

2007-12-18 09:16  vondele

	* [r6727] input_cp2k_hfx.F, qs_ks_methods.F: added blocking to
	  speed up pw_hfx

2007-12-17 21:51  tlaino

	* [r6726] OBJECTDEFS, bibliography.F, cp_subsys_types.F,
	  ewald_environment_types.F, ewalds_multipole.F,
	  fist_environment.F, fist_environment_types.F, fist_force.F,
	  input_constants.F, input_cp2k_poisson.F, input_cp2k_restarts.F,
	  input_cp2k_subsys.F, multipole_types.F, pair_potential.F,
	  pair_potential_util.F: Framework and main modules for
	  fixed/induced DIPOLES and QUADRUPOLES in classical FF.
	  Requires still debugging the energy/forces/fields/stress.

2007-12-17 20:42  vondele

	* [r6725] input_cp2k_hfx.F, qs_ks_methods.F: compute HF exchange
	  using a realspace/gspace approach if requested

2007-12-17 08:32  tlaino

	* [r6724] topology_generate_util.F: cosmetics

2007-12-17 08:30  tlaino

	* [r6723] input_section_types.F: extending the % convention also to
	  section_type

2007-12-16 17:23  tlaino

	* [r6722] ewald_environment_types.F, fist_nonbond_env_types.F,
	  force_fields_util.F, input_cp2k_poisson.F: added a further check
	  for the real-space term of Ewald (EWALD|PME|SPME). If the
	  cutoff of the real-space part is larger than the cutoff of the
	  nonbonded potential
	  let's use this one as cutoff for NL. Added keyword:
	  EWALD_ACCURACY that affects
	  only the calculation of the real-space cutoff. no other effects
	  on the Ewald
	  parameters (in future this can be extended for computing optimal
	  Ewald parameters).

2007-12-16 12:58  tlaino

	* [r6721] ewald_environment_types.F, mc_misc.F: cleaning ewald_env
	  (removed useless stuff)

2007-12-14 17:34  tlaino

	* [r6719] md_run.F: bug fix in parallel

2007-12-14 16:07  tlaino

	* [r6718] force_env_methods.F, input_cp2k.F, input_cp2k_motion.F,
	  md_run.F: moving STRESS_TENSOR from MD section to FORCE_EVAL
	  section: is the most adapt place
	  for specifying how to compute the stress tensor.

2007-12-14 15:17  tlaino

	* [r6717] ewalds.F, fist_debug.F, fist_force.F, fist_force_numer.F,
	  fist_intra_force.F, fist_nonbond_force.F, manybody_potential.F,
	  manybody_tersoff.F, md_run.F, pme.F, spme.F: Skip the calculation
	  of the stress tensor in FIST if not requested.

2007-12-14 11:47  tlaino

	* [r6716] force_env_methods.F, input_constants.F,
	  input_cp2k_motion.F, integrator.F, mc_ge_moves.F, mc_moves.F,
	  md_run.F: Now also FIST behaves as all other methods in CP2K. To
	  access the stress tensor
	  you need to specify the keyword "STRESS_TENSOR" in the MD
	  section. PV_AVA and PV_NUM and
	  others have been deleted. STRESS_TENSOR takes care of them. This
	  is the biggest user
	  change regarding keywords controlling stress tensor.
	  Next commit will make FIST possible skipping the computation of
	  the stress tensor in order
	  to save some cpu time if stress tensor is not needed.

2007-12-13 21:29  vweber

	* [r6714] cp_control_utils.F: sweat one, Reinout Declerck.

2007-12-13 10:15  vweber

	* [r6713] hartree_local_methods.F, qs_linres_epr_nablavks.F,
	  qs_linres_epr_ownutils.F, qs_linres_epr_utils.F, xc_atom.F: fixed
	  few bugs and activated epr-regs

2007-12-12 17:28  fawzi

	* [r6712] d3_poly.F: efficient handling of dense polynomial of
	  degree up to l

2007-12-12 15:01  tlaino

	* [r6711] force_fields_all.F, force_fields_util.F,
	  molecule_kind_types.F, topology_connectivity_util.F: Few more
	  strings (and comparisons/assignments/operations) out of here..

2007-12-12 12:36  tlaino

	* [r6710] fist_debug.F, fist_force_numer.F, fist_intra_force.F,
	  force_field_types.F, force_fields_all.F, force_fields_input.F,
	  force_fields_util.F, input_constants.F, input_cp2k_mm.F,
	  mol_force.F, molecule_kind_types.F: getting rid of few more
	  archaic comparisons between strings. cleaning.

2007-12-11 21:34  tlaino

	* [r6709] OBJECTDEFS, fist_force.F, input_cp2k_dft.F,
	  input_cp2k_mm.F, moments_utils.F, qs_moments.F: generalizing FIST
	  dipole for non-orthorhombic cells. introduced the possibility
	  to have also the non-periodic dipole. and a bug fix on the
	  original version of the
	  berry phase dipole. cosmetics around.

2007-12-11 18:39  tlaino

	* [r6708] force_fields_input.F, input_cp2k_mm.F, mol_force.F:
	  Modifying the CHARMM FF (input driven) in such a way to reflect
	  exactly the
	  CHARMM convention. This means that force constants of bonds,
	  bends, UB and
	  impropers do not need to be multiplied by 2 anylonger. The
	  documentation has been
	  corrected as well in order to reflect how it is handled in the
	  code. This should
	  avoid possible bugs when people cut and paste CHARMM parameters
	  directly in
	  the input. (the problem was rised by Toon Verstraelen). Input in
	  regtests modify
	  properly. regtest ok.

2007-12-10 21:46  tlaino

	* [r6707] pw_spline_utils.F, qs_electric_field_gradient.F:
	  Eval_Interp_Spl3_pbc and Eval_d_Interp_Spl3_pbc: patch for
	  distributed grids (by Reinout Declerck)

2007-12-09 10:06  tlaino

	* [r6705] atomic_kind_types.F: bug fix

2007-12-07 12:25  tlaino

	* [r6703] force_fields_input.F, pair_potential.F: making more
	  stable the spline generation (reset 24 regtests) few more FIST
	  regtests OK
	  in single precision.

2007-12-07 11:16  tlaino

	* [r6702] cp_log_handling.F: fix format

2007-12-07 06:28  tlaino

	* [r6701] force_fields_input.F, pair_potential.F: fix most of FIST
	  regtests in single precision (at the moment 530 regtests OK, 244
	  FAILED).

2007-12-06 23:07  tlaino

	* [r6700] qs_linres_epr_atom_current.F, qs_linres_epr_ownutils.F,
	  qs_linres_nmr_atom_current.F: fix hardcoded double precision

2007-12-06 22:14  tlaino

	* [r6699] atomic_kind_types.F, basis_set_types.F,
	  cp_log_handling.F: cleaning read_atomic_kind: BASIS and POTENTIAL
	  are allocated only if strictly
	  necessary, moreover in atomic_kind_check we perform only check:
	  it's too late
	  for assignment.. general cosmetics.

2007-12-06 10:39  tlaino

	* [r6697] semi_empirical_parameters.F: again single precision
	  compilation

2007-12-06 00:07  tlaino

	* [r6696] semi_empirical_parameters.F: using calcpar for AM1, PM3
	  and MDNO parameters (this already showed a bug
	  in just 1 parameter of Si). reset most of semi-empirical regtests
	  (10^-6 rel err).
	  Added 1 regtest for PDDG.

2007-12-05 19:40  tlaino

	* [r6695] cp_lbfgs.F: There's no need to keep this blas function
	  here..

2007-12-05 19:14  tlaino

	* [r6694] atomic_kind_types.F, cp_control_utils.F,
	  input_constants.F, input_cp2k_dft.F, nddo_methods.F,
	  qmmm_se_energy.F, qmmm_se_forces.F, qs_environment.F,
	  qs_semi_empirical_hamiltonian.F, semi_empirical_int_ana.F,
	  semi_empirical_integrals.F, semi_empirical_parameters.F,
	  semi_empirical_types.F, semi_empirical_utils.F: NEW: Recife Model
	  1 (RM1). Cleaning further the semiempirical module.

2007-12-05 16:41  mguidon

	* [r6693] libint_interface.F: Enable -D__UGLY_BUT_FAST for pgi on
	  x86-64 linux machines

2007-12-05 15:54  mguidon

	* [r6692] qs_vxc_atom.F: removed INTENT(inout) statement

2007-12-05 15:24  mguidon

	* [r6690] libint_interface.F, libint_wrapper.F: Added hack for PGI
	  on linux 64 bit machines

2007-12-05 13:33  vweber

	* [r6689] hartree_local_methods.F, input_constants.F,
	  input_cp2k_dft.F, qs_ks_methods.F, qs_linres_epr_atom_current.F,
	  qs_linres_epr_bind0.F, qs_linres_epr_current.F,
	  qs_linres_epr_nablavks.F, qs_linres_epr_ownutils.F,
	  qs_linres_epr_utils.F, qs_linres_module.F, qs_linres_types.F,
	  qs_neighbor_lists.F, qs_rho_atom_methods.F, qs_vxc_atom.F,
	  xc_atom.F: Reinout Declerck: epr update.

2007-12-05 12:36  vondele

	* [r6687] ai_angmom.F, ai_coulomb.F, ai_derivatives.F,
	  ai_kinetic.F, ai_nuclear.F, ai_overlap.F, ai_overlap3.F,
	  ai_overlap_k.F, ai_overlap_new.F, ai_overlap_ppl.F, ai_verfc.F,
	  ao_types.F, atomic_charges.F, atomic_kind_list_types.F,
	  atomic_kind_types.F, atoms_input.F, barostat_types.F,
	  bessel_lib.F, beta_gamma_psi.F, block_p_types.F, bsse.F,
	  cell_types.F, cg_test.F, colvar_methods.F, colvar_types.F,
	  constraint.F, constraint_3x3.F, constraint_4x6.F,
	  constraint_clv.F, constraint_fxd.F, constraint_util.F,
	  convert_units.F, cp2k.F, cp2k_runs.F, cp2k_units.F,
	  cp_array_i_utils.F, cp_array_logical_utils.F, cp_array_r_utils.F,
	  cp_blacs_calls.F, cp_blacs_env.F, cp_control_types.F,
	  cp_control_utils.F, cp_ddapc.F, cp_ddapc_forces.F,
	  cp_ddapc_methods.F, cp_ddapc_types.F, cp_ddapc_util.F,
	  cp_lbfgs_optimizer_gopt.F, cp_linked_list_3d_r.F,
	  cp_linked_list_char.F, cp_linked_list_fm.F, cp_linked_list_int.F,
	  cp_linked_list_logical.F, cp_linked_list_pw.F,
	  cp_linked_list_real.F, cp_linked_list_rs.F, cp_linked_list_sm.F,
	  cp_linked_list_val.F, cp_linked_list_xc_deriv.F,
	  cp_matrix_utils.F, cp_output_handling.F, cp_para_env.F,
	  cp_parser.F, cp_rs_pool_types.F, cp_sm_pool_types.F,
	  cp_sm_struct.F, cp_str_cache.F, cp_subsys_methods.F,
	  cp_subsys_types.F, cp_units.F, cpot_types.F,
	  csvr_system_dynamics.F, csvr_system_init.F,
	  csvr_system_mapping.F, csvr_system_types.F, csvr_system_utils.F,
	  cube_utils.F, dg_rho0_types.F, dg_types.F, dgs.F,
	  distribution_1d_types.F, distribution_2d_types.F,
	  distribution_methods.F, distribution_optimize.F,
	  dynamical_coeff_types.F, eigenvalueproblems.F, eip_environment.F,
	  eip_environment_types.F, eip_main.F, eip_silicon.F,
	  environment.F, ep_qs_methods.F, ep_qs_types.F, ep_types.F,
	  erf_fn.F, et_coupling.F, et_coupling_types.F,
	  ewald_environment_types.F, ewald_pw_methods.F, ewald_pw_types.F,
	  ewald_spline_util.F, ewalds.F, extended_system_dynamics.F,
	  extended_system_init.F, extended_system_mapping.F,
	  extended_system_types.F, external_potential_types.F,
	  f77_interface.F, farming_methods.F, farming_types.F, fermi.F,
	  fft_tools.F, fist_debug.F, fist_energy_types.F,
	  fist_environment.F, fist_environment_types.F, fist_force.F,
	  fist_force_numer.F, fist_intra_force.F, fist_main.F,
	  fist_neighbor_list_control.F, fist_neighbor_list_types.F,
	  fist_neighbor_lists.F, fist_nonbond_force.F, force_env_methods.F,
	  force_env_types.F, force_field_types.F, force_fields.F,
	  force_fields_all.F, force_fields_input.F, force_fields_util.F,
	  fp_methods.F, fp_types.F, fparser.F, free_energy_methods.F,
	  free_energy_types.F, gamma.F, gaussian_gridlevels.F, geo_opt.F,
	  global_types.F, gopt_f_types.F, graphcon.F,
	  harris_energy_types.F, harris_env_types.F, harris_force.F,
	  harris_force_types.F, harris_functional.F,
	  hartree_local_2centers.F, hartree_local_types.F, input_cp2k.F,
	  input_cp2k_barostats.F, input_cp2k_check.F, input_cp2k_colvar.F,
	  input_cp2k_constraints.F, input_cp2k_dft.F,
	  input_cp2k_distribution.F, input_cp2k_eip.F,
	  input_cp2k_free_energy.F, input_cp2k_hfx.F, input_cp2k_mm.F,
	  input_cp2k_motion.F, input_cp2k_poisson.F, input_cp2k_qmmm.F,
	  input_cp2k_resp.F, input_cp2k_restarts.F, input_cp2k_subsys.F,
	  input_cp2k_thermostats.F, input_enumeration_types.F,
	  input_keyword_types.F, input_parsing.F, input_section_types.F,
	  input_val_types.F, integrator.F, kg_core.F, kg_diis_types.F,
	  kg_energy.F, kg_energy_types.F, kg_energy_utils.F,
	  kg_environment.F, kg_environment_methods.F,
	  kg_environment_types.F, kg_force.F, kg_force_types.F,
	  kg_gpw_correction.F, kg_gpw_pw_env_methods.F,
	  kg_gpw_pw_env_types.F, kg_intra.F, kg_kxc.F, kg_main.F,
	  kg_neighbor_lists.F, kg_rho_methods.F, kg_rho_types.F,
	  kg_rspw_methods.F, kg_rspw_types.F, kg_scf_post.F,
	  kg_scf_types.F, lazy.F, lebedev.F, libint_interface.F,
	  libint_wrapper.F, linear_systems.F, lowdin.F, manybody_eam.F,
	  manybody_potential.F, manybody_tersoff.F, mathlib.F,
	  mc_control.F, mc_coordinates.F, mc_ensembles.F,
	  mc_environment_types.F, mc_ge_moves.F, mc_misc.F,
	  mc_move_control.F, mc_moves.F, mc_run.F, mc_types.F, md.F,
	  md_conserved_quantities.F, md_energies.F, md_environment_types.F,
	  md_run.F, md_util.F, memory_utilities.F, metadynamics.F,
	  metadynamics_types.F, mixed_energy_types.F, mixed_environment.F,
	  mixed_environment_types.F, mixed_main.F,
	  mm_collocate_potential.F, mm_mapping_library.F, mol_force.F,
	  mol_kind_new_list_types.F, molecular_states.F,
	  molecule_kind_types.F, molecule_types_new.F, mt_util.F,
	  mulliken.F, nddo_methods.F, neb_io.F, neb_md_utils.F,
	  neb_methods.F, neb_opt_utils.F, neb_types.F, neb_utils.F,
	  orbital_pointers.F, orbital_symbols.F,
	  orbital_transformation_matrices.F, pair_potential.F,
	  pair_potential_types.F, pair_potential_util.F,
	  parallel_rng_types.F, particle_list_types.F, particle_types.F,
	  pint_methods.F, pme.F, pme_tools.F, ps_wavelet_base.F,
	  ps_wavelet_fft3d.F, ps_wavelet_kernel.F, ps_wavelet_types.F,
	  ps_wavelet_util.F, pw_env_methods.F, pw_env_types.F,
	  pw_grid_info.F, pw_grid_types.F, pw_grids.F,
	  pw_poisson_methods.F, pw_poisson_types.F, pw_pool_types.F,
	  qmmm_elpot.F, qmmm_ff_fist.F, qmmm_gaussian_init.F,
	  qmmm_gaussian_input.F, qmmm_gaussian_types.F, qmmm_gpw_energy.F,
	  qmmm_gpw_forces.F, qmmm_init.F, qmmm_links_methods.F,
	  qmmm_main.F, qmmm_per_elpot.F, qmmm_pw_grid.F, qmmm_se_energy.F,
	  qmmm_se_forces.F, qmmm_topology_util.F, qmmm_types.F,
	  qmmm_util.F, qs_all_potential.F, qs_charges_types.F,
	  qs_conductivity.F, qs_core_energies.F, qs_debug.F,
	  qs_dftb_coulomb.F, qs_dftb_dispersion.F, qs_dftb_matrices.F,
	  qs_dftb_parameters.F, qs_dftb_types.F, qs_dftb_utils.F,
	  qs_diis.F, qs_electric_field_gradient.F, qs_energy.F,
	  qs_energy_types.F, qs_environment.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_epr_hyp.F, qs_force.F,
	  qs_force_types.F, qs_gapw_densities.F, qs_grid_atom.F,
	  qs_harmonics_atom.F, qs_initial_guess.F, qs_interactions.F,
	  qs_kpp1_env_methods.F, qs_kpp1_env_types.F, qs_ks_methods.F,
	  qs_ks_qmmm_methods.F, qs_ks_qmmm_types.F, qs_ks_types.F,
	  qs_loc_control.F, qs_loc_methods.F, qs_loc_types.F,
	  qs_local_rho_types.F, qs_localization.F, qs_main.F,
	  qs_matrix_pools.F, qs_mo_methods.F, qs_modify_pab_block.F,
	  qs_neighbor_list_types.F, qs_neighbor_lists.F,
	  qs_numerical_pressure.F, qs_oce_types.F, qs_ot.F,
	  qs_ot_eigensolver.F, qs_ot_minimizer.F, qs_ot_scf.F,
	  qs_outer_scf.F, qs_p_env_methods.F, qs_p_env_types.F,
	  qs_prop_store_types.F, qs_resp.F, qs_rho0_ggrid.F,
	  qs_rho0_methods.F, qs_rho0_types.F, qs_rho_atom_types.F,
	  qs_rho_methods.F, qs_rho_types.F, qs_scf.F, qs_scf_methods.F,
	  qs_scf_post.F, qs_scf_types.F, qs_semi_empirical_hamiltonian.F,
	  qs_tddfpt_eigensolver.F, qs_tddfpt_module.F, qs_tddfpt_types.F,
	  qs_util.F, qs_wf_history_methods.F, qs_wf_history_types.F,
	  realspace_grid_cube.F, realspace_task_selection.F,
	  reftraj_types.F, reftraj_util.F, replica_methods.F,
	  replica_types.F, restraint.F, rmsd.F, s_square_methods.F,
	  scf_control_types.F, semi_empirical_int_ana.F,
	  semi_empirical_integrals.F, semi_empirical_parameters.F,
	  semi_empirical_types.F, semi_empirical_utils.F,
	  shell_potential_types.F, soft_basis_set.F,
	  sparse_matrix_output.F, spherical_harmonics.F, splines_methods.F,
	  splines_types.F, spme.F, sto_ng.F, string_table.F,
	  structure_factor_types.F, structure_factors.F, termination.F,
	  thermostat_mapping.F, thermostat_methods.F, thermostat_types.F,
	  thermostat_utils.F, topology.F, topology_connectivity_util.F,
	  topology_constraint_util.F, topology_coordinate_util.F,
	  topology_generate_util.F, topology_gromos.F, topology_input.F,
	  topology_pdb.F, topology_psf.F, topology_types.F,
	  topology_util.F, topology_xyz.F, velocity_verlet_control.F,
	  virial_methods.F, virial_types.F, whittaker.F, wiener_process.F,
	  x_hf.F, x_hf_compression_methods.F, x_hf_distribution_mc.F,
	  xas_control.F, xas_env_types.F, xas_restart.F, xas_tp_scf.F,
	  xc_atom.F, xc_cs1.F, xc_derivative_desc.F,
	  xc_derivative_set_types.F, xc_derivative_types.F,
	  xc_derivatives.F, xc_exchange_gga.F, xc_functionals_utilities.F,
	  xc_hcth.F, xc_ke_gga.F, xc_lyp.F, xc_optx.F, xc_pade.F, xc_pbe.F,
	  xc_perdew86.F, xc_perdew_wang.F, xc_perdew_zunger.F,
	  xc_pot_saop.F, xc_rho_cflags_types.F, xc_rho_set_types.F,
	  xc_tfw.F, xc_thomas_fermi.F, xc_tpss.F, xc_vwn.F, xc_xalpha.F,
	  xc_xbecke88.F, xc_xwpbe.F: start to adopt f77_blas where this is
	  easy (round 1 of n).

2007-12-05 12:08  marcella

	* [r6684] input_constants.F, input_cp2k_dft.F, input_cp2k_motion.F,
	  input_cp2k_thermostats.F, integrator.F, kg_gpw_fm_mol_utils.F,
	  md_energies.F, md_environment_types.F, md_run.F,
	  qs_initial_guess.F, qs_mo_types.F, qs_scf.F, reftraj_types.F,
	  reftraj_util.F, thermostat_methods.F, xas_control.F,
	  xas_methods.F, xas_restart.F, xas_tp_scf.F: fixed broken xas,
	  better handling of printing in xas, some more options for the
	  calculation of msd.

2007-12-05 11:50  vondele

	* [r6683] neb_opt_utils.F: start making use of f77_blas where it is
	  trivial

2007-12-04 18:48  tlaino

	* [r6681] lib/fftw3_lib.F: once more x single precision (Axel)

2007-12-04 17:45  tlaino

	* [r6680] lapack.F, lib/fast.F, mathlib.F,
	  qs_linres_nmr_atom_current.F: few more fixes (by Axel) for single
	  precision compilation.

2007-12-04 16:30  tlaino

	* [r6679] ai_angmom.F, ai_coulomb.F, ai_derivatives.F,
	  ai_kinetic.F, ai_moments.F, ai_nuclear.F, ai_overlap.F,
	  ai_overlap3.F, ai_overlap_k.F, ai_overlap_new.F,
	  ai_overlap_ppl.F, ai_verfc.F, ao_types.F, atomic_charges.F,
	  bessel_lib.F, beta_gamma_psi.F, block_p_types.F, convert_units.F,
	  cp_blacs_calls.F, cp_common_uses.h, cp_lbfgs.F, cube_utils.F,
	  eigenvalueproblems.F, erf_fn.F, fft_tools.F, fist_energy_types.F,
	  fparser.F, gamma.F, graphcon.F, kg_energy_types.F,
	  kg_force_types.F, lebedev.F, libint_wrapper.F, linear_systems.F,
	  mc_move_control.F, mixed_energy_types.F, mol_force.F, mulliken.F,
	  orbital_pointers.F, orbital_symbols.F,
	  ps_wavelet_scaling_function.F, pw_grid_types.F,
	  qs_energy_types.F, qs_force_types.F, qs_grid_atom.F,
	  qs_harmonics_atom.F, qs_modify_pab_block.F,
	  qs_neighbor_list_types.F, qs_rho_atom_types.F, qs_util.F,
	  semi_empirical_int_ana.F, semi_empirical_integrals.F,
	  semi_empirical_parameters.F, semi_empirical_types.F,
	  spherical_harmonics.F, string_table.F, structure_factor_types.F,
	  structure_factors.F, whittaker.F, x_hf_compression_methods.F,
	  xc_functionals_utilities.F: including cp_common_uses into all
	  other possible files (kept out only the ones
	  involving the dependences of cp_log_handling and
	  cp_error_handling)

2007-12-04 14:39  tlaino

	* [r6678] f77_blas_poison.F, lapack.F, lib/fast.F: __sp_lib becomes
	  __SGL and completing the list of blas calls in f77_blas_poison

2007-12-04 14:28  mguidon

	* [r6677] four_center_integrals.F: Cleanup

2007-12-04 13:37  mguidon

	* [r6676] four_center_integrals.F: Based load balance on
	  cpu-timings

2007-12-04 09:51  vweber

	* [r6674] input_constants.F, input_cp2k_dft.F,
	  qs_linres_nmr_atom_current.F, qs_linres_nmr_current.F,
	  qs_linres_nmr_shift.F, qs_linres_nmr_utils.F, qs_linres_types.F:
	  added new set of gauges.

2007-12-04 09:34  tlaino

	* [r6673] xc_xwpbe.F: getting rid of DBLE and converting few
	  integers in proper ._dp

2007-12-04 00:44  tlaino

	* [r6672] mathlib.F: smallest representable floating number should
	  depend on the precision (single or double)

2007-12-04 00:10  tlaino

	* [r6671] erf_fn.F: recovery for single precision compilation

2007-12-03 22:58  tlaino

	* [r6670] beta_gamma_psi.F, mc_ensembles.F, xc_exchange_gga.F,
	  xc_ke_gga.F: Axel's patch for allowing compilation in single
	  precision

2007-12-03 19:06  tlaino

	* [r6668] beta_gamma_psi.F, cp_ddapc_forces.F, cp_ddapc_methods.F,
	  cp_ddapc_types.F, cp_fm_basic_linalg.F, cp_lbfgs.F,
	  eip_silicon.F, erf_fn.F, et_coupling.F, input_cp2k.F, lazy.F,
	  mc_ge_moves.F, mc_moves.F, mc_types.F, ps_wavelet_kernel.F,
	  ps_wavelet_scaling_function.F, qmmm_per_elpot.F,
	  qs_linres_epr_atom_current.F, qs_linres_epr_bind0.F,
	  qs_linres_epr_current.F, qs_linres_epr_nablavks.F,
	  qs_linres_epr_op.F, qs_linres_epr_utils.F, qs_linres_methods.F,
	  qs_linres_module.F, qs_linres_nmr_atom_current.F,
	  qs_linres_nmr_current.F, qs_linres_nmr_op.F,
	  qs_linres_nmr_shift.F, qs_linres_nmr_utils.F, qs_linres_types.F,
	  qs_localization_methods.F, spherical_harmonics.F, xas_control.F,
	  xc.F, xc_derivatives.F, xc_exchange_gga.F, xc_ke_gga.F, xc_lyp.F,
	  xc_optx.F, xc_pade.F, xc_pbe.F, xc_perdew86.F,
	  xc_perdew_zunger.F, xc_pot_saop.F, xc_vwn.F, xc_xalpha.F,
	  xc_xbecke88.F, xc_xwpbe.F: getting rid of all hardcoded double
	  precision (*D*, *d*) in the definition of numbers
	  (thanks to Axel for pointing the problem). At the same time
	  getting rif of few tab characters..

2007-12-03 17:29  tlaino

	* [r6667] ps_wavelet_base.F: getting rid of the real*8

2007-12-03 11:30  vondele

	* [r6664] x_hf_compression_methods.F: work around a pgi bug

2007-12-03 07:17  vondele

	* [r6663] message_passing.F: remove debug code

2007-12-03 01:47  tlaino

	* [r6662] qs_collocate_density.F: bug fix OMP (the code was broken
	  few commits ago)

2007-12-02 21:21  vondele

	* [r6661] cp_log_handling.F, message_passing.F: fix incorrect usage
	  of mp_stop / mp_abort.

2007-12-02 17:04  vondele

	* [r6660] mathlib.F, termination.F: remove get_error_unit

2007-12-02 14:12  vondele

	* [r6659] OBJECTDEFS, message_passing.F, parallel_include.F: remove
	  parallel_include.F

2007-12-02 06:43  vondele

	* [r6658] realspace_grid_types.F: for the time being, restrict to
	  more simple geometries

2007-12-01 17:48  tlaino

	* [r6657] force_fields_input.F: citing the potential references and
	  adding 1 regtest validating the qmmm module
	  using manybody potential (tersoff)

2007-12-01 17:47  jgh

	* [r6656] cp_ddapc_util.F, harris_force.F, kg_density.F,
	  kg_energy.F, kg_force.F, mt_util.F, pw_spline_utils.F,
	  pw_types.F, qmmm_gpw_forces.F, qs_collocate_density.F,
	  qs_epr_hyp.F, qs_kpp1_env_methods.F, qs_ks_methods.F,
	  qs_linres_epr_current.F, qs_linres_epr_nablavks.F,
	  qs_linres_nmr_current.F, qs_rho0_ggrid.F, qs_scf_post.F, xc.F,
	  xray_diffraction.F: Refactoring PW grid code: 5th round
	  Renamed function pw_axpy - replaces pw_sumup, pw_add,
	  pw_subtract, pw_reduce

2007-12-01 16:43  tlaino

	* [r6655] OBJECTDEFS, fist_force.F, manybody_eam.F,
	  manybody_potential.F, manybody_tersoff.F: Reorganizing/splitting
	  the manybody potential module. In the manybody_potential
	  we should keep only the main driver for computing energy and
	  forces. Each manybody
	  potential should have an his own module.

2007-12-01 13:42  tlaino

	* [r6654] bibliography.F, input_cp2k_mm.F: added references

2007-12-01 12:06  tlaino

	* [r6653] OBJECTDEFS, input_cp2k_barostats.F,
	  input_cp2k_constraints.F, input_cp2k_free_energy.F,
	  input_cp2k_motion.F, input_cp2k_thermostats.F, metadynamics.F:
	  splitting input_cp2k_motion module

2007-12-01 10:36  tlaino

	* [r6652] input_cp2k_dft.F, input_cp2k_motion.F: SEGNAME as alias
	  to MOLNAME and WIDTH as alias to SCALE (added more info about the
	  nature of the history dependent term in metadynamics)

2007-11-30 20:13  vondele

	* [r6651] realspace_grid_types.F: further bug fixing for
	  differences in rank between pw and rs communicators

2007-11-30 18:05  tlaino

	* [r6650] cp_output_handling.F: bug fix (see [CP2K:426] for more
	  details)

2007-11-30 17:53  vondele

	* [r6649] realspace_grid_types.F: same arguments for MAX

2007-11-30 17:42  tlaino

	* [r6648] cp_units.F, input_parsing.F: Never convert potatoes into
	  cabbages. More tight control over cp_units. bug fix
	  in cp_unit_release.

2007-11-30 16:14  vondele

	* [r6647] realspace_grid_types.F: fix a bug in the case tasks are
	  reordered between communicators, and add some additional checks.

2007-11-30 14:47  tlaino

	* [r6646] cp_units.F, input_cp2k_motion.F: cp_units initialization
	  according the label of the units (not hardcoded to integers).
	  added
	  ps (picoseconds) to the time units. added unit in SCALE
	  (metadynamics)

2007-11-30 12:02  tlaino

	* [r6645] topology_constraint_util.F: check for out of bounds index
	  (molecule index provided in input)

2007-11-30 11:27  tlaino

	* [r6644] mm_mapping_library.F, topology.F, topology_util.F:
	  mapping library for GROMOS topology files

2007-11-30 10:36  tlaino

	* [r6643] topology.F, topology_gromos.F: ALWAYS give the element
	  name to atoms, indipendently of gromos/charmm/amber input files.
	  getting rid of a write_gromos topology routine that was just a
	  dump_psf (no duplicated code)

2007-11-28 18:01  jgh

	* [r6642] OBJECTDEFS, coefficient_types.F, cp_control_types.F,
	  cp_ddapc.F, cp_ddapc_util.F, dg_rho0_types.F, dgs.F,
	  et_coupling.F, harris_force.F, harris_functional.F, kg_density.F,
	  kg_energy.F, kg_force.F, kg_gpw_collocate_den.F,
	  kg_gpw_correction.F, kg_gpw_pw_env_methods.F, kg_kxc.F,
	  kg_rho_methods.F, kg_rho_types.F, library_tests.F,
	  molecular_states.F, pme.F, pw_pool_types.F, pw_types.F,
	  qmmm_gpw_energy.F, qmmm_gpw_forces.F, qs_collocate_density.F,
	  qs_electric_field_gradient.F, qs_energy.F,
	  qs_environment_methods.F, qs_environment_types.F, qs_epr_hyp.F,
	  qs_integrate_potential.F, qs_kpp1_env_methods.F,
	  qs_kpp1_env_types.F, qs_ks_methods.F, qs_ks_qmmm_methods.F,
	  qs_ks_qmmm_types.F, qs_ks_types.F, qs_linres_epr_bind0.F,
	  qs_linres_epr_current.F, qs_linres_epr_nablavks.F,
	  qs_linres_epr_utils.F, qs_linres_nmr_current.F,
	  qs_linres_nmr_shift.F, qs_linres_nmr_utils.F, qs_loc_methods.F,
	  qs_localization.F, qs_rho0_ggrid.F, qs_rho0_types.F,
	  qs_rho_methods.F, qs_rho_types.F, qs_scf.F, qs_scf_post.F,
	  qs_wf_history_methods.F, xc_pot_saop.F, xray_diffraction.F:
	  Refactoring PW grid code: 4th round
	  Remove coeff_type and all its special routines
	  Use pw_p_type instead

2007-11-28 14:19  fschiff

	* [r6640] input_cp2k.F, vibrational_analysis.F: added the
	  possibility to track all modes (the program finds) in a specified
	  range
	  added additional output

2007-11-26 16:25  mguidon

	* [r6637] four_center_integrals.F, x_hf.F: Some cache miss
	  optimizations

2007-11-26 12:43  tlaino

	* [r6636] input_cp2k.F, vibrational_analysis.F: Using allocatable
	  for dummies arguments is an extension (maybe 200N?) .
	  One of the arguments was passed without the ALLOCATABLE specs and
	  this was giving
	  an error of a non allocated array. Converting the "global" arrays
	  to pointed and
	  keping only the local one as allocatable.
	  
	  Everytime a unit is requested, once the IO is finished the unit
	  must be given back.
	  
	  Molden output cannot be embedded in an if like (IF (ionode)..)
	  this does not guarantee
	  that on a specific machine the output will really be there. Once
	  you've asked for the IO
	  unit you know who will print the info just checking if the unit
	  is > 0 on a local processor.
	  
	  TEST_TYPE 8 does not work because the output is different.
	  Changed the output and added also
	  another TEST_TYPE for this specific run.
	  
	  Strange behavior observed in parallel.

2007-11-26 10:19  fschiff

	* [r6633] cp2k_runs.F, input_constants.F, input_cp2k.F,
	  vibrational_analysis.F: Implemented a Divdson algorithm for mode
	  selective vibrational analysis.
	  In addition vibrational analysis without frozen atoms writes now
	  an output file in
	  molden format

2007-11-26 10:09  jgh

	* [r6632] cp_control_utils.F, input_constants.F, input_cp2k_dft.F,
	  input_cp2k_qmmm.F, pw_grids.F, pw_types.F, qmmm_gpw_energy.F,
	  qmmm_gpw_forces.F, qs_collocate_density.F,
	  qs_integrate_potential.F, real_space_test.F, xc.F,
	  xc_rho_set_types.F, xray_diffraction.F: Refactoring PW grid code:
	  3rd round;
	  Delete linear interpolation and 2 point finite difference
	  derivatives;
	  Change (and reset) one regtest

2007-11-24 16:09  vondele

	* [r6631] four_center_integrals.F, x_hf.F: added some bin timing
	  code

2007-11-24 11:35  tlaino

	* [r6630] fist_nonbond_force.F: cosmetics

2007-11-24 11:03  vondele

	* [r6629] machine.F: slightly improve m_walltime

2007-11-23 17:28  jgh

	* [r6628] nddo_methods.F, qmmm_se_energy.F, qmmm_se_forces.F,
	  semi_empirical_int_ana.F, semi_empirical_integrals.F,
	  semi_empirical_parameters.F: NDDO short range integrals fo EWALD;
	  some new parameter sets added

2007-11-23 15:20  mguidon

	* [r6627] four_center_integrals.F, libint_interface.F,
	  message_passing.F, x_hf.F: Replaced some mp_sum by
	  mp_send/receive

2007-11-23 14:39  tlaino

	* [r6626] qmmm_elpot.F: prettify

2007-11-23 14:31  tlaino

	* [r6625] ewalds.F: cosmetics

2007-11-23 09:02  vweber

	* [r6624] qs_linres_nmr_atom_current.F: fix problem with small
	  exponent, add a reg and reset few regs.

2007-11-22 17:58  tlaino

	* [r6623] qs_dftb_coulomb.F, spme.F: merging spme for DFTB and MM.
	  optional arguments in get_patch are non-optional
	  anymore (let's save some cpu time avoiding those checks)

2007-11-22 17:46  jgh

	* [r6622] cp_control_types.F, cp_control_utils.F,
	  ewald_environment_types.F, header.F, input_cp2k_dft.F,
	  nddo_methods.F, qs_environment.F: Prepare for periodic NDDO code:
	  Input and program flow

2007-11-22 15:35  tlaino

	* [r6621] coefficients.F: remove files not compiled anymore..

2007-11-22 14:40  jgh

	* [r6620] OBJECTDEFS, kg_density.F, kg_energy.F, kg_force.F,
	  kg_gpw_collocate_den.F, pw_grids.F, pw_types.F,
	  qs_collocate_density.F, qs_dftb_coulomb.F, qs_kpp1_env_methods.F,
	  qs_ks_methods.F, qs_linres_epr_current.F,
	  qs_linres_nmr_current.F, qs_rho0_ggrid.F, qs_scf_post.F, spme.F,
	  xray_diffraction.F: Refactoring PW grid: 2nd round

2007-11-22 12:11  vweber

	* [r6619] qs_operators_ao.F: rm duplicated code and fix bug with
	  atom without soft function.

2007-11-22 11:16  tlaino

	* [r6618] fist_nonbond_env_types.F, fist_nonbond_force.F: bug fix
	  nonbonded forces for multiple potentials (added 1 regtest)

2007-11-22 09:12  tlaino

	* [r6617] fist_neighbor_list_control.F, fist_neighbor_list_types.F,
	  fist_neighbor_lists.F: cleaning

2007-11-21 17:03  mguidon

	* [r6616] libint_interface.F: Make NAG happy

2007-11-21 15:35  mguidon

	* [r6615] four_center_integrals.F, qs_environment.F, x_hf.F:
	  Removed all calls to gto_get_basis

2007-11-21 14:39  vweber

	* [r6614] qs_linres_nmr_atom_current.F: a memory leak... thanks
	  Teo.

2007-11-21 12:48  vweber

	* [r6611] input_cp2k_dft.F, qs_linres_nmr_atom_current.F,
	  qs_loc_control.F, qs_loc_methods.F: fixed parallel nb-list and
	  summation of the distributed sigma_local.
	  added max_iter and eps_localization to the localization modules.

2007-11-21 11:32  tlaino

	* [r6610] csvr_system_utils.F: Bug fix by G. Bussi for CSVR
	  thermostat. reset 3 regtests.

2007-11-21 11:20  tlaino

	* [r6609] fist_neighbor_lists.F: Bug fix FIST neighbot lists when
	  interaction radius is larger than cell size. Reset 62 regtests
	  due
	  to WRONG RESULTS. Fist neighbor lists were rewritten on the basis
	  of the original ones (similar to the
	  QS ones), with identical numerical results between the old and
	  the new version.
	  Keep your eyes opened for QS calculations. I suspect that the
	  same kind of bug is present also in QS NL.
	  The bug was addressed by Toon.

2007-11-21 07:15  tlaino

	* [r6608] fist_neighbor_lists.F: fist neighbor lists speed-up: use
	  correct indexes for subcell and cell. resetting 1 regtest
	  (numerics)

2007-11-20 23:34  vondele

	* [r6607] ewald_pw_types.F, input_cp2k_poisson.F: A first result of
	  the new domain decomposition:
	  use correct border size for distributed grids for SPME/PME,
	  make distributed grids the default. SPME up to 2 times faster in
	  parallel.

2007-11-20 21:21  vondele

	* [r6606] ewald_pw_types.F, kg_gpw_collocate_den.F,
	  message_passing.F, pme.F, pme_tools.F, qs_collocate_density.F,
	  qs_dftb_coulomb.F, qs_integrate_potential.F,
	  qs_linres_epr_current.F, qs_linres_nmr_current.F,
	  qs_rho0_ggrid.F, real_space_test.F, realspace_grid_types.F,
	  realspace_task_selection.F, spme.F: Introduce a new (fully 3D)
	  domain decomposition for the realspace grids,
	  which improves memory usage and/or scalability of classical and
	  DFT
	  parts of the code (Matt Watkins & Joost)

2007-11-20 13:46  mguidon

	* [r6605] four_center_integrals.F, x_hf.F: Minor optimization of
	  far-field screening

2007-11-20 12:00  mguidon

	* [r6604] four_center_integrals.F, x_hf.F: Replacing mp_sum with
	  mp_send/receive for communication of density/KS matrix.

2007-11-19 16:44  tlaino

	* [r6603] ewald_pw_types.F, input_constants.F,
	  input_cp2k_poisson.F, ps_wavelet_types.F, pw_poisson_methods.F,
	  pw_poisson_types.F: Towards a correct poisson solver for MM/DFTB
	  calculations. Regtests are not failing
	  anymore but results are still wrong. next commit should fix the
	  proper behavior of
	  poisson solver.

2007-11-19 11:41  jgh

	* [r6602] OBJECTDEFS, coefficient_types.F, dgs.F, ewald_pw_types.F,
	  ewald_spline_util.F, kg_rspw_methods.F, library_tests.F,
	  pw_env_methods.F, pw_grid_info.F, pw_grids.F,
	  pw_poisson_methods.F, pw_pool_types.F, pw_types.F,
	  qs_ks_methods.F, qs_rho_methods.F, qs_wf_history_methods.F:
	  Refactoring PW grid: 1st round

2007-11-18 19:37  tlaino

	* [r6601] input_cp2k_mm.F: doc typo (Toon)

2007-11-18 19:37  tlaino

	* [r6600] fist_neighbor_list_types.F: bug fix

2007-11-18 09:59  tlaino

	* [r6599] gopt_f_types.F: bug fix

2007-11-18 09:57  tlaino

	* [r6598] gopt_f_types.F: bug fix (valgrind)

2007-11-17 15:40  tlaino

	* [r6597] csvr_system_dynamics.F, csvr_system_mapping.F,
	  csvr_system_types.F, extended_system_dynamics.F,
	  extended_system_init.F, extended_system_mapping.F,
	  extended_system_types.F, input_constants.F, input_cp2k_motion.F,
	  input_cp2k_restarts.F, md_conserved_quantities.F, qmmm_main.F,
	  qmmm_types.F, thermostat_mapping.F, thermostat_methods.F,
	  thermostat_types.F, thermostat_utils.F: Thermostats: general
	  thermostatting regions. for more info see message [CP2K:398] on
	  the CP2K google forum
	  (http://groups.google.com/group/cp2k). Added several more
	  regtests covering the new functionalities.

2007-11-16 14:43  mguidon

	* [r6595] x_hf.F: Make PGI happy

2007-11-16 14:20  mguidon

	* [r6593] four_center_integrals.F, x_hf.F, x_hf_distribution_mc.F:
	  Improved load balance of load balance for large number of cpus

2007-11-16 12:09  tlaino

	* [r6592] input_cp2k_restarts.F: getting rid of useless/redundat
	  code

2007-11-15 18:10  mguidon

	* [r6591] four_center_integrals.F, x_hf.F: Allow for smaller
	  compression cache sizes. Saves some memory

2007-11-15 15:45  tlaino

	* [r6590] cp_units.F: bug fix for au_e unit pointed by Toon.

2007-11-15 14:20  tlaino

	* [r6588] constraint.F: cosmetics

2007-11-15 14:11  tlaino

	* [r6587] input_cp2k_mm.F: fix typo (Toon)

2007-11-15 13:19  vweber

	* [r6586] qs_linres_nmr_atom_current.F, qs_linres_nmr_shift.F: nmr
	  update, added local chi

2007-11-15 12:25  vweber

	* [r6585] basis_set_types.F: out of bound for atom without soft
	  function.

2007-11-15 11:25  mguidon

	* [r6583] OBJECTDEFS, four_center_integrals.F, libint_interface.F,
	  libint_wrapper.F: Added some hacks to use LIBINT with other
	  compilers than G95. See /cp2k/libint_tools for details

2007-11-14 15:55  jgh

	* [r6580] input_constants.F, input_cp2k_dft.F, kg_scf_post.F,
	  qs_moments.F, qs_scf_post.F: Improved electrical moments, 2 new
	  regtests

2007-11-14 13:19  vondele

	* [r6578] cube_utils.F, kg_gpw_pw_env_methods.F, kg_rspw_methods.F,
	  mm_collocate_potential.F, pw_env_methods.F, pw_grid_types.F,
	  pw_grids.F, qmmm_pw_grid.F, qs_collocate_density.F,
	  qs_integrate_potential.F, qs_ks_qmmm_methods.F,
	  realspace_grid_types.F: make the calculation of max radius more
	  tight, and more correct in the case of non-orthorhombic grids.
	  If this triggers an 'called with radius too large' error message,
	  send me a testcase. Passes regtest (with a few resets due to
	  numerics).

2007-11-12 10:37  tlaino

	* [r6555] cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F, dynamical_coeff_types.F: parallel bug
	  fixes

2007-11-12 09:40  vondele

	* [r6553] input_cp2k_poisson.F: improve description for the wavelet
	  solver, change default scf

2007-11-12 09:21  vondele

	* [r6551] integrator.F: fix a few uninitialised values in parallel

2007-11-12 00:21  tlaino

	* [r6550] bfgs_optimizer.F, cg_optimizer.F,
	  cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F, geo_opt.F, gopt_f_types.F: (1)
	  updating for all geometry optimizer the dump of information when
	  converged.
	  (2) BFGS: broadcast is NOT necessary. gradients are correct on
	  all processors and not only on master!
	  (3) common function to print trajectory (enabled all possible
	  trajectory formats, before it was available only xyz!),
	  the printing of the trajectory now is exactly the same as within
	  the MD module. reset regtest due to the new introduced
	  energy calculation at the converged geometry. added 1 with FORMAT
	  DCD for trajectory.
	  Cleaning the geo modules.

2007-11-11 12:56  tlaino

	* [r6549] OBJECTDEFS, cp_error_handling.F, cp_log_handling.F,
	  input_keyword_types.F, input_parsing.F, input_section_types.F,
	  mathlib.F, output_utilities.F, ps_wavelet_types.F,
	  qs_environment.F, qs_mo_types.F, termination.F, xas_restart.F:
	  delete output_utilities and merged the relevant subroutines in
	  cp_log_handling.. deleted the
	  print_warning function (there's already one doing the same job,
	  one more duplication out)..

2007-11-10 19:47  tlaino

	* [r6548] force_env_methods.F, input_constants.F,
	  input_cp2k_motion.F, integrator.F, md_run.F, metadynamics.F,
	  metadynamics_types.F: Getting metadyn forces out of
	  force_env_calc_energy_forces (now metadyn belongs completely to
	  the MD module)..
	  Rewriting the WALLS in metadynamics (structure and the way they
	  influence the metadynamics). adding QUADRATIC and GAUSSIAN walls.
	  bug fix REFLECTIVE walls for non-lagrangian metadynamics.
	  resetteg metadynamics regtests (due to the right counter of the
	  metadyn steps
	  compared to the MD steps, before it was implicitely wrong).
	  adding 5 new one testing walls.

2007-11-10 08:12  vondele

	* [r6547] input_cp2k_poisson.F: further ref

2007-11-09 20:58  vondele

	* [r6546] bibliography.F, ewalds.F, input_cp2k_poisson.F, pme.F,
	  spme.F: ewald, pme and spme references

2007-11-09 17:16  tlaino

	* [r6544] md.F: minor cleanup (Toon)

2007-11-09 14:23  tlaino

	* [r6543] input_cp2k_motion.F, md.F, md_util.F: possibly zeroing
	  the angular velocity when random velocity are applied and no
	  periodic boundary conditions present (Toon). Added 6 regtests.

2007-11-08 20:39  vondele

	* [r6542] bibliography.F: update a DOI

2007-11-08 16:03  vondele

	* [r6539] bibliography.F, input_cp2k_dft.F, xc_lyp.F, xc_pade.F,
	  xc_pbe.F, xc_vwn.F, xc_xbecke88.F, xc_xwpbe.F: add more
	  references for some of the common density functionals

2007-11-08 15:29  tlaino

	* [r6538] md.F, md_util.F: heavy cleaning/rewriting of the md and
	  md_util module (Toon Verstraelen and Teo). reset due to numerics
	  of 3 regtests.

2007-11-08 09:03  vondele

	* [r6536] input_cp2k_dft.F: add citations

2007-11-07 19:36  tlaino

	* [r6535] metadynamics.F, metadynamics_types.F: bug fix for HILLS
	  in periodic defined colvar

2007-11-07 18:26  tlaino

	* [r6534] colvar_methods.F: redifining torsion colvar for
	  metadynamics and other free energy calculations as
	  a function with range in (-pi,pi]

2007-11-07 14:01  vondele

	* [r6533] bibliography.F, xc_perdew_zunger.F, xc_xwpbe.F: bug fix
	  for perdew zunger local correlation

2007-11-07 13:37  fschiff

	* [r6532] ps_wavelet_types.F, ps_wavelet_util.F: bug fix for
	  parallel runs using a large number of Cpu's

2007-11-07 09:46  tlaino

	* [r6531] ewald_pw_types.F: Bug: the poisson solver NONPERIODIC for
	  the MM/DFTB contains a bug. Just added a stop
	  when one tries to use it in MM/DFTB calculations. 4 regtest
	  failing (2 old + 2 newly added that
	  can be useful to debug, since the energy of an isolated charge +1
	  must be zero). the fixing
	  will have a low priority.

2007-11-06 15:25  mguidon

	* [r6530] four_center_integrals.F, input_cp2k_hfx.F, x_hf.F: Added
	  possibility to scale compression threshold

2007-11-06 09:01  vondele

	* [r6528] cp_ddapc.F, cp_ddapc_util.F, kg_gpw_collocate_den.F,
	  mm_collocate_potential.F, molecular_states.F, mt_util.F,
	  ps_wavelet_types.F, pw_poisson_methods.F, pw_poisson_types.F,
	  qmmm_gpw_energy.F, qmmm_gpw_forces.F, qs_dftb_coulomb.F,
	  qs_electric_field_gradient.F, qs_energy.F, qs_epr_hyp.F,
	  qs_kpp1_env_types.F, qs_ks_methods.F, qs_linres_epr_bind0.F,
	  qs_linres_epr_current.F, qs_linres_epr_ownutils.F,
	  qs_linres_epr_utils.F, qs_linres_nmr_current.F,
	  qs_linres_nmr_utils.F, qs_loc_methods.F, qs_rho0_ggrid.F,
	  qs_scf_post.F, realspace_grid_cube.F: prettify files that might
	  be touched with the forthcoming realspace grid update

2007-11-05 07:39  tlaino

	* [r6527] fist_neighbor_list_types.F: fix memory leak

2007-11-04 18:28  tlaino

	* [r6526] molecular_states.F: bug fix

2007-11-02 17:31  mguidon

	* [r6525] four_center_integrals.F, x_hf.F: Bug fix periodic far
	  field screening

2007-11-02 15:48  tlaino

	* [r6524] input_cp2k_subsys.F, topology_coordinate_util.F:
	  centering

2007-11-02 12:25  vondele

	* [r6522] ep_methods.F, message_passing.F, molecular_states.F,
	  qmmm_gpw_energy.F, qs_collocate_density.F, qs_kpp1_env_types.F,
	  qs_linres_epr_current.F, qs_linres_epr_nablavks.F,
	  qs_linres_nmr_current.F, qs_loc_methods.F, qs_scf_post.F,
	  realspace_grid_cube.F: cube output also for non-orthorhombic
	  cells and distributed grids (Matt Watkins & Joost)

2007-11-01 12:44  vondele

	* [r6520] OBJECTDEFS, cube_utils.F, kg_gpw_pw_env_methods.F,
	  level_shift.F, pw_env_methods.F, qs_collocate_density.F,
	  qs_integrate_potential.F, qs_linres_epr_current.F,
	  qs_linres_nmr_current.F, qs_rho0_ggrid.F, realspace_grid_cube.F,
	  realspace_grid_types.F: bug fix distributed non-orthorhombic
	  grids (Matt Watkins & Joost)

2007-10-31 17:47  tlaino

	* [r6518] pint_methods.F: Enabling PIMD with all possible kind of
	  energy/forces evaluations.. added 1 regtest. resetted other due
	  to numerics
	  after the last modifications to md_ener

2007-10-31 13:20  tlaino

	* [r6516] input_cp2k_motion.F, integrator.F,
	  md_conserved_quantities.F, md_energies.F, md_environment_types.F,
	  md_run.F, md_util.F, reftraj_types.F, reftraj_util.F: cleaning

2007-10-31 11:35  marcella

	* [r6514] input_cp2k_motion.F, integrator.F,
	  md_conserved_quantities.F, md_energies.F, md_environment_types.F,
	  md_run.F, md_util.F, reftraj_types.F, reftraj_util.F: zero
	  md_ener, bug fix in comvel_control, cleaning, extension of
	  reftraj going on
	  CVS
	  ----------------------------------------------------------------------

2007-10-31 01:32  tlaino

	* [r6512] input_cp2k_motion.F, integrator.F,
	  md_conserved_quantities.F, md_energies.F, md_environment_types.F,
	  md_run.F, md_util.F, reftraj_types.F, reftraj_util.F:
	  prettifying, restoring the logic of the qmmm variable in
	  md_energies/md_conserved_qnty,
	  deleting/moving comments.

2007-10-30 17:15  marcella

	* [r6511] md_conserved_quantities.F, md_energies.F,
	  md_environment_types.F, md_run.F, md_util.F: temperature_control
	  reads the temperature stored in md_ener

2007-10-30 11:30  marcella

	* [r6509] input_cp2k_motion.F, integrator.F,
	  md_conserved_quantities.F, md_energies.F, md_environment_types.F,
	  md_run.F, md_util.F, reftraj_types.F, reftraj_util.F: The
	  calculation of constant, kinetic energy, and temperature has been
	  moved to a separated routine that is now independent from the
	  routine writing out the md output. Values of energies and
	  temperatures are stored in md_ener, in order to be availabe for
	  later use.

2007-10-29 15:56  tlaino

	* [r6507] thermostat_methods.F, thermostat_utils.F: STOP DUPLICATNG
	  CODE!!! NOW!!!

2007-10-29 15:25  tlaino

	* [r6506] md_run.F, reftraj_types.F, reftraj_util.F: Bug fixing in
	  Rome: the wild use of retain/release.. bug fix memory leaks..
	  reftraj type was
	  never deallocated. prettifying

2007-10-29 10:02  krack

	* [r6504] basis_set_types.F: enable handling of long basis set
	  lines

2007-10-29 09:57  krack

	* [r6503] bfgs_optimizer.F: BFGS: print final requested structure
	  data

2007-10-29 06:53  marcella

	* [r6499] OBJECTDEFS, extended_system_mapping.F, fist_force.F,
	  input_cp2k_motion.F, integrator.F, md_energies.F,
	  md_environment_types.F, md_run.F, reftraj_types.F,
	  reftraj_util.F, thermostat_methods.F, thermostat_utils.F: Change
	  in reftraj set up to extend to more options for the analysis of
	  trajectories

2007-10-27 18:18  vondele

	* [r6496] cp2k_runs.F, input_keyword_types.F,
	  input_section_types.F, reference_manager.F: improve the format of
	  the citations in the input manual

2007-10-26 09:29  vondele

	* [r6492] basis_set_types.F, bibliography.F, cp2k_runs.F,
	  input_cp2k_subsys.F, reference_manager.F: fix bug with article
	  numbers,
	  add molopt reference,
	  provide link to all references from the main input page

2007-10-24 19:46  vondele

	* [r6482] machine.F: work around one more problem on XT3 (pgf90
	  defines __PGI)

2007-10-24 18:16  vondele

	* [r6479] lib/OBJECTDEFS, message_passing.F: New Makefile for CP2K.
	  Finally we will be able to remove forpar.
	  
	  Requires an update of the makefiles and tools subdirectories of
	  CP2K.
	  Forpar contained several bugs and had become unmaintainable,
	  dependencies
	  have been incorrect (causing e.g. miscompilations that needed
	  realcleans).
	  This is now solved by using makedepf90 to correctly generate
	  dependencies.
	  In order to avoid recompilation cascades the makefile has now
	  been changed
	  so that dependencies are through *.mod files. If a compiler
	  doesn't touch
	  a mod file that is unchanged (e.g. g95) compilation cascades are
	  avoided.
	  The corrected dependencies, however, still imply that more files
	  need recompilation if a module changes (but a clean or realclean
	  should never be needed).
	  Several more cleanups have been made in the makefile. In
	  particular, it is now possible to avoid
	  completely cpp steps if the Fortran compiler can deal with cpp
	  statements.
	  By putting the correct flags for the Fortran compiler
	  (e.g. '-free -fpp' or '-ffree-form -cpp') and defining 'CPP = '
	  in the arch
	  file a build can be speed up significantly (now the fastest CP2K
	  build is 30sec.
	  vs 75sec. before the update (on opt3)).
	  
	  All unneeded files in the cp2k/tools directory (including forpar)
	  will be removed soon.

2007-10-24 15:29  mguidon

	* [r6477] four_center_integrals.F, x_hf.F,
	  x_hf_compression_methods.F: A few optimizations

2007-10-24 10:23  mguidon

	* [r6474] OBJECTDEFS, four_center_integrals.F, libint_interface.F,
	  x_hf.F, x_hf_compression_methods.F: Added compression algorithm
	  for electron repulsion integrals

2007-10-23 13:00  vondele

	* [r6472] cp2k_runs.F: another cpp-ishly correct piece of code ?

2007-10-23 08:50  vondele

	* [r6471] qs_localization_methods.F: fix cpp-ism

2007-10-23 06:35  vondele

	* [r6470] mathconstants.F: remove now meaningless comments

2007-10-23 00:04  tlaino

	* [r6469] lib/fftmkl_lib.F: modifying the interface to the MKL FFT
	  library so that it works with MPI (Ben Levine)

2007-10-23 00:03  tlaino

	* [r6468] mathconstants.F: The CMPLX function is not permitted in
	  an initialization expression (part of F2063. In
	  2063 Zefram Cochrane will make the Earth's first warp flight..
	  waiting for this event
	  let's just avoid the CMPLX function ;-) )

2007-10-22 14:03  vondele

	* [r6467] environment.F, f77_interface.F, gamma.F, mathconstants.F:
	  make math constants really constants, introduce the inverse
	  factorial, use in gamma

2007-10-22 13:47  vondele

	* [r6466] ps_wavelet_types.F: cite wavelet references in code path

2007-10-20 12:08  vondele

	* [r6465] four_center_integrals.F: add syncs to clarify timings

2007-10-19 21:17  vondele

	* [r6464] input_section_types.F: speedup a surprisingly hot loop

2007-10-19 20:41  vondele

	* [r6463] four_center_integrals.F, libint_interface.F: speedup HFX
	  forces (3.3x)

2007-10-19 18:55  vondele

	* [r6462] lib/fftw3_lib.F: fix typo / add implicit none

2007-10-18 19:13  tlaino

	* [r6461] neb_methods.F, vibrational_analysis.F: removing just
	  debug statements..

2007-10-18 18:28  tlaino

	* [r6460] vibrational_analysis.F: restoring writing..

2007-10-18 18:11  vondele

	* [r6459] replica_types.F, vibrational_analysis.F: remove a
	  'CPPostconditionNoFail' which caused failure (?!).
	  Having a non-commensurate number of CPUs now works fine.

2007-10-18 16:42  vondele

	* [r6458] message_passing.F, replica_types.F: some output for a
	  replica to mpi process correspondence.

2007-10-18 16:30  tlaino

	* [r6457] erf_fn.F, ewalds.F, fist_neighbor_list_control.F,
	  input_constants.F, input_cp2k_dft.F, mc_coordinates.F,
	  mc_ensembles.F, mc_ge_moves.F, mc_moves.F, mc_run.F, mc_types.F,
	  qs_core_hamiltonian.F, qs_oce_methods.F: getting rid of few
	  useless preprocessing instructions from source files..
	  separating output from qs_core_hamiltonian and just indenting
	  properly..
	  cosmetics around..

2007-10-18 14:25  vondele

	* [r6456] vibrational_analysis.F: avoid a rep env write

2007-10-18 13:56  vondele

	* [r6455] gopt_f_types.F: bug fix in the convergence criteria for
	  geometry optimisation

2007-10-18 13:28  vondele

	* [r6454] bfgs_optimizer.F, bibliography.F, cg_optimizer.F,
	  cp_lbfgs.F, cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F, geo_opt.F, gopt_f_types.F,
	  input_cp2k_motion.F: fix lbfgs to check convergence from the
	  default criteria first, add a reference for lbfgs.

2007-10-18 09:06  vondele

	* [r6453] fft_tools.F: remove debug statement

2007-10-18 07:49  vondele

	* [r6452] gopt_f_types.F, input_cp2k_motion.F: change GEO_OPT
	  section layout, putting method specific options in their own
	  section.

2007-10-17 22:27  tlaino

	* [r6451] header.F, qs_ot_scf.F: article information printed
	  through the bibliography reference.. no need to have
	  duplicated info in the output

2007-10-17 22:26  tlaino

	* [r6450] sparse_matrix_output.F: generalizing output to
	  non-symmetric sparse matrix

2007-10-17 16:44  fawzi

	* [r6448] OBJECTDEFS: added cp_str_cache

2007-10-17 16:42  fawzi

	* [r6447] cp_str_cache.F: preliminary version of the string cache
	  (to improve input reading and storage of multilines of
	  characters).

2007-10-17 16:40  fawzi

	* [r6446] cp_files.F: added function to get eof iostat code.
	  prettify

2007-10-17 15:36  vondele

	* [r6445] environment.F, fft_tools.F, global_types.F, input_cp2k.F,
	  lib/fftw3_lib.F, library_tests.F: FFTW3 based runs now
	  automatically import wisdom from /etc/fftw/wisdom. This can
	  speedup FFTs significantly (best seen so far is 3.5x faster for a
	  128x128x128 grid), though we only really benefit for serial runs
	  due to the large overheads in the parallel case. Added
	  FFTW_WISDOM_FILE_NAME to provide a non-default wisdom file, which
	  can be generated with the tool fftw-wisdom (part of an fftw
	  installation) and the script cp2k/tools/cp2k-wisdom.

2007-10-16 19:03  tlaino

	* [r6443] qs_scf_post.F: bug fix PRINT_LEVEL DEBUG for GAPW

2007-10-16 16:16  tlaino

	* [r6442] atomic_kind_types.F, qs_collocate_density.F,
	  soft_basis_set.F: BUG fix for GAPW + GPW_TYPE.. now it works..
	  added a regtest. Cleaning the
	  modules: atomic_kind_types and soft_basis_set.

2007-10-16 10:33  fschiff

	* [r6441] ps_wavelet_base.F, ps_wavelet_kernel.F: bug fix for pgi,
	  some more clean up

2007-10-16 08:55  fschiff

	* [r6440] lazy.F, ps_wavelet_base.F, ps_wavelet_fft3d.F,
	  ps_wavelet_kernel.F, ps_wavelet_scaling_function.F,
	  ps_wavelet_types.F, ps_wavelet_util.F: fixed hardcoded double
	  precision, got rid of the abinit exchange related stuff

2007-10-15 23:30  tlaino

	* [r6439] ps_wavelet_base.F, ps_wavelet_kernel.F,
	  ps_wavelet_scaling_function.F, ps_wavelet_util.F: bug fix intent
	  of few variables and proper initialization..

2007-10-15 18:39  tlaino

	* [r6438] qs_scf_post.F: bug fix for computing dipole with
	  localization.. added the value in debye

2007-10-15 15:44  fschiff

	* [r6437] input_cp2k_poisson.F: added allowed values for SCF_TYPE

2007-10-15 12:57  vondele

	* [r6435] bibliography.F, input_cp2k_motion.F, md.F: add references
	  for the isokinetic ensemble

2007-10-15 10:42  vondele

	* [r6434] pw_poisson_methods.F: Plug memory leak

2007-10-15 10:07  vondele

	* [r6433] harris_force_types.F, lazy.F, ps_wavelet_util.F: No
	  intent for pointers (this is F2003)

2007-10-15 10:01  tlaino

	* [r6432] csvr_system_utils.F: CSVR thermostat validated by
	  G.Bussi: it works (global CSVR thermostat from 2-3 times
	  faster than global Nose-Hoover, with other regions (MASSIVE or
	  MOLECULE) it may be slower
	  than Nose-Hoover)

2007-10-15 09:26  fschiff

	* [r6431] input_constants.F: additional constants for wavelet
	  solver

2007-10-15 09:25  fschiff

	* [r6430] OBJECTDEFS, bibliography.F, input_cp2k_poisson.F, lazy.F,
	  message_passing.F, ps_wavelet_base.F, ps_wavelet_fft3d.F,
	  ps_wavelet_kernel.F, ps_wavelet_scaling_function.F,
	  ps_wavelet_types.F, ps_wavelet_util.F, pw_poisson_methods.F,
	  pw_poisson_types.F: added a new poisson solver for free and
	  surface (XZ) boundary conditions (needs about 3 Angstrom of
	  vacuum at the boundary
	  solver is based on wavelets (see refernces)

2007-10-12 23:56  tlaino

	* [r6429] call_collocate_omp.f90, kg_gpw_collocate_den.F,
	  qs_collocate_density.F, qs_integrate_potential.F,
	  qs_linres_epr_current.F, qs_linres_nmr_current.F,
	  qs_operators_ao.F: OMP for full cp2k (Ben Levine). full regtest
	  passes (with few instability problems
	  for regtests UKS-NMR and few of DDAPC). together with a weekly
	  valgrind regtest
	  there will be also another regtest to check that OMP version will
	  be preserved
	  through developments..

2007-10-12 12:42  marcella

	* [r6428] md_conserved_quantities.F: bug fix

2007-10-12 09:10  tlaino

	* [r6427] dynamical_coeff_types.F, extended_system_init.F, md.F,
	  neb_md_utils.F: Using the global random number generator in a
	  real global way.. this generator
	  should always be called from all processors.. if a local one is
	  needed, please,
	  create one locally and destroy it immediately after..

2007-10-12 07:51  tlaino

	* [r6426] bibliography.F, csvr_system_types.F,
	  extended_system_types.F, input_cp2k_motion.F: adding references
	  for available thermostats

2007-10-11 22:11  tlaino

	* [r6425] csvr_system_dynamics.F, csvr_system_types.F,
	  csvr_system_utils.F, input_cp2k_check.F, input_cp2k_motion.F,
	  input_cp2k_restarts.F, thermostat_methods.F, thermostat_types.F:
	  CSVR thermostat enabled and working.. added several regtests
	  covering all the
	  possibility of usage of the new thermostat (particles, KG coeffs,
	  shells, barostat)..
	  Finally: LAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAND!..

2007-10-11 15:21  tlaino

	* [r6424] OBJECTDEFS, csvr_system_dynamics.F, csvr_system_init.F,
	  csvr_system_mapping.F, csvr_system_types.F, csvr_system_utils.F,
	  extended_system_dynamics.F, extended_system_init.F,
	  extended_system_mapping.F, extended_system_types.F,
	  input_cp2k_check.F, input_cp2k_motion.F, input_cp2k_restarts.F,
	  input_cp2k_subsys.F, md_conserved_quantities.F,
	  thermostat_mapping.F, thermostat_methods.F, thermostat_types.F,
	  thermostat_utils.F: More for CSVR thermostat: completed all the
	  files handling the MD of the thermostat,
	  the generation of the random numbers in parallel and several
	  other pieces of cosmetics around..
	  Now I can say that: LAAAAAAAAAAAAAAAAAAAAAAAAAAAAAND! ;-) still
	  something to debug though..

2007-10-11 13:44  marcella

	* [r6422] input_cp2k.F, input_cp2k_check.F: restart for the
	  shell%NOSE%THERMOSTAT

2007-10-10 14:24  tlaino

	* [r6420] extended_system_dynamics.F, integrator.F,
	  thermostat_methods.F, thermostat_utils.F: Merging thermostat for
	  (particles and particle_set) and (shells and shell_set)
	  useless duplicated code.. now we've just one thermostat to be
	  applied for
	  thermostating particles and shells.. no changes in regtest..

2007-10-09 17:20  tlaino

	* [r6419] OBJECTDEFS, csvr_system_init.F, csvr_system_mapping.F,
	  csvr_system_types.F, extended_system_types.F, input_cp2k_check.F,
	  md.F, thermostat_methods.F, thermostat_types.F: Activating the
	  new files for CSVR.. deleting redundant code from the restart
	  part of the thermostat and bug fixing the restart for thermostat
	  for the new
	  CSVR type. cosmetics..

2007-10-09 11:40  tlaino

	* [r6418] OBJECTDEFS, csvr_system_init.F, csvr_system_mapping.F,
	  csvr_system_types.F, extended_system_init.F,
	  extended_system_mapping.F, extended_system_types.F,
	  input_cp2k_motion.F, md.F, nhc_mapping.F, thermostat_mapping.F,
	  thermostat_methods.F, thermostat_types.F, thermostat_utils.F:
	  Removing useless info from simpar.. no need to have information
	  stored about
	  thermostat in the simulation parameter type.. renaming
	  nhc_mapping into a more
	  consisten filename.. adding two more files for CSVR thermostat..
	  Due to numerics
	  1 reset..

2007-10-08 19:34  tlaino

	* [r6417] extended_system_dynamics.F, extended_system_init.F,
	  extended_system_types.F, input_cp2k_restarts.F, integrator.F,
	  md_conserved_quantities.F, nhc_mapping.F, thermostat_mapping.F,
	  thermostat_methods.F: Grouping more structures common to
	  different kind of thermostats.. reset 1 regtest
	  due to numerics.. removing other useless pieces of code..

2007-10-07 18:15  tlaino

	* [r6416] OBJECTDEFS, barostat_types.F, extended_system_dynamics.F,
	  extended_system_init.F, extended_system_types.F,
	  init_extended_system_types.F, init_extended_system_variables.F,
	  integrator.F, md.F, nhc_mapping.F, thermostat_methods.F:
	  cosmetics.. merging two files + renaming. get rid of nose_shell
	  logical.
	  Redundancy not needed anylonger..

2007-10-06 18:02  tlaino

	* [r6415] input_cp2k_restarts.F: Duplicated code:
	  RAAAAAAAAAAAAAAAAAAAAAAAAUS! I wonder whether this story
	  (the one of duplicating code instead of reusing old one) will
	  never end..

2007-10-06 17:20  tlaino

	* [r6414] extended_system_dynamics.F, input_constants.F,
	  input_cp2k_motion.F, input_cp2k_restarts.F, integrator.F,
	  md_conserved_quantities.F, md_environment_types.F,
	  thermostat_methods.F, thermostat_types.F: Getting rid of
	  nose-hoover in integrator. Generalization to thermostat. Getting
	  rid of interface for NH and getting rid of old never used code.
	  Ready to activate
	  the CSVR thermostat.

2007-10-05 18:42  tlaino

	* [r6413] input_cp2k_restarts.F: bug fix save_mem with geo_opt

2007-10-05 18:16  tlaino

	* [r6412] init_extended_system_types.F, nhc_mapping.F,
	  thermostat_mapping.F, thermostat_methods.F: Molecular or massive
	  thermostats are not allowed with intermolecular constraints. Bug
	  Fixed 2 regtests.
	  Added a stop in such cases.

2007-10-05 14:26  tlaino

	* [r6411] force_fields_all.F, init_extended_system_types.F,
	  input_cp2k_motion.F, md.F, md_conserved_quantities.F,
	  md_energies.F, molecule_kind_types.F, molecule_types_new.F,
	  nhc_mapping.F, thermostat_mapping.F, thermostat_methods.F,
	  thermostat_types.F, thermostat_utils.F: Common initialization for
	  particles and shell.. adding one more regtest for
	  REGION molecule for shell and resetting one regtest from the last
	  commit.

2007-10-04 08:41  marcella

	* [r6408] extended_system_dynamics.F, input_cp2k_motion.F,
	  integrator.F, md.F, md_conserved_quantities.F, md_energies.F:
	  monitoring of the temperature of each kind

2007-10-04 06:43  vondele

	* [r6407] csvr_system_utils.F: fix some strange CR problem on AIX

2007-10-03 20:06  tlaino

	* [r6406] csvr_system_utils.F: patch provided by G. Bussi for DOF
	  equal 1

2007-10-03 14:51  tlaino

	* [r6405] nhc_mapping.F: Removing useless code.. 1 regtest failing
	  in parallel after the last commit regarding
	  the shell thermostat. in my opinion the thermostat over shells
	  (massive and
	  molecule) is wrong. they give different numbers in serial and in
	  parallel and this is
	  already an indication that something is wrong. the only correct
	  one is the global.

2007-10-03 12:40  marcella

	* [r6404] nhc_mapping.F: thermostat region molecule for shell-core
	  motion

2007-10-03 09:43  krack

	* [r6403] bfgs_optimizer.F, termination.F: * check alloc/dealloc
	  status
	  * write final particle information, if converged

2007-10-02 18:44  tlaino

	* [r6402] OBJECTDEFS, extended_system_dynamics.F,
	  extended_system_types.F, init_extended_system_types.F,
	  init_extended_system_variables.F, input_constants.F,
	  input_cp2k_restarts.F, md_conserved_quantities.F, nhc_mapping.F,
	  thermostat_mapping.F, thermostat_types.F, thermostat_utils.F:
	  cleaning the parallelization schemes of thermostats and splitting
	  the
	  mapping part common to all "possible" kind of thermostats..

2007-10-02 08:32  tlaino

	* [r6400] OBJECTDEFS, barostat_types.F, extended_system_dynamics.F,
	  extended_system_types.F, init_extended_system_types.F,
	  init_extended_system_variables.F, integrator.F, md.F,
	  md_conserved_quantities.F, md_environment_types.F, md_run.F,
	  nhc_mapping.F, thermostat_methods.F, thermostat_types.F,
	  thermostat_utils.F: restructuring the thermostats (one for each
	  kind of system to thermostat).. several cleaning around..
	  still in the middle of the ocean.. no Land yet..

2007-10-01 11:45  mguidon

	* [r6399] four_center_integrals.F, input_cp2k_hfx.F,
	  libint_interface.F, x_hf.F, x_hf_distribution_mc.F: Activate MC
	  keywords

2007-10-01 07:19  tlaino

	* [r6398] machine_pgi.F: patch by Axel

2007-09-30 12:26  tlaino

	* [r6397] init_extended_system_types.F, md_run.F,
	  thermostat_types.F: fix uninitialized variable (valgrind regtest)

2007-09-30 12:24  tlaino

	* [r6396] four_center_integrals.F, x_hf.F: less than 31
	  characters..

2007-09-28 17:23  tlaino

	* [r6395] barostat_types.F, free_energy_methods.F,
	  input_cp2k_restarts.F, integrator.F, md_conserved_quantities.F,
	  md_energies.F, md_environment_types.F, md_run.F, md_util.F,
	  thermostat_types.F, velocity_verlet_control.F, wiener_process.F:
	  Getting rid of the array of force_env in MD:
	  RAAAAAAAAAAAAAAAAAAAAAAAAAUS!

2007-09-28 15:33  mguidon

	* [r6393] input_cp2k_hfx.F: Clean up. New input structure.

2007-09-28 15:32  mguidon

	* [r6392] OBJECTDEFS, four_center_integrals.F, input_constants.F,
	  input_cp2k_dft.F, libint_interface.F, qs_ks_methods.F, x_hf.F:
	  Clean up. New input structure

2007-09-28 13:44  vondele

	* [r6390] cp2k_runs.F, farming_methods.F, farming_types.F,
	  input_cp2k.F, message_passing.F: add a master-slave mode for
	  doing farming.
	  This improves load balance in the case where jobs of unequal
	  lenght are being processed.
	  Allow for dependencies between jobs in a farming run.

2007-09-28 13:39  vondele

	* [r6389] OBJECTDEFS, cp2k.F, cp2k_info.F, environment.F: add
	  additional flags for a version string,
	  a license printout, add CP2K to the references,
	  and adjust some CP2K| output.
	  This requires a Makefile update.

2007-09-28 13:02  tlaino

	* [r6388] OBJECTDEFS, bfgs_optimizer.F, bsse.F, cg_optimizer.F,
	  colvar_methods.F, constraint_fxd.F,
	  cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F, cp_subsys_methods.F,
	  cp_subsys_types.F, cp_subsystem_methods.F, cp_subsystem_types.F,
	  dynamical_coeff_types.F, eip_environment.F,
	  eip_environment_types.F, eip_silicon.F, et_coupling.F,
	  extended_system_types.F, f77_interface.F, fist_environment.F,
	  fist_environment_types.F, force_env_methods.F, force_env_types.F,
	  fp_methods.F, free_energy_methods.F, free_energy_types.F,
	  gopt_f_types.F, input_cp2k_motion.F, input_cp2k_qmmm.F,
	  input_cp2k_restarts.F, integrator.F, kg_environment.F,
	  kg_environment_types.F, mc_control.F, mc_coordinates.F,
	  mc_ensembles.F, mc_ge_moves.F, mc_misc.F, mc_moves.F, mc_types.F,
	  md_conserved_quantities.F, md_energies.F, md_environment_types.F,
	  md_run.F, md_util.F, metadynamics.F, metadynamics_types.F,
	  mixed_environment.F, mixed_environment_types.F, neb_methods.F,
	  pint_types.F, qmmm_init.F, qmmm_main.F, qmmm_types.F,
	  qmmm_util.F, qs_debug.F, qs_environment.F,
	  qs_environment_types.F, qs_linres_epr_nablavks.F, qs_main.F,
	  qs_numerical_pressure.F, qs_resp.F, qs_scf_post.F, restraint.F,
	  thermostat_types.F, vibrational_analysis.F, wiener_process.F:
	  Array of SUBSYS: RAAAAAAAAAAAAUS!..

2007-09-27 15:01  tlaino

	* [r6384] OBJECTDEFS, input_cp2k_restarts.F, input_section_types.F,
	  md_run.F, md_util.F: Splitting md_run and grouping similar pieces
	  of code. getting rid of different ways of
	  computing kinetic energy. 1 test resetted for parallel runs due
	  to numerics.

2007-09-27 12:34  mguidon

	* [r6383] input_cp2k_dft.F: Correction of wrong default value

2007-09-27 10:39  mguidon

	* [r6380] distribution_methods.F, four_center_integrals.F,
	  input_constants.F, input_cp2k_distribution.F: Removed old Monte
	  Carlo distribution for HFX

2007-09-27 08:20  mguidon

	* [r6379] four_center_integrals.F: Missing CYCLE statement inserted

2007-09-26 16:39  mguidon

	* [r6377] OBJECTDEFS, four_center_integrals.F, qs_ks_methods.F,
	  x_hf.F, x_hf_distribution_mc.F: Faster load balancing using
	  Monte-Carlo/binning

2007-09-26 16:17  tlaino

	* [r6376] md_run.F: cleaning the MD driver: two level of calls and
	  no interfaces

2007-09-26 15:23  vondele

	* [r6375] bfgs_optimizer.F, cg_optimizer.F,
	  cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F, gopt_f_types.F, input_cp2k_motion.F:
	  rename GEOOPT section in GEO_OPT (consistent with RUN_TYPE
	  GEO_OPT)

2007-09-26 14:47  vondele

	* [r6374] cp_error_handling.F: reduce amount of output on error

2007-09-26 14:44  vondele

	* [r6373] input_cp2k.F: and of course don't make it the default

2007-09-26 14:43  vondele

	* [r6372] input_cp2k.F: add note about our linking to FFTACML being
	  buggy

2007-09-26 14:02  vondele

	* [r6371] bibliography.F, environment.F, fft_tools.F,
	  input_constants.F, input_cp2k.F, lib/fft_lib.F, lib/fftmkl_lib.F,
	  lib/fftw3_lib.F: IMPORTANT: change in FFT library selection and
	  setup, these can affect total energies significantly if you have
	  been using an FFT library different from FFTSG. All FFT libraries
	  now use by default the same grids, meaning that total energies
	  now become 'independent' from the FFT library selected (and equal
	  to FFTSG results, but with the extra speed that comes from using
	  more optimised libraries). For simulations that need capabilities
	  beyond the default FFTSG grids or that need to reproduce old
	  results, use EXTENDED_FFT_LENGTHS. Furthermore, FFTW is now the
	  default for PREFERRED_FFT_LIBRARY. If PREFERRED_FFT_LIBRARY is
	  not available, FFTW is tried first, and FFTSG is used as a
	  fall-back. The distinction between FFTW2 and FFTW3 on the
	  input-file level is gone. No regtests require reset if FFTW was
	  not linked into the code (otherwise the number depends on having
	  either FFTW2 or FFTW3 linked in).

2007-09-26 12:45  tlaino

	* [r6370] md.F: still to early for CSVR thermostat ;-)

2007-09-26 12:28  tlaino

	* [r6368] OBJECTDEFS, barostat_types.F, csvr_system_types.F,
	  csvr_system_utils.F, dynamical_coeff_types.F,
	  extended_system_types.F, free_energy_methods.F,
	  init_extended_system_types.F, input_constants.F, input_cp2k.F,
	  input_cp2k_check.F, input_cp2k_motion.F, input_cp2k_restarts.F,
	  input_cp2k_subsys.F, integrator.F, md.F,
	  md_conserved_quantities.F, md_energies.F, md_environment_types.F,
	  md_run.F, molecule_kind_types.F, nhc_mapping.F,
	  thermostat_types.F, topology_connectivity_util.F,
	  topology_input.F, topology_types.F, velocity_verlet_control.F,
	  wiener_process.F: Reorganizing thermostat and barostat - PART 1.
	  For a complete description see message:
	  "THERMOSTATs - PART 1" on cp2k google group.

2007-09-24 13:58  vondele

	* [r6366] md.F: fix a (serious) bug in the generation of the
	  initial velocities, i.e. use proper mass-weighting (provided by
	  T. Kuehne). Reset 276 regtests

2007-09-22 13:23  vondele

	* [r6360] input_cp2k_dft.F: make EXTRAPOLATION PS,
	  EXTRAPOLATION_ORDER 3 the default (101 resets)

2007-09-22 08:20  vondele

	* [r6359] input_cp2k_dft.F: make map_consistent the default, reset
	  302 regtests

2007-09-21 07:17  vondele

	* [r6358] cp2k.F, cp_files.F, f77_interface.F, machine.F,
	  message_passing.F, output_utilities.F, termination.F: try
	  flushing the output unit in case of error, so that error messages
	  hopefully make it to the user

2007-09-21 06:08  vondele

	* [r6357] md_energies.F: add two more spaces in the title line

2007-09-20 10:33  tlaino

	* [r6356] input_cp2k_motion.F, topology_psf.F: Bug fix for
	  impropers in multi_psf and ading unit to targets (HBONDS
	  constraint)

2007-09-20 09:21  vondele

	* [r6355] input_cp2k_dft.F: only write the wfn restart every 20th
	  step during the SCF and at convergence

2007-09-20 09:04  vondele

	* [r6354] environment.F, input_cp2k_dft.F, kg_gpw_fm_mol_utils.F,
	  qs_initial_guess.F, qs_mo_types.F: change in wfn restart: if
	  wfn_restart_file_name is not set, restart from the file generated
	  by the wfn restart print key (which can be the default one). All
	  regtests, with modifications to the input, passing.

2007-09-19 21:45  tlaino

	* [r6353] bsse.F: adding a check for possible user errors in input
	  file in specifying the configurations

2007-09-19 18:41  tlaino

	* [r6352] bsse.F, input_cp2k_dft.F: Making more general the bsse
	  calculation. possibility to specify charge and
	  multiplicity for the different combinatorial combinations giving
	  contribution
	  to the counterpoise correction. Added a regtest provided by Chris
	  Adriaanse
	  testing the new feature. Resetting two regtest from the last
	  commmit on
	  the FIST neighbor lists.

2007-09-19 11:07  tlaino

	* [r6351] fist_force_numer.F, fist_neighbor_list_types.F,
	  fist_neighbor_lists.F, fist_nonbond_force.F,
	  manybody_potential.F: New memory distribution for FIST neighbor
	  lists. 2 regtests resetted due to
	  numerics (10^-14).

2007-09-19 10:02  mguidon

	* [r6350] input_cp2k_dft.F: Messed up keyword description

2007-09-19 09:53  mguidon

	* [r6349] four_center_integrals.F, input_cp2k_dft.F: Added optional
	  correction to screening on initial density matrix

2007-09-17 11:46  mguidon

	* [r6347] four_center_integrals.F: Cleaning

2007-09-16 12:43  tlaino

	* [r6346] neb_utils.F, topology_xyz.F: further check when reading
	  XYZ files..

2007-09-15 10:54  tlaino

	* [r6345] pint_types.F: fixing and restoring a check for
	  pint_types..

2007-09-15 10:06  tlaino

	* [r6344] input_cp2k.F, input_cp2k_check.F: [CP2K:240] Introducing
	  a RESTART_DEFAULT that controls the default value for all
	  restartable
	  quantities.. The specification of a single RESTART_qnty overrides
	  the default value.. totally
	  clear for users..

2007-09-14 14:27  tlaino

	* [r6343] constraint.F, force_env_methods.F: bug fix intermolecular
	  constraints (zero MD step).. cleaning the lagrange
	  multipliers.. minor fixes for IO info in SHAKE and RATTLE..

2007-09-14 12:51  mguidon

	* [r6342] four_center_integrals.F, input_cp2k_dft.F, x_hf.F: Bug
	  fix load balance. Screening on initial density matrix.

2007-09-14 05:42  tlaino

	* [r6341] environment.F: Guillaume and Axel: string too short.
	  avoiding segmentation faults on some
	  platforms. Resetting due to numerics (last change on
	  preconditioner) .

2007-09-13 20:45  vondele

	* [r6340] preconditioner.F: make the preconditioner more robust
	  with respect to very bad initial guesses

2007-09-12 12:22  vweber

	* [r6337] qs_linres_epr_atom_current.F, qs_linres_epr_current.F,
	  qs_linres_epr_utils.F, qs_linres_nmr_atom_current.F,
	  qs_linres_nmr_current.F, qs_linres_nmr_utils.F,
	  qs_linres_types.F: Reinout Declerck: fixed few bugs with
	  gapw-current for uks.

2007-09-11 14:23  mguidon

	* [r6335] four_center_integrals.F, x_hf.F: Added far field
	  screening for periodic boundary conditions

2007-09-10 08:33  vondele

	* [r6333] bibliography.F, cp_control_utils.F, input_cp2k_dft.F: add
	  a couple of the dftb references to the bibliography

2007-09-09 23:55  tlaino

	* [r6332] OBJECTDEFS, bsse.F, cp_files.F, eip_environment.F,
	  eip_main.F, f77_interface.F, fist_environment.F, fist_main.F,
	  free_energy_methods.F, kg_environment.F, kg_main.F, mc_control.F,
	  mixed_environment.F, mixed_main.F, qmmm_init.F, qmmm_main.F,
	  qs_dftb_parameters.F, qs_environment.F, qs_main.F, topology.F,
	  topology_input.F: if name fail in searching dftb parameter look
	  for element.. Motion section
	  applies only for the main force_eval.. normalized the structure
	  of the qmmm..
	  prettifying and cleaning..

2007-09-07 10:52  vondele

	* [r6331] cp2k_runs.F: remove link to old file

2007-09-06 14:36  vondele

	* [r6329] environment.F, input_cp2k.F, message_passing.F: fix
	  silent print level buglet in parallel

2007-09-05 19:45  vondele

	* [r6328] topology_psf.F: fix a case of uninit charge in dump_psf

2007-09-05 18:49  vondele

	* [r6327] input_cp2k_subsys.F: 'fix' psf and pdb dump file names

2007-09-05 12:20  vondele

	* [r6326] md_energies.F: adapt format for longer simulations

2007-09-05 06:04  ikuo

	* [r6325] colvar_types.F, input_cp2k_colvar.F: Change to accept
	  multiple lines of WEIGHTS in the POINTS subsection.

2007-09-01 18:39  vondele

	* [r6324] cp_error_handling.F, message_passing.F, timings.F: some
	  more added exit codes

2007-09-01 12:31  vondele

	* [r6323] cp2k.F, cp_files.F, message_passing.F: generate non-zero
	  exit code ($?) on error, gets rid of memory leak messages after
	  failed runs with g95.

2007-08-31 17:25  tlaino

	* [r6322] input_cp2k_motion.F, md.F, topology_constraint_util.F,
	  topology_input.F, topology_types.F: Extending EXCLUDE_QM and
	  EXCLUDE_MM to all type of constraints. Adding warning
	  when molname is not defined. Adding warning if
	  temperature_tolerance is ON .
	  Adding 8 more regtests for all constraints and both exclude
	  possibilities.

2007-08-30 23:49  tlaino

	* [r6321] topology_constraint_util.F, topology_generate_util.F:
	  Axel: typos bug fix.

2007-08-30 18:40  tlaino

	* [r6320] extended_system_dynamics.F, nhc_mapping.F: bug fix
	  thermostat (nvt) with fixed atom constraints (now it works both
	  with global and molecule NHCOPT option): resetted 2 regtests
	  added 2 new.

2007-08-30 16:45  tlaino

	* [r6319] four_center_integrals.F: fixing for other compilers and
	  typo

2007-08-30 16:06  mguidon

	* [r6318] four_center_integrals.F, x_hf.F: Added far field
	  screening for 1/R and erfc(wR)/R in non periodic case.

2007-08-29 11:12  vweber

	* [r6317] qs_linres_types.F: fixed few reference to disassociated
	  pointers.

2007-08-28 13:38  vweber

	* [r6316] OBJECTDEFS, qs_collocate_density.F,
	  qs_linres_epr_atom_current.F, qs_linres_epr_bind0.F,
	  qs_linres_epr_current.F, qs_linres_epr_nablavks.F,
	  qs_linres_epr_op.F, qs_linres_epr_ownutils.F,
	  qs_linres_epr_utils.F, qs_linres_module.F, qs_linres_types.F,
	  qs_modify_pab_block.F: Reinout Declerck: epr update.

2007-08-28 13:13  tlaino

	* [r6315] input_cp2k_mm.F: fixing input references..

2007-08-28 09:14  vweber

	* [r6314] ai_angmom.F: fixed performance problem that shows up with
	  the nag compiler.

2007-08-27 11:44  tlaino

	* [r6313] force_fields_all.F: clarifying output

2007-08-26 21:00  tlaino

	* [r6312] md.F: cleaning unuseful things.. redundant..

2007-08-26 14:16  tlaino

	* [r6311] force_env_methods.F, md.F: Philly's bug fix ;-)..
	  contraint init bug fix for g3x3 nd g4x6 (just a reminder: md_run
	  needs
	  some cleaning in the core-shell part)

2007-08-23 19:42  vondele

	* [r6310] machine_nag.F: avoid system to move file

2007-08-23 18:16  vondele

	* [r6309] machine_g95.F: avoid system call for file move, use
	  rename

2007-08-23 15:00  vondele

	* [r6308] qs_dftb_coulomb.F: fix lsd bug

2007-08-22 09:39  vondele

	* [r6307] qs_environment.F: warning only on source

2007-08-18 21:03  tlaino

	* [r6306] semi_empirical_int_ana.F, semi_empirical_integrals.F: Bug
	  fix for SE analytical derivatives when TAPER was ON. Bug fix for
	  SE-QMMM: never
	  switch on the TAPER function.. added 1 regtest

2007-08-18 14:34  tlaino

	* [r6305] input_cp2k_dft.F, input_cp2k_motion.F, metadynamics.F,
	  qs_scf.F: Bug fix for RESTART keyword.. Bug fix for restart
	  metadynamics.. resetting few regtests of metadynamics..

2007-08-18 08:42  tlaino

	* [r6304] _el_typename__list_types.instantiation,
	  _el_typename__list_types.template, atomic_kind_list_types.F,
	  cp__el_name__pool_types.instantiation,
	  cp__el_name__pool_types.template,
	  cp_array__nametype1__utils.template, cp_fm_pool_types.F,
	  cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F, cp_linked_list_3d_r.F,
	  cp_linked_list__nametype1_.instantiation,
	  cp_linked_list__nametype1_.template, cp_linked_list_char.F,
	  cp_linked_list_fm.F, cp_linked_list_int.F,
	  cp_linked_list_logical.F, cp_linked_list_pw.F,
	  cp_linked_list_real.F, cp_linked_list_rs.F, cp_linked_list_sm.F,
	  cp_linked_list_val.F, cp_linked_list_xc_deriv.F,
	  cp_rs_pool_types.F, force_fields_all.F,
	  mol_kind_new_list_types.F, mol_new_list_types.F,
	  particle_list_types.F, particle_types.F, qmmm_types.F,
	  qs_localization.F, topology_coordinate_util.F,
	  topology_generate_util.F: Syncronizing templates and
	  instantiation files with source files! Again:
	  the files generated through templates must NEVER be modified. The
	  corresponding
	  templates and instantiations are the ones to be changed..
	  Propagating error in few more routines..

2007-08-17 18:39  tlaino

	* [r6303] input_cp2k.F, input_cp2k_check.F, input_cp2k_motion.F,
	  input_cp2k_qmmm.F, input_cp2k_restarts.F, md_energies.F,
	  qmmm_init.F, qmmm_types.F, qmmm_util.F: possibility to dump the
	  translational vector for qmmm runs (complete structure
	  with restart capabilities).. fixing format for link atoms
	  (Axel)..

2007-08-17 13:41  tlaino

	* [r6302] colvar_methods.F: patch for printout of COLVAR (more
	  space for integers) (Axel)

2007-08-17 12:08  tlaino

	* [r6301] input_cp2k_motion.F, metadynamics.F: Bug fix in restart
	  Metadynamics.. Bug fix in restart_history (avoiding the
	  proliferation
	  of numerous restart files for QS MDs).. reset 2 regtests added 3
	  more..

2007-08-17 08:09  vondele

	* [r6299] bibliography.F, cp_control_utils.F, input_constants.F,
	  input_cp2k_dft.F, qs_ks_methods.F: added a new SIC method,
	  explicitly on a set of orbitals (Chris Adriaanse & Joost).

2007-08-17 06:46  vondele

	* [r6298] qs_environment_types.F: add comment about an intel
	  checking bug

2007-08-16 18:50  vondele

	* [r6296] fist_neighbor_list_control.F: fix typo

2007-08-16 18:25  vondele

	* [r6295] qs_linres_epr_current.F: one more

2007-08-16 17:57  vondele

	* [r6294] basis_set_types.F, cp_control_types.F, cp_fm_types.F,
	  cp_output_handling.F, environment.F, external_potential_types.F,
	  kg_gpw_fm_mol_utils.F, mc_control.F, mc_types.F,
	  molecular_states.F, pair_potential_types.F,
	  qs_core_hamiltonian.F, qs_dftb_parameters.F, qs_kpp1_env_types.F,
	  qs_linres_epr_ownutils.F, qs_linres_epr_utils.F,
	  qs_linres_nmr_current.F, qs_linres_nmr_utils.F: make a few more
	  filenames and file_names of default_string_length

2007-08-16 17:18  tlaino

	* [r6293] OBJECTDEFS, force_env_methods.F, gopt_f_types.F,
	  input_cp2k_qmmm.F, integrator.F, qmmm_elpot.F, qmmm_init.F,
	  qmmm_types.F, qmmm_util.F: QMMM walls..

2007-08-16 17:05  vondele

	* [r6292] machine_intel.F: use intrinsic posix module to move file.
	  Needs updated arch files...

2007-08-15 13:56  vondele

	* [r6290] cp_sm_fm_interactions.F: bug fix

2007-08-15 11:33  vondele

	* [r6289] bibliography.F, input_cp2k_poisson.F, mt_util.F:
	  reference for MT psolver

2007-08-15 07:33  vondele

	* [r6288] bibliography.F, input_cp2k_poisson.F: adding
	  Toukmaji_CPC_95_73 as a citation for the ewald section. BTW, it
	  doesn't seem to talk about SPME.

2007-08-15 05:08  vondele

	* [r6287] input_cp2k_poisson.F: change the default ewald alpha to
	  0.35A^-1. Only a number of DFTB regtested used the 'wrong' old
	  default, these have been reset.

2007-08-14 20:37  vondele

	* [r6285] ewald_environment_types.F, ewald_pw_types.F,
	  input_cp2k_poisson.F, mc_misc.F: allow for setting different
	  number of points on the SPME and EWALD grids (gmax)

2007-08-13 22:53  tlaino

	* [r6283] eip_environment.F, force_env_methods.F, input_cp2k.F,
	  kg_environment.F, particle_types.F, qs_environment.F: new syntax
	  for mapping section of free energy methods.. fixing info for
	  dumping
	  particles info for several methods.. added 1 regtest..

2007-08-13 14:52  vondele

	* [r6280] cp_parser.F: fix for parsing 1E-7 as a real number

2007-08-13 08:42  vondele

	* [r6279] OBJECTDEFS, bibliography.F, cp2k_runs.F,
	  cp_control_utils.F, cp_output_handling.F, environment.F,
	  external_potential_types.F, f77_interface.F, input_cp2k.F,
	  input_cp2k_dft.F, input_cp2k_qmmm.F, input_cp2k_subsys.F,
	  input_keyword_types.F, input_section_types.F, kg_main.F,
	  qmmm_init.F, qs_environment.F, qs_main.F, qs_ot.F,
	  qs_tddfpt_module.F, reference_manager.F: added a reference
	  manager and the seed of a bibliography

2007-08-11 14:41  tlaino

	* [r6278] cp_output_handling.F, force_env_types.F: fixing
	  uninitialized variable and formatting a preprocessing
	  instruction..

2007-08-10 18:28  tlaino

	* [r6277] atomic_kind_types.F, atoms_input.F, basis_set_types.F,
	  external_potential_types.F, input_cp2k_subsys.F,
	  string_utilities.F: BASIS section and POTENTIAL section in KIND
	  section. now information on basis sets
	  and potentials can be directly put in the input file.. since now
	  they will always
	  be present in the .restart file. added 1 regtest. regtest OK.

2007-08-10 17:58  vondele

	* [r6276] string_utilities.F: extend s2a

2007-08-10 14:13  mguidon

	* [r6275] four_center_integrals.F, libint_interface.F: Optimized
	  periodic code

2007-08-10 12:24  tlaino

	* [r6273] atoms_input.F, cp_error_handling.F, force_fields_all.F,
	  pair_potential.F, qmmm_init.F, qs_initial_guess.F: Adding warning
	  for RESTART wfn when the file is missing as usual continues with
	  GUESS ATOMIC but prints a warning on the screen.. a bug fix in
	  cp_assert.. removing
	  error in the several cp_assert warning.. we use it only for
	  warning not for
	  changing the error status..

2007-08-09 15:56  tlaino

	* [r6270] cp2k_runs.F, cp_output_handling.F, force_env_methods.F,
	  input_cp2k_dft.F, input_cp2k_motion.F, input_cp2k_restarts.F,
	  input_section_types.F, kg_gpw_fm_mol_utils.F, kg_scf.F,
	  pint_types.F, qs_initial_guess.F, qs_mo_types.F, qs_scf.F,
	  scf_control_types.F, xas_restart.F, xas_tp_scf.F: RESTART of the
	  wavefunction becomes a print_key. fully support available only
	  for QS.
	  no regtest reseted. Added also a RESTART_HISTORY print_key in the
	  same spirit of the
	  restart print_keys of the motion section. A small problem only
	  present in pint_types.F
	  (see e-mail sent to the group) but I warned already Fawzi about
	  that.

2007-08-08 13:53  mguidon

	* [r6269] four_center_integrals.F: Special branch for ncpu=1

2007-08-07 22:33  tlaino

	* [r6268] input_cp2k_restarts.F, topology_gromos.F,
	  topology_types.F: uninitialized value in topology_types and a
	  possible bug fix in input_cp2k_restarts.. prettifying..

2007-08-07 18:57  ikuo

	* [r6267] convert_units.F, cp2k_units.F, input_cp2k_restarts.F,
	  input_cp2k_subsys.F, physcon.F, topology_gromos.F,
	  topology_input.F, topology_types.F: Add support to read in
	  velocity for G96 format. [mbaer]

2007-08-07 15:43  hforbert

	* [r6266] pint_types.F: bug fix in normal mode pint md

2007-08-07 15:29  mguidon

	* [r6265] message_passing.F: Bug fix for int_8 datatype.

2007-08-07 13:06  tlaino

	* [r6264] pair_potential.F: clarifying error message..

2007-08-07 11:46  vweber

	* [r6263] qs_linres_nmr_current.F: loop skipout extended to the 3
	  different DMs used.

2007-08-07 10:08  tlaino

	* [r6262] force_fields_all.F: IO bug fix

2007-08-07 09:14  tlaino

	* [r6261] input_cp2k_mm.F: adding units to keywords in SPLINE
	  section.. modified properly regtests.. no resetting..

2007-08-07 08:14  tlaino

	* [r6260] force_fields_input.F, input_cp2k_mm.F,
	  manybody_potential.F, pair_potential.F, pair_potential_types.F,
	  pair_potential_util.F: Improved the tersoff algorithm (making it
	  linear scaling w.r.t. the definition of
	  cutoff parameter (useful for multiple_potentials)).
	  Retrieving the original pair_potential and deleting the newly
	  introduced
	  pair_potential type. Most of new potentials type can be obtained
	  with the GENPOT potential (even piecewise defined functions).
	  Only types that
	  cannot be created with GENPOT can be introduced in FIST.
	  Adding potentials increases the work load for maintaining that
	  part of the code.
	  The idea is to keep it light and flexible.

2007-08-06 22:28  marcella

	* [r6259] force_fields_input.F, input_cp2k_mm.F,
	  input_cp2k_restarts.F, pair_potential.F, pair_potential_types.F,
	  pair_potential_util.F: bug fix and new nonbond-potential type

2007-08-06 16:42  mguidon

	* [r6258] four_center_integrals.F, x_hf.F: New parallelization
	  scheme. Load balance parallelized.

2007-08-06 09:24  tlaino

	* [r6257] input_cp2k_mm.F: Units for RMIN and RMAX.. 1 reset

2007-08-06 08:22  tlaino

	* [r6256] force_fields_input.F, input_cp2k_mm.F,
	  pair_potential_types.F, pair_potential_util.F: FIST: nonbonded
	  interactions can now be defined with piecewise functions! added
	  regtest..

2007-08-05 07:56  tlaino

	* [r6255] force_fields_all.F, topology_gromos.F: bug fix GROMOS:
	  uninitialized variables..

2007-08-04 21:48  tlaino

	* [r6254] force_fields_input.F, input_cp2k_mm.F: Bug fix for BMHFT
	  potential.. splitting GAPW regtests for valgrind.. resetting 1
	  regtest..

2007-08-04 20:34  tlaino

	* [r6253] OBJECTDEFS, atoms_input.F, checkpoint_handler.F,
	  cp_error_handling.F, force_fields_all.F, force_fields_util.F,
	  qmmm_init.F: removing pwarning using cp_assert instead..
	  splitting the setup of the shell
	  potential from the pack of the charges (was making no sense!)..
	  cleaning..

2007-08-04 15:22  tlaino

	* [r6252] fist_force.F, fist_force_numer.F,
	  fist_neighbor_list_control.F, fist_nonbond_force.F,
	  force_field_types.F, force_fields_all.F, force_fields_input.F,
	  force_fields_util.F, input_cp2k_mm.F, input_cp2k_qmmm.F,
	  manybody_potential.F, mc_misc.F, pair_potential.F,
	  pair_potential_types.F, pair_potential_util.F, qmmm_init.F,
	  qmmm_types.F: Multiple-potential: heavy rewriting of the
	  pair_potential.. rewriting of the manybody (now
	  pair contribution are treated as a pair_potential and not within
	  the manybody part)..
	  The Multiple-potential enables the specification of nonbonded
	  potential in an additive way
	  overlapping several different functional forms.. Regtest OK!..
	  added few more examples...
	  General cleaning especially for the manybody part and the
	  pair_potential terms..

2007-08-03 22:42  ikuo

	* [r6249] force_fields_input.F, topology.F, topology_gromos.F:
	  Update GROMOS topology and force field. Fix some memory leaks in
	  GROMOS routines. [mbaer]

2007-08-02 23:56  marcella

	* [r6247] nhc_mapping.F: bug fix

2007-08-02 20:56  marcella

	* [r6245] md_conserved_quantities.F: shell model: nose thermostat
	  for core-shell motion

2007-08-02 13:56  mguidon

	* [r6244] four_center_integrals.F, libint_interface.F: Refactored
	  permutation of buffers

2007-08-02 12:47  tlaino

	* [r6243] force_fields_all.F, pair_potential_types.F,
	  pair_potential_util.F: reorganizing spline for EAM.. now into EAM
	  type..

2007-08-01 15:58  tlaino

	* [r6242] force_env_types.F: bug fix

2007-08-01 13:23  tlaino

	* [r6241] force_env_methods.F: bug fix

2007-07-30 19:25  tlaino

	* [r6240] force_env_methods.F, free_energy_methods.F,
	  free_energy_types.F, input_cp2k_motion.F,
	  mixed_environment_types.F, mixed_main.F: computing the derivative
	  of the unbiased free energy in the AC scheme.. some
	  cleaning and reorganization..

2007-07-27 17:54  tlaino

	* [r6239] integrator.F: restoring changes lost with a previous
	  commit..

2007-07-27 11:42  tlaino

	* [r6238] fist_nonbond_force.F: bug fix.. resetting regtests..

2007-07-27 08:43  tlaino

	* [r6237] extended_system_dynamics.F, init_extended_system_types.F,
	  init_extended_system_variables.F, integrator.F, md.F,
	  nhc_mapping.F: prettify

2007-07-27 08:26  tlaino

	* [r6236] colvar_methods.F, colvar_types.F, fist_nonbond_force.F,
	  input_cp2k_motion.F: cleaning and prettifying..

2007-07-27 07:05  vondele

	* [r6235] input_keyword_types.F: improve printout for keywords with
	  units but no default value.

2007-07-26 22:07  marcella

	* [r6233] extended_system_dynamics.F, extended_system_types.F,
	  fist_nonbond_force.F, init_extended_system_types.F,
	  init_extended_system_variables.F, input_cp2k_motion.F,
	  integrator.F, md.F, md_environment_types.F, md_run.F,
	  nhc_mapping.F: thermostat for the core-shell motion

2007-07-26 19:21  ikuo

	* [r6232] colvar_methods.F: Change CASE in dist_colvar to use
	  defined constants.

2007-07-26 17:26  vondele

	* [r6231] input_keyword_types.F: improve printout of defaults

2007-07-26 17:14  ikuo

	* [r6229] colvar_methods.F, colvar_types.F, input_constants.F,
	  input_cp2k_colvar.F: Modify dist colvar to each component
	  separately [M.Baer]

2007-07-25 16:15  tlaino

	* [r6228] input_cp2k_colvar.F: property sections fixed
	  (Francesco).. cleaning..

2007-07-24 15:02  tlaino

	* [r6227] colvar_methods.F, colvar_types.F: bug fix

2007-07-24 14:16  tlaino

	* [r6226] qs_moments.F: bug fix format (Axel)

2007-07-24 07:04  vondele

	* [r6225] cp_fm_basic_linalg.F: avoid tmp

2007-07-23 20:20  tlaino

	* [r6224] colvar_methods.F, colvar_types.F, input_cp2k_colvar.F,
	  topology.F, topology_constraint_util.F: Introduced the KINDS_FROM
	  and KINDS_TO in the COORDINATION colvar section. Possibility
	  to define coordination using atomic KINDS. 1 more regtest added..

2007-07-23 15:46  tlaino

	* [r6223] force_env_methods.F, input_cp2k_motion.F, integrator.F,
	  md_environment_types.F, md_run.F, metadynamics.F: adding a
	  REFTRAJ section (possiblity to specify the filename and whether
	  you want
	  energy computed or not on the external trajectory (at the moment
	  supported only xyz
	  format)). Added an iteration level to the metadynamics and
	  corrected the ugly
	  way of outputting HILLS. Added two more regtests on REFTRAJ.

2007-07-22 13:47  tlaino

	* [r6222] integrator.F: bug fix

2007-07-21 14:27  jgh

	* [r6219] input_cp2k_dft.F, kg_scf_post.F, qs_moments.F,
	  qs_scf_post.F: Post-SCF calculation of electric moments;
	  Arbitrary moments for non-periodic systems - only dipoles for
	  periodic;
	  Initial implementation - not fully tested

2007-07-20 19:13  tlaino

	* [r6218] fist_debug.F, fist_force_numer.F, fist_intra_force.F,
	  fist_neighbor_list_control.F, fist_neighbor_lists.F,
	  fist_nonbond_force.F, input_cp2k_mm.F, manybody_potential.F,
	  pair_potential.F, splines_methods.F, topology_generate_util.F:
	  opening the log file only when it's strictly needed.. added a
	  GEO_CHECK keyword
	  for FIST neighbor_lists.

2007-07-20 17:33  ikuo

	* [r6217] colvar_types.F, input_cp2k_colvar.F: Read in multiple
	  ATOMS line in POINTS subsection

2007-07-20 15:16  tlaino

	* [r6216] OBJECTDEFS, fist_debug.F, fist_force.F,
	  fist_force_numer.F, fist_intra_force.F, fist_nonbond_force.F,
	  manybody_potential.F, pair_potential.F, pair_potential_util.F,
	  splines_methods.F: cleaning pair_potential.F file splitting the
	  file.. Handling the case of very small
	  values of r (< 0.01, not in the spline range..). This is done
	  just to avoid the segmentation
	  fault (especially for free energy calculations) and a warning
	  message will be printed
	  on the screen when this happens.

2007-07-19 17:22  tlaino

	* [r6215] force_fields_util.F: removing wrong comment

2007-07-19 16:49  tlaino

	* [r6214] force_env_methods.F, force_fields_util.F: Clarifying
	  error statement and bug fix for clean_intra_force for bends
	  (reset 1 regtest)

2007-07-19 12:47  vondele

	* [r6213] input_cp2k_dft.F, qs_scf_post.F: added
	  basis_molopt_quantities to aid basis_molopt optimization

2007-07-17 13:04  vondele

	* [r6211] basis_set_types.F, sto_ng.F: bug fix: pass an initialized
	  error

2007-07-16 21:13  tlaino

	* [r6209] qs_environment_types.F, qs_scf_post.F: getting rid of
	  another SAVE

2007-07-16 16:07  tlaino

	* [r6206] md_run.F, qmmm_elpot.F, qmmm_gaussian_init.F,
	  qmmm_gaussian_input.F, qmmm_per_elpot.F,
	  qs_linres_nmr_atom_current.F, qs_linres_nmr_shift.F,
	  qs_linres_nmr_utils.F: Converting few write(*, into
	  write(output_unit,

2007-07-16 15:04  tlaino

	* [r6205] topology_generate_util.F: IO bug fix

2007-07-16 13:49  tlaino

	* [r6204] fist_environment_types.F, fist_force.F,
	  force_env_methods.F, integrator.F, kg_force.F,
	  md_environment_types.F, qmmm_types.F: Removing SAVE variables NP*
	  ensemble and few other places.. removed empty file from regtest

2007-07-15 00:16  tlaino

	* [r6200] prep.f90, qs_collocate_density.F,
	  qs_integrate_potential.F: deallocation -> needed to get around a
	  pgi bug.. now memory is stable when using
	  executables compiled with pgi..

2007-07-13 11:16  vondele

	* [r6198] input_cp2k_restarts.F: bug fix for npt_f restarts: write
	  cell vectors as columns of hmat in the restart.

2007-07-12 22:15  tlaino

	* [r6197] input_cp2k_dft.F, md_energies.F, qs_localization.F,
	  qs_scf_post.F: Cleaning the qs_scf_post module.. few IO bug
	  fixes.. introducing also the
	  possibility to have the wannier centers as in CPMD in
	  IONS+CENTERS format..
	  These can be dumped in xyz/dcd/atomic... added a regtest..

2007-07-11 20:40  vondele

	* [r6195] qs_numerical_pressure.F, velocity_verlet_control.F:
	  generalise / allow nptf

2007-07-11 17:45  vondele

	* [r6193] prep.f90, qs_collocate_density.F,
	  qs_integrate_potential.F: faster nonortho routines

2007-07-11 14:12  tlaino

	* [r6192] cp_output_handling.F, md_energies.F,
	  md_environment_types.F: bug fix [CP2K:162].. cleaning..

2007-07-11 10:30  vondele

	* [r6191] cp2k.F: remove unused var

2007-07-10 10:08  vweber

	* [r6190] qs_linres_nmr_atom_current.F, qs_linres_types.F: fixed a
	  problem with number of angular grid points (gapw).

2007-07-09 18:27  vondele

	* [r6189] pw_poisson_methods.F: avoid tmp

2007-07-09 08:44  tlaino

	* [r6188] fist_nonbond_force.F: valgrind regtest: bug fix

2007-07-06 14:48  vondele

	* [r6187] qs_collocate_density.F, qs_integrate_potential.F: bug fix
	  non-ortho

2007-07-06 07:29  tlaino

	* [r6186] cp2k.F, machine_intel.F, qs_scf_post.F, topology.F, xc.F:
	  Patching filename lengths and intel machine file (Axel K)..
	  prettifying

2007-07-05 21:33  vweber

	* [r6185] input_cp2k_dft.F, qs_ot.F, qs_ot_scf.F: added the on the
	  fly localization for the OT/IRAC.

2007-07-05 20:03  vondele

	* [r6183] pw_grid_types.F, qmmm_pw_grid.F: cleanup

2007-07-05 18:23  vweber

	* [r6182] qs_linres_nmr_atom_current.F, qs_linres_nmr_shift.F: bug
	  fixed with n-list

2007-07-05 17:27  tlaino

	* [r6181] nhc_mapping.F: can't use thermostat if there are no
	  degrees of freedom.. stopping to avoid an
	  arithmetic exception.

2007-07-05 16:31  tlaino

	* [r6180] fist_force.F, fist_nonbond_force.F, force_fields_all.F,
	  md_run.F, pme_tools.F, spme.F: Shell Model : few more bug fix (in
	  nonbonded and electrostatics).. now working..
	  added few more debugging regtests and reorganized all
	  shell-models input files
	  in a new directory (teo & marcella)

2007-07-05 08:35  tlaino

	* [r6179] four_center_integrals.F: procedure name too long (more
	  than 32 chars)

2007-07-03 17:04  tlaino

	* [r6178] fist_nonbond_force.F: no need to zero ..

2007-07-03 16:18  tlaino

	* [r6177] fist_neighbor_list_control.F, fist_nonbond_env_types.F,
	  fist_nonbond_force.F, force_fields_util.F, input_cp2k_mm.F,
	  input_cp2k_motion.F, md.F: cleaning.. removing unused keyword..
	  adding the possibility to start_from_scratch the
	  neighbor_lists in fist at each MD step.. added also the
	  verlet_skin keyword..

2007-07-03 12:37  vondele

	* [r6176] cube_utils.F, kg_density.F, kg_gpw_collocate_den.F,
	  qs_collocate_density.F, qs_integrate_potential.F,
	  qs_linres_epr_current.F, qs_linres_nmr_current.F,
	  qs_rho0_ggrid.F: general unit cells for QS: initial
	  implementation (proof of concept implementation for debugging
	  only)

2007-07-02 21:51  vweber

	* [r6175] cp_fm_cholesky.F, input_constants.F, input_cp2k_dft.F,
	  qs_ot.F, qs_ot_scf.F: updated the IRAC algorithm: matrix multiply
	  count is now optimal, added a Cholesky and Lowdin
	  orthogonalization functions. updated the regs as well.

2007-07-02 16:19  tlaino

	* [r6174] constraint.F: enabling local log.. fixing format and
	  reducing the maximum number of
	  iterations for shake...

2007-07-02 13:53  tlaino

	* [r6173] bsse.F, ewald_environment_types.F, input_constants.F,
	  input_cp2k_poisson.F: just cosmetics...

2007-07-02 13:15  mguidon

	* [r6171] four_center_integrals.F, input_cp2k_dft.F,
	  libint_interface.F, qs_ks_methods.F, x_hf.F: Implemented periodic
	  boundary conditions. Optimized DGEMM calls in forces.

2007-07-02 00:46  tlaino

	* [r6169] init_extended_system_types.F, input_cp2k_motion.F,
	  input_cp2k_restarts.F, md.F: Bug fix for NP* runs mixed_env.. Bug
	  fix for general NP* and NVT : making sections
	  BAROSTAT and NOSE non-optional.. this means that in NP* and NVT
	  runs the header of the
	  BAROSTAT or NOSE must always be present (default values can
	  always be used)..
	  this avoids possible bugs when using in cascade restarts produced
	  with MD with
	  different ensembles..
	  added one more regtest for restart mixed_env NPT..

2007-06-28 08:05  vondele

	* [r6167] qs_neighbor_lists.F: dftb bug fix

2007-06-24 08:35  tlaino

	* [r6165] OBJECTDEFS, fist_force.F, fist_force_numer.F,
	  fist_intra_force.F, fist_nonbond_env_types.F,
	  fist_nonbond_force.F, force_field_types.F, force_fields_all.F,
	  force_fields_input.F, force_fields_util.F, input_cp2k_mm.F,
	  manybody_potential.F, pair_potential.F, pair_potential_types.F,
	  splines.F, splines_methods.F, splines_types.F: Optional unique
	  spline generation for LJ. Cleaning and rewriting the setup of
	  pair_potential splines. bug fix for shell-modell cutoff of
	  electrostatics..
	  Cosmetics. Few regtests resetted.

2007-06-21 14:46  vweber

	* [r6163] preconditioner.F, qs_linres_methods.F,
	  qs_linres_nmr_utils.F, qs_linres_types.F: fixed problems with
	  uks-linres precond and state dep perturbation for uks (too many
	  loops over spin).

2007-06-19 21:35  tlaino

	* [r6162] four_center_integrals.F: NAG compiler issue.. cannot use
	  a symbol before its declaration

2007-06-19 20:29  vweber

	* [r6161] qs_loc_methods.F, qs_loc_utils.F, qs_scf_post.F: fixed
	  problem with a matrix dimension for uks, allocation has been
	  moved inside
	  the DO-loop over the spin. This should fix [ Bug #10092 ]
	  submitted by
	  fxcoudert lonnngggg time back.

2007-06-19 15:00  fawzi

	* [r6160] input_cp2k_dft.F, qs_scf_post.F: removed stupid tipole,
	  added total density

2007-06-19 13:14  vondele

	* [r6159] four_center_integrals.F, libint_interface.F: Improve
	  contraction step and data passing (speedup 35%) derivates still
	  need to be done

2007-06-18 15:55  marcella

	* [r6157] force_fields_input.F: bug fix

2007-06-18 11:09  vweber

	* [r6155] qs_linres_methods.F, qs_linres_nmr_current.F,
	  qs_linres_nmr_shift.F, qs_linres_nmr_utils.F, qs_linres_types.F:
	  Toward uks-nmr. linres convergence improved. Still more bugs in
	  qs_loc_xxx (i.e. [ Bug #10092 ])

2007-06-15 13:32  vondele

	* [r6154] four_center_integrals.F, qs_environment.F: speed up
	  computation of the screening matrices

2007-06-15 11:46  marcella

	* [r6152] atoms_input.F, f77_interface.F, force_fields_all.F,
	  input_cp2k.F, input_cp2k_check.F, input_cp2k_restarts.F,
	  input_parsing.F, md_run.F, topology.F: optional deallocation of
	  some input sections to save some memory with large systems

2007-06-14 09:36  vweber

	* [r6148] qs_linres_module.F, qs_linres_nmr_atom_current.F,
	  qs_linres_nmr_current.F, qs_linres_nmr_shift.F,
	  qs_linres_nmr_utils.F, qs_linres_types.F, qs_rho_atom_methods.F:
	  NMR-gapw: bugs fixed, clean up, chi-gapw done analytically
	  (should work now).

2007-06-13 16:06  mguidon

	* [r6147] four_center_integrals.F, x_hf.F: Truncated procedure
	  names

2007-06-13 11:06  mguidon

	* [r6146] four_center_integrals.F, x_hf.F: Consitency with
	  KS-matrix sparseness. New load balance algorithm in parallel

2007-06-12 18:46  tlaino

	* [r6145] fist_nonbond_force.F: small speed-up for non-shell models
	  and cosmetics

2007-06-12 14:22  tlaino

	* [r6144] f77_interface.F: Saving memory for 1 single force_eval
	  (marcella)..

2007-06-12 00:08  tlaino

	* [r6143] fist_debug.F, fist_force.F, fist_force_numer.F,
	  fist_neighbor_list_control.F: bug fix in fist_debug (we need to
	  update the neighbor lists when computing
	  the numerical stress tensor..) and cleanings.. reset 1 newly
	  added regtest
	  in order to avoid to compare a null energy..

2007-06-11 19:59  tlaino

	* [r6142] topology_generate_util.F: bug fix for generate (when two
	  hydrogens are connected each other) (Toon)

2007-06-11 09:40  tlaino

	* [r6141] fist_neighbor_lists.F: more cleaning..

2007-06-11 09:04  tlaino

	* [r6140] fist_neighbor_lists.F: mainly cleaning and some tiny
	  further optimization..

2007-06-10 23:26  tlaino

	* [r6139] fist_debug.F, fist_force_numer.F, fist_neighbor_lists.F:
	  bug fixes for fist debug module.. updated the module to the most
	  relevant
	  modification of the FIST FF.. bug fix for a wrong index in fist
	  neighbor list..
	  regtests ok..

2007-06-09 13:14  vondele

	* [r6137] qs_ks_methods.F: bug fix: do not access force arrays if
	  they may not be associated

2007-06-08 23:59  tlaino

	* [r6136] fist_force_numer.F, pair_potential.F: bug fix for
	  fist_debug and added a regtest FIST DEBUG

2007-06-08 11:26  jgh

	* [r6134] input_constants.F, input_cp2k_dft.F, pw_grids.F,
	  qs_initial_guess.F, qs_scf.F, scf_control_types.F: Add new SCF
	  options, SCF_GUESS=NONE, and 0 SCF iterations,
	  Caution: this allows for non-save runs and might have wrong
	  energy printings

2007-06-07 15:27  tlaino

	* [r6132] pair_potential.F, pair_potential_types.F: Cleaning
	  pair_potential routine and type and bug fix in the 0 of the
	  electrostatic pot on spline
	  for shell_model. reset 1 regtest

2007-06-07 11:55  jgh

	* [r6131] pw_grids.F, qmmm_pw_grid.F: move
	  pw_grid_create_copy_no_pbc from pw_grids to qmmm_pw_grid, one
	  REGTEST reset

2007-06-07 07:16  vondele

	* [r6129] four_center_integrals.F: fix name

2007-06-06 19:17  vondele

	* [r6128] four_center_integrals.F: remove unused array

2007-06-06 19:05  vondele

	* [r6127] libint_interface.F: tiny opt

2007-06-06 11:28  tlaino

	* [r6126] force_fields_input.F: handling CMAP extension in the
	  CHARMM pot file and also the official continuation
	  line "-" @#$!@#$@#!!!!

2007-06-06 09:10  vondele

	* [r6125] cp_parser.F: parser speedup

2007-06-05 22:20  tlaino

	* [r6124] fist_force.F, fist_nonbond_force.F: Three pigeons with
	  one bean: Bug fix for PBC in coorect bondend electrostatics both
	  energy/forces and virial.. Major rewriting of the routine and
	  heavy cleaning.. Bug
	  fix in stress tensor for shell models (was missing the
	  contribution from shell_i//core_i)..
	  Added two more regtests to check that PBC will be preserved since
	  now on..
	  Resetted several regtests due to numerics (and to the bug fix for
	  the shell model)

2007-06-05 14:57  mguidon

	* [r6122] four_center_integrals.F, libint_interface.F: Use symmetry
	  in Fock-Matrix construction, makes it a bit faster

2007-06-05 14:43  vondele

	* [r6121] libint_interface.F: tiny opt

2007-06-05 13:37  vondele

	* [r6120] libint_interface.F: an even clearer hint

2007-06-05 11:03  mguidon

	* [r6119] libint_interface.F: Optimization of memory-handling

2007-06-05 10:34  tlaino

	* [r6118] colvar_types.F, input_cp2k_colvar.F: Patching the point
	  in colvar (introducing the possibility to have different
	  weights) (Patch by Rodolphe Vuilleumier). added new regtest.

2007-06-05 09:19  vondele

	* [r6117] gamma.F, libint_interface.F: tighten code (50% speedup)

2007-06-04 22:21  tlaino

	* [r6116] fist_intra_force.F, fist_neighbor_list_types.F,
	  fist_neighbor_lists.F, mol_force.F: bug fix for full periodicity
	  (problem pointed out by Joost).. Bug fix in the
	  stress tensor for internal forcefields (bonds, angles,
	  torsions).. were not
	  PBC friendly.. resetting 1 regtest and added a new one checking
	  we are really
	  fully periodic.

2007-06-04 17:11  tlaino

	* [r6115] fist_neighbor_list_types.F: Accepting patch of Toon
	  [CP2K:119] about the exclusion lists vs periodic replicas.. added
	  a new regtest

2007-06-04 16:00  mguidon

	* [r6114] four_center_integrals.F, input_cp2k_dft.F,
	  qs_ks_methods.F: Included all 8 symmetries in eri calculation.
	  Speedup/Memory-Reduction 400%

2007-05-31 14:42  vweber

	* [r6113] qs_harmonics_atom.F: NMR: fixed a bug of the type
	  a(1:i)=b(1:j) with i.ne.j in general.

2007-05-30 22:26  tlaino

	* [r6112] atoms_input.F: possible bug fix.. IN/OUT argument
	  referenced on same variable.. not all
	  compilers create in this case a temporary variable..

2007-05-30 15:13  mguidon

	* [r6111] four_center_integrals.F, qs_environment.F, x_hf.F: Clean
	  up, bug fix in buffer-handling

2007-05-30 11:25  mguidon

	* [r6108] qs_mo_types.F: Bug fix in RESTART procedure for system
	  with nmo = 0

2007-05-30 08:16  vondele

	* [r6106] preconditioner.F: deal with zero orbitals

2007-05-30 07:53  vondele

	* [r6105] metadynamics.F: init to zero (needed for metadyn on mixed
	  envs)

2007-05-29 17:41  vondele

	* [r6104] scf_control_types.F: fix format

2007-05-29 12:51  mguidon

	* [r6102] xc_derivatives.F, xc_xwpbe.F: Added LSD to HSE functional

2007-05-29 09:49  tlaino

	* [r6101] topology_constraint_util.F: Bug fix in restart for fixed
	  atoms when atoms are on different kind of molecules..
	  added two more regtests.

2007-05-28 18:17  vweber

	* [r6098] input_cp2k_dft.F, qs_linres_methods.F,
	  qs_linres_nmr_shift.F, qs_linres_nmr_utils.F, qs_linres_types.F:
	  Protected the nmr modules against non-working keywords and added
	  comments in the reference manual. Can now do NICS calculations.

2007-05-27 21:44  vweber

	* [r6093] qs_ot.F: New OT is now working with diis.

2007-05-27 20:29  tlaino

	* [r6092] input_cp2k_dft.F, qs_localization.F, qs_scf_post.F:
	  print_key feature also for MOLECULAR_DIPOLES.. changed the global
	  common_iteration_level
	  for the print_key localization in order to make it uniform to the
	  others..

2007-05-27 19:53  tlaino

	* [r6091] molecule_kind_types.F: clean..

2007-05-27 16:48  tlaino

	* [r6090] input_cp2k_dft.F, molecular_states.F: Fixing
	  MOLECULAR_STATES: enabling control and dump info file via the
	  print_key structure (Limin).. some cleaning..

2007-05-27 13:30  tlaino

	* [r6089] init_extended_system_types.F, input_cp2k_motion.F,
	  molecule_kind_types.F, topology_constraint_util.F,
	  topology_input.F: Bug fix in counting the number of fixed atoms
	  restraints.. allowing
	  the keywords LIST and RANGE in the fixed_atom section to be
	  repeatable..
	  some cleaning around..

2007-05-27 11:21  tlaino

	* [r6088] force_env_methods.F, input_cp2k.F: Added a rescale_forces
	  section for bad starting geometries.. new regtest..
	  changes NMR regtest -> too slow for NAG and memcheck

2007-05-27 10:16  vondele

	* [r6087] input_cp2k_motion.F, velocity_verlet_control.F: add check
	  for RESPA and NVE

2007-05-25 11:09  vweber

	* [r6085] qs_linres_nmr_current.F, qs_linres_nmr_op.F,
	  qs_linres_nmr_shift.F, sparse_matrix_types.F: Clean up. Fixed few
	  bugs with parallel. Chemical shifts are now computed by adding up
	  g-coeffs (seems more accurate). Interpolation based method to
	  compute the shifts needs to be carefuly parallelized (problem
	  with the distributed grid).

2007-05-24 08:33  vweber

	* [r6084] qs_linres_nmr_op.F, qs_linres_nmr_shift.F: Fixed an array
	  out of bound and a problem with parallel printing.
	  CV:
	  ----------------------------------------------------------------------

2007-05-23 20:22  vweber

	* [r6080] qs_linres_methods.F, qs_linres_module.F,
	  qs_linres_nmr_current.F, qs_linres_nmr_shift.F,
	  qs_linres_nmr_utils.F: clean up, remove dead code and dbg
	  printing, deallocate arrays, added checksum for regtest.

2007-05-23 10:24  mguidon

	* [r6079] four_center_integrals.F, libint_interface.F,
	  qs_environment.F, x_hf.F: Added screening to HFX forces,
	  screening matrices now stored in buffer.

2007-05-23 07:59  krack

	* [r6078] xc_xwpbe.F: use pi from mathconstants to avoid ACOS
	  function in declaration which is
	  not tolerated by the NAG compiler

2007-05-22 14:38  vondele

	* [r6077] four_center_integrals.F: prettify

2007-05-22 14:18  vondele

	* [r6076] four_center_integrals.F, input_cp2k_dft.F: added
	  screening on the density matrix for the forces

2007-05-22 13:14  mguidon

	* [r6073] OBJECTDEFS, distribution_methods.F,
	  four_center_integrals.F, input_constants.F, input_cp2k_check.F,
	  input_cp2k_dft.F, libint_interface.F, mathlib.F, x_hf.F,
	  xc_derivatives.F, xc_xwpbe.F: New exchange functional, used for
	  HSE hybrid

2007-05-20 11:53  tlaino

	* [r6072] molecule_kind_types.F, restraint.F,
	  topology_constraint_util.F: bug fixes for target values in
	  constraints/restraints.. bug fix when using fixed atoms
	  together with colvar.. added a new regtest..

2007-05-19 20:06  vondele

	* [r6071] four_center_integrals.F, input_cp2k_dft.F: added separate
	  screening for the forces and use new defaults

2007-05-19 15:21  jgh

	* [r6070] dgs.F, ewald_pw_types.F, ewald_spline_util.F,
	  kg_gpw_pw_env_methods.F, kg_rspw_methods.F, library_tests.F,
	  pw_env_methods.F, pw_grid_types.F, pw_grids.F,
	  pw_poisson_types.F, real_space_test.F: Remove print_section from
	  pw_grid_type

2007-05-19 09:21  vondele

	* [r6069] four_center_integrals.F: use some earlier screening
	  opportunities

2007-05-19 09:01  vondele

	* [r6068] cp2k.F: add one more year

2007-05-18 20:17  vondele

	* [r6067] four_center_integrals.F: more accurate screening taking
	  contraction into account

2007-05-18 17:10  tlaino

	* [r6066] constraint.F: bug fix : recursive IO..

2007-05-17 17:15  jgh

	* [r6065] realspace_grid_types.F: Bug fix for new realspace grid
	  printing, parallel case

2007-05-17 14:56  jgh

	* [r6064] ewald_pw_types.F, kg_gpw_pw_env_methods.F,
	  kg_rspw_methods.F, pme.F, pw_env_methods.F, real_space_test.F,
	  realspace_grid_types.F: Disentangle realspace grid type from
	  input/output information

2007-05-17 14:50  jgh

	* [r6063] qs_epr_hyp.F: Bug fix in two center terms (RD)

2007-05-16 19:15  vweber

	* [r6062] qs_localization.F: Update the periodic "dipole" moment
	  matrices for the l1 norm based localization scheme.
	  This allows the computation of the Wannier centers, spreads and
	  molecular dipole moments.

2007-05-16 16:38  jgh

	* [r6061] qs_linres_nmr_op.F: Commenting out old code (L operator),
	  correcting last commit (RD)

2007-05-16 16:18  jgh

	* [r6060] OBJECTDEFS, ewald_pw_types.F, pme.F,
	  qs_collocate_density.F, qs_dftb_coulomb.F,
	  qs_integrate_potential.F, qs_linres_epr_current.F,
	  qs_linres_nmr_current.F, qs_rho0_ggrid.F, real_space_test.F,
	  realspace_grid_types.F, realspace_task_selection.F, spme.F:
	  Disentangle realspace routines and task management; use rs pools
	  in pme/spme

2007-05-16 16:17  jgh

	* [r6059] fft_tools.F: Use GFlops performance measure in fft3d_s

2007-05-16 15:19  vweber

	* [r6058] preconditioner.F, qs_linres_nmr_op.F,
	  qs_linres_nmr_shift.F, qs_operators_ao.F: fixed few bugs and
	  changed mic in integral codes.

2007-05-14 19:28  vweber

	* [r6057] qs_linres_methods.F, qs_linres_nmr_current.F,
	  qs_linres_nmr_op.F, qs_linres_nmr_shift.F, qs_linres_nmr_utils.F,
	  sparse_matrix_types.F: removed some printing, fixed few bugs,
	  added checksum for regtest... toward working nmr

2007-05-14 12:32  vondele

	* [r6056] force_fields_all.F: use abs for easier mixing of vdw
	  parameters

2007-05-13 17:12  tlaino

	* [r6055] input_cp2k_check.F, input_cp2k_motion.F: Making restart
	  more robust to possible (and unpredictable) kind of uses ..
	  Fixing doc for metadynamics...

2007-05-13 06:08  tlaino

	* [r6054] input_cp2k_subsys.F: removing keyword..

2007-05-12 15:40  jgh

	* [r6053] preconditioner.F, qs_scf.F: DFTB: enable preconditioners
	  with OT

2007-05-12 13:34  tlaino

	* [r6049] force_env_methods.F, fparser.F, input_cp2k_motion.F:
	  printing biased and weighting energy for alchemical change free
	  energy calculations.
	  1 more regtest.

2007-05-12 13:01  jgh

	* [r6048] atomic_kind_types.F, qs_mo_types.F: DFTB: enable restarts
	  and MO printing, 3 new regtests

2007-05-10 18:55  vondele

	* [r6044] qs_localization.F: Limin: bug fix

2007-05-10 09:09  tlaino

	* [r6039] qs_loc_control.F: fixing uninitialized variable in
	  xas(valgrind).. just a tag: today valgrind gives
	  a cleaned regtest. 0 error reported.

2007-05-09 11:30  fawzi

	* [r6038] ep_methods.F, ep_types.F: prettify

2007-05-09 11:29  fawzi

	* [r6037] qs_kpp1_env_methods.F: fixing parallel bug

2007-05-09 11:29  fawzi

	* [r6036] cp_output_handling.F: fixing cp_print_key_log in parallel

2007-05-09 09:29  tlaino

	* [r6035] bfgs_optimizer.F: bug fix BFGS + restraints.. added
	  regtest

2007-05-09 06:59  tlaino

	* [r6034] input_cp2k.F, mixed_main.F: Introducing the keyword
	  NGROUP.. if not specified a number of groups equal to
	  the number of subforce_eval defined is tried to be allocated..

2007-05-09 06:15  tlaino

	* [r6033] input_cp2k.F: bug fix in the documentation... thanks
	  joost..

2007-05-08 17:50  tlaino

	* [r6032] f77_interface.F, force_env_methods.F, force_env_types.F,
	  input_cp2k.F, input_cp2k_restarts.F, md_energies.F,
	  mixed_energy_types.F, mixed_environment_types.F, mixed_main.F:
	  Making the sub_force_eval really parallel for mixed_env.. all
	  defined sub_force_eval
	  can be run in parallel, exactly like the replica_env.. added one
	  more regtest for
	  group_partition ..

2007-05-07 11:15  vondele

	* [r6028] cp_fm_basic_linalg.F, force_env_types.F,
	  input_constants.F, input_cp2k_dft.F, machine_g95.F,
	  qs_localization.F, qs_localization_methods.F, qs_ot.F,
	  qs_ot_minimizer.F, qs_ot_scf.F, qs_scf_post.F: Valery Weber : New
	  OT algorithm imposing orthogonality with refinement. New
	  localization based on L1 norm. (Regtests to follow)

2007-05-07 10:44  vondele

	* [r6027] four_center_integrals.F, libint_interface.F:
	  compute_screening_matrices: bugfix and speedup (10x)

2007-05-06 23:58  tlaino

	* [r6026] cell_types.F, force_env_methods.F, force_env_types.F,
	  virial_types.F: Virial for mixed_env.. enabling the use of NP*
	  ensemble for mixed force eval calculations..
	  removing old stuff and cleaning.. new regtest for NPT mixed force
	  eval..

2007-05-06 21:56  vondele

	* [r6025] four_center_integrals.F: 100% speedup for in-core
	  calculations

2007-05-06 20:57  vondele

	* [r6024] force_fields_all.F, force_fields_util.F: bugfix: uninit.
	  iw (any takers for a 16-way valgrind?)

2007-05-06 18:43  vondele

	* [r6023] four_center_integrals.F: few percent speedup

2007-05-06 17:00  tlaino

	* [r6022] force_env_methods.F, integrator.F, mc_ge_moves.F,
	  mc_moves.F, md.F, md_run.F: Trying to make a little bit more
	  logical the behavior of pv_availability..
	  It was always set to .false. even fot methods like FIST that
	  normally have
	  the stress tensor.. more dangerous was the fact that you may have
	  requested
	  an NPT run for a method that had no virial and the run was
	  smoothly going through..
	  This has been now changed. If virial is not available the job
	  stops. One
	  may decide to force the run switching on the keyword PV_AVA..
	  Added a regtest for QS and NPT_I (just to check the calculation
	  of the virial for QS)

2007-05-05 20:21  vondele

	* [r6021] distribution_methods.F, four_center_integrals.F: added
	  cost model for the 2d distribution for HFX memory use, including
	  sparsity.

2007-05-05 11:28  vondele

	* [r6018] four_center_integrals.F: factor out
	  compute_screening_matrices and prettify

2007-05-05 09:22  tlaino

	* [r6017] OBJECTDEFS, fist_environment.F, fist_force.F,
	  fist_intra_force.F, fist_nonbond_env_types.F,
	  force_field_types.F, force_fields.F, force_fields_all.F,
	  force_fields_input.F, force_fields_util.F, input_cp2k_mm.F,
	  pair_potential_types.F: Heavy cleaning of the force_field pack..
	  introducing the possibility to skip both
	  nonbonded and nonbonded14 and keeping only internal FF. Added two
	  new regtests
	  (computing only internal FF)

2007-05-04 20:47  tlaino

	* [r6016] manybody_potential.F: bug fix for stress tensor with
	  tersoff.. modified a regtest (from 3 md to 10 md steps) since
	  this bug was introduced recently and it was passing through the
	  regtest (3 md steps not enough?! )

2007-05-04 17:11  tlaino

	* [r6015] metadynamics.F: [CP2K:40] bug fix on printing HILLS..

2007-05-04 13:58  vondele

	* [r6013] four_center_integrals.F: add more printouts

2007-05-04 12:51  vondele

	* [r6012] distribution_methods.F, input_constants.F,
	  input_cp2k_distribution.F: further cost model

2007-05-03 21:09  tlaino

	* [r6010] force_env_methods.F, input_constants.F,
	  input_cp2k_motion.F, mixed_main.F: bug fix for FE AC.. added
	  regtest.. some cosmetics..

2007-05-03 14:48  fschiff

	* [r6007] et_coupling.F: added difference constraint for MD runs

2007-05-03 08:57  marcella

	* [r6006] md_run.F: format

2007-05-03 08:49  marcella

	* [r6005] md_run.F: bug fix

2007-05-02 22:02  marcella

	* [r6001] extended_system_dynamics.F, fist_nonbond_force.F,
	  input_cp2k_dft.F, input_cp2k_motion.F, integrator.F, md.F,
	  md_run.F, qs_vxc_atom.F: control of kinetic energy and center of
	  mass velocity, for more stability
	  with the shell model. NHCOPT GLOBAL seems to be stable also
	  without rescaling, otherwise the
	  internal core-shell kinetic energy needs to be controlled.

2007-05-02 19:32  tlaino

	* [r6000] metadynamics.F: bug fix..

2007-05-02 16:46  tlaino

	* [r5999] input_cp2k_motion.F, metadynamics.F,
	  metadynamics_types.F: Bug fix in the extended lagrange
	  metadynamics.. Inserted also a TEMP_TOL parameter
	  and added a new regtest.

2007-05-02 15:52  fschiff

	* [r5998] cp_control_types.F, cp_control_utils.F, et_coupling.F,
	  input_cp2k_dft.F, qs_energy.F, qs_environment.F, qs_ks_methods.F,
	  qs_scf.F: accelerated becke_constraint, added the possibility to
	  constrain charge differences and made it possible to run MD with
	  becke constraint (differences therefor not yet implemented)

2007-05-02 11:36  vondele

	* [r5997] sparse_matrix_types.F: fix routineN

2007-05-02 08:41  vondele

	* [r5996] four_center_integrals.F, qs_collocate_density.F,
	  qs_integrate_potential.F: add a few syncs to make timings clearer

2007-05-02 07:38  vondele

	* [r5995] topology_util.F: fix parallel output issue

2007-05-01 19:02  vondele

	* [r5993] OBJECTDEFS, distribution_methods.F,
	  distribution_optimize.F, input_constants.F, input_cp2k_dft.F,
	  input_cp2k_distribution.F: improve parallel 2d particle
	  distribution for QS. Use monte carlo annealing to globally
	  optimize distribution, and introduce different cost models. 50
	  percent QS speedup in best case. Reset a number of regtests due
	  to numerics introduced by different particle orderings.

2007-04-30 06:29  vondele

	* [r5988] qs_environment_methods.F: prettify

2007-04-30 06:25  vondele

	* [r5987] qs_environment_methods.F: delete unused module

2007-04-28 13:59  tlaino

	* [r5985] force_env_methods.F, input_cp2k.F: Core of the FE-PQA:
	  general mapping in force_env mixed.. added new regtest

2007-04-28 07:18  tlaino

	* [r5984] colvar_methods.F, extended_system_dynamics.F,
	  fist_nonbond_force.F, md.F, md_run.F: Deleting the debug write
	  statement.. cleaning debug code.. prettifying

2007-04-27 21:12  ikuo

	* [r5982] colvar_methods.F, molecule_kind_types.F: Add smearing for
	  qparm colvar

2007-04-27 19:05  ikuo

	* [r5981] colvar_methods.F, colvar_types.F, input_cp2k_colvar.F:
	  Add hydronium collective variable by Marcel Baer

2007-04-27 16:55  marcella

	* [r5980] atoms_input.F, extended_system_dynamics.F, fist_force.F,
	  fist_nonbond_force.F, input_cp2k.F, input_cp2k_check.F,
	  input_cp2k_motion.F, input_cp2k_restarts.F, input_cp2k_subsys.F,
	  md.F, md_run.F: still on the way for more stability with the
	  shell-model

2007-04-27 06:31  vondele

	* [r5979] distribution_methods.F: clean irrelevant comments away

2007-04-25 23:25  tlaino

	* [r5978] md.F, md_energies.F: Bug fix: comments on
	  groups.google.com/group/cp2k messages 1-6. Thanks to Nick for
	  having pointed out the problem.. now trajectory/velocities/forces
	  etc.. can have different
	  format in the output files..

2007-04-25 13:17  vondele

	* [r5976] qs_scf_post.F: avoid segfaults in the restricted case,
	  skip MO calculation because it is unclear what we do

2007-04-25 08:35  tlaino

	* [r5975] ep_methods.F: intent bug fixed

2007-04-24 18:39  fawzi

	* [r5974] ep_methods.F: fixing leak

2007-04-24 14:03  tlaino

	* [r5973] colvar_methods.F: fix arithmetic exception

2007-04-24 12:40  fawzi

	* [r5971] ep_methods.F, ep_types.F, input_cp2k_dft.F,
	  qs_kpp1_env_methods.F: reactivated ep e2 correction, placeholder
	  for rotations

2007-04-24 06:28  tlaino

	* [r5969] colvar_methods.F, input_cp2k_colvar.F: Removing specific
	  DCONJG and DABS, DSQRT.. using instead the generic ones..
	  Removing the hardcoded double precision i.e. 0d0 -> 0._dp..
	  Using a default parameter for alpha to fix an undefined problem
	  (though alpha is not yet used)..
	  Prettifying..

2007-04-23 23:00  ikuo

	* [r5968] colvar_methods.F, input_cp2k_colvar.F: Fix failed
	  regtest. Comment out alpha which is not in used right now...

2007-04-23 21:29  tlaino

	* [r5967] input_cp2k_motion.F: restoring the proper print level for
	  constraint_info.. we don't want this
	  to be printed for every run.. most of the time it is a useless
	  info..

2007-04-23 20:56  ikuo

	* [r5965] colvar_methods.F, colvar_types.F, input_cp2k_colvar.F,
	  input_cp2k_motion.F, spherical_harmonics.F,
	  topology_connectivity_util.F: Bug fix for force in colvar qparm

2007-04-20 19:19  jgh

	* [r5961] qs_dftb_coulomb.F, qs_dftb_matrices.F, qs_environment.F:
	  Fix memory leaks in DFTB, add 26 regtests;
	  ToDo list: validate dispersion code, debug stress tensor, allow
	  for NPT_F

2007-04-20 12:37  vondele

	* [r5959] cp_control_types.F, cp_control_utils.F,
	  cp_ddapc_forces.F, input_cp2k_dft.F: added coeff in the ddapc
	  restraint

2007-04-19 21:29  tlaino

	* [r5958] input_cp2k_motion.F, input_cp2k_subsys.F, mc_types.F,
	  topology.F, topology_psf.F, topology_util.F: more and more closer
	  to FE-PQA: empowering the MOL_SET feature.. now it is
	  possible define a single molecule with PSFs of fragments and
	  explicitly declaring
	  the further terms.. This required a reorganization both of the
	  input sections (sorry about that guys!!)
	  but also in the code handling the reading and post_process of PSF
	  info.
	  Few regtests added and changed the syntax of MOL_SET in MC
	  regtests.
	  Added also a preliminary section of the new free energy
	  method(not working yet).

2007-04-19 17:46  ikuo

	* [r5957] input_constants.F, input_cp2k_motion.F, md.F: update docs
	  for input

2007-04-18 17:33  jgh

	* [r5956] force_env_methods.F, input_cp2k_motion.F,
	  kg_environment.F, md.F, md_run.F, qs_dftb_coulomb.F,
	  qs_dftb_dispersion.F, qs_dftb_matrices.F, qs_dftb_utils.F,
	  qs_force.F, qs_ks_atom.F, qs_numerical_pressure.F,
	  virial_methods.F, virial_types.F: Update for Stress tensor:
	  GAPW_XC, GAPW, DFTB

2007-04-17 22:29  fawzi

	* [r5955] cp_output_handling.F: reverting my bad fix

2007-04-17 18:49  fawzi

	* [r5954] cp_files.F: stopping on closing unit 6

2007-04-17 18:49  fawzi

	* [r5953] cp_output_handling.F: added the possibility to fix the
	  whole filename

2007-04-17 17:38  fawzi

	* [r5951] cp_output_handling.F: better description of filename,
	  fixed possible closing of std_out

2007-04-17 16:18  fawzi

	* [r5950] cp_output_handling.F: better handling of filename

2007-04-17 11:14  tlaino

	* [r5949] force_env_methods.F, fparser.F, input_cp2k.F,
	  input_cp2k_check.F: consistent restart for mixed_env (on the
	  basis of the real subsys defined)..
	  inserting an accurate way of computing the derivative of compiled
	  functions.
	  regtest ok..

2007-04-16 21:26  tlaino

	* [r5948] f77_interface.F, force_env_methods.F, input_constants.F,
	  input_cp2k.F: One step more towards FE-PQA: General mixing for
	  multiple_force_env..
	  you can specify exactly as for the general potential
	  a mathematical expression mixing the two or more force_eval.
	  Keeping the one implemented
	  as special cases though they could be reproduced exactly with the
	  general mixing..
	  regtest ok .. added one..

2007-04-16 12:55  tlaino

	* [r5947] f77_interface.F, force_env_methods.F: handling subsystem
	  coherently with the keyword multiple_subsys..
	  Generalizing mixed_force_env to several force_eval and not just
	  two..
	  regtest ok.

2007-04-16 06:15  vondele

	* [r5946] force_env_methods.F, input_constants.F, input_cp2k.F:
	  more force env mixing flavours

2007-04-15 22:26  tlaino

	* [r5943] machine_xt3.F: [Patch #1963]: Axel Kohlmeyer: correct
	  timings on cray xt3

2007-04-15 22:07  tlaino

	* [r5942] atomic_kind_types.F, basis_set_types.F, bfgs_optimizer.F,
	  bsse.F, cell_types.F, cg_optimizer.F, cp_ddapc_types.F,
	  cp_subsystem_methods.F, eip_environment.F, eip_main.F,
	  environment.F, external_potential_types.F, f77_interface.F,
	  fist_environment.F, fist_main.F, fist_neighbor_lists.F,
	  force_env_methods.F, force_env_types.F, force_fields.F,
	  geo_opt.F, gopt_f_types.F, input_cp2k.F, input_cp2k_dft.F,
	  input_cp2k_mm.F, input_cp2k_motion.F, input_cp2k_restarts.F,
	  input_cp2k_subsys.F, kg_core.F, kg_environment.F, kg_main.F,
	  kg_neighbor_lists.F, mc_control.F, md.F, md_energies.F, md_run.F,
	  mixed_environment.F, molecule_kind_types.F, particle_types.F,
	  qmmm_init.F, qs_core_energies.F, qs_dftb_parameters.F,
	  qs_dftb_utils.F, qs_environment.F, qs_interactions.F, qs_main.F,
	  qs_neighbor_lists.F, semi_empirical_utils.F, topology.F,
	  topology_util.F: Mainly getting ready for FE-PQA: (1) A more
	  logical setup for multiple_force_eval..
	  In order to save memory and also to avoid a duplication of
	  information it is possible to specify
	  just one single subsys when using multiple_force_eval (or
	  different)..
	  This has been possible cleaning all referential calls to subsys..
	  The code now
	  is definitely more structured and cleaned.
	  At the same time several cleanings have been performed while I
	  was working on the single files.
	  In particular structure_data has been moved to the print section
	  of the motion section.
	  Same for printing subcell.. moved to the respective section in MM
	  and DFT.
	  This reflects the idea of making logical partitions in the input.
	  Heavy lifting around (not just cosmetics).. regtest ok!

2007-04-15 15:53  mcgrath

	* [r5940] input_cp2k_motion.F, mc_ensembles.F, mc_types.F: Multiple
	  temperatures for the virial

2007-04-14 13:37  vondele

	* [r5938] topology_psf.F: to keep this case within the format of
	  psf

2007-04-12 17:56  mcgrath

	* [r5936] mc_ensembles.F: Virial calculation gives the correct
	  converged answer for SPC/E

2007-04-12 07:06  jgh

	* [r5935] colvar_methods.F: Use generic name for CONJG

2007-04-11 21:22  ikuo

	* [r5933] colvar_methods.F, colvar_types.F, input_cp2k_colvar.F,
	  spherical_harmonics.F: Add crystalline order parameter based on
	  spherical harmonics. JCP 96 4665 (1992). (Nir and Will)

2007-04-11 17:44  tlaino

	* [r5932] particle_types.F, util.F: just some cleaning..

2007-04-11 14:27  vondele

	* [r5931] input_constants.F, input_cp2k_dft.F, qs_outer_scf.F,
	  qs_scf.F, qs_scf_types.F, scf_control_types.F: added bisection as
	  a way to minimize the outer_scf loop in 1D cases

2007-04-11 08:49  tlaino

	* [r5930] cp_control_types.F, cp_control_utils.F, input_cp2k_dft.F,
	  nddo_methods.F, semi_empirical_int_ana.F,
	  semi_empirical_integrals.F: Tsunami effects (1): Analytical
	  gradients for semiempirical methods. Nuclear gradients
	  are since now on computed analytically. Also the value of the
	  integral for the limiting
	  case of two atoms aligned in the z direction is computed EXACTLY
	  without performing
	  the limit. The old situation can be restored disablign the
	  keyword ANALYTICAL_GRADIENTS in the
	  SE section.
	  New regtests. Resetting few qm/mm SE because of the use of
	  analytical expressions.
	  waiting for the next wave...

2007-04-09 11:56  tlaino

	* [r5929] OBJECTDEFS, atomic_kind_types.F, force_env_methods.F,
	  input_constants.F, input_cp2k_qmmm.F, nddo_methods.F,
	  qmmm_elpot.F, qmmm_gpw_energy.F, qmmm_gpw_forces.F,
	  qmmm_per_elpot.F, qmmm_se_energy.F, qmmm_se_forces.F,
	  qs_ks_qmmm_methods.F, qs_ks_qmmm_types.F,
	  semi_empirical_int_ana.F, semi_empirical_integrals.F,
	  semi_empirical_parameters.F, semi_empirical_utils.F: Earthquake
	  in QM/MM module: Introduced a new type: Coulomb and deleted all
	  the
	  *_qmmm_grid related stuff (was there only for debugging the
	  original version, not used
	  anymore and was only requiring time to keep it updated!!!)..
	  Implemented electrostatic coupling (Only Coulomb at the moment)
	  for the
	  semiempirical..
	  Analytical version for drotnuc -> drotnuc_ana .. once also the
	  drotint will be available
	  analytical gradients will be able to be used also in pure SE
	  runs..
	  Few more regtests added for qm/mm SE.. deleted regtest with
	  "ECOUPL GRID"..
	  Several clean around...
	  Beware to Tsunami.. regtest passed..

2007-04-08 16:30  tlaino

	* [r5928] topology_psf.F: bug fix dumping topology during qmmm runs

2007-04-06 14:35  jgh

	* [r5927] qs_all_potential.F, qs_core_energies.F,
	  qs_core_hamiltonian.F, qs_force.F, qs_integrate_potential.F,
	  qs_interactions.F, qs_ks_atom.F, qs_ks_methods.F,
	  realspace_grid_types.F, virial_methods.F, virial_types.F, xc.F:
	  Full stress tensor for GPW, towards stress tensor for GAPW

2007-04-06 04:15  ikuo

	* [r5926] input_cp2k_motion.F: Change default output level for
	  LAGRANGE_MULTIPLIERS to high

2007-04-04 06:26  jgh

	* [r5925] OBJECTDEFS, cp_control_types.F, cp_control_utils.F,
	  ewald_pw_types.F, input_cp2k_dft.F, pw_poisson_methods.F,
	  qs_dftb_coulomb.F, qs_dftb_dispersion.F, qs_dftb_matrices.F,
	  qs_dftb_parameters.F, qs_dftb_types.F, qs_dftb_utils.F,
	  qs_energy.F, qs_energy_types.F, qs_environment.F,
	  qs_environment_types.F, qs_force.F, qs_force_types.F,
	  qs_neighbor_lists.F: DFTB: more debugging + SPME + dispersion

2007-04-03 13:03  tlaino

	* [r5924] cp_ddapc_util.F: skipping ddap charges for unimplemented
	  methods..

2007-04-03 11:27  gtb

	* [r5921] kg_rspw_methods.F: Bug fix: generalized the
	  initialization according to grid_level
	  MC_KG test now works

2007-04-03 09:36  tlaino

	* [r5920] kg_rspw_methods.F: bug fix in KG: the initialization of
	  maxradius for KG was not grid_level dependent.
	  resetting one regtest.

2007-04-02 15:45  tlaino

	* [r5919] manybody_potential.F: fixing problem of floating point
	  exception.. (for few compilers..)

2007-03-31 15:32  jgh

	* [r5917] sparse_matrix_output.F: Allow for print out of matrices
	  without GTO basis set defined

2007-03-31 14:35  jgh

	* [r5916] OBJECTDEFS, cp_control_types.F, cp_control_utils.F,
	  ep_methods.F, header.F, input_cp2k_dft.F, molecular_states.F,
	  qmmm_gpw_energy.F, qs_dftb_coulomb.F, qs_dftb_matrices.F,
	  qs_dftb_parameters.F, qs_environment.F, qs_environment_types.F,
	  qs_force.F, qs_kpp1_env_types.F, qs_linres_epr_current.F,
	  qs_linres_nmr_current.F, qs_loc_methods.F, qs_neighbor_lists.F,
	  qs_scf_post.F, realspace_grid_cube.F, realspace_grid_types.F:
	  Towards working DFTB: 15 regtests reset due to numerics

2007-03-31 14:25  jgh

	* [r5915] qs_linres_epr_ownutils.F: Bug [010756] fix for
	  exponentiation of negative number with real, not allowed by some
	  compilers

2007-03-30 15:03  vondele

	* [r5914] input_cp2k_resp.F: new resp default

2007-03-29 10:49  marcella

	* [r5912] atoms_input.F, ewalds.F, fist_force.F,
	  fist_nonbond_force.F, input_cp2k_motion.F, md.F,
	  md_conserved_quantities.F, md_energies.F, md_run.F,
	  virial_methods.F: shell-core exclusion + some printing and fixing

2007-03-29 07:56  vondele

	* [r5911] gaussian_gridlevels.F, message_passing.F: fix for systems
	  where default integer is integer*8

2007-03-28 08:08  vondele

	* [r5910] gaussian_gridlevels.F, kinds.F, message_passing.F: make
	  the count variable a longer int

2007-03-28 07:14  vondele

	* [r5909] cube_utils.F: do not paper over bugs elsewhere

2007-03-27 17:57  tlaino

	* [r5908] fist_nonbond_force.F: core-shell interaction potential:
	  modification of the potential due to the
	  very short distance between the two particles. Not enabled yet
	  (the honour to do that is of Marcella ;-) )..

2007-03-27 10:32  vondele

	* [r5907] input_cp2k_resp.F, qs_resp.F: added a default restraint
	  to zero to the heavy atoms in the resp fit

2007-03-27 09:36  vondele

	* [r5906] environment.F, machine_xt3.F: have the cray trace print
	  out memory usage

2007-03-26 14:01  tlaino

	* [r5905] OBJECTDEFS, force_env_methods.F,
	  qmmm_electrostatic_methods.F, qmmm_gpw_energy.F,
	  qmmm_gpw_forces.F, qmmm_methods.F, qs_ks_qmmm_methods.F: just
	  changing name to the qmmm module and getting ready for the qmmm
	  semiempirical/dftb module..

2007-03-26 12:21  tlaino

	* [r5904] colvar_methods.F, input_cp2k_mm.F: Forcing all colvar to
	  use PBC. Bug fix in the defaults for tersoff potential.
	  new regtest for Si with defaults.

2007-03-25 22:38  tlaino

	* [r5903] fist_force.F, fist_nonbond_force.F: Grouping conditional
	  statements for shell models in order to reduce the
	  logical checks for normal runs (no-shell models)

2007-03-25 21:46  tlaino

	* [r5902] fist_neighbor_list_control.F, fist_neighbor_list_types.F,
	  fist_neighbor_lists.F, force_fields_input.F, input_cp2k_mm.F,
	  manybody_potential.F: New fast implementation of tersoff
	  potential. parallel version ok. have been
	  fixed also few potential bugs in the original implementation
	  (spec. in manybody_energy, and
	  the use of hardcoded minimum cell images). Deleted the keyword
	  RCUT, being redundant
	  (RCUT=R+D).
	  Few modifications were necessary in the neighbors lists in order
	  to have an
	  efficient parallel version. The modifications enable also the
	  possibility
	  to use tersoff potential together with other different kind of
	  force_fields.
	  Regtest ok.

2007-03-24 20:10  marcella

	* [r5901] atoms_input.F, fist_force.F, fist_nonbond_force.F: bug
	  fix

2007-03-23 20:42  vondele

	* [r5898] OBJECTDEFS, call_collocate.f90, call_integrate.f90,
	  cube_utils.F, kahan_sum.F, kg_density.F, kg_gpw_collocate_den.F,
	  kg_gpw_pw_env_methods.F, kg_rspw_methods.F, kg_rspw_types.F,
	  l_utils.F, lib/collocate_fast.F, lib/grid_fast.F,
	  lib/integrate_fast.F, mm_collocate_potential.F, prep.f90,
	  pw_env_methods.F, pw_env_types.F, qs_collocate_density.F,
	  qs_integrate_potential.F, qs_linres_epr_current.F,
	  qs_linres_nmr_current.F, qs_rho0_ggrid.F: improved (faster, more
	  accurate) QS grid kernels. QS >200% faster in favourable cases.

2007-03-23 15:06  vondele

	* [r5896] bfgs_optimizer.F: clarify

2007-03-23 13:01  tlaino

	* [r5895] colvar_methods.F, colvar_types.F, cp_subsystem_methods.F,
	  force_fields_util.F, input_constants.F, input_cp2k_colvar.F,
	  molecule_kind_types.F, topology_constraint_util.F: Introducing
	  the possibility to have colvar based on combination of atoms..
	  Bug fix for rotation_bond colvar.. Introducing few more regtests
	  for the
	  new colvar feature.. reset 1 regtest.

2007-03-23 09:17  jgh

	* [r5894] OBJECTDEFS, atomic_kind_types.F, cp_control_types.F,
	  cp_control_utils.F, cp_ddapc_util.F, header.F, input_constants.F,
	  input_cp2k_dft.F, kg_force.F, kg_gpw_pw_env_methods.F, kg_scf.F,
	  molecule_kind_types.F, mulliken.F, pw_env_methods.F,
	  qmmm_electrostatic_methods.F, qmmm_methods.F, qs_all_potential.F,
	  qs_dftb_coulomb.F, qs_dftb_matrices.F, qs_dftb_parameters.F,
	  qs_dftb_types.F, qs_dftb_utils.F, qs_diis.F, qs_energy.F,
	  qs_energy_types.F, qs_environment.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_force.F, qs_force_types.F,
	  qs_initial_guess.F, qs_interactions.F, qs_ks_methods.F,
	  qs_mo_types.F, qs_neighbor_lists.F, qs_rho_methods.F, qs_scf.F:
	  DFTB code: not working, debugging and regtests will be comming
	  soon

2007-03-21 19:21  vondele

	* [r5892] lib/Makefile: removed

2007-03-21 17:17  ikuo

	* [r5890] manybody_potential.F: Fix bug for parallel Tersoff

2007-03-21 15:27  marcella

	* [r5888] integrator.F, md_conserved_quantities.F, md_energies.F,
	  md_run.F: shell_model npt

2007-03-21 15:21  vondele

	* [r5886] qs_interactions.F: new (faster) algorithm to compute the
	  Gaussian radius, affects basically all QS regtests to within ~
	  EPS_DEFAULT

2007-03-21 04:49  ikuo

	* [r5885] manybody_potential.F, particle_types.F: clean up
	  manybody_potential
	  re-fix units problem in dcd. (Note: units for force is not yet
	  fixed)

2007-03-20 21:48  ikuo

	* [r5883] fist_force.F, fist_force_numer.F, fist_nonbond_force.F,
	  manybody_potential.F: Move EAM and Tersoff into
	  manybody_potentail

2007-03-20 18:40  marcella

	* [r5882] extended_system_dynamics.F, integrator.F, md.F,
	  md_conserved_quantities.F, md_run.F: shell model nvt

2007-03-20 17:23  tlaino

	* [r5881] constraint.F: getting rid of the buffer overflow on
	  output unit for few compilers..

2007-03-20 15:33  mguidon

	* [r5880] four_center_integrals.F, libint_interface.F: optimized
	  derivatives code

2007-03-19 19:27  tlaino

	* [r5879] atoms_input.F, constraint.F, force_env_methods.F,
	  input_cp2k_motion.F, integrator.F, md.F, md_run.F,
	  pair_potential.F, topology_constraint_util.F: Bug fix in counting
	  external constraints for 3x3 and 4x6.. resetting 4 regtests.
	  Possibility to dump lagrange multipliers (X Chris) activating the
	  proper print_key.
	  Cleaning debug comments left in the code.. and moving psf, xyz,
	  and pdb out of the regtest directory
	  of fist.

2007-03-19 11:31  mguidon

	* [r5877] four_center_integrals.F: Bug fix

2007-03-16 17:18  mguidon

	* [r5874] four_center_integrals.F: bug fix

2007-03-16 15:40  mguidon

	* [r5872] four_center_integrals.F: Improved screening, optimized
	  code for energy

2007-03-15 22:28  marcella

	* [r5871] splines.F: erased dbg line

2007-03-15 13:46  marcella

	* [r5869] fist_force.F, fist_nonbond_force.F, force_fields_util.F,
	  integrator.F, pair_potential.F, splines.F: bug fix

2007-03-14 21:21  mcgrath

	* [r5868] input_constants.F, input_cp2k_motion.F, mc_control.F,
	  mc_coordinates.F, mc_ensembles.F, mc_run.F, mc_types.F: Added the
	  calculation of the second virial coefficient and regtest, as well
	  as a few minor changes elsewhere

2007-03-14 16:51  marcella

	* [r5867] fist_force.F, fist_neighbor_list_control.F: cleaning

2007-03-14 16:41  marcella

	* [r5866] force_fields_util.F, pair_potential.F: cleaning

2007-03-14 16:39  marcella

	* [r5865] force_fields_util.F, pair_potential.F: cleaning

2007-03-14 12:52  marcella

	* [r5863] ewalds.F, fist_energy_types.F, fist_force.F,
	  fist_intra_force.F, fist_neighbor_list_control.F,
	  fist_nonbond_force.F, force_env_types.F, force_fields_util.F,
	  input_cp2k_motion.F, integrator.F, md_conserved_quantities.F,
	  md_energies.F, md_run.F, mol_force.F, pair_potential.F, spme.F:
	  shell-model NVE running

2007-03-14 09:33  mguidon

	* [r5862] libint_interface.F: Bug fix

2007-03-13 13:03  mguidon

	* [r5859] four_center_integrals.F, libint_interface.F: optimized
	  code

2007-03-13 06:22  ikuo

	* [r5858] fist_debug.F, fist_force_numer.F, fist_nonbond_force.F,
	  force_fields_input.F: Add virial for Tersoff

2007-03-12 20:28  ikuo

	* [r5857] pair_potential.F: bug fix for tersoff

2007-03-11 05:11  ikuo

	* [r5854] fist_debug.F, fist_force_numer.F, fist_nonbond_force.F,
	  force_fields_input.F: Tersoff potential with correct energy and
	  forces

2007-03-09 13:57  fschiff

	* [r5852] OBJECTDEFS, cp_control_types.F, cp_control_utils.F,
	  cp_ddapc.F, cp_ddapc_types.F, cp_fm_basic_linalg.F,
	  et_coupling.F, et_coupling_types.F, input_constants.F,
	  input_cp2k_dft.F, kg_environment.F, qs_energy.F,
	  qs_energy_types.F, qs_environment.F, qs_environment_types.F,
	  qs_ks_methods.F, qs_outer_scf.F, qs_scf_post.F,
	  scf_control_types.F: Added a method for calculating diabatic
	  electronic couplint matrix element for ET reactions
	  by using constraint DFT (either DDAPC or new implemented Becke
	  weight population)

2007-03-09 12:20  marcella

	* [r5851] qs_linres_methods.F, qs_linres_nmr_utils.F: commented
	  debug

2007-03-08 20:00  ikuo

	* [r5850] fist_force.F, fist_nonbond_force.F: remove debug write
	  statements

2007-03-08 07:24  ikuo

	* [r5846] fist_debug.F, fist_force.F, fist_force_numer.F,
	  fist_nonbond_force.F, force_fields_input.F, force_fields_util.F,
	  input_cp2k_mm.F, manybody_potential.F, pair_potential.F,
	  pair_potential_types.F: remove central force water potential
	  add tersoff potential (energy is okay, force is wrong)

2007-03-06 19:08  marcella

	* [r5842] atoms_input.F, colvar_methods.F, cp_subsystem_types.F,
	  fist_environment.F, fist_environment_types.F, fist_force.F,
	  fist_intra_force.F, fist_neighbor_list_control.F,
	  fist_nonbond_env_types.F, fist_nonbond_force.F, force_fields.F,
	  force_fields_util.F, input_cp2k.F, input_cp2k_check.F,
	  input_cp2k_restarts.F, integrator.F, md.F, md_run.F,
	  molecular_states.F, pair_potential.F, particle_types.F, pme.F,
	  pme_tools.F, qs_tddfpt_utils.F, spme.F, structure_factor_types.F,
	  structure_factors.F, virial_methods.F: shell-model NVE

2007-03-01 14:21  tlaino

	* [r5827] colvar_methods.F, input_cp2k_colvar.F: allowing keywords
	  ATOMS_FROM and ATOMS_TO being repeatable.. (Chris)

2007-03-01 14:21  mguidon

	* [r5826] ep_methods.F, four_center_integrals.F, kg_force.F,
	  libint_interface.F, qs_force.F, qs_force_types.F,
	  qs_ks_methods.F: Added HF-Exchange derivatives (forces)

2007-03-01 09:23  tlaino

	* [r5822] convert_units.F, fist_force_numer.F,
	  fist_nonbond_force.F, force_fields_input.F, input_cp2k_mm.F,
	  pair_potential.F, pair_potential_types.F: fixing double precision
	  in pair_potential and prettifying.. added also a regtest
	  cf_genpot.inp...

2007-03-01 09:14  tlaino

	* [r5821] fparser.F: Fixing a problem with GENPOT when negative
	  floating point are raised to real powers

2007-02-28 21:47  ikuo

	* [r5819] convert_units.F, fist_force_numer.F,
	  fist_nonbond_force.F, force_fields_input.F, input_cp2k_mm.F,
	  pair_potential.F, pair_potential_types.F: Add central force water
	  (Nir Goldman and Chris Mundy)

2007-02-27 19:02  jgh

	* [r5815] cp_control_types.F, cp_control_utils.F: Refactoring

2007-02-27 09:22  jgh

	* [r5814] qs_collocate_density.F: Bug 010494 : Add error and idir
	  to the OpenMP shared clause

2007-02-26 13:40  tlaino

	* [r5812] OBJECTDEFS, ai_overlap_k.F, slater_koster.F,
	  slater_koster_matr.F, slater_koster_test.F, slater_koster_util.F:
	  moving unused slater_koster routines to the Attic. Allowing the
	  compilation of ai_overlap_k
	  (for future use) in order to avoid the shift to the Attic.

2007-02-26 13:29  vondele

	* [r5811] OBJECTDEFS, input_cp2k_dft.F, input_cp2k_resp.F,
	  qs_resp.F, qs_scf_post.F: added RESP charges

2007-02-25 14:07  tlaino

	* [r5810] cp_output_handling.F, input_cp2k_subsys.F, topology.F,
	  topology_input.F, topology_pdb.F, topology_psf.F,
	  topology_types.F: Fixing the IO problem posted by G.Fluder
	  [Support #102425]: Removed the keyword
	  DUMP_TOP and added two more print_keywords DUMP_PDB and DUMP_PSF,
	  controlling in a better way the
	  output in parallel runs. bug fixed and changed in few regtest the
	  DUMP_TOP keyword with the two added new.

2007-02-23 18:23  jgh

	* [r5809] atomic_kind_types.F, cp_control_utils.F,
	  input_constants.F, input_cp2k_dft.F, nddo_methods.F,
	  qs_semi_empirical_hamiltonian.F, semi_empirical_parameters.F,
	  semi_empirical_utils.F: Remove EHT method, was not operational

2007-02-23 17:23  tlaino

	* [r5808] environment.F, force_fields_input.F, input_cp2k_mm.F,
	  input_cp2k_motion.F, input_cp2k_restarts.F, input_cp2k_subsys.F,
	  mc_misc.F, neb_utils.F, topology.F, topology_input.F: Cleaning
	  some different keyword names for files....
	  CONN_FILE moved into CONN_FILE_NAME, COORD_FILE into
	  COORD_FILE_NAME and PARMFILE into PARM_FILE_NAME.
	  Previous keywords are still allowed as variants (just for
	  compatibility with older input files).
	  Changed regtests in order to have them representing always the
	  official name convention.

2007-02-23 10:31  jgh

	* [r5807] OBJECTDEFS, input_constants.F, input_cp2k_dft.F,
	  qs_collocate_density.F, qs_core_hamiltonian.F,
	  qs_linres_epr_atom_current.F, qs_linres_epr_bind0.F,
	  qs_linres_epr_current.F, qs_linres_epr_op.F,
	  qs_linres_epr_ownutils.F, qs_linres_epr_utils.F,
	  qs_linres_module.F, qs_linres_types.F, qs_modify_pab_block.F,
	  qs_neighbor_lists.F, qs_rho_atom_methods.F: g-tensor code
	  (Reinout Declerck), not yet operational;
	  activates a NAG compiler bug - fails two Fist regtests

2007-02-22 15:43  vondele

	* [r5806] physcon.F: fix format

2007-02-21 19:15  tlaino

	* [r5805] input_constants.F, input_cp2k_qmmm.F,
	  qmmm_electrostatic_methods.F, qmmm_elpot.F, qmmm_gaussian_data.F,
	  qmmm_gaussian_init.F, qmmm_gaussian_input.F, qmmm_init.F,
	  qmmm_methods.F, qmmm_per_elpot.F, qmmm_pw_grid.F,
	  qs_ks_qmmm_methods.F: S-Wave Gaussian Expansion library (GEEP).
	  More regtests. clean and reorganized the directory
	  of QMMM regtests in order to avoid multiple copies of same files.

2007-02-21 12:24  jgh

	* [r5804] qs_electric_field_gradient.F: Correct print out of units

2007-02-19 19:42  vondele

	* [r5800] machine.F, machine_gfortran.F: added initial version for
	  testing

2007-02-19 18:53  jgh

	* [r5799] ai_overlap_k.F: Overlap integrals for k-points, just
	  added the code for future use

2007-02-19 13:33  tlaino

	* [r5798] input_cp2k_poisson.F: On a medium system size (80K atoms)
	  distributed is slightly slower than replicated (< 10% for spme
	  only).
	  Therefore restoring replicated as default and in case of memory
	  problems the distributed grid option is
	  the right choice to go for..

2007-02-17 21:45  tlaino

	* [r5797] input_cp2k_motion.F, topology_constraint_util.F: Adding
	  two keywords in the HBONDS constraint section: EXCLUDE_QM and
	  EXCLUDE_MM.
	  These logicals exclude (if true) QM or MM bonds (respectively)
	  involving hydrogens from the list of
	  shake (requested feature by G.L.).. 2 new regtests.

2007-02-16 15:52  tlaino

	* [r5795] OBJECTDEFS, input_cp2k_dft.F, input_cp2k_mm.F,
	  input_cp2k_poisson.F, input_cp2k_qmmm.F, input_poisson.F, pme.F,
	  pme_tools.F, spme.F: Making distributed grids PME/SPME the
	  default. Collecting common routines to
	  PME and SPME (avoiding duplication of similar code). Changing
	  name of
	  input_poisson into input_cp2k_poisson in order to have files with
	  the same
	  name structure. Resetting few regtests of Fist due to the default
	  change.

2007-02-16 15:47  tlaino

	* [r5794] dgs.F: jgh: Bug fix for distributed PME grids

2007-02-15 13:32  jgh

	* [r5793] spme.F: Bug fix for distributed SPME grids

2007-02-15 11:02  marcella

	* [r5792] atomic_kind_types.F, fist_force.F, force_env_methods.F,
	  integrator.F, md_run.F, pme.F, spme.F, structure_factor_types.F,
	  structure_factors.F, virial_methods.F: another step towards
	  adiabatic shell-model

2007-02-14 17:54  jgh

	* [r5789] qs_rho0_types.F, qs_rho_atom_methods.F, whittaker.F:
	  Remove noise from atomic Coulomb potential on grid (for r << 1);
	  All GAPW regtests reset, energy changed 10^-12 or less

2007-02-14 08:49  vondele

	* [r5784] bfgs_optimizer.F: do not stop on predictions, but on
	  actually reached tolerances

2007-02-13 20:14  tlaino

	* [r5783] constraint.F, constraint_3x3.F, constraint_4x6.F,
	  constraint_clv.F, input_cp2k_motion.F: Making the output of the
	  constraint_info more clear and useful..

2007-02-13 17:12  jgh

	* [r5779] dgs.F, ewald_environment_types.F, input_poisson.F, pme.F,
	  realspace_grid_types.F, spme.F: Distributed real space grids for
	  PME/SPME
	  Activate this option in EWALD section with "RS_GRID DISTRIBUTED"
	  Default is replicated grids
	  Further tests necessary
	  Improved speed and regtests are comming soon

2007-02-13 17:05  tlaino

	* [r5778] neb_utils.F: doubly NEB now available..

2007-02-13 15:28  jgh

	* [r5777] physcon.F, qs_epr_hyp.F: Use physical constants in
	  hyperfine module (Reinout Declerck)

2007-02-13 08:39  tlaino

	* [r5776] neb_io.F: fix output format

2007-02-12 19:15  vondele

	* [r5775] input_cp2k_dft.F: send optical conductivity output to
	  file

2007-02-12 18:22  jgh

	* [r5774] OBJECTDEFS, input_cp2k_dft.F, kg_energy.F, kg_force.F,
	  kg_pauli_potential.F, kg_scf.F, qs_force.F, qs_force_types.F:
	  Remove overlap potential option from KG code, it did not work.

2007-02-12 16:28  jgh

	* [r5772] atomic_kind_types.F, molecule_kind_types.F: More compact
	  output for atomic and molecule kinds

2007-02-12 15:03  jgh

	* [r5770] qs_environment_types.F, qs_force.F, qs_scf.F: Bug fix in
	  wfn extrapolation/reorthogonalization for NDDO methods

2007-02-12 09:48  jgh

	* [r5768] qs_epr_hyp.F: Exclude spin-resticted calculations from
	  EPR hyperfine tensor routine

2007-02-12 07:45  tlaino

	* [r5767] qs_epr_hyp.F: Fix out of bounds.. regtests still
	  running?!?

2007-02-11 19:34  marcella

	* [r5766] atomic_kind_types.F, atoms_input.F, ewalds.F,
	  fist_force.F, fist_intra_force.F, fist_nonbond_force.F,
	  force_fields_util.F, md.F, molecule_kind_types.F,
	  pair_potential.F, shell_potential_types.F, spme.F: shell-model :
	  intrashell forces

2007-02-11 17:52  jgh

	* [r5765] OBJECTDEFS, input_cp2k_dft.F, qs_epr_hyp.F,
	  qs_scf_post.F: EPR hyperfine coupling tensor, needs approval from
	  Reinout Declerck

2007-02-11 15:37  jgh

	* [r5764] input_cp2k_dft.F, qs_electric_field_gradient.F: Debug
	  option for additional output in EFG

2007-02-10 08:20  vondele

	* [r5763] input_cp2k_dft.F, qs_scf_post.F: fix/clarify mo_cubes

2007-02-09 16:17  marcella

	* [r5762] hartree_local_methods.F, input_cp2k_dft.F: bug fix

2007-02-08 15:38  marcella

	* [r5761] fist_nonbond_force.F: bug fix: check missing

2007-02-08 11:48  mguidon

	* [r5755] xc_derivatives.F: Added lsd part for vwn3, vwn5

2007-02-08 11:47  mguidon

	* [r5754] xc_vwn.F: Added lsd part

2007-02-06 18:56  vondele

	* [r5751] input_cp2k_dft.F: clarify docs

2007-02-06 18:49  marcella

	* [r5750] atomic_kind_types.F, fist_environment_types.F,
	  fist_force.F, fist_neighbor_list_control.F,
	  fist_nonbond_env_types.F, fist_nonbond_force.F,
	  input_cp2k_subsys.F, md.F, md_run.F, spme.F: some more stuff for
	  shell model

2007-02-06 14:20  vondele

	* [r5749] cp_fm_basic_linalg.F: Valery Weber: bug fix

2007-02-06 10:36  tlaino

	* [r5748] cp2k_runs.F, cp_control_utils.F, input_constants.F,
	  input_cp2k.F, input_cp2k_check.F, input_cp2k_motion.F,
	  input_cp2k_restarts.F, neb_io.F, neb_md_utils.F, neb_methods.F,
	  neb_utils.F: Moving NEB section into a more general BAND
	  section.. reorganized also the
	  optimization keywords for band methods. regtests ok. Preparing
	  for the string method.

2007-02-02 15:45  vondele

	* [r5747] header.F: include 2007

2007-01-31 19:51  vondele

	* [r5746] qs_rho0_ggrid.F: comment more buggy OMP

2007-01-31 10:32  vondele

	* [r5745] fist_intra_force.F, fist_nonbond_force.F: comment
	  incorrect OMP blocks

2007-01-30 21:34  vondele

	* [r5744] qmmm_electrostatic_methods.F, qmmm_methods.F,
	  qs_core_hamiltonian.F, xc_tpss.F: comment OMP clauses leading to
	  wrong results already with just one thread (as observed with
	  ifort 9.1 20060707). More troubles with more threads (sounds
	  logical doesn't it ;-) are not yet 'fixed'

2007-01-30 12:20  vondele

	* [r5743] xc_vwn.F, xc_xbecke88.F: get OMP code to compile again:
	  OMP apparently still *very* buggy

2007-01-26 19:58  vondele

	* [r5742] bfgs_optimizer.F, environment.F, ewald_spline_util.F,
	  input_cp2k.F, input_section_types.F, kinds.F, machine.F,
	  machine_absoft.F, machine_aix.F, machine_dec.F, machine_g95.F,
	  machine_intel.F, machine_irix.F, machine_nag.F, machine_pgi.F,
	  machine_sun.F, machine_sx.F, machine_t3e.F, machine_xt3.F,
	  memory_utilities.F, message_passing.F, sparse_matrix_types.F,
	  timings.F: A try at improving the efficiency of the trace, and
	  its output in parallel (see TRACE_SYNC). In order for the latter
	  to work properly, all processes in the MPI group must call
	  timeset/timestop simultaneously (which most runtypes in CP2K do).

2007-01-26 16:24  marcella

	* [r5741] OBJECTDEFS, atomic_kind_list_types.F,
	  atomic_kind_types.F, atoms_input.F, cp_subsystem_types.F,
	  ewalds.F, fist_environment.F, force_field_types.F,
	  force_fields.F, force_fields_input.F, force_fields_util.F,
	  input_cp2k_mm.F, input_cp2k_motion.F, input_cp2k_subsys.F,
	  pair_potential.F, pair_potential_types.F, particle_types.F,
	  shell_potential_types.F, topology_coordinate_util.F,
	  topology_generate_util.F, topology_util.F: set up for shell-model
	  potentials

2007-01-26 08:41  vondele

	* [r5740] checkpoint_handler.F, memory_utilities.F: cleanup: remove
	  unused stuff

2007-01-25 09:25  vondele

	* [r5739] machine_nag.F: add a forgotten m_mov, which however can
	  be made functional

2007-01-24 19:10  tlaino

	* [r5738] colvar_methods.F, colvar_types.F, input_cp2k_colvar.F,
	  molecule_kind_types.F: new constraint.. |d1|-|d2|=const.. new
	  regtest..

2007-01-22 12:27  tkuehne

	* [r5733] qs_initial_guess.F: Bug fix

2007-01-19 13:14  tlaino

	* [r5732] OBJECTDEFS, f77_interface.F, free_energy_methods.F,
	  free_energy_types.F, input_constants.F, input_cp2k_check.F,
	  input_cp2k_motion.F, md_environment_types.F, md_run.F,
	  metadynamics.F: Here we go.. Let's start with free energy
	  methods.. UI implementation..
	  One more regtest. Reorganization of themetadynamic section. now
	  all free
	  energy method are contained in a main folder called free_energy.
	  Cleaning the regtest directory of fist, moving the xyz, pot and
	  psf files
	  in correspondingly appropriate directories. few more work on free
	  energy
	  calculations later on..

2007-01-19 11:51  mguidon

	* [r5730] input_constants.F, input_cp2k_dft.F, xc_vwn.F: bug fix in
	  xc_vwn, added vwn3, b3lyp now works

2007-01-18 19:54  ikuo

	* [r5729] machine_intel.F: Check for return status for system calls

2007-01-18 14:41  vondele

	* [r5727] four_center_integrals.F, input_cp2k_dft.F,
	  libint_interface.F, xc_derivatives.F, xc_lyp.F, xc_optx.F,
	  xc_perdew86.F, xc_perdew_zunger.F, xc_vwn.F, xc_xalpha.F,
	  xc_xbecke88.F: Manuel Guidon: Add some hybrid functionals (see
	  tests/QS/regtest-hybrid)

2007-01-16 14:17  vondele

	* [r5725] neb_opt_utils.F: code around a pgf90 bug ('conflicting'
	  module names and local variables?)

2007-01-15 19:26  tlaino

	* [r5724] input_cp2k_check.F, neb_methods.F, neb_utils.F,
	  replica_types.F: some cleaning in the neb. one step further
	  towards the minimum free energy path driver (still few more work
	  to do.. )

2007-01-15 09:50  tlaino

	* [r5723] md_run.F: resetting a regtest due to cvs problem with the
	  server (created a wrong reference)..
	  Moving the print of the COM info into a print_key section..

2007-01-14 00:24  tlaino

	* [r5722] constraint_clv.F, init_extended_system_types.F,
	  molecule_kind_types.F, molecule_types_new.F, restraint.F,
	  topology_constraint_util.F, topology_input.F: Intermolecular
	  restraints - new regtests.. some more detailed IO for constraints
	  and restraints.

2007-01-13 12:43  tlaino

	* [r5721] restraint.F: bug fix for energy restraints (parallel
	  version)

2007-01-12 17:55  tlaino

	* [r5720] vibrational_analysis.F: IO bug fix in vibrational module

2007-01-12 17:03  tlaino

	* [r5719] colvar_methods.F, constraint.F, constraint_3x3.F,
	  constraint_4x6.F, constraint_clv.F, constraint_fxd.F,
	  constraint_util.F, cp_subsystem_types.F, force_env_methods.F,
	  init_extended_system_types.F, integrator.F, md_run.F,
	  molecule_types_new.F, restraint.F, topology_constraint_util.F:
	  INTERmolecular constraints working... three regtests showing how
	  to use them..
	  have fun..

2007-01-11 23:58  ikuo

	* [r5717] cg_optimizer.F: Fix print to ionode

2007-01-11 23:36  ikuo

	* [r5716] cg_optimizer.F: write only to ionode

2007-01-11 17:35  tlaino

	* [r5715] external_potential_types.F: avoiding an arithmetic
	  exception with few pseudo potential files..

2007-01-11 11:32  tlaino

	* [r5714] OBJECTDEFS, constraint.F, constraint_util.F,
	  force_env_methods.F, integrator.F: more splitting and
	  reorganization of constraints related stuff..

2007-01-10 15:53  tlaino

	* [r5713] OBJECTDEFS, constraint.F, constraint_3x3.F,
	  constraint_4x6.F, constraint_clv.F, constraint_fxd.F,
	  cp_subsystem_types.F, eip_environment.F, fist_environment.F,
	  force_env_methods.F, input_cp2k_motion.F, integrator.F,
	  kg_environment.F, mixed_environment.F, molecule_types_new.F,
	  qs_environment.F, topology.F, topology_constraint_util.F,
	  topology_input.F, topology_types.F: Reorganizing intramolecular
	  constraints. First setup of intermolecular constraints.
	  Next commit will provide full availability to intermolecular
	  constraints.
	  Resetting one regtest due to numerical (10^-12) (mostly due to
	  the algebraic reorganization
	  of the existing constraints modules)

2007-01-10 08:07  vondele

	* [r5712] four_center_integrals.F: init

2007-01-08 11:21  jgh

	* [r5711] lib/fftacml_lib.F, lib/fftmkl_lib.F, lib/fftsg_lib.F,
	  lib/fftw2_lib.F, lib/fftw3_lib.F: [Bug #9665] allow for FFTs
	  larger than 1024. Default FFT (FFTSG) still limited to 1024

2007-01-07 12:12  tlaino

	* [r5710] fist_intra_force.F: in case a degenerate torsion (three
	  atoms aligned) is defined skip the energy contribution
	  (singular).

2007-01-05 09:55  tlaino

	* [r5709] restraint.F: Bug fix for restraint fixed atoms

2007-01-04 21:46  tlaino

	* [r5708] input_cp2k_restarts.F: [Bug#9859] RESTART inconsistent
	  with keyword UNITS. FIXED.

2007-01-04 20:33  tlaino

	* [r5707] topology_constraint_util.F: bug fix restart restraint
	  position

2007-01-04 19:18  ikuo

	* [r5706] fist_intra_force.F, fist_nonbond_force.F: missing openmp
	  defines

2007-01-04 09:39  vondele

	* [r5705] atomic_kind_list_types.F, atomic_kind_types.F,
	  atoms_input.F, basis_set_types.F, bfgs_optimizer.F,
	  block_p_types.F, bsse.F, cell_types.F, cg_optimizer.F, cg_test.F,
	  coefficient_types.F, colvar_types.F, constraint.F,
	  constraint_3x3.F, constraint_4x6.F, constraint_clv.F,
	  cp2k_units.F, cp_array_i_utils.F, cp_array_logical_utils.F,
	  cp_array_r_utils.F, cp_blacs_env.F, cp_cfm_basic_linalg.F,
	  cp_cfm_diag.F, cp_cfm_types.F, cp_control_types.F, cp_ddapc.F,
	  cp_ddapc_types.F, cp_ddapc_util.F, cp_fm_basic_linalg.F,
	  cp_fm_cholesky.F, cp_fm_diag.F, cp_fm_pool_types.F,
	  cp_fm_struct.F, cp_fm_types.F, cp_fm_vect.F,
	  cp_lbfgs_optimizer_gopt.F, cp_linked_list_3d_r.F,
	  cp_linked_list_char.F, cp_linked_list_fm.F, cp_linked_list_int.F,
	  cp_linked_list_logical.F, cp_linked_list_pw.F,
	  cp_linked_list_real.F, cp_linked_list_rs.F, cp_linked_list_sm.F,
	  cp_linked_list_val.F, cp_linked_list_xc_deriv.F,
	  cp_matrix_utils.F, cp_output_handling.F, cp_para_env.F,
	  cp_parser.F, cp_rs_pool_types.F, cp_sm_fm_interactions.F,
	  cp_sm_pool_types.F, cp_sm_struct.F, cp_subsystem_methods.F,
	  cp_subsystem_types.F, cp_units.F, cpot_types.F, dg_rho0_types.F,
	  dg_types.F, dgs.F, distribution_1d_types.F,
	  distribution_2d_types.F, distribution_methods.F,
	  dynamical_coeff_types.F, eip_environment.F,
	  eip_environment_types.F, eip_main.F, environment.F, ep_methods.F,
	  ep_qs_methods.F, ep_qs_types.F, ep_types.F,
	  ewald_environment_types.F, ewald_pw_methods.F, ewald_pw_types.F,
	  ewald_spline_util.F, ewalds.F, external_potential_types.F,
	  f77_interface.F, farming_methods.F, fermi.F, fist_debug.F,
	  fist_environment.F, fist_environment_types.F, fist_force.F,
	  fist_force_numer.F, fist_intra_force.F, fist_main.F,
	  fist_neighbor_list_control.F, fist_neighbor_list_types.F,
	  fist_neighbor_lists.F, fist_nonbond_env_types.F,
	  fist_nonbond_force.F, force_env_methods.F, force_env_types.F,
	  force_field_types.F, force_fields.F, force_fields_input.F,
	  four_center_integrals.F, fp_methods.F, fp_types.F,
	  gaussian_gridlevels.F, geo_opt.F, global_types.F, gopt_f_types.F,
	  graphcon.F, harris_energy_types.F, harris_env_types.F,
	  harris_force.F, harris_force_types.F, harris_functional.F,
	  hartree_local_methods.F, hartree_local_types.F,
	  init_extended_system_types.F, init_extended_system_variables.F,
	  input_cp2k_colvar.F, input_cp2k_dft.F, input_cp2k_eip.F,
	  input_cp2k_mm.F, input_cp2k_qmmm.F, input_cp2k_restarts.F,
	  input_cp2k_subsys.F, input_enumeration_types.F, input_parsing.F,
	  input_val_types.F, integrator.F, kg_core.F, kg_density.F,
	  kg_diis_methods.F, kg_diis_types.F, kg_energy.F,
	  kg_environment.F, kg_environment_methods.F,
	  kg_environment_types.F, kg_force.F, kg_gpw_collocate_den.F,
	  kg_gpw_correction.F, kg_gpw_fm_mol_methods.F,
	  kg_gpw_fm_mol_types.F, kg_gpw_fm_mol_utils.F,
	  kg_gpw_pw_env_methods.F, kg_gpw_pw_env_types.F,
	  kg_gpw_wf_history.F, kg_intra.F, kg_kxc.F, kg_main.F,
	  kg_neighbor_lists.F, kg_pauli_potential.F, kg_ppl.F,
	  kg_rho_methods.F, kg_rho_types.F, kg_rspw_methods.F,
	  kg_rspw_types.F, kg_scf.F, kg_scf_post.F, kg_scf_types.F,
	  l_utils.F, level_shift.F, library_tests.F, machine_absoft.F,
	  machine_aix.F, machine_dec.F, machine_g95.F, machine_intel.F,
	  machine_irix.F, machine_nag.F, machine_pgi.F, machine_sun.F,
	  machine_sx.F, machine_t3e.F, machine_xt3.F, manybody_potential.F,
	  mc_control.F, mc_coordinates.F, mc_ensembles.F,
	  mc_environment_types.F, mc_ge_moves.F, mc_misc.F,
	  mc_move_control.F, mc_moves.F, mc_run.F, mc_types.F, md.F,
	  md_conserved_quantities.F, md_energies.F, md_environment_types.F,
	  md_run.F, message_passing.F, metadynamics.F,
	  metadynamics_types.F, mixed_energy_types.F, mixed_environment.F,
	  mixed_environment_types.F, mixed_main.F,
	  mm_collocate_potential.F, mol_force.F, mol_kind_new_list_types.F,
	  mol_new_list_types.F, molecular_states.F, molecule_kind_types.F,
	  mt_util.F, nddo_methods.F, neb_io.F, neb_methods.F,
	  neb_opt_utils.F, orbital_transformation_matrices.F,
	  pair_potential.F, pair_potential_types.F, parallel_rng_types.F,
	  particle_list_types.F, paw_proj_set_types.F, pint_methods.F,
	  pint_types.F, pme.F, preconditioner.F, pw_env_methods.F,
	  pw_env_types.F, pw_grids.F, pw_poisson_methods.F,
	  pw_poisson_types.F, pw_pool_types.F, pw_spline_utils.F,
	  pw_types.F, qmmm_electrostatic_methods.F, qmmm_elpot.F,
	  qmmm_gaussian_init.F, qmmm_gaussian_input.F, qmmm_init.F,
	  qmmm_links_methods.F, qmmm_methods.F, qmmm_per_elpot.F,
	  qmmm_pw_grid.F, qmmm_topology_util.F, qmmm_types.F,
	  qs_charges_types.F, qs_core_energies.F, qs_core_hamiltonian.F,
	  qs_debug.F, qs_diis.F, qs_diis_types.F,
	  qs_electric_field_gradient.F, qs_energy.F, qs_environment.F,
	  qs_environment_types.F, qs_force.F, qs_gapw_densities.F,
	  qs_initial_guess.F, qs_interactions.F, qs_kpp1_env_methods.F,
	  qs_kpp1_env_types.F, qs_ks_atom.F, qs_ks_methods.F,
	  qs_ks_qmmm_methods.F, qs_ks_qmmm_types.F, qs_ks_types.F,
	  qs_linres_methods.F, qs_linres_module.F,
	  qs_linres_nmr_atom_current.F, qs_linres_nmr_current.F,
	  qs_linres_nmr_op.F, qs_linres_nmr_shift.F, qs_linres_nmr_utils.F,
	  qs_linres_types.F, qs_loc_control.F, qs_loc_methods.F,
	  qs_loc_types.F, qs_loc_utils.F, qs_local_rho_types.F,
	  qs_localization.F, qs_localization_methods.F, qs_main.F,
	  qs_matrix_pools.F, qs_mo_methods.F, qs_mo_types.F, qs_moments.F,
	  qs_neighbor_lists.F, qs_numerical_pressure.F, qs_oce_methods.F,
	  qs_oce_types.F, qs_operators_ao.F, qs_ot_eigensolver.F,
	  qs_ot_minimizer.F, qs_ot_scf.F, qs_outer_scf.F, qs_overlap.F,
	  qs_p_env_methods.F, qs_p_env_types.F, qs_p_sparse_psi.F,
	  qs_prop_store_types.F, qs_rho0_ggrid.F, qs_rho0_methods.F,
	  qs_rho0_types.F, qs_rho_atom_methods.F, qs_rho_methods.F,
	  qs_rho_types.F, qs_scf.F, qs_scf_methods.F, qs_scf_types.F,
	  qs_semi_empirical_hamiltonian.F, qs_tddfpt_eigensolver.F,
	  qs_tddfpt_module.F, qs_tddfpt_utils.F, qs_vxc_atom.F,
	  qs_wf_history_methods.F, qs_wf_history_types.F,
	  real_space_test.F, realspace_grid_types.F, replica_methods.F,
	  replica_types.F, restraint.F, s_square_methods.F,
	  scf_control_types.F, semi_empirical_utils.F,
	  sparse_matrix_output.F, sparse_matrix_types.F, splines.F, spme.F,
	  termination.F, timings.F, topology.F,
	  topology_connectivity_util.F, topology_constraint_util.F,
	  topology_coordinate_util.F, topology_generate_util.F,
	  topology_gromos.F, topology_input.F, topology_pdb.F,
	  topology_psf.F, topology_types.F, topology_xyz.F,
	  velocity_verlet_control.F, virial_types.F, wiener_process.F,
	  x_hf.F, xas_control.F, xas_env_types.F, xas_methods.F,
	  xas_restart.F, xas_tp_scf.F, xc.F, xc_atom.F, xc_cs1.F,
	  xc_derivative_desc.F, xc_derivative_set_types.F,
	  xc_derivative_types.F, xc_derivatives.F, xc_exchange_gga.F,
	  xc_hcth.F, xc_ke_gga.F, xc_lyp.F, xc_optx.F, xc_pade.F, xc_pbe.F,
	  xc_perdew86.F, xc_perdew_wang.F, xc_perdew_zunger.F,
	  xc_pot_saop.F, xc_rho_cflags_types.F, xc_rho_set_types.F,
	  xc_tfw.F, xc_thomas_fermi.F, xc_tpss.F, xc_vwn.F, xc_xalpha.F,
	  xc_xbecke88.F: prettify

2007-01-03 20:17  vondele

	* [r5702] atomic_kind_types.F: MD with ghost atoms (?)

2007-01-03 20:08  vondele

	* [r5701] ai_angmom.F, ai_coulomb.F, ai_derivatives.F,
	  ai_kinetic.F, ai_moments.F, ai_nuclear.F, ai_overlap.F,
	  ai_overlap3.F, ai_overlap_new.F, ai_overlap_ppl.F, ai_verfc.F,
	  ao_types.F, atomic_charges.F, atomic_kind_list_types.F,
	  atomic_kind_types.F, atoms_input.F, basis_set_types.F,
	  bessel_lib.F, beta_gamma_psi.F, bfgs_optimizer.F,
	  block_p_types.F, bsse.F, cell_types.F, cg_optimizer.F, cg_test.F,
	  checkpoint_handler.F, coefficient_types.F, coefficients.F,
	  colvar_methods.F, colvar_types.F, constraint.F, constraint_3x3.F,
	  constraint_4x6.F, constraint_clv.F, convert_units.F, cp2k.F,
	  cp2k_runs.F, cp2k_units.F, cp_array_i_utils.F,
	  cp_array_logical_utils.F, cp_array_r_utils.F, cp_array_utils.F,
	  cp_blacs_calls.F, cp_blacs_env.F, cp_cfm_basic_linalg.F,
	  cp_cfm_diag.F, cp_cfm_types.F, cp_control_types.F,
	  cp_control_utils.F, cp_ddapc.F, cp_ddapc_forces.F,
	  cp_ddapc_methods.F, cp_ddapc_types.F, cp_ddapc_util.F,
	  cp_error_handling.F, cp_files.F, cp_fm_basic_linalg.F,
	  cp_fm_cholesky.F, cp_fm_diag.F, cp_fm_pool_types.F,
	  cp_fm_struct.F, cp_fm_types.F, cp_fm_vect.F,
	  cp_lbfgs_optimizer_gopt.F, cp_linked_list_3d_r.F,
	  cp_linked_list_char.F, cp_linked_list_fm.F, cp_linked_list_int.F,
	  cp_linked_list_logical.F, cp_linked_list_pw.F,
	  cp_linked_list_real.F, cp_linked_list_rs.F, cp_linked_list_sm.F,
	  cp_linked_list_val.F, cp_linked_list_xc_deriv.F,
	  cp_log_handling.F, cp_matrix_utils.F, cp_output_handling.F,
	  cp_para_env.F, cp_para_types.F, cp_parser.F, cp_rs_pool_types.F,
	  cp_sm_fm_interactions.F, cp_sm_pool_types.F, cp_sm_struct.F,
	  cp_subsystem_methods.F, cp_subsystem_types.F, cp_units.F,
	  cpot_types.F, cube_utils.F, dg_rho0_types.F, dg_types.F, dgs.F,
	  distribution_1d_types.F, distribution_2d_types.F,
	  distribution_methods.F, dynamical_coeff_types.F,
	  eigenvalueproblems.F, eip_environment.F, eip_environment_types.F,
	  eip_main.F, eip_silicon.F, environment.F, ep_methods.F,
	  ep_qs_methods.F, ep_qs_types.F, ep_types.F, erf_fn.F,
	  ewald_environment_types.F, ewald_pw_methods.F, ewald_pw_types.F,
	  ewald_spline_util.F, ewalds.F, extended_system_dynamics.F,
	  extended_system_types.F, external_potential_types.F,
	  f77_int_low.F, f77_interface.F, farming_methods.F,
	  farming_types.F, fermi.F, fft_tools.F, fist_debug.F,
	  fist_energy_types.F, fist_environment.F,
	  fist_environment_types.F, fist_force.F, fist_force_numer.F,
	  fist_intra_force.F, fist_main.F, fist_neighbor_list_control.F,
	  fist_neighbor_list_types.F, fist_neighbor_lists.F,
	  fist_nonbond_env_types.F, fist_nonbond_force.F,
	  force_env_methods.F, force_env_types.F, force_field_types.F,
	  force_fields.F, force_fields_input.F, force_fields_util.F,
	  four_center_integrals.F, fp_methods.F, fp_types.F, gamma.F,
	  gaussian_gridlevels.F, geo_opt.F, global_types.F, gopt_f_types.F,
	  graphcon.F, harris_energy_types.F, harris_env_types.F,
	  harris_force.F, harris_force_types.F, harris_functional.F,
	  hartree_local_2centers.F, hartree_local_3centers.F,
	  hartree_local_methods.F, hartree_local_types.F, header.F,
	  init_extended_system_types.F, init_extended_system_variables.F,
	  input_constants.F, input_cp2k.F, input_cp2k_check.F,
	  input_cp2k_colvar.F, input_cp2k_dft.F, input_cp2k_eip.F,
	  input_cp2k_mm.F, input_cp2k_motion.F, input_cp2k_qmmm.F,
	  input_cp2k_restarts.F, input_cp2k_subsys.F,
	  input_enumeration_types.F, input_keyword_types.F,
	  input_parsing.F, input_poisson.F, input_section_types.F,
	  input_val_types.F, integrator.F, kahan_sum.F, kg_core.F,
	  kg_density.F, kg_diis_methods.F, kg_diis_types.F, kg_energy.F,
	  kg_energy_types.F, kg_energy_utils.F, kg_environment.F,
	  kg_environment_methods.F, kg_environment_types.F, kg_force.F,
	  kg_force_types.F, kg_gpw_collocate_den.F, kg_gpw_correction.F,
	  kg_gpw_fm_mol_methods.F, kg_gpw_fm_mol_types.F,
	  kg_gpw_fm_mol_utils.F, kg_gpw_pw_env_methods.F,
	  kg_gpw_pw_env_types.F, kg_gpw_wf_history.F, kg_intra.F, kg_kxc.F,
	  kg_main.F, kg_neighbor_lists.F, kg_pauli_potential.F, kg_ppl.F,
	  kg_rho_methods.F, kg_rho_types.F, kg_rspw_methods.F,
	  kg_rspw_types.F, kg_scf.F, kg_scf_post.F, kg_scf_types.F,
	  kinds.F, l_utils.F, lapack.F, lebedev.F, level_shift.F,
	  libint_interface.F, library_tests.F, linear_systems.F, lowdin.F,
	  machine.F, machine_absoft.F, machine_aix.F, machine_dec.F,
	  machine_intel.F, machine_irix.F, machine_nag.F, machine_pgi.F,
	  machine_sun.F, machine_sx.F, machine_t3e.F, machine_xt3.F,
	  manybody_potential.F, mathconstants.F, mathlib.F, mc_control.F,
	  mc_coordinates.F, mc_ensembles.F, mc_environment_types.F,
	  mc_ge_moves.F, mc_misc.F, mc_move_control.F, mc_moves.F,
	  mc_run.F, mc_types.F, md.F, md_conserved_quantities.F,
	  md_energies.F, md_environment_types.F, md_run.F,
	  memory_utilities.F, message_passing.F, metadynamics.F,
	  metadynamics_types.F, mixed_energy_types.F, mixed_environment.F,
	  mixed_environment_types.F, mixed_main.F,
	  mm_collocate_potential.F, mm_mapping_library.F, mol_force.F,
	  mol_kind_new_list_types.F, mol_new_list_types.F,
	  molecular_states.F, molecule_kind_types.F, molecule_types_new.F,
	  mt_util.F, mulliken.F, nddo_methods.F, neb_io.F, neb_md_utils.F,
	  neb_methods.F, neb_opt_utils.F, neb_types.F, neb_utils.F,
	  nhc_mapping.F, orbital_pointers.F, orbital_symbols.F,
	  orbital_transformation_matrices.F, output_utilities.F,
	  pair_potential.F, pair_potential_types.F, parallel_include.F,
	  parallel_rng_types.F, particle_list_types.F, particle_types.F,
	  paw_proj_set_types.F, periodic_table.F, physcon.F,
	  pint_methods.F, pint_types.F, pme.F, preconditioner.F,
	  pw_env_methods.F, pw_env_types.F, pw_grid_types.F, pw_grids.F,
	  pw_poisson_methods.F, pw_poisson_types.F, pw_pool_types.F,
	  pw_spline_utils.F, pw_types.F, qmmm_electrostatic_methods.F,
	  qmmm_elpot.F, qmmm_ff_fist.F, qmmm_gaussian_data.F,
	  qmmm_gaussian_init.F, qmmm_gaussian_input.F,
	  qmmm_gaussian_types.F, qmmm_init.F, qmmm_links_methods.F,
	  qmmm_methods.F, qmmm_per_elpot.F, qmmm_pw_grid.F,
	  qmmm_topology_util.F, qmmm_types.F, qs_all_potential.F,
	  qs_charges_types.F, qs_collocate_density.F, qs_conductivity.F,
	  qs_core_energies.F, qs_core_hamiltonian.F, qs_debug.F, qs_diis.F,
	  qs_diis_types.F, qs_electric_field_gradient.F, qs_energy.F,
	  qs_energy_types.F, qs_environment.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_force.F, qs_force_types.F,
	  qs_gapw_densities.F, qs_grid_atom.F, qs_harmonics_atom.F,
	  qs_initial_guess.F, qs_integrate_potential.F, qs_interactions.F,
	  qs_kpp1_env_methods.F, qs_kpp1_env_types.F, qs_ks_atom.F,
	  qs_ks_methods.F, qs_ks_qmmm_methods.F, qs_ks_qmmm_types.F,
	  qs_ks_types.F, qs_linres_methods.F, qs_linres_module.F,
	  qs_linres_nmr_atom_current.F, qs_linres_nmr_current.F,
	  qs_linres_nmr_op.F, qs_linres_nmr_shift.F, qs_linres_nmr_utils.F,
	  qs_linres_types.F, qs_loc_control.F, qs_loc_methods.F,
	  qs_loc_types.F, qs_loc_utils.F, qs_local_rho_types.F,
	  qs_localization.F, qs_localization_methods.F, qs_main.F,
	  qs_matrix_pools.F, qs_mo_methods.F, qs_mo_types.F,
	  qs_modify_pab_block.F, qs_moments.F, qs_neighbor_list_types.F,
	  qs_neighbor_lists.F, qs_numerical_pressure.F, qs_oce_methods.F,
	  qs_oce_types.F, qs_operators_ao.F, qs_ot.F, qs_ot_eigensolver.F,
	  qs_ot_minimizer.F, qs_ot_scf.F, qs_outer_scf.F, qs_overlap.F,
	  qs_p_env_methods.F, qs_p_env_types.F, qs_p_sparse_psi.F,
	  qs_prop_store_types.F, qs_rho0_ggrid.F, qs_rho0_methods.F,
	  qs_rho0_types.F, qs_rho_atom_methods.F, qs_rho_atom_types.F,
	  qs_rho_methods.F, qs_rho_types.F, qs_scf.F, qs_scf_methods.F,
	  qs_scf_post.F, qs_scf_types.F, qs_semi_empirical_hamiltonian.F,
	  qs_tddfpt_eigensolver.F, qs_tddfpt_module.F, qs_tddfpt_types.F,
	  qs_tddfpt_utils.F, qs_util.F, qs_vxc_atom.F,
	  qs_wf_history_methods.F, qs_wf_history_types.F,
	  real_space_test.F, realspace_grid_types.F, replica_methods.F,
	  replica_types.F, restraint.F, rmsd.F, s_square_methods.F,
	  scf_control_types.F, semi_empirical_integrals.F,
	  semi_empirical_parameters.F, semi_empirical_types.F,
	  semi_empirical_utils.F, slater_koster.F, slater_koster_matr.F,
	  slater_koster_test.F, slater_koster_util.F, soft_basis_set.F,
	  sparse_matrix_output.F, sparse_matrix_types.F,
	  spherical_harmonics.F, splines.F, spme.F, sto_ng.F,
	  string_table.F, string_utilities.F, structure_factor_types.F,
	  structure_factors.F, termination.F, timings.F, topology.F,
	  topology_connectivity_util.F, topology_constraint_util.F,
	  topology_coordinate_util.F, topology_generate_util.F,
	  topology_gromos.F, topology_input.F, topology_pdb.F,
	  topology_psf.F, topology_types.F, topology_util.F,
	  topology_xyz.F, util.F, velocity_verlet_control.F,
	  vibrational_analysis.F, virial_methods.F, virial_types.F,
	  whittaker.F, wiener_process.F, x_hf.F, xas_control.F,
	  xas_env_types.F, xas_methods.F, xas_restart.F, xas_tp_scf.F,
	  xc.F, xc_atom.F, xc_cs1.F, xc_derivative_desc.F,
	  xc_derivative_set_types.F, xc_derivative_types.F,
	  xc_derivatives.F, xc_exchange_gga.F, xc_functionals_utilities.F,
	  xc_hcth.F, xc_ke_gga.F, xc_lyp.F, xc_optx.F, xc_pade.F, xc_pbe.F,
	  xc_perdew86.F, xc_perdew_wang.F, xc_perdew_zunger.F,
	  xc_pot_saop.F, xc_rho_cflags_types.F, xc_rho_set_types.F,
	  xc_tfw.F, xc_thomas_fermi.F, xc_tpss.F, xc_vwn.F, xc_xalpha.F,
	  xc_xbecke88.F, xray_diffraction.F: Happy New Year !

2006-12-27 23:44  tlaino

	* [r5700] input_cp2k_restarts.F: fastest NEB dump restart

2006-12-25 17:40  tlaino

	* [r5699] input_cp2k_restarts.F: more timings..

2006-12-20 23:28  tlaino

	* [r5698] fist_force.F, fist_intra_force.F: bug fix for
	  intramolecular forcefield bond/bends/ub/etc.. bug pointed by Toon
	  Verstraelen.
	  Added one more regtest.

2006-12-20 15:56  tlaino

	* [r5697] topology_pdb.F: fixing a problem with molnames in PDB
	  where the molname field is empty.

2006-12-20 14:32  tlaino

	* [r5696] force_field_types.F, force_fields_input.F,
	  force_fields_util.F, input_cp2k_mm.F: Bug fix when using/reading
	  UB (thanks to Toon Verstraelen). The provided patched by Toon
	  has been applied with few changes. Added also the possibility to
	  use different
	  potential KIND for UB. Added two more regtests.

2006-12-20 13:08  tlaino

	* [r5695] force_env_methods.F, force_fields_input.F,
	  force_fields_util.F, pair_potential.F: Bugfix for nonbonded14
	  when using GENPOT. The bug was pointed out by Toon Verstraelen.
	  added a new regtest.

2006-12-19 23:56  tlaino

	* [r5694] topology_input.F: fixing recursive IO for nag compiler

2006-12-19 16:18  tlaino

	* [r5693] colvar_methods.F, force_fields_util.F, topology_input.F:
	  printing information for restraints. cosmetics on dumped info..

2006-12-19 09:51  tlaino

	* [r5692] force_env_methods.F, md_run.F: just cosmetics and a small
	  bug fix

2006-12-18 16:58  tlaino

	* [r5691] colvar_methods.F, constraint.F, constraint_3x3.F,
	  constraint_4x6.F, constraint_clv.F, restraint.F: bug fix when
	  using colvar,g3x3,g4x6 constraints together with fixed_atoms
	  constraints.
	  Fixed and added also 3 more regtests.

2006-12-17 17:01  tlaino

	* [r5687] input_cp2k.F, input_cp2k_check.F, input_cp2k_motion.F,
	  md.F, topology_constraint_util.F, topology_input.F: [Bug #9719]
	  restarting a classical md with restraints. Bug fixed and fixed
	  concurrently
	  also another bug for fixed atoms constraints. The bug was
	  implicit also for colvar restraints. Fixed that one too. Added
	  few more regtests. Resetting one.

2006-12-17 11:10  vondele

	* [r5686] sparse_matrix_types.F: added timing

2006-12-17 09:44  vondele

	* [r5685] cp2k.F: test

2006-12-16 19:05  vondele

	* [r5683] OBJECTDEFS, neb_io.F, neb_methods.F: change case to avoid
	  recompiles

2006-12-16 16:50  tlaino

	* [r5682] input_cp2k_motion.F, neb_methods.F: splitting teh print
	  of the initial coordinates for replicas in neb with another
	  logical keyword.. useful for very large systems (default is not
	  print information
	  about coordinates of starting replica)

2006-12-16 15:16  tlaino

	* [r5681] neb_methods.F: allowing the external control on neb

2006-12-16 12:21  tlaino

	* [r5680] force_env_methods.F: Changing the format of few fields in
	  the NEB IO.

2006-12-16 11:33  tlaino

	* [r5679] neb_methods.F: just few print statements

2006-12-15 16:40  vondele

	* [r5678] qs_vxc_atom.F: bug fix

2006-12-15 15:00  vondele

	* [r5677] libint_interface.F: remove binding label

2006-12-15 14:37  vondele

	* [r5673] OBJECTDEFS, four_center_integrals.F, input_cp2k_dft.F,
	  libint_interface.F, qs_energy_types.F, qs_environment.F,
	  qs_environment_types.F, qs_ks_methods.F, qs_vxc_atom.F, x_hf.F:
	  Manuel Guidon: added Hartree-Fock exchange (initial version),
	  requires libint

2006-12-13 13:57  vondele

	* [r5671] OBJECTDEFS, block_p_types.F, kg_pauli_potential.F,
	  qs_core_hamiltonian.F, qs_loc_utils.F, qs_moments.F,
	  qs_neighbor_list_types.F, qs_oce_methods.F, qs_operators_ao.F,
	  qs_overlap.F: fix needed to build on NEC
	  (Francois-Xavier.Coudert@lcp.u-psud)

2006-12-13 00:58  tlaino

	* [r5667] atomic_kind_types.F, input_cp2k_subsys.F, qs_scf_post.F:
	  [Bug #9704] Ghost atom and localization doesn't mix well. Fixed.
	  You can avoid to specify the POTENTIAL for ghost atom but in case
	  it is a GPW calculation you've to force
	  the GPW_TYPE in the KIND section. Bug fix in the documentation.

2006-12-12 22:00  vondele

	* [r5666] cp2k_runs.F: bug fix

2006-12-12 09:38  tlaino

	* [r5665] neb_methods.F: bug fix

2006-12-12 01:02  tlaino

	* [r5664] force_env_methods.F, input_cp2k_motion.F,
	  input_cp2k_restarts.F, md.F, md_run.F: introduced the possibility
	  to have constraints applied at the zero step of an MD.
	  this will avoid the jump in the energy between the zero and the
	  first step. default is
	  to apply constraints only at the 1st md step.

2006-12-11 14:22  tlaino

	* [r5663] topology_constraint_util.F, topology_psf.F: [Bug #9682]
	  constraint during a QMMM not defined on QM molecules. Fixed.
	  provided a new regtest.

2006-12-11 12:24  krack

	* [r5662] cp_fm_types.F, qs_initial_guess.F: copy alpha to beta MOs
	  for ROKS/OT/atomic

2006-12-10 20:05  tlaino

	* [r5661] cp_ddapc.F, qs_ks_methods.F: fixing a bug in derivatives
	  using sic with decoupling and recoupling.. only derivatives
	  affected..

2006-12-10 18:33  tlaino

	* [r5660] neb_methods.F, replica_types.F: fixing proliferation of
	  localLog in parallel..

2006-12-10 14:28  tlaino

	* [r5659] input_cp2k_motion.F, neb_methods.F, neb_opt_utils.F:
	  speeding up one regtest and modifying the optimizer in order to
	  perform the LS, if a new collection of DIIS
	  point is requested.

2006-12-09 21:20  marcella

	* [r5658] kg_environment.F, kg_gpw_fm_mol_utils.F: bug fix

2006-12-09 20:37  tlaino

	* [r5657] input_cp2k_motion.F, neb_methods.F, neb_opt_utils.F:
	  Improving the geometry optimizer for NEB. resetting few regtests.

2006-12-09 10:10  tlaino

	* [r5655] input_cp2k_motion.F, neb_methods.F: Handling better "bad"
	  starting geometry in NEB

2006-12-09 07:05  tlaino

	* [r5654] OBJECTDEFS, cp2k_runs.F, cp_control_utils.F,
	  input_constants.F, input_cp2k.F, input_cp2k_check.F,
	  input_cp2k_motion.F, input_cp2k_restarts.F, neb_md_utils.F,
	  neb_methods.F, neb_opt_utils.F, neb_types.F, neb_utils.F,
	  particle_types.F, rmsd.F, topology_util.F,
	  vibrational_analysis.F: first release of different
	  implementations of NEB available. Added regtests.
	  Correcting few other places where error was still optional.
	  prettifying all submitted files.

2006-12-08 23:27  krack

	* [r5652] qs_initial_guess.F: enable atomic guess for ROKS/OT

2006-12-08 19:41  marcella

	* [r5651] input_cp2k_dft.F, kg_scf_post.F, qs_moments.F: modified
	  print level for kg_gpw moments

2006-12-08 14:25  tlaino

	* [r5649] force_fields_util.F: bug fix in format and for undefined
	  charges (not always triggered)

2006-12-08 12:29  tlaino

	* [r5648] cp_ddapc_methods.F: [Bug #9656]. Bug fixed for DDAP
	  charges. Introduced on revision 1.15. Fixed.
	  resetted 11 regtests.

2006-12-08 10:01  vondele

	* [r5647] qs_ks_methods.F: fix one bug in the ionic forces with sic
	  & ddapc

2006-12-07 19:16  mcgrath

	* [r5646] mc_ge_moves.F: Bug fix for swap moves with multiple
	  molecule types

2006-12-07 16:28  vondele

	* [r5645] cp_ddapc.F, qs_ks_methods.F: fix a bug is ddapc spin rest

2006-12-07 14:09  vondele

	* [r5644] cp2k_runs.F: even more

2006-12-07 14:08  vondele

	* [r5643] cp2k_runs.F: clarify manual

2006-12-06 15:00  hforbert

	* [r5642] pint_types.F: Changed ALL functions with side effects to
	  subroutines in pint_types.F,
	  though FUNCTIONs with side-effects are not unusual for cp2k (see
	  for example
	  the recursive I/O complaint in the previous commit for this
	  file.)
	  Maybe we should use the keyword PURE with pure functions more
	  often...
	  [Remark: POINTER arguments never seem to be able to have INTENT
	  anything
	  in Fortran 90/95, and in the functions in question they would
	  have been
	  intent(inout)]

2006-12-06 12:46  krack

	* [r5639] cp_control_types.F: work-around for NAG compiler to avoid
	  crash of the TDDFT regtests

2006-12-06 10:24  vondele

	* [r5635] cp2k_runs.F: switch to yahoo search. Yahoo seems to index
	  our input pages, whereas google does not

2006-12-06 09:59  tlaino

	* [r5634] md_energies.F: [Bug #9639]: DCD output conflicts with
	  npt. Fixed.

2006-12-06 09:20  tlaino

	* [r5632] input_cp2k_mm.F: documentation bug fix (thanks to Toon
	  V.)
	  added a cleaning script to the Pimd regtest directory

2006-12-06 09:10  krack

	* [r5631] pint_methods.F, pint_types.F: fixes w.r.t. the complains
	  of the NAG compiler:
	  There were several issues in pint_types to worry about:
	  
	  1) misusage of FUNCTION in Fortran 90/95:
	  Changing the components of an INTENT(IN)-POINTER to a FUNCTION is
	  possible/permissible, but it is also a very bad programming
	  style,
	  since it might cause most-likely side-effects which are difficult
	  to trace.
	  
	  2) recursive I/O due to a FUNCTION call in the parameter list of
	  a
	  WRITE statement
	  
	  3) missing initializations: pint_env%v_tol and pint_env%randomG

2006-12-05 18:39  hforbert

	* [r5630] pint_types.F: Fix memory leaks

2006-12-05 17:54  tlaino

	* [r5629] pair_potential.F: bug fix in comparing strings

2006-12-05 17:20  hforbert

	* [r5628] pint_methods.F: g95 is a lot pickier than my compiler i
	  see....
	  Let's see if this fix works (and I'll try to install g95 here so
	  i
	  can test locally with it)

2006-12-05 15:14  hforbert

	* [r5627] pint_types.F: Bug fix (?) for output in parallel
	  Added simple regtest for path integrals
	  (might not work with more than 4 cpus atm)
	  [again these changes were tested with an intel compiler, I hope
	  I just get unlucky last time with the g95 not liking it...]

2006-12-05 14:49  tlaino

	* [r5626] pair_potential.F: bug fix (thanks to Toon Verstraelen).

2006-12-05 14:28  tlaino

	* [r5625] pint_types.F: by-passing a bug in PGI compiler. A wish
	  for christmas:"a bugfree compiler to
	  use on the CRAY". Thanks.

2006-12-05 09:47  vondele

	* [r5624] lib/fft_lib.F: fix intent (Vittorio)

2006-12-05 09:37  vondele

	* [r5623] md_energies.F: init

2006-12-04 21:58  mcgrath

	* [r5622] mc_ge_moves.F: Parallel bug...thanks Chris

2006-12-04 18:54  vondele

	* [r5621] cp2k.F: test

2006-12-04 16:01  vondele

	* [r5620] pint_types.F: fix build

2006-12-04 15:35  hforbert

	* [r5619] input_constants.F, input_cp2k_motion.F, pint_methods.F,
	  pint_types.F, replica_methods.F: First round of Pathintegral MD
	  changes. (mostly got Fawzi's stuff working,
	  added normal modes and virial kinetic energy estimator. at the
	  moment still
	  lightly tested and I planned to arrange things later but they
	  have now
	  (minimal?) functionality. I will check in a regtest soon.

2006-12-01 11:58  vondele

	* [r5618] md_energies.F, md_environment_types.F: bug fix

2006-12-01 10:47  tlaino

	* [r5617] md_energies.F: bug fix for DCD format when restarting MD

2006-12-01 08:11  tlaino

	* [r5616] fist_nonbond_force.F, kg_gpw_collocate_den.F,
	  qs_collocate_density.F, qs_core_hamiltonian.F,
	  qs_integrate_potential.F, qs_rho0_ggrid.F, xc.F: bug fix (openMP)
	  [thanks to Francois-Xavier Coudert]: Fix OpenMP build; this patch
	  adds back the necessary OpenMP directives to make it build again

2006-11-30 19:54  tlaino

	* [r5615] md_energies.F, particle_types.F, pint_types.F: supporting
	  cell info in the DCD format (thanks Axel for the proper format!)

2006-11-30 16:45  tlaino

	* [r5614] topology_generate_util.F: fixing a print statement

2006-11-29 23:55  tlaino

	* [r5611] topology.F, topology_psf.F: bug fixes and added more
	  checks..

2006-11-29 21:39  mcgrath

	* [r5609] mc_control.F, mc_run.F: Some changes for starting a
	  simulation with no molecules in one of the boxes

2006-11-29 17:24  tlaino

	* [r5608] pw_grids.F, qmmm_electrostatic_methods.F, qmmm_methods.F,
	  qmmm_pw_grid.F: improving further the parallelization scheme of
	  qm/mm runs.. resetted few regtests
	  for numerics.. added a regtest to keep under control the old
	  parallelization scheme

2006-11-29 10:39  tkuehne

	* [r5607] qs_initial_guess.F, qs_wf_history_methods.F: Bug fix +
	  minor change

2006-11-29 10:10  tlaino

	* [r5606] mm_collocate_potential.F, qmmm_electrostatic_methods.F,
	  qmmm_methods.F: just cosmetics and few more timings

2006-11-28 17:31  tlaino

	* [r5604] input_constants.F, input_cp2k_qmmm.F,
	  qmmm_electrostatic_methods.F, qmmm_init.F, qmmm_methods.F,
	  qmmm_types.F: New parallelization scheme for QM/MM.. switched
	  default to the new scheme and
	  resetting few regtests for numerical errors..

2006-11-28 13:04  tlaino

	* [r5603] input_cp2k_restarts.F: bug fix

2006-11-27 00:51  vondele

	* [r5602] atoms_input.F, input_parsing.F, input_section_types.F,
	  md.F: remove quadratic input reading stuff, most useful for
	  millions of atoms. Can the MacBook have a bit more memory please?
	  Also, battery life is short while regtesting ;-)

2006-11-24 19:54  vondele

	* [r5601] OBJECTDEFS, input_types.F: cleanup: remove unused module

2006-11-24 15:44  tkuehne

	* [r5600] qs_wf_history_methods.F: Move code into a subroutine

2006-11-24 14:58  mcgrath

	* [r5599] mc_ensembles.F: Makes sense to write the step number with
	  the coordinates

2006-11-24 05:37  tlaino

	* [r5597] qmmm_methods.F: fixing memory leaks

2006-11-24 01:10  tlaino

	* [r5596] qmmm_electrostatic_methods.F, qmmm_methods.F: qm/mm with
	  semiempirical.. a the moment working only the mechanical
	  coupling..
	  added two more regtests for qm/mm semiempirical..

2006-11-23 15:30  tlaino

	* [r5595] topology_constraint_util.F: bug fix undefined variable..
	  bug fix for qmmm_env (optional) not checked if present:
	  mm_subsys present in the constraint section in a FIST run.. now
	  simply ignores this keyword

2006-11-23 12:42  tkuehne

	* [r5593] qs_initial_guess.F, qs_scf.F: More robust history restart

2006-11-22 21:00  mcgrath

	* [r5592] mc_types.F: More error messages.

2006-11-22 14:33  jgh

	* [r5591] periodic_table.F, pw_types.F: Add gyromagnetic info to
	  periodic table
	  Routine to calculate 1/G^2 * d^2F(G)/dG^2

2006-11-22 14:32  jgh

	* [r5590] qs_rho_atom_methods.F: Check for atan2(0,0) (Reinout
	  Declerck)

2006-11-22 12:48  krack

	* [r5587] input_keyword_types.F, input_section_types.F: substitute
	  special tokens also in the section description

2006-11-22 00:29  ikuo

	* [r5585] topology_psf.F: fix mol_set nonfo error

2006-11-21 21:38  mcgrath

	* [r5583] input_cp2k_motion.F, mc_control.F, mc_ensembles.F,
	  mc_run.F, mc_types.F: A few minor changes, and some more helpful
	  error messages

2006-11-21 13:25  tlaino

	* [r5581] mm_collocate_potential.F: being just slightly more
	  clever..

2006-11-20 12:19  tkuehne

	* [r5577] qs_environment.F: Reinserting lost natom

2006-11-20 11:18  tlaino

	* [r5576] atomic_kind_types.F: undefined variable (Vittorio) and
	  related bug fix.. regtest ok..

2006-11-20 08:12  vondele

	* [r5575] cp_units.F, fist_main.F, input_parsing.F, nhc_mapping.F,
	  qmmm_init.F: bug fixing 4 undefined variables (thanks Vittorio)

2006-11-18 02:10  tlaino

	* [r5573] OBJECTDEFS, cp_ddapc.F, cp_ddapc_forces.F,
	  cp_ddapc_methods.F, cp_ddapc_types.F, cp_ddapc_util.F,
	  cp_output_handling.F, force_env_methods.F, input_constants.F,
	  input_cp2k.F, input_cp2k_dft.F, input_poisson.F,
	  kg_environment.F, qs_environment_methods.F, qs_ks_methods.F,
	  qs_scf_post.F: major rewriting of the DDAPC module. now it is
	  possible to use at the same
	  time different methods based on ddapc. introduced also the
	  possibility to choose
	  the spin density fitting instead of the full density. Few
	  regtests were resetted due to
	  numerics. One new regtest on the spin density...

2006-11-17 17:01  tlaino

	* [r5572] cp_files.F, cp_output_handling.F, qs_scf.F: So... since
	  we choose to go for the machine dependent (NC) "highly OS
	  indipendent" move file routine
	  why not DELETE the old move_file? With a combination of grep and
	  vi
	  takes only 3 minutes.. or.. and I have no problem to admit my
	  limitations...
	  is there some logic behind the need to have around doubled
	  routines with the same
	  functionality?
	  If YES I really want to hear this logic..

2006-11-17 13:53  marcella

	* [r5570] kg_energy.F, kg_environment.F, kg_environment_types.F,
	  kg_gpw_correction.F, kg_gpw_fm_mol_methods.F,
	  kg_gpw_fm_mol_types.F, kg_gpw_pw_env_methods.F,
	  kg_gpw_pw_env_types.F, kg_gpw_wf_history.F, kg_scf.F,
	  pw_env_types.F, qs_environment_types.F: this should make kg_gpw
	  more stable in parallel

2006-11-17 13:45  tkuehne

	* [r5569] input_cp2k_dft.F, machine.F, machine_absoft.F,
	  machine_aix.F, machine_dec.F, machine_g95.F, machine_intel.F,
	  machine_irix.F, machine_nag.F, machine_pgi.F, machine_sun.F,
	  machine_sx.F, machine_t3e.F, machine_xt3.F, qs_initial_guess.F,
	  qs_mo_types.F, qs_scf.F, qs_wf_history_methods.F,
	  scf_control_types.F: NC

2006-11-16 23:28  mcgrath

	* [r5568] mc_ensembles.F: Left a debugging flag in

2006-11-16 20:09  ikuo

	* [r5567] force_field_types.F, force_fields_input.F,
	  force_fields_util.F, mol_force.F, topology_gromos.F: Update for
	  GROMOS. Now use off diagnol parameters for nonbond. [M.Baer]

2006-11-16 17:59  vondele

	* [r5566] cp2k.F: test

2006-11-16 17:36  mcgrath

	* [r5565] mc_control.F: A bug for restarting GEMC with an empty box

2006-11-16 15:25  vondele

	* [r5564] cg_optimizer.F, gopt_f_types.F, input_cp2k_motion.F: new
	  CG defaults (reset a number of regtests)

2006-11-16 14:10  vondele

	* [r5563] md.F: fix format (Vittorio)

2006-11-16 11:13  vondele

	* [r5561] input_cp2k_dft.F: clarify

2006-11-15 20:43  mcgrath

	* [r5560] mc_ensembles.F: Print out some info consitently

2006-11-15 15:48  vondele

	* [r5559] bfgs_optimizer.F: spaces

2006-11-14 21:46  tlaino

	* [r5557] cp_ddapc.F, qs_ks_methods.F, qs_wf_history_methods.F: bug
	  fix for SIC when using DDAPC for decoupling.. changing the
	  definition of ch_dens in DDAPC and
	  resetting 10 regtests due to numerics (10^-9 - 10^-14)...

2006-11-14 17:56  marcella

	* [r5555] kg_gpw_pw_env_methods.F: bug fix in the multiple grids
	  option with kg_gpw

2006-11-14 16:38  vondele

	* [r5553] input_constants.F, input_cp2k_motion.F,
	  topology_constraint_util.F, topology_input.F, topology_types.F:
	  enhanced flexibility for fixed_atoms mm_subsys/qm_subsys (teo)

2006-11-14 14:56  marcella

	* [r5552] force_env_methods.F, force_env_types.F,
	  kg_environment_methods.F, kg_environment_types.F, kg_force.F,
	  kg_gpw_collocate_den.F, kg_gpw_pw_env_methods.F, kg_main.F,
	  qs_integrate_potential.F: bug fix in the multiple grids option
	  with kg_gpw

2006-11-14 14:25  vondele

	* [r5551] qmmm_init.F, topology_psf.F: print imomm atom coordinates
	  if first printout, tighter check on PSF format (Teo)

2006-11-14 12:46  vondele

	* [r5550] bfgs_optimizer.F: clarify output

2006-11-13 17:51  vondele

	* [r5549] input_keyword_types.F: Attempt to clarify the units

2006-11-13 17:45  vondele

	* [r5548] input_cp2k_dft.F, input_cp2k_subsys.F: improve docs

2006-11-11 00:13  ikuo

	* [r5547] md.F: Unit conversion for simpar%p_ext

2006-11-10 11:22  marcella

	* [r5544] kg_environment.F: should fix the new leaks

2006-11-10 07:28  marcella

	* [r5542] input_cp2k_dft.F, kg_environment.F,
	  kg_environment_methods.F, kg_environment_types.F,
	  kg_gpw_fm_mol_methods.F, kg_gpw_fm_mol_types.F,
	  kg_gpw_fm_mol_utils.F, kg_scf.F, molecule_kind_types.F,
	  qs_environment_methods.F, qs_scf_types.F: bug fix and possibility
	  to have charged molecules in kg_gpw

2006-11-09 18:27  tlaino

	* [r5541] tbmd_environment_types.F: moving last tbmd file to the
	  attic..

2006-11-09 13:13  tkuehne

	* [r5538] OBJECTDEFS, cp2k_runs.F, environment.F, f77_interface.F,
	  force_env_methods.F, force_env_types.F, harris_metropolis_mc.F,
	  input_constants.F, input_cp2k.F, input_cp2k_tbmd.F,
	  tbmd_energy.F, tbmd_energy_types.F, tbmd_environment.F,
	  tbmd_environment_methods.F, tbmd_force.F, tbmd_force_types.F,
	  tbmd_hamiltonian.F, tbmd_main.F, tbmd_model_types.F,
	  tbmd_neighbor_list_env_types.F, tbmd_neighbor_list_types.F,
	  tbmd_neighbor_lists.F: OBJECTDEFS cp2k_runs.F environment.F
	  f77_interface.F
	  force_env_methods.F force_env_types.F input_constants.F
	  input_cp2k.F : Remove TBMD
	  
	  harris_metropolis_mc.F input_cp2k_tbmd.F tbmd_energy.F
	  tbmd_energy_types.F tbmd_environment.F
	  tbmd_environment_methods.F tbmd_force.F tbmd_force_types.F
	  tbmd_hamiltonian.F tbmd_main.F tbmd_model_types.F
	  tbmd_neighbor_list_env_types.F tbmd_neighbor_list_types.F
	  tbmd_neighbor_lists.F : Move to Attic

2006-11-08 16:26  tkuehne

	* [r5536] OBJECTDEFS, cp2k_runs.F, cp_control_utils.F,
	  input_constants.F, input_cp2k_check.F, input_cp2k_dft.F,
	  input_cp2k_motion.F, input_cp2k_restarts.F, md.F,
	  qs_wf_history_methods.F, scf_control_types.F: OBJECTDEFS
	  cp2k_runs.F cp_control_utils.F input_constants.F
	  input_cp2k_check.F input_cp2k_dft.F input_cp2k_motion.F
	  input_cp2k_restarts.F md.F scf_control_types.F: Remove HMC
	  qs_wf_history_methods.F: ASPC start-up with outer-loop

2006-11-08 12:25  tlaino

	* [r5535] input_cp2k_colvar.F: deleting unimplemented keywords

2006-11-08 11:26  tlaino

	* [r5534] cp_control_utils.F, input_constants.F,
	  input_cp2k_check.F, input_cp2k_dft.F, qs_ks_methods.F: adding a
	  shortcut NONE to the XC_FUNCTIONAL.. added a regtest.. xc section
	  and xc_functional section now must be always provided (not for
	  semiempirical run).

2006-11-07 22:28  mcgrath

	* [r5533] mc_ge_moves.F, mc_types.F: bug and an extra write
	  statement

2006-11-07 19:42  mcgrath

	* [r5532] mc_ge_moves.F, mc_misc.F, mc_run.F, mc_types.F: Caught a
	  bug...input doesn't like empty force_envs, but sometimes we get
	  them in MC, so I have to work around it

2006-11-07 19:03  tlaino

	* [r5530] input_cp2k_motion.F, topology_constraint_util.F,
	  topology_input.F, topology_types.F: Adding the possibility to
	  specify molecule name in the constraint section
	  instead of molecule index. Added the same possibility also to the
	  HBONDS section.
	  All constraints are now equivalent (from a keyword point of
	  view)..
	  Added 4 new regtests..

2006-11-06 23:07  mcgrath

	* [r5529] input_constants.F: Whoops..forgot a file

2006-11-06 22:54  mcgrath

	* [r5528] input_cp2k_motion.F, mc_ensembles.F, mc_misc.F, mc_run.F,
	  mc_types.F: Some more error checking and changes to allow
	  GEMC_NpT

2006-11-06 18:00  mcgrath

	* [r5525] input_cp2k_motion.F: Forgot the file with the keywords.

2006-11-06 14:49  tlaino

	* [r5524] cp_control_utils.F, qs_ks_methods.F: Enabling the
	  possibility don't have a XC section (if not defined the section,
	  no XC functional
	  used)... ;-)

2006-11-05 21:10  mcgrath

	* [r5523] mc_control.F, mc_coordinates.F, mc_ensembles.F,
	  mc_ge_moves.F, mc_misc.F, mc_move_control.F, mc_moves.F,
	  mc_run.F, mc_types.F: Major MC changes...should now be able to do
	  multiple molecule types...still testing for a few more weeks

2006-11-05 16:28  mcgrath

	* [r5521] mc_misc.F: Bug fix...temporary, since this week I hope to
	  commit a major change that will obviate the need for this
	  routine.

2006-11-03 10:09  vondele

	* [r5518] cp2k_runs.F, force_env_methods.F, input_cp2k.F: allow for
	  printing the forces for all methods in a consistent way

2006-11-02 17:33  ikuo

	* [r5517] velocity_verlet_control.F: Add missing case npt_i for QS

2006-11-02 14:11  vondele

	* [r5516] input_cp2k_motion.F: move to low print level

2006-11-02 14:05  vondele

	* [r5515] md_energies.F: bug fix

2006-11-02 10:20  fschiff

	* [r5514] input_cp2k_motion.F, md_energies.F: added a printkey
	  MIXED_ENERGIES to print the potential energies of the two
	  SUB_FORCE_EVALS

2006-11-02 09:41  vondele

	* [r5509] input_cp2k_dft.F: move detailed energy to the high print
	  level

2006-11-01 14:27  fschiff

	* [r5508] OBJECTDEFS, cp2k_runs.F, f77_interface.F,
	  force_env_methods.F, force_env_types.F, input_constants.F,
	  input_cp2k.F, input_cp2k_check.F, input_cp2k_motion.F,
	  mixed_energy_types.F, mixed_environment.F,
	  mixed_environment_types.F, mixed_main.F: Added a new METHOD to
	  calculate MD simulations with a linear combination of two
	  FORCE_EVAL

2006-10-31 08:12  tlaino

	* [r5507] machine.F, machine_absoft.F, machine_aix.F,
	  machine_dec.F, machine_g95.F, machine_intel.F, machine_irix.F,
	  machine_nag.F, machine_pgi.F, machine_sun.F, machine_sx.F,
	  machine_t3e.F, machine_xt3.F, qs_scf.F: my 2c to contain the
	  entropy of the universe

2006-10-30 16:29  tkuehne

	* [r5505] machine.F, machine_absoft.F, machine_aix.F,
	  machine_dec.F, machine_g95.F, machine_intel.F, machine_irix.F,
	  machine_nag.F, machine_pgi.F, machine_sun.F, machine_sx.F,
	  machine_t3e.F, machine_xt3.F, qs_scf.F: Write the wavefunction
	  history into files

2006-10-30 09:12  vondele

	* [r5504] input_cp2k_dft.F, input_keyword_types.F,
	  preconditioner.F: improved full_single_inverse preconditioner
	  (doesn't need diagonalisation, but is fairly efficient)

2006-10-27 23:09  tlaino

	* [r5503] force_fields_input.F, pair_potential.F: bug fix + an
	  additional regtest (testing the bug fix)

2006-10-27 18:05  tlaino

	* [r5502] OBJECTDEFS, force_fields_input.F, fparser.F,
	  input_cp2k_mm.F, input_cp2k_qmmm.F, pair_potential.F,
	  pair_potential_types.F, qmmm_init.F: Introducing a general
	  potential functional form for nonbonded. ANY kind of
	  potential can now be used inside cp2k providing the analytical
	  expression
	  in the input file. 2 more regtests added that give exactly the
	  same result
	  as two other present regtest. Enjoy!

2006-10-27 07:58  vondele

	* [r5501] machine_g95.F: do not re-add m_walltime, it is not needed
	  anymore

2006-10-27 07:51  vondele

	* [r5500] machine_g95.F: update: REQUIRES UPDATED ARCH FILES...
	  (forpar madness bit). Now uses a very quick and accurate way to
	  measure the total memory allocated by CP2K (accessing a g95
	  internal variable using the ISO_C_BINDING stuff). Most
	  importantly, this allows for using GLOBAL%TRACE without slowing
	  down program execution. The module variable total_memory can also
	  be read at any point to know exactly how many bytes are allocated
	  at a given point.

2006-10-26 14:04  krack

	* [r5498] input_section_types.F: fix for IBM 10.x compiler (thanks
	  to Thomas Kuehne). Please, avoid such
	  awkward write statements in the future (if clause corrected).

2006-10-26 13:53  krack

	* [r5497] input_section_types.F: fix for IBM 10.x compiler (thanks
	  to Thomas Kuehne). Please, avoid such
	  awkward write statements in the future.

2006-10-26 13:23  krack

	* [r5496] force_fields_util.F: fix: missing initialization of
	  mass_sum (requested by NAG compiler, 158 regtests failed last
	  night)

2006-10-26 05:12  vondele

	* [r5495] cp_control_utils.F: workaround a NAG 5.1 optimizer bug
	  (Vittorio using prism theory).

2006-10-26 05:11  vondele

	* [r5494] input_poisson.F: input enhancement

2006-10-25 23:35  ikuo

	* [r5493] force_fields_util.F, molecule_kind_types.F: set mass and
	  charge for molecule_kind

2006-10-25 17:22  mcgrath

	* [r5489] mc_misc.F: And a change in the source to make MOL_SET
	  work for MC

2006-10-25 12:46  marcella

	* [r5486] input_cp2k_mm.F, pair_potential.F: bug fix on the
	  potential form

2006-10-25 06:00  ikuo

	* [r5485] topology_psf.F: fix mol_set

2006-10-24 20:55  tlaino

	* [r5484] fist_force_numer.F, fist_intra_force.F,
	  force_field_types.F, force_fields_input.F, input_cp2k_mm.F,
	  mol_force.F, pair_potential.F: some cleaning around the potential
	  energy functions in FIST.. specifying the analytical
	  form in the autogenerated reference input manual (PLEASE Always
	  keep it up2date!)..

2006-10-24 17:41  tlaino

	* [r5483] atoms_input.F, force_fields_input.F, force_fields_util.F,
	  topology.F, topology_generate_util.F, topology_pdb.F,
	  topology_psf.F, topology_util.F: few bug fixes and improved
	  features in damping PSF information..
	  more tight control on masses and charges (for the classical part
	  of the code)
	  Possibility to read masses (for fist) also from the KIND section
	  (ignored before)..
	  regtest ok.

2006-10-23 13:21  marcella

	* [r5482] force_env_methods.F, force_fields_input.F,
	  input_cp2k_mm.F, input_cp2k_motion.F, md.F, md_energies.F,
	  pair_potential.F, pair_potential_types.F, xas_methods.F: Two
	  potentials for ionic materials

2006-10-23 08:21  vondele

	* [r5481] hartree_local_types.F: cleaner dealloc (Vittorio)

2006-10-23 08:09  vondele

	* [r5480] cp2k_runs.F: better choice in case of error

2006-10-19 08:29  tkuehne

	* [r5479] harris_metropolis_mc.F, input_cp2k_dft.F,
	  input_cp2k_motion.F, integrator.F, md.F, qs_scf.F,
	  qs_wf_history_methods.F, scf_control_types.F:
	  qs_wf_history_methods.F, scf_control_types.F,
	  harris_metropolis_mc.F, input_cp2k_dft.F: MAX/EPS_SCF_HIST
	  input_cp2k_motion.F, itegrator.F, md.F: Shadow-Gamma
	  qs_scf.F: Misc

2006-10-18 11:26  tlaino

	* [r5477] cp_parser.F: bug fix

2006-10-17 12:17  tlaino

	* [r5476] force_fields_util.F: bug fix in output message

2006-10-17 05:41  ikuo

	* [r5475] qs_ks_methods.F, virial_types.F, xc.F: analytical
	  pressure for GGA (Jochen Schmidt)

2006-10-16 12:04  tlaino

	* [r5474] message_passing.F: reverting to the original
	  preprocessing instruction

2006-10-15 22:28  tlaino

	* [r5473] OBJECTDEFS, atomic_kind_types.F, cp_subsystem_methods.F,
	  message_passing.F, mm_mapping_library.F, tbmd_environment.F,
	  topology.F, topology_pdb.F, topology_psf.F, topology_types.F,
	  topology_util.F: -)cleaned the element definition.. added a list
	  of most common amber and charmm kinds
	  with the corresponding element definition (in most cases now the
	  element specification in the pdb
	  is not needed anymore).
	  -)bug fix for qm/mm gapw due to a problem in the definition of
	  the element
	  -)added a new regtest for QS
	  -)some cleaning around

2006-10-15 19:37  mcgrath

	* [r5472] mc_misc.F: Had to change something for the PSF changed
	  that occured this week.

2006-10-13 17:37  fawzi

	* [r5471] xc.F: potential (never executed) bug fixed, thanks to
	  Jochen Schmidt

2006-10-13 09:11  tlaino

	* [r5467] ai_angmom.F, ai_coulomb.F, ai_derivatives.F,
	  ai_kinetic.F, ai_moments.F, ai_nuclear.F, ai_overlap.F,
	  ai_overlap3.F, ai_overlap_new.F, ai_overlap_ppl.F, ai_verfc.F,
	  ao_types.F, atomic_charges.F, atomic_kind_list_types.F,
	  atomic_kind_types.F, atoms_input.F, bessel_lib.F,
	  beta_gamma_psi.F, bfgs_optimizer.F, bsse.F, cell_types.F,
	  cg_optimizer.F, cg_test.F, checkpoint_handler.F,
	  coefficient_types.F, coefficients.F, colvar_methods.F,
	  colvar_types.F, constraint.F, constraint_3x3.F, constraint_4x6.F,
	  constraint_clv.F, convert_units.F, cp2k.F, cp2k_runs.F,
	  cp2k_units.F, cp_array_i_utils.F, cp_array_logical_utils.F,
	  cp_array_r_utils.F, cp_array_utils.F, cp_blacs_calls.F,
	  cp_blacs_env.F, cp_cfm_basic_linalg.F, cp_cfm_diag.F,
	  cp_cfm_types.F, cp_control_types.F, cp_control_utils.F,
	  cp_ddapc.F, cp_ddapc_forces.F, cp_ddapc_methods.F,
	  cp_ddapc_types.F, cp_error_handling.F, cp_files.F,
	  cp_fm_basic_linalg.F, cp_fm_cholesky.F, cp_fm_diag.F,
	  cp_fm_pool_types.F, cp_fm_struct.F, cp_fm_types.F, cp_fm_vect.F,
	  cp_lbfgs_optimizer_gopt.F, cp_linked_list_3d_r.F,
	  cp_linked_list_char.F, cp_linked_list_fm.F, cp_linked_list_int.F,
	  cp_linked_list_logical.F, cp_linked_list_pw.F,
	  cp_linked_list_real.F, cp_linked_list_rs.F, cp_linked_list_sm.F,
	  cp_linked_list_val.F, cp_linked_list_xc_deriv.F,
	  cp_log_handling.F, cp_matrix_utils.F, cp_output_handling.F,
	  cp_para_env.F, cp_para_types.F, cp_parser.F, cp_rs_pool_types.F,
	  cp_sm_fm_interactions.F, cp_sm_pool_types.F, cp_sm_struct.F,
	  cp_subsystem_methods.F, cp_subsystem_types.F, cp_units.F,
	  cpot_types.F, cube_utils.F, dg_rho0_types.F, dg_types.F, dgs.F,
	  distribution_1d_types.F, distribution_2d_types.F,
	  distribution_methods.F, dynamical_coeff_types.F,
	  eigenvalueproblems.F, eip_environment.F, eip_environment_types.F,
	  eip_main.F, eip_silicon.F, environment.F, ep_methods.F,
	  ep_qs_methods.F, ep_qs_types.F, ep_types.F, erf_fn.F,
	  ewald_environment_types.F, ewald_pw_methods.F, ewald_pw_types.F,
	  ewald_spline_util.F, ewalds.F, extended_system_dynamics.F,
	  extended_system_types.F, f77_int_low.F, f77_interface.F,
	  farming_methods.F, farming_types.F, fermi.F, fft_tools.F,
	  fist_debug.F, fist_energy_types.F, fist_environment.F,
	  fist_environment_types.F, fist_force.F, fist_force_numer.F,
	  fist_intra_force.F, fist_main.F, fist_neighbor_list_control.F,
	  fist_neighbor_list_types.F, fist_nonbond_env_types.F,
	  fist_nonbond_force.F, force_env_methods.F, force_env_types.F,
	  force_fields.F, force_fields_input.F, force_fields_util.F,
	  fp_methods.F, fp_types.F, gamma.F, gaussian_gridlevels.F,
	  geo_opt.F, global_types.F, gopt_f_types.F, graphcon.F,
	  harris_energy_types.F, harris_env_types.F, harris_force.F,
	  harris_force_types.F, harris_functional.F,
	  hartree_local_2centers.F, hartree_local_3centers.F,
	  hartree_local_methods.F, hartree_local_types.F, header.F,
	  init_extended_system_types.F, init_extended_system_variables.F,
	  input_constants.F, input_cp2k.F, input_cp2k_check.F,
	  input_cp2k_colvar.F, input_cp2k_dft.F, input_cp2k_eip.F,
	  input_cp2k_mm.F, input_cp2k_motion.F, input_cp2k_qmmm.F,
	  input_cp2k_restarts.F, input_cp2k_subsys.F, input_cp2k_tbmd.F,
	  input_enumeration_types.F, input_keyword_types.F,
	  input_parsing.F, input_poisson.F, input_section_types.F,
	  input_types.F, input_val_types.F, integrator.F, kahan_sum.F,
	  kg_density.F, kg_diis_methods.F, kg_diis_types.F, kg_energy.F,
	  kg_energy_types.F, kg_energy_utils.F, kg_environment.F,
	  kg_environment_methods.F, kg_environment_types.F, kg_force.F,
	  kg_force_types.F, kg_gpw_collocate_den.F, kg_gpw_correction.F,
	  kg_gpw_fm_mol_methods.F, kg_gpw_fm_mol_types.F,
	  kg_gpw_fm_mol_utils.F, kg_gpw_pw_env_methods.F,
	  kg_gpw_pw_env_types.F, kg_gpw_wf_history.F, kg_intra.F, kg_kxc.F,
	  kg_main.F, kg_neighbor_lists.F, kg_pauli_potential.F, kg_ppl.F,
	  kg_rho_methods.F, kg_rho_types.F, kg_rspw_methods.F,
	  kg_rspw_types.F, kg_scf.F, kg_scf_post.F, kg_scf_types.F,
	  kinds.F, l_utils.F, lapack.F, lebedev.F, level_shift.F,
	  library_tests.F, linear_systems.F, lowdin.F, machine.F,
	  machine_absoft.F, machine_aix.F, machine_dec.F, machine_g95.F,
	  machine_intel.F, machine_irix.F, machine_nag.F, machine_pgi.F,
	  machine_sun.F, machine_sx.F, machine_t3e.F, machine_xt3.F,
	  manybody_potential.F, mathconstants.F, mathlib.F, mc_control.F,
	  mc_coordinates.F, mc_ensembles.F, mc_environment_types.F,
	  mc_ge_moves.F, mc_misc.F, mc_move_control.F, mc_moves.F,
	  mc_run.F, mc_types.F, md.F, md_conserved_quantities.F,
	  md_energies.F, md_environment_types.F, md_run.F,
	  memory_utilities.F, message_passing.F, metadynamics.F,
	  metadynamics_types.F, mm_collocate_potential.F, mol_force.F,
	  mol_kind_new_list_types.F, mol_new_list_types.F,
	  molecular_states.F, molecule_kind_types.F, molecule_types_new.F,
	  mt_util.F, mulliken.F, nddo_methods.F, nhc_mapping.F,
	  orbital_pointers.F, orbital_symbols.F,
	  orbital_transformation_matrices.F, output_utilities.F,
	  pair_potential.F, pair_potential_types.F, parallel_include.F,
	  particle_list_types.F, particle_types.F, paw_proj_set_types.F,
	  periodic_table.F, physcon.F, pint_methods.F, pint_types.F, pme.F,
	  preconditioner.F, pw_env_methods.F, pw_env_types.F,
	  pw_grid_types.F, pw_poisson_methods.F, pw_poisson_types.F,
	  pw_pool_types.F, pw_spline_utils.F, pw_types.F,
	  qmmm_electrostatic_methods.F, qmmm_elpot.F, qmmm_ff_fist.F,
	  qmmm_gaussian_data.F, qmmm_gaussian_init.F,
	  qmmm_gaussian_input.F, qmmm_gaussian_types.F, qmmm_init.F,
	  qmmm_links_methods.F, qmmm_methods.F, qmmm_per_elpot.F,
	  qmmm_pw_grid.F, qmmm_topology_util.F, qmmm_types.F,
	  qs_all_potential.F, qs_charges_types.F, qs_collocate_density.F,
	  qs_conductivity.F, qs_core_hamiltonian.F, qs_debug.F, qs_diis.F,
	  qs_diis_types.F, qs_electric_field_gradient.F, qs_energy.F,
	  qs_energy_types.F, qs_environment.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_force.F, qs_force_types.F,
	  qs_gapw_densities.F, qs_grid_atom.F, qs_harmonics_atom.F,
	  qs_initial_guess.F, qs_integrate_potential.F, qs_interactions.F,
	  qs_kpp1_env_methods.F, qs_kpp1_env_types.F, qs_ks_atom.F,
	  qs_ks_methods.F, qs_ks_qmmm_methods.F, qs_ks_qmmm_types.F,
	  qs_ks_types.F, qs_linres_methods.F, qs_linres_module.F,
	  qs_linres_nmr_atom_current.F, qs_linres_nmr_current.F,
	  qs_linres_nmr_op.F, qs_linres_nmr_shift.F, qs_linres_nmr_utils.F,
	  qs_linres_types.F, qs_loc_control.F, qs_loc_methods.F,
	  qs_loc_types.F, qs_loc_utils.F, qs_local_rho_types.F,
	  qs_localization.F, qs_localization_methods.F, qs_main.F,
	  qs_matrix_pools.F, qs_mo_methods.F, qs_mo_types.F,
	  qs_modify_pab_block.F, qs_moments.F, qs_neighbor_list_types.F,
	  qs_numerical_pressure.F, qs_oce_methods.F, qs_oce_types.F,
	  qs_operators_ao.F, qs_ot.F, qs_ot_eigensolver.F,
	  qs_ot_minimizer.F, qs_ot_scf.F, qs_outer_scf.F, qs_overlap.F,
	  qs_p_env_methods.F, qs_p_env_types.F, qs_p_sparse_psi.F,
	  qs_prop_store_types.F, qs_rho0_ggrid.F, qs_rho0_methods.F,
	  qs_rho0_types.F, qs_rho_atom_methods.F, qs_rho_atom_types.F,
	  qs_rho_methods.F, qs_rho_types.F, qs_scf.F, qs_scf_methods.F,
	  qs_scf_post.F, qs_scf_types.F, qs_semi_empirical_hamiltonian.F,
	  qs_tddfpt_eigensolver.F, qs_tddfpt_module.F, qs_tddfpt_types.F,
	  qs_tddfpt_utils.F, qs_util.F, qs_vxc_atom.F,
	  qs_wf_history_methods.F, qs_wf_history_types.F,
	  real_space_test.F, realspace_grid_types.F, replica_methods.F,
	  replica_types.F, restraint.F, s_square_methods.F,
	  scf_control_types.F, semi_empirical_integrals.F,
	  semi_empirical_parameters.F, semi_empirical_types.F,
	  semi_empirical_utils.F, slater_koster.F, slater_koster_matr.F,
	  slater_koster_test.F, slater_koster_util.F, soft_basis_set.F,
	  sparse_matrix_output.F, sparse_matrix_types.F,
	  spherical_harmonics.F, splines.F, spme.F, sto_ng.F,
	  string_table.F, string_utilities.F, structure_factor_types.F,
	  structure_factors.F, tbmd_energy.F, tbmd_energy_types.F,
	  tbmd_environment.F, tbmd_environment_methods.F,
	  tbmd_environment_types.F, tbmd_force.F, tbmd_force_types.F,
	  tbmd_hamiltonian.F, tbmd_main.F, tbmd_model_types.F,
	  tbmd_neighbor_list_env_types.F, tbmd_neighbor_list_types.F,
	  termination.F, timings.F, topology.F,
	  topology_connectivity_util.F, topology_constraint_util.F,
	  topology_coordinate_util.F, topology_generate_util.F,
	  topology_gromos.F, topology_input.F, topology_pdb.F,
	  topology_psf.F, topology_types.F, topology_util.F,
	  topology_xyz.F, util.F, velocity_verlet_control.F,
	  vibrational_analysis.F, virial_methods.F, virial_types.F,
	  whittaker.F, xas_control.F, xas_env_types.F, xas_tp_scf.F, xc.F,
	  xc_atom.F, xc_cs1.F, xc_derivative_desc.F,
	  xc_derivative_set_types.F, xc_derivative_types.F,
	  xc_derivatives.F, xc_exchange_gga.F, xc_functionals_utilities.F,
	  xc_hcth.F, xc_ke_gga.F, xc_lyp.F, xc_optx.F, xc_pade.F, xc_pbe.F,
	  xc_perdew86.F, xc_perdew_wang.F, xc_perdew_zunger.F,
	  xc_pot_saop.F, xc_rho_cflags_types.F, xc_rho_set_types.F,
	  xc_tfw.F, xc_thomas_fermi.F, xc_tpss.F, xc_vwn.F, xc_xalpha.F,
	  xc_xbecke88.F: making uniform (everywhere but not the imported
	  GPL routine) the copyright
	  and program header at the beginning of files.. now should be easy
	  to change it
	  automatically each year..

2006-10-12 23:56  tlaino

	* [r5466] atoms_input.F, topology_generate_util.F, topology_xyz.F:
	  bug fix for xyz in generating molname.. making consistent both
	  XYZ and &COORD section
	  regarding the molname.. if not provided in &COORD unique names
	  are given to the molnames..
	  In this way (unless one does not provide molnames explicitly)
	  even with connectivity generate
	  we will create molecules with one atom inside.. this makes
	  everything more consistent and avoids
	  to specify connectivity off for QS in parallel runs (the result
	  will be the same)..

2006-10-12 15:15  tlaino

	* [r5464] topology_constraint_util.F: linear scaling algorithm and
	  bug fix for assigning constraints of bonds in which
	  one of the element is hydrogen (the bug was popping up everytime
	  there was a bond
	  between two hydrogens defined (like in fast water of amber)).
	  Resetting regtest due to numerics (reorganized the order in which
	  shake is applying constraints
	  and the error is of the order of the shake tolerance 10^-6)

2006-10-11 14:30  vondele

	* [r5461] cp_fm_cholesky.F, cp_fm_types.F, input_cp2k_dft.F,
	  preconditioner.F, qs_ot_scf.F, qs_scf.F: Improved FULL_ALL
	  preconditioner, now very much recommended

2006-10-11 13:24  tlaino

	* [r5460] input_constants.F, input_cp2k_subsys.F, topology.F,
	  topology_pdb.F, topology_psf.F: fixing PSF format (now youcan
	  specify UPSF (unformatted read of PSF) and PSF (formatted read)
	  with CHARMM style)
	  extension to the EXT CHARMM support.
	  added a regtest for PSF EXT

2006-10-11 13:22  tlaino

	* [r5459] force_fields_util.F: this is the real bug fix..

2006-10-11 12:30  tlaino

	* [r5458] force_fields_util.F: ops.. the last one was a wrong bug
	  fix.. restoring the original version..

2006-10-11 11:23  tlaino

	* [r5457] force_fields_util.F: bug fix: uninitialized variables

2006-10-10 11:58  tlaino

	* [r5454] topology_generate_util.F, topology_util.F: bug fix in the
	  topology generation. Added regtest.

2006-10-09 14:05  vondele

	* [r5453] preconditioner.F: do not check by default

2006-10-09 13:54  vondele

	* [r5452] preconditioner.F: improved numerical stability of
	  FULL_ALL preconditioner

2006-10-08 18:58  krack

	* [r5450] md_run.F: mp_sum call removed (as suggested by Fawzi)

2006-10-07 16:01  tlaino

	* [r5449] md_conserved_quantities.F, md_energies.F: in a QM/MM MD
	  run dump the temperature of the MM system and of the QM system as
	  well..

2006-10-06 19:42  mcgrath

	* [r5448] mc_run.F: Bug fix...not sure why it didn't show up
	  earlier.

2006-10-06 14:28  tlaino

	* [r5447] OBJECTDEFS, fist_force.F, graphcon.F,
	  input_cp2k_subsys.F, topology.F, topology_generate_util.F,
	  topology_input.F, topology_types.F, topology_util.F: new
	  reordering algorithm (to activate it use REORDER in GENERATE
	  section). i
	  Now we can handle scrambled (but really scrambled PDB)
	  reorder them, match similar kind of molecules (on the basis of
	  the connectivity only
	  , built starting from coordinates) and pack everything in a very
	  efficient way.
	  The matching could fail only for very high symmetric molecular
	  system.. in that case
	  two different molecules will be created instead of one.. added
	  few more regtests..
	  
	  Last: bug fix in the dipole of FIST.

2006-10-05 09:12  tlaino

	* [r5446] input_poisson.F: bug fix in the documentation

2006-10-05 09:09  tlaino

	* [r5445] input_poisson.F: bug fix in the documentation

2006-10-04 15:48  krack

	* [r5444] constraint_clv.F, integrator.F, md_energies.F:
	  constraints for Langevin dynamics, optionally printout of
	  structure data during MD

2006-09-29 12:05  jgh

	* [r5441] kg_pauli_potential.F: Correct sign of force contributions

2006-09-27 18:46  vondele

	* [r5440] qs_scf.F: bug fix

2006-09-27 18:24  vondele

	* [r5439] topology_generate_util.F: bug fix (otherwise ranks do not
	  match)

2006-09-27 14:14  vondele

	* [r5438] graphcon.F: find equivalent molecules

2006-09-27 14:09  krack

	* [r5437] qs_wf_history_methods.F: improve printout

2006-09-26 07:44  vondele

	* [r5434] environment.F, message_passing.F, timings.F: added
	  mp_xxxxxx timings in message_passing. Can be controlled with
	  __mp_timeset__ (see message_passing.F)

2006-09-25 15:42  tlaino

	* [r5433] particle_types.F, vibrational_analysis.F: added the
	  possibility to have frozen atoms in the vibrational analysis
	  module.
	  Specify FIXED_ATOM as usual through the constraint section.
	  added a new regtest.

2006-09-25 15:40  tlaino

	* [r5432] topology_generate_util.F: fixing I/O in parallel

2006-09-25 10:55  tlaino

	* [r5431] atoms_input.F: fixing output in parallel

2006-09-25 08:51  vondele

	* [r5430] qs_collocate_density.F, qs_integrate_potential.F,
	  qs_linres_nmr_current.F: some refactoring and documentation

2006-09-25 08:07  tkuehne

	* [r5429] input_cp2k_motion.F, input_cp2k_subsys.F, md.F,
	  pint_types.F: Noisy Gamma

2006-09-24 12:53  tlaino

	* [r5428] force_env_methods.F: print energy in force_eval only if
	  forces are not required (on the contrary the total energy
	  should already be printed).

2006-09-24 12:41  tlaino

	* [r5427] force_env_methods.F: print energy in force_env after all
	  terms have been computed!

2006-09-24 12:01  tlaino

	* [r5426] qmmm_methods.F: bug fix for format

2006-09-24 11:08  tlaino

	* [r5425] fist_force.F, force_env_methods.F, force_env_types.F,
	  qmmm_electrostatic_methods.F, qmmm_methods.F: added a print
	  statement for the energy in force_env_calc_energy specifieng
	  the force_env to which that energy corresponds. fixing write
	  statements and
	  info for qm/mm and fist runs.

2006-09-23 17:20  tlaino

	* [r5424] force_fields_util.F, qmmm_topology_util.F,
	  topology_generate_util.F: more robust algorithm for the
	  generation of the topology. checks consistency with
	  molecule name read from PDB. Added a problematic regtest (thanks
	  Joost!) and modified
	  one. Added further checks. No changes in regtests!

2006-09-22 13:35  tlaino

	* [r5423] string_utilities.F: bug fix in integer_to_string

2006-09-22 13:35  tlaino

	* [r5422] topology_connectivity_util.F: added more comments instead
	  of a simple abort..

2006-09-21 17:24  vondele

	* [r5421] mc_control.F, mc_ge_moves.F, mc_misc.F: fix uninitialised
	  error usage

2006-09-21 16:56  tlaino

	* [r5420] md_run.F: adding a comment in the code regarding the
	  reason why we should not
	  dump the restart file in case of external exit

2006-09-21 16:28  vondele

	* [r5419] atomic_kind_list_types.F, atomic_kind_types.F,
	  atoms_input.F, basis_set_types.F, bfgs_optimizer.F, bsse.F,
	  cell_types.F, cg_optimizer.F, cg_test.F, coefficient_types.F,
	  colvar_methods.F, colvar_types.F, constraint.F, constraint_clv.F,
	  cp2k.F, cp2k_runs.F, cp2k_units.F, cp_array_i_utils.F,
	  cp_array_logical_utils.F, cp_array_r_utils.F, cp_blacs_env.F,
	  cp_cfm_basic_linalg.F, cp_cfm_diag.F, cp_cfm_types.F,
	  cp_control_types.F, cp_control_utils.F, cp_ddapc.F,
	  cp_ddapc_forces.F, cp_ddapc_methods.F, cp_ddapc_types.F,
	  cp_fm_basic_linalg.F, cp_fm_cholesky.F, cp_fm_diag.F,
	  cp_fm_pool_types.F, cp_fm_struct.F, cp_fm_types.F, cp_fm_vect.F,
	  cp_lbfgs_optimizer_gopt.F, cp_linked_list_3d_r.F,
	  cp_linked_list_char.F, cp_linked_list_fm.F, cp_linked_list_int.F,
	  cp_linked_list_logical.F, cp_linked_list_pw.F,
	  cp_linked_list_real.F, cp_linked_list_rs.F, cp_linked_list_sm.F,
	  cp_linked_list_val.F, cp_linked_list_xc_deriv.F,
	  cp_matrix_utils.F, cp_output_handling.F, cp_para_env.F,
	  cp_parser.F, cp_rs_pool_types.F, cp_sm_fm_interactions.F,
	  cp_sm_pool_types.F, cp_sm_struct.F, cp_subsystem_methods.F,
	  cp_subsystem_types.F, cp_units.F, cpot_types.F, dg_rho0_types.F,
	  dg_types.F, dgs.F, distribution_1d_types.F,
	  distribution_2d_types.F, distribution_methods.F,
	  dynamical_coeff_types.F, eip_environment.F,
	  eip_environment_types.F, eip_main.F, eip_silicon.F,
	  environment.F, ep_methods.F, ep_qs_methods.F, ep_qs_types.F,
	  ep_types.F, ewald_environment_types.F, ewald_pw_methods.F,
	  ewald_pw_types.F, ewald_spline_util.F, ewalds.F,
	  external_potential_types.F, f77_interface.F, farming_methods.F,
	  fermi.F, fist_debug.F, fist_environment.F,
	  fist_environment_types.F, fist_force.F, fist_force_numer.F,
	  fist_main.F, fist_neighbor_list_control.F,
	  fist_neighbor_list_types.F, fist_neighbor_lists.F,
	  fist_nonbond_env_types.F, fist_nonbond_force.F,
	  force_env_methods.F, force_env_types.F, force_field_types.F,
	  force_fields.F, force_fields_input.F, force_fields_util.F,
	  fp_methods.F, fp_types.F, gaussian_gridlevels.F, geo_opt.F,
	  global_types.F, gopt_f_types.F, harris_energy_types.F,
	  harris_env_types.F, harris_force.F, harris_force_types.F,
	  harris_functional.F, harris_metropolis_mc.F,
	  hartree_local_2centers.F, hartree_local_3centers.F,
	  hartree_local_methods.F, hartree_local_types.F,
	  init_extended_system_types.F, init_extended_system_variables.F,
	  input_cp2k.F, input_cp2k_check.F, input_cp2k_colvar.F,
	  input_cp2k_dft.F, input_cp2k_eip.F, input_cp2k_mm.F,
	  input_cp2k_motion.F, input_cp2k_qmmm.F, input_cp2k_restarts.F,
	  input_cp2k_subsys.F, input_cp2k_tbmd.F,
	  input_enumeration_types.F, input_keyword_types.F,
	  input_parsing.F, input_poisson.F, input_section_types.F,
	  input_val_types.F, integrator.F, kg_core.F, kg_density.F,
	  kg_diis_methods.F, kg_diis_types.F, kg_energy.F,
	  kg_energy_utils.F, kg_environment.F, kg_environment_methods.F,
	  kg_environment_types.F, kg_force.F, kg_gpw_collocate_den.F,
	  kg_gpw_correction.F, kg_gpw_fm_mol_methods.F,
	  kg_gpw_fm_mol_types.F, kg_gpw_fm_mol_utils.F,
	  kg_gpw_pw_env_methods.F, kg_gpw_pw_env_types.F,
	  kg_gpw_wf_history.F, kg_intra.F, kg_kxc.F, kg_main.F,
	  kg_neighbor_lists.F, kg_pauli_potential.F, kg_ppl.F,
	  kg_rho_methods.F, kg_rho_types.F, kg_rspw_methods.F,
	  kg_rspw_types.F, kg_scf.F, kg_scf_post.F, kg_scf_types.F,
	  l_utils.F, level_shift.F, library_tests.F, lowdin.F,
	  manybody_potential.F, mc_control.F, mc_coordinates.F,
	  mc_ensembles.F, mc_environment_types.F, mc_ge_moves.F, mc_misc.F,
	  mc_moves.F, mc_run.F, mc_types.F, md.F,
	  md_conserved_quantities.F, md_energies.F, md_environment_types.F,
	  md_run.F, metadynamics.F, metadynamics_types.F,
	  mol_kind_new_list_types.F, mol_new_list_types.F,
	  molecular_states.F, molecule_kind_types.F, molecule_types_new.F,
	  mt_util.F, nddo_methods.F, nhc_mapping.F,
	  orbital_transformation_matrices.F, pair_potential.F,
	  pair_potential_types.F, parallel_rng_types.F,
	  particle_list_types.F, particle_types.F, paw_proj_set_types.F,
	  pint_methods.F, pint_types.F, pme.F, preconditioner.F,
	  pw_env_methods.F, pw_env_types.F, pw_grids.F,
	  pw_poisson_methods.F, pw_poisson_types.F, pw_pool_types.F,
	  pw_spline_utils.F, pw_types.F, qmmm_electrostatic_methods.F,
	  qmmm_elpot.F, qmmm_gaussian_init.F, qmmm_gaussian_input.F,
	  qmmm_init.F, qmmm_links_methods.F, qmmm_methods.F,
	  qmmm_per_elpot.F, qmmm_pw_grid.F, qmmm_topology_util.F,
	  qmmm_types.F, qs_charges_types.F, qs_collocate_density.F,
	  qs_conductivity.F, qs_core_energies.F, qs_core_hamiltonian.F,
	  qs_debug.F, qs_diis.F, qs_diis_types.F,
	  qs_electric_field_gradient.F, qs_energy.F, qs_environment.F,
	  qs_environment_methods.F, qs_environment_types.F, qs_force.F,
	  qs_gapw_densities.F, qs_initial_guess.F,
	  qs_integrate_potential.F, qs_interactions.F,
	  qs_kpp1_env_methods.F, qs_kpp1_env_types.F, qs_ks_atom.F,
	  qs_ks_methods.F, qs_ks_qmmm_methods.F, qs_ks_qmmm_types.F,
	  qs_ks_types.F, qs_linres_methods.F, qs_linres_module.F,
	  qs_linres_nmr_atom_current.F, qs_linres_nmr_current.F,
	  qs_linres_nmr_op.F, qs_linres_nmr_shift.F, qs_linres_nmr_utils.F,
	  qs_linres_types.F, qs_loc_control.F, qs_loc_methods.F,
	  qs_loc_types.F, qs_loc_utils.F, qs_local_rho_types.F,
	  qs_localization.F, qs_localization_methods.F, qs_main.F,
	  qs_matrix_pools.F, qs_mo_methods.F, qs_mo_types.F, qs_moments.F,
	  qs_neighbor_lists.F, qs_numerical_pressure.F, qs_oce_methods.F,
	  qs_oce_types.F, qs_operators_ao.F, qs_ot.F, qs_ot_eigensolver.F,
	  qs_ot_minimizer.F, qs_ot_scf.F, qs_outer_scf.F, qs_overlap.F,
	  qs_p_env_methods.F, qs_p_env_types.F, qs_p_sparse_psi.F,
	  qs_prop_store_types.F, qs_rho0_ggrid.F, qs_rho0_methods.F,
	  qs_rho0_types.F, qs_rho_atom_methods.F, qs_rho_methods.F,
	  qs_rho_types.F, qs_scf.F, qs_scf_methods.F, qs_scf_post.F,
	  qs_scf_types.F, qs_semi_empirical_hamiltonian.F,
	  qs_tddfpt_eigensolver.F, qs_tddfpt_module.F, qs_tddfpt_types.F,
	  qs_tddfpt_utils.F, qs_vxc_atom.F, qs_wf_history_methods.F,
	  qs_wf_history_types.F, real_space_test.F, realspace_grid_types.F,
	  replica_methods.F, replica_types.F, restraint.F,
	  s_square_methods.F, scf_control_types.F, semi_empirical_utils.F,
	  sparse_matrix_output.F, sparse_matrix_types.F, splines.F, spme.F,
	  tbmd_energy.F, tbmd_energy_types.F, tbmd_environment.F,
	  tbmd_environment_methods.F, tbmd_environment_types.F,
	  tbmd_force.F, tbmd_force_types.F, tbmd_hamiltonian.F,
	  tbmd_main.F, tbmd_model_types.F, tbmd_neighbor_list_env_types.F,
	  tbmd_neighbor_lists.F, termination.F, topology.F,
	  topology_connectivity_util.F, topology_constraint_util.F,
	  topology_coordinate_util.F, topology_generate_util.F,
	  topology_gromos.F, topology_input.F, topology_pdb.F,
	  topology_psf.F, topology_types.F, topology_util.F,
	  topology_xyz.F, velocity_verlet_control.F,
	  vibrational_analysis.F, virial_types.F, wiener_process.F,
	  xas_control.F, xas_env_types.F, xas_methods.F, xas_restart.F,
	  xas_tp_scf.F, xc.F, xc_atom.F, xc_cs1.F, xc_derivative_desc.F,
	  xc_derivative_set_types.F, xc_derivative_types.F,
	  xc_derivatives.F, xc_exchange_gga.F, xc_hcth.F, xc_ke_gga.F,
	  xc_lyp.F, xc_optx.F, xc_pade.F, xc_pbe.F, xc_perdew86.F,
	  xc_perdew_wang.F, xc_perdew_zunger.F, xc_pot_saop.F,
	  xc_rho_cflags_types.F, xc_rho_set_types.F, xc_tfw.F,
	  xc_thomas_fermi.F, xc_tpss.F, xc_vwn.F, xc_xalpha.F,
	  xc_xbecke88.F, xray_diffraction.F: make error non-optional almost
	  everywhere

2006-09-21 16:18  tlaino

	* [r5418] topology_coordinate_util.F, topology_generate_util.F,
	  topology_psf.F, topology_util.F: change name type..

2006-09-21 15:07  tlaino

	* [r5417] atoms_input.F, cp_subsystem_methods.F,
	  topology_generate_util.F, topology_input.F, topology_types.F,
	  topology_util.F: several bug fixes around with the generation of
	  the connectivity.. Cosmetics in topology_types.

2006-09-21 14:14  tlaino

	* [r5416] header.F: fixing bug in the format

2006-09-21 11:44  tlaino

	* [r5415] header.F: adding reference for qm/mm periodic
	  calculations

2006-09-21 11:43  tlaino

	* [r5414] force_fields_util.F: dumping more detailed info to the
	  force field pack output (if missing parameters)

2006-09-21 09:07  vondele

	* [r5413] ai_derivatives.F, ai_moments.F, atoms_input.F,
	  bfgs_optimizer.F, cg_optimizer.F, checkpoint_handler.F,
	  constraint.F, constraint_3x3.F, constraint_4x6.F,
	  constraint_clv.F, cp2k_runs.F, cp_control_utils.F, cp_ddapc.F,
	  cp_ddapc_forces.F, cp_ddapc_methods.F, cp_output_handling.F,
	  cp_parser.F, cp_subsystem_methods.F, cpot_types.F, environment.F,
	  ep_methods.F, ep_qs_methods.F, ep_qs_types.F,
	  ewald_spline_util.F, ewalds.F, f77_blas.F, f77_int_low.F,
	  fist_debug.F, fist_force.F, fist_force_numer.F,
	  fist_neighbor_lists.F, fist_nonbond_force.F, force_env_methods.F,
	  force_env_types.F, force_fields_util.F, input_cp2k.F,
	  input_cp2k_dft.F, input_cp2k_restarts.F, integrator.F,
	  kg_environment.F, kg_gpw_fm_mol_utils.F, kg_intra.F,
	  kg_pauli_potential.F, kg_ppl.F, machine_xt3.F, mathlib.F,
	  mc_control.F, mc_ensembles.F, mc_ge_moves.F, mc_run.F,
	  memory_utilities.F, metadynamics.F, mm_collocate_potential.F,
	  molecular_states.F, nhc_mapping.F, pair_potential.F,
	  particle_types.F, pw_grids.F, qmmm_electrostatic_methods.F,
	  qmmm_gaussian_init.F, qmmm_gaussian_input.F, qmmm_methods.F,
	  qmmm_topology_util.F, qs_core_hamiltonian.F, qs_debug.F,
	  qs_environment.F, qs_force.F, qs_initial_guess.F,
	  qs_ks_methods.F, qs_linres_methods.F,
	  qs_linres_nmr_atom_current.F, qs_linres_nmr_current.F,
	  qs_linres_nmr_shift.F, qs_linres_nmr_utils.F, qs_mo_types.F,
	  qs_operators_ao.F, qs_scf.F, qs_scf_post.F,
	  qs_wf_history_methods.F, real_space_test.F, restraint.F,
	  topology.F, topology_connectivity_util.F,
	  topology_generate_util.F, vibrational_analysis.F, xas_restart.F:
	  prettify

2006-09-21 09:07  vondele

	* [r5412] f77_interface.F: try to get back to the old error
	  behavior (try 2)

2006-09-20 22:11  ikuo

	* [r5410] particle_types.F: Units bug for VEL file (Marcel Baer)

2006-09-20 20:27  tlaino

	* [r5409] OBJECTDEFS, force_fields.F, force_fields_input.F,
	  force_fields_util.F, qmmm_init.F: Splitting force_fields.F file
	  into multiple file.. modified the forcefield pack.
	  Whenever a forcefield parameter is not found it is stored and
	  instead of aborting
	  immediately the setup goes through all the forcefield_pack and
	  abort at the end providing
	  a list of all missing parameters (it aborts if between them
	  there's a crucial one).

2006-09-20 14:53  vondele

	* [r5407] qmmm_per_elpot.F: periodic QMMM only: Fix the definition
	  of the zero of energy the classical potential, useful for
	  eigenstates and charged systems (Teo & Joost)

2006-09-20 04:58  vondele

	* [r5406] f77_interface.F, qmmm_topology_util.F: add an additional
	  check and stop on failure

2006-09-19 18:57  vondele

	* [r5405] input_cp2k_subsys.F, input_poisson.F: improve docs

2006-09-19 18:22  tlaino

	* [r5404] input_cp2k_qmmm.F: bug fix in the documentation

2006-09-19 16:37  tlaino

	* [r5403] atomic_kind_types.F, cp_subsystem_methods.F,
	  fist_neighbor_lists.F, input_constants.F, input_cp2k_subsys.F,
	  particle_types.F, topology.F, topology_generate_util.F,
	  topology_input.F: New connectivity generation routines (linear
	  scaling).. faster.. more robust than older one.
	  Introduced the possibility to modify by input the generated
	  connectivity.
	  Bug fix in the neighbour_lists of fist for non-periodic case.
	  cleaned the particle_types routine.
	  created a new section in the subsys section called GENERATE that
	  contains all
	  possible parameters influencing the generation of the
	  connectivity.
	  
	  Added few more regtests for the new connectivity generator.

2006-09-19 07:23  vondele

	* [r5402] cp2k_runs.F, input_section_types.F: improve the
	  cross-linking of the html manual, hoping to get it more google
	  friendly.

2006-09-16 18:12  fawzi

	* [r5396] OBJECTDEFS, constraint.F, constraint_3x3.F,
	  constraint_4x6.F, constraint_clv.F, cp_output_handling.F,
	  cpot_types.F, ep_methods.F, ep_qs_methods.F, ep_qs_types.F,
	  f77_int.h, f77_int_low.F, f77_interface.F, force_env_methods.F,
	  force_env_types.F, input_cp2k.F, integrator.F,
	  qs_core_hamiltonian.F, qs_ks_methods.F, qs_p_env_methods.F,
	  qs_wf_history_methods.F, replica_types.F: * added shake to
	  force_env and f77 interface
	  * f77_int.h with interface declarations for f77_in_low
	  * cpot runs
	  * replica bugfix with less procs than replicas
	  * ep bugfixes

2006-09-16 18:03  vondele

	* [r5395] bfgs_optimizer.F: Fix incredibly slow write (many minutes
	  for just 60 atoms) of the Hessian, which showed up only for some
	  filesystems (e.g. Lustre, but not the standard Linux ones). This
	  changes the format of the anyway binary HESSIAN file. Thanks to
	  Daniele Passerone for reporting the issue.

2006-09-16 17:11  vondele

	* [r5394] machine_xt3.F: at least write the checkpoint, even if mem
	  is not available

2006-09-16 17:09  vondele

	* [r5393] bfgs_optimizer.F, header.F, mathlib.F: added more timings
	  and header

2006-09-16 16:38  krack

	* [r5392] pw_types.F: Avoid boundary check for zero-size arrays

2006-09-15 17:29  vondele

	* [r5391] pw_types.F: just comments

2006-09-15 10:42  tlaino

	* [r5390] OBJECTDEFS, input_cp2k_subsys.F, topology.F,
	  topology_generate_util.F, topology_util.F: splitting
	  topology_generate_* into another file.. added a key to dump info
	  during topology generation (generate_info)

2006-09-15 09:22  marcella

	* [r5389] OBJECTDEFS, ai_moments.F, header.F, input_cp2k_dft.F,
	  kg_environment.F, kg_gpw_fm_mol_types.F, kg_pauli_potential.F,
	  qs_collocate_density.F, qs_environment.F,
	  qs_linres_nmr_atom_current.F, qs_linres_nmr_shift.F,
	  qs_linres_nmr_utils.F, qs_linres_types.F, qs_loc_methods.F,
	  qs_mo_types.F, qs_operators_ao.F, qs_scf.F, xas_control.F,
	  xas_methods.F, xas_restart.F, xas_tp_scf.F: XAS restart and
	  parallel KG_GPW with pauli potential

2006-09-15 07:16  tlaino

	* [r5388] topology_connectivity_util.F: bug fix -> check bond
	  control

2006-09-14 22:08  tlaino

	* [r5387] OBJECTDEFS, cp_subsystem_methods.F, topology.F,
	  topology_connectivity_util.F, topology_constraint_util.F,
	  topology_coordinate_util.F, topology_gromos.F, topology_psf.F,
	  topology_util.F: Topology connectivity NOW really linear scaling.
	  Splitted few routines to avoid
	  messiness in one single file..
	  Topology connectivity pack completely rewritten.. used a more
	  robust, fast (linear
	  scaling) algorithm. Bug fix in torsion (the old
	  topology_connectivity_pack had a bug
	  in the torsion/improper section.. and potentially also for angle)
	  -> reset one regtest..

2006-09-13 12:07  vondele

	* [r5386] message_passing.F: moved the abort to the serial bit of
	  code

2006-09-13 12:03  vondele

	* [r5385] environment.F: added a flush after the end

2006-09-13 12:00  vondele

	* [r5384] fist_nonbond_force.F: remove unused var

2006-09-13 09:19  vondele

	* [r5383] cp2k_runs.F: farming: added group idle times

2006-09-11 17:56  vondele

	* [r5382] fist_nonbond_force.F: small speedup

2006-09-11 11:55  vondele

	* [r5381] topology_util.F: speedup topology_coordinate_pack (x3.5
	  on big.inp)

2006-09-11 11:22  vondele

	* [r5380] restraint.F: fix parallel regression

2006-09-11 09:21  vondele

	* [r5379] fist_neighbor_lists.F: small speedup

2006-09-11 08:56  vondele

	* [r5378] restraint.F: speedup: do not update particle positions if
	  no restraint has been used

2006-09-11 08:20  vondele

	* [r5377] fist_neighbor_list_control.F, fist_nonbond_force.F: speed
	  up of nonbonded forces (15%)

2006-09-10 08:57  tlaino

	* [r5376] bfgs_optimizer.F, cg_optimizer.F,
	  cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F, mc_ensembles.F, mc_ge_moves.F,
	  md_energies.F, particle_types.F, pint_types.F: Removing cell
	  variable from write_particle_coordinates.. keeping up2date the
	  template file

2006-09-09 17:48  vondele

	* [r5375] OBJECTDEFS, f77_interface.F, string_table.F: added a
	  string table

2006-09-08 17:46  vondele

	* [r5374] fist_neighbor_lists.F: prepare for large systems ;-)

2006-09-08 14:14  vondele

	* [r5373] input_cp2k_dft.F: improve docs

2006-09-07 14:50  vondele

	* [r5372] cp_output_handling.F: add store logical to the print
	  section

2006-09-07 08:04  vondele

	* [r5371] atomic_kind_types.F, cp_output_handling.F,
	  qmmm_gaussian_input.F: fixes some string lengths (Vittorio Zecca)

2006-09-07 07:17  vondele

	* [r5370] pair_potential.F: fix printing

2006-09-07 06:25  vondele

	* [r5369] cp2k.F: test

2006-09-06 14:31  tlaino

	* [r5368] input_cp2k_restarts.F, input_section_types.F: Correcting
	  restarts for GEOi_OPT: no dumping of velocity section (this may
	  cause troubles when
	  using this restart file (from geo_opt) for an MD run).. If a
	  velocity section is provided
	  in a GEO_OPT run it is cleaned and removed (velocities not used
	  for GEO_OPT).
	  Resetting one regtest (showing this bad behavior) ..

2006-09-06 09:24  tlaino

	* [r5367] fist_neighbor_lists.F: avoiding quadratic loop in the
	  settings of the neighbor lists

2006-09-05 19:26  vondele

	* [r5366] fist_nonbond_force.F: small speedup

2006-09-05 14:50  vondele

	* [r5365] topology_pdb.F: speedup: avoid a quadratic reallocate

2006-09-05 14:03  vondele

	* [r5364] cp_parser.F: speedup parser (25% on fist_init for JAC)

2006-09-05 12:28  vondele

	* [r5363] pair_potential.F: speedup spline generation (4x), reset 4
	  tests due to numerics

2006-09-05 08:36  vondele

	* [r5362] force_fields.F, pair_potential.F: speed up fist_init by
	  30%

2006-09-04 13:08  vondele

	* [r5361] qmmm_electrostatic_methods.F: tiny speedup

2006-09-04 11:36  vondele

	* [r5360] cp_ddapc_forces.F, ewald_spline_util.F: speedup (2x) +
	  fixes precision bug (real*4->real*8: 3 reset regtests)

2006-09-04 08:46  vondele

	* [r5359] lib/grid_fast.F, mm_collocate_potential.F,
	  qmmm_methods.F: speedup qmmm_forces (2x)

2006-09-03 16:48  vondele

	* [r5358] cp_ddapc_forces.F, cp_ddapc_methods.F: speed up
	  ewald_ddapc (10x)

2006-09-03 13:00  vondele

	* [r5357] qs_integrate_potential.F, qs_interactions.F: speed up by
	  a bit (up to 20% ?)

2006-09-03 07:47  vondele

	* [r5356] qs_loc_control.F: last valgrind error

2006-09-01 14:56  tlaino

	* [r5355] topology_types.F: bug fix for qm/mm runs.. undefined jump
	  with valgrind-> fixed

2006-09-01 13:11  vondele

	* [r5354] cp_ddapc.F, cp_ddapc_methods.F: speed up ddapc forces
	  (30x) (changes numerics of 11 regtests)

2006-09-01 12:35  tlaino

	* [r5353] vibrational_analysis.F: bug fix: great!! the parallel
	  regtester works!! ;-)

2006-09-01 09:55  tlaino

	* [r5352] vibrational_analysis.F: just cosmetics

2006-08-31 16:50  vondele

	* [r5351] cp2k.F: yet another test

2006-08-31 15:45  vondele

	* [r5350] cp2k.F: test

2006-08-31 14:45  vondele

	* [r5349] cp2k.F: test

2006-08-31 13:10  tlaino

	* [r5347] cp_ddapc_methods.F: Using kahan sums for the DDAPC
	  charges.. resetting 13 regtests due to changes in
	  precision number

2006-08-31 10:22  tlaino

	* [r5346] constraint.F, constraint_3x3.F, constraint_4x6.F,
	  constraint_clv.F, cp_ddapc.F, cp_ddapc_methods.F,
	  cp_ddapc_types.F, ewalds.F, fist_force_numer.F,
	  fist_neighbor_lists.F, fist_nonbond_force.F, input_cp2k_dft.F,
	  input_poisson.F, integrator.F, mathlib.F, pw_grids.F, util.F,
	  vibrational_analysis.F: moving the mathematical routines from
	  util in mathlib. cleaning util.
	  cleaning cp_ddapc_methods and introducing the possibility to ask
	  for
	  the condition number of the A matrix used for the bloechl
	  charges.

2006-08-30 13:31  tlaino

	* [r5344] qs_energy_types.F, qs_ks_methods.F, qs_scf.F: added the
	  possibility to print also the electron-electron coulomb energy
	  in a gpw runif the detailed_energy keyword is enabled.

2006-08-30 11:03  tlaino

	* [r5343] ep_methods.F, input_cp2k_dft.F, kg_force.F, qs_force.F,
	  vibrational_analysis.F: restoring NDIGITS keyword for printing QS
	  forces.. added a comment on numerical
	  precision of results using replica_env in parallel

2006-08-29 23:14  tlaino

	* [r5342] constraint_clv.F, force_env_methods.F, force_fields.F,
	  integrator.F, particle_types.F, restraint.F: bug fix fixed atoms
	  in parallel... bug fix restraints in parallel... I will reset old
	  results for parallel execution
	  of restraints regtests after the first automatic regtester..
	  deleting a write statement from the force_fields.F file..

2006-08-29 19:52  vondele

	* [r5340] constraint_clv.F: fix bug in fixed_atoms constraint in
	  parallel for geoopt (reset 4 regtests)

2006-08-29 18:57  vondele

	* [r5339] cp2k_runs.F: fix parallel farming issue

2006-08-29 13:57  vondele

	* [r5337] cg_optimizer.F: added a few timings

2006-08-29 13:30  tlaino

	* [r5336] replica_methods.F, vibrational_analysis.F: vibrational
	  analysis works also in parallel now using replica_env.. GREAT!

2006-08-29 11:46  vondele

	* [r5335] replica_types.F: fix init bug

2006-08-29 11:01  tlaino

	* [r5334] mc_control.F, mc_ensembles.F, mc_ge_moves.F, mc_run.F:
	  removing remaining leaks in MC regtests

2006-08-29 08:49  vondele

	* [r5333] mc_control.F, mc_ge_moves.F, mc_run.F: some further
	  globenv cleaning

2006-08-29 07:50  vondele

	* [r5332] atoms_input.F, bfgs_optimizer.F, cg_optimizer.F,
	  checkpoint_handler.F, cp2k_runs.F, cp_control_utils.F,
	  dynamical_coeff_types.F, environment.F, ep_methods.F,
	  f77_interface.F, farming_methods.F, force_env_methods.F,
	  force_fields.F, geo_opt.F, gopt_f_types.F,
	  harris_metropolis_mc.F, init_extended_system_types.F,
	  input_cp2k_restarts.F, kg_environment.F, library_tests.F,
	  mc_control.F, md.F, md_energies.F, md_run.F, memory_utilities.F,
	  metadynamics.F, nhc_mapping.F, orbital_transformation_matrices.F,
	  qmmm_init.F, qs_debug.F, real_space_test.F, scf_control_types.F,
	  topology.F, topology_util.F: root_section to lowercase

2006-08-28 18:57  vondele

	* [r5331] cp2k_runs.F, cp_subsystem_methods.F, eip_environment.F,
	  fist_environment.F, kg_environment.F, mc_ensembles.F, mc_moves.F,
	  qs_environment.F, tbmd_environment.F: further globenv removal

2006-08-28 18:37  tlaino

	* [r5330] OBJECTDEFS, cp2k_runs.F, cp_control_utils.F,
	  f77_interface.F, input_constants.F, input_cp2k.F,
	  particle_types.F, qmmm_topology_util.F, vibrational_analysis.F:
	  VIBRATIONAL ANALYSIS module, to perform frequency and normal
	  modes analysis. three new regtests.
	  bug fix in qmmm_topology_util.F due to the removal of scr from
	  globenv
	  Fixed memory leaks in EP.

2006-08-28 14:59  vondele

	* [r5329] bfgs_optimizer.F, bsse.F, cg_test.F, cp2k_runs.F,
	  cp_control_utils.F, cp_subsystem_methods.F,
	  dynamical_coeff_types.F, environment.F, ep_methods.F,
	  ewald_environment_types.F, f77_interface.F, farming_methods.F,
	  fist_debug.F, fist_environment.F, fist_force.F,
	  fist_neighbor_list_control.F, force_env_methods.F,
	  force_fields.F, global_types.F, harris_metropolis_mc.F,
	  init_extended_system_types.F, input_cp2k.F, input_poisson.F,
	  kg_energy.F, kg_environment.F, kg_force.F, kg_gpw_fm_mol_utils.F,
	  kg_intra.F, kg_ppl.F, kg_scf.F, library_tests.F, mc_control.F,
	  mc_ensembles.F, mc_ge_moves.F, mc_moves.F, mc_run.F, mc_types.F,
	  md.F, md_run.F, molecular_states.F, nhc_mapping.F,
	  qmmm_gaussian_init.F, qmmm_init.F, qmmm_methods.F,
	  qmmm_per_elpot.F, qmmm_topology_util.F, qs_debug.F,
	  qs_environment.F, qs_force.F, qs_initial_guess.F,
	  qs_loc_control.F, qs_mo_types.F, qs_moments.F,
	  qs_numerical_pressure.F, qs_ot_minimizer.F, qs_scf.F,
	  qs_scf_post.F, real_space_test.F, tbmd_environment.F,
	  tbmd_neighbor_lists.F, topology.F, topology_input.F,
	  xas_methods.F, xas_tp_scf.F: remove globenv%scr

2006-08-28 07:33  jgh

	* [r5327] kg_gpw_correction.F: Remove memory leaks

2006-08-27 14:08  jgh

	* [r5326] kg_gpw_correction.F: Fixing KG_GPW input for non-GGA
	  functionals

2006-08-25 15:54  vondele

	* [r5325] qs_ot_scf.F, qs_scf.F: towards cleaning scr from globenv

2006-08-25 14:16  vondele

	* [r5324] bfgs_optimizer.F, bsse.F, cg_optimizer.F, cg_test.F,
	  colvar_methods.F, cp2k_runs.F, cp_control_utils.F,
	  cp_lbfgs_optimizer_gopt.F, cp_subsystem_methods.F,
	  eip_environment.F, eip_main.F, environment.F, ep_methods.F,
	  ep_types.F, ewald_environment_types.F, f77_interface.F,
	  farming_methods.F, fist_debug.F, fist_environment.F,
	  fist_force.F, fist_force_numer.F, fist_main.F,
	  fist_neighbor_list_control.F, force_env_methods.F,
	  force_env_types.F, force_fields.F, geo_opt.F, global_types.F,
	  harris_force.F, harris_metropolis_mc.F,
	  init_extended_system_types.F, init_extended_system_variables.F,
	  kg_energy.F, kg_environment.F, kg_force.F, kg_gpw_fm_mol_utils.F,
	  kg_intra.F, kg_main.F, kg_ppl.F, kg_scf.F, library_tests.F,
	  mc_control.F, mc_ensembles.F, mc_ge_moves.F, mc_run.F,
	  mc_types.F, md.F, md_energies.F, md_run.F, nhc_mapping.F,
	  orbital_transformation_matrices.F, qmmm_electrostatic_methods.F,
	  qmmm_gaussian_init.F, qmmm_gaussian_input.F, qmmm_init.F,
	  qmmm_topology_util.F, qs_debug.F, qs_energy.F, qs_environment.F,
	  qs_force.F, qs_initial_guess.F, qs_main.F, qs_mo_types.F,
	  qs_numerical_pressure.F, qs_ot_scf.F, qs_scf.F, qs_scf_post.F,
	  qs_wf_history_methods.F, real_space_test.F, scf_control_types.F,
	  tbmd_environment.F, tbmd_main.F, topology.F, topology_util.F,
	  xas_control.F: remove para_env from globenv

2006-08-24 19:29  vondele

	* [r5323] atoms_input.F, bfgs_optimizer.F, bsse.F, cg_optimizer.F,
	  checkpoint_handler.F, cp2k_runs.F, cp_control_utils.F,
	  cp_subsystem_methods.F, dynamical_coeff_types.F,
	  eip_environment.F, eip_main.F, environment.F, ep_methods.F,
	  ep_types.F, f77_interface.F, farming_methods.F,
	  fist_environment.F, fist_main.F, force_env_methods.F,
	  force_env_types.F, force_fields.F, geo_opt.F, global_types.F,
	  gopt_f_types.F, harris_metropolis_mc.F, hartree_local_methods.F,
	  init_extended_system_types.F, input_cp2k_restarts.F, kg_energy.F,
	  kg_environment.F, kg_main.F, library_tests.F, mc_control.F,
	  mc_run.F, md.F, md_energies.F, md_run.F, memory_utilities.F,
	  metadynamics.F, nhc_mapping.F, orbital_transformation_matrices.F,
	  qmmm_init.F, qs_debug.F, qs_environment.F, qs_main.F,
	  real_space_test.F, scf_control_types.F, tbmd_environment.F,
	  tbmd_main.F, topology.F, topology_util.F: removes input_file
	  (root_section) from globenv. Introduces some as yet unresolved
	  memory leaks in MC and EP.

2006-08-24 06:05  marcella

	* [r5322] ai_derivatives.F, ai_moments.F, qs_linres_methods.F,
	  qs_linres_nmr_atom_current.F, qs_linres_nmr_current.F,
	  qs_linres_nmr_op.F, qs_linres_nmr_shift.F, qs_operators_ao.F:
	  checking integrals for chi

2006-08-23 16:32  vondele

	* [r5321] atomic_kind_types.F, atoms_input.F, basis_set_types.F,
	  bfgs_optimizer.F, cg_optimizer.F, cg_test.F,
	  checkpoint_handler.F, cp2k_runs.F, cp_ddapc_types.F,
	  cp_lbfgs_optimizer_gopt.F, cp_subsystem_methods.F,
	  dynamical_coeff_types.F, eip_environment.F, eip_silicon.F,
	  environment.F, ep_methods.F, ewald_environment_types.F,
	  external_potential_types.F, f77_interface.F, farming_methods.F,
	  fist_debug.F, fist_environment.F, fist_force.F, fist_main.F,
	  fist_neighbor_list_control.F, fist_neighbor_lists.F,
	  fist_nonbond_force.F, force_env_methods.F, force_fields.F,
	  gaussian_gridlevels.F, global_types.F, harris_force.F,
	  harris_functional.F, harris_metropolis_mc.F,
	  init_extended_system_types.F, init_extended_system_variables.F,
	  kg_core.F, kg_energy.F, kg_environment.F, kg_force.F,
	  kg_gpw_fm_mol_utils.F, kg_intra.F, kg_main.F,
	  kg_neighbor_lists.F, kg_ppl.F, kg_scf.F, library_tests.F,
	  mc_control.F, mc_run.F, mc_types.F, md.F, md_run.F,
	  memory_utilities.F, metadynamics.F, molecular_states.F,
	  nhc_mapping.F, particle_types.F, qmmm_elpot.F,
	  qmmm_gaussian_input.F, qmmm_init.F, qmmm_per_elpot.F,
	  qmmm_topology_util.F, qs_core_energies.F, qs_core_hamiltonian.F,
	  qs_debug.F, qs_energy.F, qs_environment.F, qs_force.F,
	  qs_loc_control.F, qs_main.F, qs_mo_types.F, qs_neighbor_lists.F,
	  qs_numerical_pressure.F, qs_ot_minimizer.F, qs_ot_scf.F,
	  qs_overlap.F, qs_scf.F, qs_scf_post.F,
	  qs_semi_empirical_hamiltonian.F, real_space_test.F,
	  sparse_matrix_output.F, tbmd_energy.F, tbmd_environment.F,
	  tbmd_force.F, tbmd_hamiltonian.F, tbmd_neighbor_lists.F,
	  termination.F, topology.F, topology_gromos.F, topology_input.F,
	  topology_pdb.F, topology_psf.F, topology_util.F, topology_xyz.F:
	  towards removing para_env from globenv

2006-08-23 13:57  tlaino

	* [r5320] cp2k_runs.F, cp_ddapc.F, cp_ddapc_forces.F,
	  cp_ddapc_methods.F, cp_ddapc_types.F, input_constants.F,
	  input_cp2k.F, input_cp2k_dft.F, qmmm_init.F, qs_debug.F,
	  qs_environment.F, qs_main.F, qs_scf_post.F,
	  spherical_harmonics.F: Implicit solvation model: general
	  multipole Onsager model. Added two regtests.
	  few modification around for DDAPC charges. and few modifications
	  for the debug
	  module. regtest ok.

2006-08-23 10:22  vondele

	* [r5319] bfgs_optimizer.F, cg_optimizer.F, cg_test.F,
	  checkpoint_handler.F, cp2k_runs.F, cp_fm_diag.F,
	  cp_lbfgs_optimizer_gopt.F, cp_para_env.F, cp_para_types.F,
	  dynamical_coeff_types.F, environment.F, ep_methods.F,
	  ewald_environment_types.F, f77_interface.F, farming_methods.F,
	  fist_debug.F, fist_environment.F, fist_force.F,
	  fist_neighbor_list_control.F, fist_neighbor_lists.F,
	  fist_nonbond_force.F, force_fields.F, gaussian_gridlevels.F,
	  global_types.F, harris_force.F, harris_metropolis_mc.F,
	  init_extended_system_types.F, init_extended_system_variables.F,
	  kg_core.F, kg_energy.F, kg_environment.F, kg_force.F,
	  kg_gpw_fm_mol_utils.F, kg_intra.F, kg_ppl.F, library_tests.F,
	  mc_run.F, mc_types.F, md.F, memory_utilities.F,
	  molecular_states.F, nhc_mapping.F, particle_types.F,
	  qmmm_elpot.F, qmmm_per_elpot.F, qmmm_topology_util.F,
	  qs_core_energies.F, qs_debug.F, qs_environment.F, qs_force.F,
	  qs_mo_types.F, qs_neighbor_lists.F, qs_numerical_pressure.F,
	  qs_ot_minimizer.F, qs_ot_scf.F, real_space_test.F,
	  sparse_matrix_output.F, tbmd_energy.F, tbmd_force.F,
	  tbmd_hamiltonian.F, tbmd_neighbor_lists.F, termination.F,
	  topology.F: Get rid of group,mepos,num_pe,source,ionode in
	  globenv, use para_env instead

2006-08-23 07:05  vondele

	* [r5318] input_cp2k.F: document the FFT libs

2006-08-23 06:58  vondele

	* [r5317] input_cp2k.F, physcon.F: recover printing physcon at
	  medium level

2006-08-23 06:45  vondele

	* [r5316] atomic_kind_types.F, cp2k_runs.F, cp_output_handling.F,
	  environment.F, f77_interface.F, global_types.F, mc_control.F,
	  mc_ge_moves.F, mc_run.F: remove input_file_name from globenv, add
	  &STORE to the print section

2006-08-21 23:04  ikuo

	* [r5315] force_fields.F: Bug fix

2006-08-21 08:27  jgh

	* [r5313] OBJECTDEFS, cp_control_utils.F, input_cp2k_check.F,
	  input_cp2k_dft.F, kg_energy.F, kg_force.F, kg_gpw_correction.F,
	  kg_gpw_fm_mol_utils.F, kg_pauli_potential.F, kg_scf.F,
	  qs_force.F, qs_force_types.F, qs_overlap.F: Off molecule
	  orthogonalization potential for KG_GPW method
	  one new regtest

2006-08-20 10:36  vondele

	* [r5312] cp2k_runs.F, input_cp2k_dft.F, qs_linres_methods.F,
	  qs_linres_nmr_atom_current.F, qs_linres_nmr_current.F,
	  qs_linres_nmr_shift.F, qs_linres_nmr_utils.F, qs_linres_types.F,
	  qs_loc_control.F, qs_loc_methods.F, qs_vxc_atom.F: reprettify

2006-08-18 16:23  tlaino

	* [r5311] header.F: new banners for qm/mm and tddft avoiding the
	  problem of the cpp..

2006-08-18 16:00  marcella

	* [r5310] input_cp2k_dft.F, qs_linres_methods.F,
	  qs_linres_module.F, qs_linres_nmr_atom_current.F,
	  qs_linres_nmr_current.F, qs_linres_nmr_shift.F,
	  qs_linres_nmr_utils.F, qs_linres_types.F, qs_loc_control.F,
	  qs_loc_methods.F, qs_vxc_atom.F: ...hunting for bugs

2006-08-18 15:42  vondele

	* [r5309] ai_angmom.F, ai_derivatives.F, ai_moments.F,
	  atomic_kind_types.F, atoms_input.F, basis_set_types.F,
	  bfgs_optimizer.F, bsse.F, cell_types.F, cg_optimizer.F,
	  colvar_methods.F, colvar_types.F, constraint.F, constraint_3x3.F,
	  constraint_4x6.F, constraint_clv.F, cp2k_runs.F,
	  cp_control_utils.F, cp_ddapc.F, cp_fm_diag.F, cp_fm_types.F,
	  cp_fm_vect.F, cp_log_handling.F, cp_output_handling.F,
	  cp_sm_fm_interactions.F, cp_sm_struct.F, cube_utils.F,
	  eip_main.F, environment.F, ep_methods.F, ep_qs_methods.F,
	  ep_qs_types.F, ep_types.F, ewald_environment_types.F,
	  ewald_pw_types.F, external_potential_types.F, f77_int_low.F,
	  f77_interface.F, fist_debug.F, fist_environment.F,
	  fist_environment_types.F, fist_force.F, fist_force_numer.F,
	  fist_intra_force.F, fist_main.F, fist_neighbor_list_control.F,
	  fist_neighbor_list_types.F, fist_neighbor_lists.F,
	  fist_nonbond_env_types.F, fist_nonbond_force.F,
	  force_env_methods.F, force_env_types.F, force_field_types.F,
	  force_fields.F, gaussian_gridlevels.F, geo_opt.F, global_types.F,
	  gopt_f_types.F, harris_metropolis_mc.F, input_cp2k.F,
	  input_cp2k_check.F, input_cp2k_colvar.F, input_cp2k_dft.F,
	  input_cp2k_mm.F, input_cp2k_motion.F, input_cp2k_restarts.F,
	  input_cp2k_subsys.F, integrator.F, kg_core.F, kg_energy.F,
	  kg_environment.F, kg_gpw_collocate_den.F,
	  kg_gpw_fm_mol_methods.F, kg_gpw_fm_mol_utils.F,
	  kg_gpw_pw_env_methods.F, kg_intra.F, kg_main.F,
	  kg_rspw_methods.F, kg_scf.F, library_tests.F, machine.F,
	  manybody_potential.F, mc_control.F, mc_ensembles.F,
	  mc_ge_moves.F, mc_misc.F, mc_moves.F, mc_run.F, mc_types.F, md.F,
	  md_energies.F, md_run.F, message_passing.F,
	  molecule_kind_types.F, nddo_methods.F, nhc_mapping.F,
	  pair_potential.F, pair_potential_types.F, particle_types.F,
	  pint_methods.F, pint_types.F, preconditioner.F, pw_env_methods.F,
	  pw_grids.F, pw_spline_utils.F, pw_types.F, qmmm_gaussian_input.F,
	  qmmm_init.F, qmmm_methods.F, qmmm_per_elpot.F,
	  qs_all_potential.F, qs_collocate_density.F, qs_core_energies.F,
	  qs_core_hamiltonian.F, qs_diis.F, qs_electric_field_gradient.F,
	  qs_energy.F, qs_environment.F, qs_environment_types.F,
	  qs_force.F, qs_harmonics_atom.F, qs_initial_guess.F,
	  qs_integrate_potential.F, qs_interactions.F, qs_kpp1_env_types.F,
	  qs_ks_methods.F, qs_ks_qmmm_methods.F, qs_linres_methods.F,
	  qs_linres_nmr_atom_current.F, qs_linres_nmr_current.F,
	  qs_linres_nmr_op.F, qs_linres_nmr_shift.F, qs_linres_nmr_utils.F,
	  qs_linres_types.F, qs_loc_control.F, qs_loc_methods.F, qs_main.F,
	  qs_mo_types.F, qs_neighbor_lists.F, qs_numerical_pressure.F,
	  qs_oce_methods.F, qs_oce_types.F, qs_operators_ao.F, qs_ot_scf.F,
	  qs_overlap.F, qs_p_env_types.F, qs_rho0_ggrid.F,
	  qs_rho0_methods.F, qs_rho_atom_methods.F, qs_scf.F,
	  qs_scf_methods.F, qs_scf_post.F, qs_semi_empirical_hamiltonian.F,
	  qs_vxc_atom.F, qs_wf_history_methods.F, qs_wf_history_types.F,
	  replica_methods.F, replica_types.F, restraint.F,
	  s_square_methods.F, scf_control_types.F,
	  semi_empirical_integrals.F, semi_empirical_utils.F,
	  sparse_matrix_types.F, splines.F, spme.F, tbmd_energy.F,
	  tbmd_force.F, tbmd_hamiltonian.F, tbmd_main.F,
	  tbmd_neighbor_list_env_types.F, tbmd_neighbor_list_types.F,
	  tbmd_neighbor_lists.F, termination.F, topology.F,
	  topology_gromos.F, topology_input.F, topology_psf.F,
	  topology_types.F, topology_util.F, topology_xyz.F, util.F,
	  velocity_verlet_control.F, whittaker.F, wiener_process.F,
	  xas_control.F, xas_env_types.F, xas_methods.F, xas_tp_scf.F,
	  xc.F, xc_derivatives.F, xc_perdew86.F, xc_perdew_wang.F: prettify

2006-08-18 13:12  tlaino

	* [r5307] OBJECTDEFS, colvar_methods.F, colvar_types.F,
	  constraint_3x3.F, constraint_4x6.F, constraint_clv.F,
	  cp2k_runs.F, extended_system_types.F, f77_interface.F,
	  force_env_methods.F, force_env_types.F, fp_methods.F, fp_types.F,
	  input_cp2k_motion.F, memory_utilities.F, molecule_kind_types.F,
	  restraint.F, restraint_methods.F, restraint_types.F,
	  topology_input.F, topology_types.F, topology_util.F: Moved the
	  previous implementation of RESTRAINT to one using COLVAR..
	  restraints are
	  defined like contraints (see new regtests based on restraints).
	  Added several regtests
	  testing the different kind of restraints.
	  New definition for torsional angle that avoids the singularity at
	  pi or -pi.
	  Due to this new defition 2 regtests resetted.
	  Also the 2 regtests using restraints have been resetted due to
	  the different implementation.

2006-08-17 08:05  tlaino

	* [r5306] cp_units.F: bug fix.. undefined general unit..

2006-08-16 22:52  tlaino

	* [r5305] cp_units.F: allowing for a generic unit..

2006-08-14 15:39  tlaino

	* [r5303] input_cp2k_motion.F, input_cp2k_subsys.F, md.F, md_run.F,
	  topology.F, topology_util.F: Moving CONSTRAINTS section into
	  MOTION section.. converting corresponding regtests.. no changes
	  in results.
	  Ready to convert RESTRAINTS with the same structure of
	  CONSTRAINTS.

2006-08-14 09:57  tlaino

	* [r5301] fist_neighbor_list_types.F, fist_neighbor_lists.F: Bug
	  fix for the construction of the neighbor lists: this was an old
	  bug present
	  in the old implementation. We need to skip the the excluded atoms
	  from the neighbor
	  pairs only if they belong to the same image cell, otherwise they
	  will be a neighbor pair..
	  Resetted 24 regtests (errors in the range 10^-3 - 10^-8)...

2006-08-13 15:55  vondele

	* [r5300] fist_force_numer.F: remove double use (it is time to
	  prettify the code again)

2006-08-12 19:17  vondele

	* [r5299] constraint_3x3.F, constraint_4x6.F, constraint_clv.F,
	  ewalds.F, fist_force_numer.F, fist_neighbor_lists.F,
	  fist_nonbond_force.F, integrator.F, pw_grids.F, util.F: small
	  speedup

2006-08-12 14:22  jgh

	* [r5298] kg_scf_post.F: Fix bug in parallel execution

2006-08-12 06:49  vondele

	* [r5297] fist_neighbor_list_control.F, fist_nonbond_force.F: less
	  mystery and more speed ?!

2006-08-11 17:16  tlaino

	* [r5296] cell_types.F, fist_force_numer.F,
	  fist_neighbor_list_control.F, fist_neighbor_list_types.F,
	  fist_neighbor_lists.F, fist_nonbond_env_types.F,
	  fist_nonbond_force.F, qs_neighbor_lists.F: New algorithm for FIST
	  neighbor lists.. Memory lighter and faster. Adding JAC input file
	  to the regtest. Parallel version ok. Regtests OK!

2006-08-11 15:33  marcella

	* [r5295] cp_control_types.F, input_cp2k_dft.F,
	  qs_collocate_density.F, qs_linres_methods.F, qs_linres_module.F,
	  qs_linres_nmr_current.F, qs_linres_nmr_op.F,
	  qs_linres_nmr_shift.F, qs_linres_nmr_utils.F, qs_linres_types.F,
	  qs_loc_control.F, qs_loc_methods.F, qs_modify_pab_block.F,
	  qs_operators_ao.F, qs_rho_atom_methods.F, qs_scf_post.F,
	  qs_vxc_atom.F, xas_control.F, xas_env_types.F, xas_methods.F,
	  xas_tp_scf.F: on the way towards NMR, plus some cleaning

2006-08-11 08:37  fawzi

	* [r5293] cp_para_env.F, ep_methods.F, ep_types.F,
	  replica_methods.F: plugging leaks

2006-08-10 20:28  fawzi

	* [r5292] cp2k_runs.F, f77_int_low.F, f77_interface.F,
	  replica_types.F: bugfix mc_kg some leaks, recursive f_env dealloc
	  (ep).

2006-08-10 19:12  fawzi

	* [r5291] f77_interface.F: adding forgotten eip and tbmd in
	  f77_interface

2006-08-10 18:37  fawzi

	* [r5290] f77_interface.F: bugfix: ensure globenv presence in
	  finalize

2006-08-10 17:54  fawzi

	* [r5289] cp2k_runs.F, cp_common_uses.h, cp_control_utils.F,
	  cp_log_handling.F, cp_parser.F, environment.F, ep_methods.F,
	  f77_interface.F, global_types.F, replica_methods.F,
	  replica_types.F, timings.F: fixing f77 interface, using it also
	  in cp2k_runs.

2006-08-09 12:57  fschiff

	* [r5288] integrator.F: bug fix for nve_respa integrator (parallel
	  version)

2006-08-09 07:38  fschiff

	* [r5287] integrator.F: bug fix respa

2006-08-08 17:51  vondele

	* [r5284] cp2k.F: test

2006-08-08 10:50  fschiff

	* [r5283] atomic_kind_types.F, bsse.F, cp2k_runs.F,
	  cp_subsystem_methods.F, environment.F, ep_methods.F,
	  external_potential_types.F, f77_interface.F, fist_main.F,
	  force_env_methods.F, force_env_types.F, harris_metropolis_mc.F,
	  input_constants.F, input_cp2k.F, input_enumeration_types.F,
	  input_section_types.F, integrator.F, kg_environment.F,
	  mc_control.F, mc_ge_moves.F, mc_misc.F, mc_run.F, mc_types.F,
	  md_run.F, pint_methods.F, qmmm_init.F, qs_core_hamiltonian.F,
	  qs_environment.F, qs_integrate_potential.F, topology.F,
	  topology_util.F, velocity_verlet_control.F: RESPA: change in the
	  input structure &GLOBAL PROGRAM -> &FORCE_EVAL METHOD (see
	  regtests).
	  Two fully independent FORCE_EVAL sections can be around in the
	  input. Thus, do not directly access them from the
	  globenv%input_file, but use the force_env(section) directly.
	  force_env section now contains a flag indicating what method it
	  describes. All now incorrect uses of globenv%input_file fixed.

2006-08-08 08:37  jgh

	* [r5282] qs_integrate_potential.F: remove not allowed pointer
	  assignment

2006-08-07 15:46  ikuo

	* [r5281] restraint_methods.F: Bug fix for harmonic_eval

2006-08-06 09:44  vondele

	* [r5280] input_section_types.F: fix build

2006-08-04 16:09  fawzi

	* [r5279] input_section_types.F: corrected missing comma

2006-08-04 15:55  fawzi

	* [r5275] OBJECTDEFS, cp2k_runs.F, cp_blacs_env.F,
	  cp_cfm_basic_linalg.F, cp_cfm_types.F, cp_fm_basic_linalg.F,
	  cp_fm_cholesky.F, cp_fm_pool_types.F, cp_fm_struct.F,
	  cp_fm_types.F, cp_fm_vect.F, cp_lbfgs_optimizer_gopt.F,
	  cp_parser.F, cp_rs_pool_types.F, cp_sm_fm_interactions.F,
	  cp_sm_pool_types.F, cp_sm_struct.F, cp_units.F,
	  distribution_1d_types.F, distribution_2d_types.F, environment.F,
	  ep_methods.F, ep_qs_methods.F, ep_qs_types.F, ep_types.F,
	  f77_int_low.F, f77_interface.F, force_env_methods.F,
	  force_env_types.F, input_constants.F, input_cp2k.F,
	  input_cp2k_dft.F, input_cp2k_motion.F, input_parsing.F,
	  input_section_types.F, mc_control.F, pint_methods.F,
	  pint_types.F, pw_grids.F, pw_pool_types.F, pw_spline_utils.F,
	  qmmm_init.F, qs_core_hamiltonian.F, qs_environment_types.F,
	  qs_force.F, qs_integrate_potential.F, qs_ks_methods.F,
	  qs_ks_types.F, qs_matrix_pools.F, qs_p_env_types.F,
	  qs_wf_history_methods.F, qs_wf_history_types.F,
	  replica_methods.F, replica_types.F, xc.F, xc_derivatives.F: *
	  f77_int_low to calc forces at low level
	  * working replica_env
	  * ressurrected ep (now only at e0 level)

2006-08-04 13:29  jgh

	* [r5274] qs_overlap.F: New routine for atom overlap

2006-08-03 21:10  ikuo

	* [r5273] input_cp2k_motion.F, restraint_methods.F,
	  restraint_types.F: Add harmonic restraints

2006-08-03 14:20  jgh

	* [r5272] OBJECTDEFS, kg_force.F, kg_scf.F, qs_core_hamiltonian.F,
	  qs_force.F, qs_overlap.F, qs_scf.F, qs_scf_post.F,
	  qs_semi_empirical_hamiltonian.F, sparse_matrix_output.F: Separate
	  qs_overlap and sparse_matrix output routines

2006-08-01 21:03  ikuo

	* [r5271] force_field_types.F, force_fields.F: bug fix, change
	  multiplicity from real to integer

2006-08-01 18:01  ikuo

	* [r5270] input_cp2k_mm.F: bug fix, change multiplicity from real
	  to integer

2006-08-01 17:30  ikuo

	* [r5267] OBJECTDEFS, cp2k_runs.F, force_env_methods.F,
	  force_env_types.F, fp_methods.F, fp_types.F, input_cp2k_motion.F,
	  restraint_methods.F, restraint_types.F: add a restraint section
	  and put flexible partitionng inside the restraint section
	  no special output for the restraint section yet

2006-08-01 09:23  krack

	* [r5266] bfgs_optimizer.F: bug fix for convergence check

2006-07-29 12:35  jgh

	* [r5265] OBJECTDEFS, ai_moments.F, atomic_kind_types.F,
	  kg_energy.F, kg_gpw_fm_mol_methods.F, kg_scf.F, kg_scf_post.F,
	  qs_moments.F: Molecular dipoles and quadrupoles for KG_GPW method

2006-07-26 16:48  ikuo

	* [r5264] qs_linres_nmr_current.F, qs_tddfpt_types.F: shorten
	  subroutine name for absoft compiler

2006-07-26 10:15  vondele

	* [r5262] input_cp2k_motion.F, integrator.F,
	  velocity_verlet_control.F: Further RESPA improvements (Florian
	  Schiffmann)

2006-07-20 23:50  ikuo

	* [r5261] util.F: Fix for Intel compiler bug

2006-07-20 17:42  ikuo

	* [r5260] fist_intra_force.F, fist_nonbond_force.F,
	  kg_gpw_collocate_den.F, qs_collocate_density.F,
	  qs_core_hamiltonian.F, qs_integrate_potential.F,
	  qs_linres_nmr_current.F, qs_operators_ao.F, qs_rho0_ggrid.F,
	  xc_xbecke88.F: fix so openmp can compile

2006-07-20 14:50  krack

	* [r5259] harris_metropolis_mc.F, md.F, md_run.F, particle_types.F,
	  topology_util.F: is_fixed cleaned from particle_type; new regtest
	  H2O-fixed.inp added

2006-07-19 15:15  tlaino

	* [r5258] cp2k_runs.F, environment.F, f77_interface.F,
	  input_cp2k_check.F, input_cp2k_motion.F, input_cp2k_restarts.F,
	  input_section_types.F, integrator.F, md.F, md_run.F: bug fix for
	  the use of multiple force_eval_section.. Introducing the RESPA
	  in the NVE ensemble (by Florian Schiffmann). regtest ok!

2006-07-19 14:11  krack

	* [r5257] bfgs_optimizer.F: Fix atom constraint for BFGS geo. opt.
	  recovered. Another lost&found story.

2006-07-18 08:45  jgh

	* [r5255] qs_electric_field_gradient.F: fix memory leak

2006-07-18 06:25  tlaino

	* [r5254] atomic_kind_types.F, basis_set_types.F, bsse.F,
	  cp2k_runs.F, cp_control_utils.F, eip_environment.F, eip_main.F,
	  environment.F, ewald_environment_types.F,
	  external_potential_types.F, f77_interface.F, fist_debug.F,
	  fist_environment.F, fist_force.F, fist_main.F,
	  force_env_methods.F, force_env_types.F, geo_opt.F,
	  global_types.F, gopt_f_types.F, harris_metropolis_mc.F,
	  input_cp2k.F, input_cp2k_check.F, input_cp2k_motion.F,
	  input_cp2k_qmmm.F, input_cp2k_restarts.F, input_cp2k_subsys.F,
	  input_section_types.F, kg_energy.F, kg_environment.F, kg_force.F,
	  kg_gpw_fm_mol_utils.F, kg_main.F, kg_scf.F, library_tests.F,
	  mc_control.F, mc_ensembles.F, mc_ge_moves.F, mc_run.F, md.F,
	  md_run.F, message_passing.F, qmmm_gaussian_init.F,
	  qmmm_gaussian_input.F, qmmm_init.F, qmmm_per_elpot.F, qs_debug.F,
	  qs_environment.F, qs_initial_guess.F, qs_linres_methods.F,
	  qs_loc_control.F, qs_main.F, qs_mo_types.F, qs_ot_scf.F,
	  qs_scf.F, real_space_test.F, tbmd_energy.F, tbmd_environment.F,
	  tbmd_force.F, tbmd_main.F, topology.F, wiener_process.F,
	  xas_control.F, xas_methods.F: introducing the possibility to have
	  multiple force_eval sections in the input files.
	  preliminary setup for RESPA. regtest ok.

2006-07-17 09:50  marcella

	* [r5252] OBJECTDEFS, input_cp2k_dft.F, pw_grids.F,
	  qs_collocate_density.F, qs_core_hamiltonian.F,
	  qs_environment_types.F, qs_grid_atom.F, qs_integrate_potential.F,
	  qs_linres_nmr_atom_current.F, qs_linres_nmr_current.F,
	  qs_linres_nmr_op.F, qs_linres_nmr_shift.F, qs_linres_nmr_utils.F,
	  qs_linres_types.F, qs_neighbor_lists.F, qs_oce_types.F,
	  qs_rho_atom_methods.F, qs_rho_atom_types.F, qs_vxc_atom.F: GAPW
	  current density

2006-07-15 16:10  fawzi

	* [r5250] input_cp2k_dft.F: fixing bug (specification inconsistent
	  with default) nvar 2->3

2006-07-14 14:51  jgh

	* [r5248] kg_gpw_pw_env_methods.F: remove debug statement

2006-07-11 18:31  ikuo

	* [r5246] fist_intra_force.F, fist_nonbond_force.F: quick and dirty
	  openmp calls for fist force

2006-07-10 16:40  jgh

	* [r5245] basis_set_types.F, cp_control_types.F,
	  cp_control_utils.F, gaussian_gridlevels.F, input_cp2k_dft.F,
	  kg_gpw_collocate_den.F, kg_gpw_pw_env_methods.F,
	  qs_interactions.F: New defaults for single molecule box sizes
	  EPS_KG_GPW can be set from input
	  Reset of KG_GPW regtests

2006-07-09 12:43  jgh

	* [r5242] l_utils.F, qs_collocate_density.F,
	  qs_integrate_potential.F, qs_linres_nmr_current.F: Huge reduction
	  of memory requirements for basis sets with large l quantum number
	  'static' allocation of auxilliray arrays replaced by
	  allocation/deallocation
	  when needed
	  recalculation of index array causes some overhead

2006-07-07 15:52  jgh

	* [r5241] gaussian_gridlevels.F, pw_grids.F: Printing changes

2006-07-07 14:55  jgh

	* [r5240] cp_control_utils.F, xc_pbe.F: print out of XC references

2006-07-07 13:27  jgh

	* [r5239] gaussian_gridlevels.F: Printing of grid information
	  slightly changed

2006-07-07 12:42  jgh

	* [r5238] cp_control_types.F, cp_control_utils.F,
	  hartree_local_methods.F, input_cp2k_dft.F, pw_spline_utils.F,
	  pw_types.F, qs_electric_field_gradient.F, qs_scf_post.F: Update
	  and bug fixes for electric field gradient

2006-07-06 16:02  ikuo

	* [r5237] fist_force_numer.F: bug fix for 1-4 pv numerical

2006-07-06 15:34  ikuo

	* [r5236] fist_force_numer.F, force_fields.F, pair_potential.F: Bug
	  fix for missing 1-4 interaction in force numerics

2006-07-04 13:45  tlaino

	* [r5235] particle_types.F, topology.F, topology_util.F: index bug
	  fix.. bug fix in generate_particle_distances (now uses the
	  molecule definition)
	  and more comments on an exit error..

2006-07-01 00:19  fawzi

	* [r5234] xc_perdew_wang.F: cosmetic: nicer info printout

2006-07-01 00:00  fawzi

	* [r5233] OBJECTDEFS, input_cp2k_dft.F, xc_cs1.F, xc_cs1_new.F,
	  xc_derivatives.F, xc_exchange_gga.F, xc_exchange_gga_new.F,
	  xc_ke_gga.F, xc_ke_gga_new.F, xc_lyp.F, xc_lyp_new.F,
	  xc_perdew86.F, xc_perdew86_new.F, xc_perdew_wang.F,
	  xc_perdew_wang_new.F, xc_perdew_zunger.F, xc_perdew_zunger_new.F,
	  xc_tfw.F, xc_tfw_new.F, xc_thomas_fermi.F, xc_thomas_fermi_new.F,
	  xc_vwn.F, xc_vwn_new.F, xc_xalpha.F, xc_xalpha_new.F: added
	  scaling to PW92 (to be able to do PBE1W), removed the *_new from
	  the names of many xc modules.

2006-06-30 22:55  ikuo

	* [r5232] convert_units.F, force_field_types.F, force_fields.F,
	  mol_force.F, pair_potential.F, pair_potential_types.F,
	  qmmm_init.F, topology_gromos.F: Fixes for gromos routines

2006-06-30 21:52  krack

	* [r5231] qs_mo_types.F, qs_scf.F, qs_scf_post.F: Enable selective
	  MO printout during the SCF (EACH option)

2006-06-29 17:01  ikuo

	* [r5228] convert_units.F, cp2k_units.F, fist_force_numer.F,
	  fist_intra_force.F, force_field_types.F, force_fields.F,
	  input_constants.F, input_cp2k_mm.F, input_cp2k_subsys.F,
	  mol_force.F, topology.F, topology_gromos.F, topology_types.F,
	  topology_util.F: Energy match for bond,bends,torsion to gromos

2006-06-27 17:17  krack

	* [r5227] qs_scf.F: Use last MOs for transformation and level-shift
	  when ROKS (no OT) is restarted

2006-06-27 16:31  krack

	* [r5226] qs_scf.F: Use last MOs for transformation when ROKS (no
	  OT) is restarted

2006-06-27 15:05  krack

	* [r5225] qs_mo_types.F: Enable restart with smaller MO set

2006-06-26 23:26  ikuo

	* [r5224] convert_units.F, cp2k_units.F, force_field_types.F,
	  force_fields.F, input_cp2k_subsys.F, topology.F,
	  topology_gromos.F, topology_types.F, topology_util.F: Fixes and
	  changes to read in GROMOS topology file and coordinate.
	  Units are not correct yet....

2006-06-23 15:04  krack

	* [r5222] atomic_kind_types.F, bsse.F, input_cp2k_subsys.F: bug fix
	  for GHOST potential in connection with GAPW/all-electron (BSSE
	  calculation)
	  * GHOST potential removed for POTENTIAL keyword
	  * Now the keyword GHOST has to be added to the KIND section to
	  make all atoms
	  of that kind ghost atoms
	  * Reset of regtest inputs for BSSE due to print format change
	  (numbers are
	  still the same)
	  * Generic basis set names added as alias names in the
	  EMSL_BASIS_SETS file,
	  e.g. now 6-311++G(3df,3pd) can be specified in the input if
	  quoted:
	  BASIS_SET "6-311++G(3df,3pd)"
	  * Typo in basis set name corrected: 6-311++G3df2pd ->
	  6-311++G3df3pd

2006-06-21 20:45  ikuo

	* [r5221] OBJECTDEFS, force_field_types.F, force_fields.F,
	  input_constants.F, input_cp2k_mm.F, input_cp2k_subsys.F,
	  topology.F, topology_gromos.F, topology_psf.F: Put things in
	  place to have GROMOS support soon...

2006-06-21 12:22  marcella

	* [r5220] kg_density.F, kg_gpw_collocate_den.F,
	  qs_collocate_density.F, qs_linres_nmr_current.F,
	  qs_modify_pab_block.F, qs_rho0_ggrid.F: more generalized
	  collocation

2006-06-21 11:00  marcella

	* [r5219] OBJECTDEFS, qs_collocate_density.F,
	  qs_linres_nmr_current.F, qs_linres_nmr_shift.F,
	  qs_modify_pab_block.F: generalized collocate: general functions
	  of the primitives
	  can be defined in qs_modify_pab_block and
	  put on the grid using the same scheme adopted for tau

2006-06-19 11:59  tkuehne

	* [r5218] harris_metropolis_mc.F: Corrected output

2006-06-16 15:51  marcella

	* [r5217] ai_angmom.F, ai_derivatives.F, ai_moments.F,
	  cp_sm_fm_interactions.F, qs_all_potential.F, qs_harmonics_atom.F,
	  qs_linres_methods.F, qs_linres_nmr_current.F, qs_linres_nmr_op.F,
	  qs_linres_nmr_shift.F, qs_linres_nmr_utils.F, qs_loc_methods.F,
	  qs_localization_methods.F, qs_operators_ao.F,
	  qs_rho_atom_methods.F, qs_vxc_atom.F, sparse_matrix_types.F,
	  xas_methods.F, xas_tp_scf.F: angmom integrals : some corrections
	  nmr : in part rewritten
	  some other details and a little cleaning in the other routines

2006-06-16 08:42  tkuehne

	* [r5216] harris_metropolis_mc.F, qs_scf_post.F,
	  qs_wf_history_methods.F: harris_metropolis_mc.F: Introduction of
	  LPSC, which corrects for the phase space
	  violation due to using Langevin Dynamics. Mainly this is
	  the usual Metropolis acceptance criterion, but based on
	  what Matt calls "the difference of differences", since
	  an auxilliary Markov Chain is used in combination with
	  Langevin Dynamics.
	  qs_scf_post.F & qs_wf_history_methods.F: Minor modifications

2006-06-16 08:40  krack

	* [r5215] input_constants.F, input_cp2k_check.F, input_cp2k_dft.F:
	  shortcut BP for the Becke88/Perdew86 XC functional added for
	  convenience
	  (just to be consistent with the shortcuts of the PP library)

2006-06-14 21:01  ikuo

	* [r5214] metadynamics.F: Missing init causing problem when running
	  without "DO_HILLS"

2006-06-12 07:11  tlaino

	* [r5213] bfgs_optimizer.F, cg_optimizer.F,
	  cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F, force_field_types.F, geo_opt.F,
	  input_cp2k.F, input_cp2k_check.F, topology_psf.F,
	  topology_types.F: printing energy in geoemtry optimizer if the
	  starting geometry is yet fully converged..
	  Fixing the length of the filenames (making consistent with the
	  long_char type defined
	  in the input)

2006-06-06 13:31  vondele

	* [r5210] fist_force.F: add the derivative of the system dipole
	  (non-berry phase way) to the output

2006-06-06 12:49  marcella

	* [r5209] qs_oce_types.F: fix for large exponents in the
	  construction of the reduced 3-center lists

2006-06-06 11:23  vondele

	* [r5208] md_energies.F: standard timings

2006-06-05 16:04  mcgrath

	* [r5207] fist_environment.F, fist_environment_types.F,
	  mc_ge_moves.F, mc_misc.F: added the input into
	  fist_force_env...not sure why it wasn't done before,
	  but it makes handling the .dat file easier for MC

2006-06-03 06:29  vondele

	* [r5205] header.F: Clean format

2006-06-02 17:27  tlaino

	* [r5204] fist_intra_force.F, force_field_types.F, force_fields.F,
	  input_cp2k_mm.F, pair_potential.F, splines.F, topology_util.F:
	  Bug fix for onfo. Fully conforming amber results to FIST results.
	  introduced few
	  other tests to check that amber and fist will be compatible in
	  the future..
	  Introduced a keyword to avoid the scaling of the cutoff energy..
	  In this way amber and fist
	  give exactly the same results.A bug fix also in the
	  topology_converter.. cosmetics around..
	  reset 2 regtests.

2006-06-02 12:17  vondele

	* [r5202] topology_pdb.F, topology_psf.F: bug fix, close files

2006-06-02 11:16  jgh

	* [r5201] qs_electric_field_gradient.F: bug fix: initialization

2006-06-01 19:46  vondele

	* [r5198] atomic_kind_types.F, input_cp2k_dft.F,
	  input_cp2k_subsys.F, qs_initial_guess.F: allows for elec_conf in
	  the &KIND section to influence the atomic initial guess

2006-05-31 17:51  tlaino

	* [r5195] fist_force.F, force_fields.F, input_constants.F,
	  input_cp2k_subsys.F, pair_potential.F, topology_psf.F,
	  topology_types.F, topology_util.F: Bug fix for 1-4, 1-3 and 1-2
	  interactions..
	  Bug fix for double counting of 1-4 interactions..
	  Bug fix for spline_bond_env (1-4) generations..
	  Introduced a test used to compare the single energy contributions
	  with AMBER.
	  The energies agree 10^-6-10^-7 if the e_cutoff_coul and
	  e_cutoff_vdw is not
	  taken into account..
	  Infact AMBER defines the electrostatic and VDW potential with a
	  step at the
	  r_cutoff.. (the potential does NOT go to zero at the cutoff
	  distance)
	  Since we want a potential that is zero at the r_cutoff
	  our values will be still in agreement with the ones of AMBER
	  though not
	  numerically similar (just shifted of a fixed amount)
	  FIST and AMBER synchronized..

2006-05-31 14:26  tlaino

	* [r5194] force_env_methods.F, gopt_f_types.F: fully compatible
	  (w.r.t. translation) geometry optimizer for QM/MM runs..
	  reset regtests due to numerics..

2006-05-31 12:50  tlaino

	* [r5193] gopt_f_types.F: bug fix for geometry optimization (coming
	  up for qm/mm calculations)
	  introducing a new test_type for geometry optimizations,
	  converting the relative
	  tests (QM/MM and FIST) to this new test_type.. few resets in Fist
	  due to the new
	  spline scheme (these tests were never resetted).. few resets in
	  QM/MM due to an
	  increase of the steps of geometry optimizer..

2006-05-30 19:28  vondele

	* [r5190] cp_units.F: bug fix for access beyond last char of string

2006-05-24 20:41  tlaino

	* [r5188] fist_force.F, topology_psf.F, topology_util.F: bug fix
	  for onfo for 5 and 6 membered rings.. introducing 2 specific
	  regtests..
	  resetting loop.inp.

2006-05-19 12:37  krack

	* [r5181] cp_control_utils.F, input_cp2k_dft.F, qs_environment.F,
	  qs_force.F, scf_control_types.F: * keyword RESTRICTED removed
	  * now simply ROKS has to be specified instead of LSD + RESTRICTED
	  * DFT printout rearranged/cleaned
	  * test inputs updated due to the removal of the RESTRICTED
	  keyword

2006-05-19 10:13  tlaino

	* [r5180] OBJECTDEFS, tbmd_hamiltonian.F,
	  tbmd_neighbor_list_env_types.F, tbmd_neighbor_list_types.F,
	  tbmd_neighbor_lists.F: Splitting tbmd from the
	  fist_neighbor_list_type ..

2006-05-18 23:26  marcella

	* [r5179] harris_metropolis_mc.F, qmmm_init.F, qs_initial_guess.F,
	  qs_mo_types.F, qs_scf.F, xas_methods.F, xas_tp_scf.F: small
	  details for xas

2006-05-18 22:01  cjmundy

	* [r5178] cp2k_runs.F, force_env_methods.F, md_run.F,
	  qs_core_energies.F, qs_core_hamiltonian.F,
	  qs_environment_types.F, qs_force.F, qs_integrate_potential.F,
	  qs_ks_methods.F, qs_numerical_pressure.F, qs_scf.F: Finally
	  Jochen's Virial for LDA. Sorry for the delay.
	  
	  Things to deal with next:
	  -interesting sign in qs_force.F must be fixed
	  -GGA implementation next to come
	  -passed regtests

2006-05-17 15:47  tlaino

	* [r5177] pair_potential.F: bug fix in the sorting trick

2006-05-17 09:12  tlaino

	* [r5176] force_fields.F: fixing recursive IO

2006-05-17 08:08  tlaino

	* [r5175] force_fields.F: fixing wrong warning on torsion
	  definitions..

2006-05-17 01:12  tlaino

	* [r5174] force_field_types.F, force_fields.F, input_cp2k_mm.F,
	  manybody_potential.F, pair_potential.F, pair_potential_types.F,
	  splines.F, topology.F, topology_psf.F, topology_util.F,
	  topology_xyz.F, util.F: new linear scaling (LS) setup for FIST:
	  major rewriting for:
	  (1) spline_nonbond_env and spline_bond_env
	  (2) check_molecule (improved also the checks, introduced also a
	  check on the topology of bonds) (LS)
	  (3) the molecule exclusion list (LS)
	  (4) connectivity_pack
	  Making faster the reading of PSF and XYZ..
	  getting rid of the keyword LOW_STORAGE for the spline.. the new
	  algorithm (LS) evaluated directly
	  the only unique splines (much faster)
	  Regtest OK only numerics (10^-12) for one test (loop.inp)
	  
	  Next step neighboring lists..

2006-05-12 19:40  tlaino

	* [r5171] topology_util.F: completely new routine core
	  generate_molecule (scales linearly w.r.t. syste size) (Joost/Teo)

2006-05-12 16:26  tlaino

	* [r5170] force_field_types.F, force_fields.F, input_cp2k_mm.F,
	  manybody_potential.F, pair_potential.F: low_storage keyword for
	  splines

2006-05-12 15:32  tlaino

	* [r5169] fist_force_numer.F, fist_neighbor_list_types.F,
	  fist_neighbor_lists.F, fist_nonbond_force.F, kg_core.F,
	  kg_intra.F, particle_types.F, qs_neighbor_lists.F,
	  tbmd_neighbor_lists.F, topology_util.F: gettinig rid of the
	  exclude_vdw_index and exclude_ei_index (are just a waste of
	  memory)

2006-05-12 13:11  krack

	* [r5168] bfgs_optimizer.F: Lost trajectory printout for BFGS
	  recovered

2006-05-12 09:35  vondele

	* [r5167] basis_set_types.F, kg_environment.F, qs_environment.F:
	  more wrong formats (Vittorio Zecca)

2006-05-12 08:55  tlaino

	* [r5166] fist_force_numer.F, fist_neighbor_list_types.F,
	  fist_neighbor_lists.F, fist_nonbond_force.F, kg_core.F,
	  kg_intra.F, particle_types.F, qs_neighbor_lists.F,
	  tbmd_neighbor_lists.F, topology_util.F: new exclusion list
	  types.. (memory light version)

2006-05-12 07:57  vondele

	* [r5165] spme.F: another spme speedup

2006-05-11 20:14  vondele

	* [r5162] fist_nonbond_force.F, integrator.F: small speedup (&
	  1E-16 change in numerics for two regtests)

2006-05-11 17:39  marcella

	* [r5161] qs_loc_methods.F, qs_loc_utils.F, xas_methods.F: bug fix
	  localization with isolated system

2006-05-11 17:14  vondele

	* [r5160] force_fields.F: add forgotten file (sorry)

2006-05-11 15:33  vondele

	* [r5159] pair_potential.F: fix for few splines

2006-05-11 15:32  vondele

	* [r5158] pair_potential.F: giving a hint that spline generation is
	  taking place

2006-05-11 15:15  tlaino

	* [r5157] constraint_clv.F, fist_neighbor_list_control.F,
	  fist_neighbor_list_types.F, fist_neighbor_lists.F,
	  fist_nonbond_env_types.F, input_cp2k_subsys.F, md.F, md_run.F,
	  tbmd_neighbor_lists.F: introducing the keyword constraint_info;
	  introducing a check in the construction of the neighboring lists
	  to control that no atoms fall below the distance used for splines

2006-05-11 10:57  vondele

	* [r5156] orbital_transformation_matrices.F: fixed format (thanks
	  Vittorio Zecca)

2006-05-11 10:15  vondele

	* [r5155] fist_force_numer.F, fist_neighbor_list_control.F,
	  fist_neighbor_list_types.F, fist_nonbond_env_types.F,
	  fist_nonbond_force.F, spme.F: another round of speedups

2006-05-10 22:50  marcella

	* [r5154] topology_pdb.F: missing conversion factor

2006-05-10 20:44  vondele

	* [r5153] cell_types.F, fist_intra_force.F, fist_nonbond_force.F,
	  spme.F: two further speedups

2006-05-10 15:54  tlaino

	* [r5151] fist_force_numer.F, fist_nonbond_force.F,
	  force_field_types.F, force_fields.F, manybody_potential.F,
	  pair_potential.F, pair_potential_types.F: getting rid of the
	  comparison between strings in the potential evaluation

2006-05-10 15:08  vondele

	* [r5150] fist_intra_force.F: further speedup (make sure no
	  temporaries are generated, especially function calls)

2006-05-10 14:43  tlaino

	* [r5149] particle_types.F: bug fix

2006-05-10 13:22  vondele

	* [r5148] tbmd_neighbor_lists.F: and another one

2006-05-10 13:21  vondele

	* [r5147] tbmd_hamiltonian.F: forgot one file

2006-05-10 13:09  vondele

	* [r5146] atoms_input.F, cell_types.F, fist_force_numer.F,
	  fist_neighbor_list_control.F, fist_neighbor_lists.F,
	  fist_nonbond_force.F, kg_core.F, kg_neighbor_lists.F,
	  qs_core_energies.F, qs_neighbor_lists.F: another large FIST
	  speedup

2006-05-10 12:03  tlaino

	* [r5145] molecule_kind_types.F, topology_util.F: speeding up
	  further the topology_constraint_pack (thanks Joost)

2006-05-10 10:37  vondele

	* [r5143] topology_pdb.F: fix bug if charge/occup is not associated

2006-05-10 10:20  tlaino

	* [r5142] fist_neighbor_lists.F, force_field_types.F,
	  force_fields.F, input_cp2k_mm.F: introducing r0_nb (to have more
	  flexibility for starting systems with close contact atoms)
	  slightly modified the fist neighbouring list (light loop
	  optimization)

2006-05-10 10:16  tlaino

	* [r5141] topology_psf.F: fixing the format of the dump psf file..

2006-05-09 14:37  marcella

	* [r5136] qs_debug.F: typo in debug forces

2006-05-09 13:45  krack

	* [r5135] bfgs_optimizer.F: remove redundant printout

2006-05-09 12:44  jgh

	* [r5134] qs_electric_field_gradient.F: Bug fix: missing
	  coordinates added

2006-05-09 11:34  tlaino

	* [r5133] qs_neighbor_lists.F: speed-up FIST list builds by a
	  factor of (more than) 5 (JAC) (Joost) (teo)

2006-05-09 11:01  vondele

	* [r5132] cp_control_utils.F: fix multiple atoms per line for
	  mulliken constraint

2006-05-09 10:20  krack

	* [r5131] qs_scf.F: ROKS for semiempirical methods (SE), i.e. for
	  orthogonal basis sets in general

2006-05-09 09:34  tlaino

	* [r5130] cell_types.F, input_cp2k_subsys.F: cleanup (fixing
	  default for subcells)

2006-05-09 08:03  tlaino

	* [r5129] topology_util.F: more debug printout

2006-05-09 08:02  tlaino

	* [r5128] fist_neighbor_list_types.F: cleanup (Joost)

2006-05-08 19:58  vondele

	* [r5127] fist_neighbor_list_types.F, fist_neighbor_lists.F,
	  tbmd_neighbor_lists.F: small fist list cleanup and speedup

2006-05-08 18:56  vondele

	* [r5126] input_cp2k_dft.F: further doc fixes

2006-05-08 18:39  vondele

	* [r5125] input_cp2k_qmmm.F: further qmmm docs

2006-05-08 17:42  tlaino

	* [r5123] topology_util.F: bug fix and cleaning of not useful
	  printout (too much printout difficult even to understand)..

2006-05-08 16:15  vondele

	* [r5121] input_enumeration_types.F: allow for longer enum
	  descriptors

2006-05-08 16:11  vondele

	* [r5120] input_cp2k_qmmm.F: added docs for qmmm coupling

2006-05-08 15:48  vondele

	* [r5118] input_cp2k_dft.F: added SCF_GUESS docs

2006-05-08 15:42  krack

	* [r5116] qs_environment.F, qs_scf.F: Cholesky for ROKS

2006-05-08 15:09  vondele

	* [r5115] kg_gpw_fm_mol_utils.F, qs_initial_guess.F, qs_mo_types.F:
	  if a RESTART file is not present, fall back to SCF_GUESS ATOMIC
	  if SCF_GUESS RESTART is specified. Corrupted or invalid restarts
	  still cause an abort.

2006-05-08 14:59  marcella

	* [r5114] qs_scf_post.F: ops

2006-05-08 14:11  jgh

	* [r5113] OBJECTDEFS, input_cp2k_dft.F, pw_types.F,
	  qs_electric_field_gradient.F, qs_scf_post.F: New property: EFG,
	  not yet fully tested

2006-05-08 14:09  marcella

	* [r5112] cp_ddapc.F, hartree_local_3centers.F, qmmm_methods.F,
	  qs_environment_types.F, qs_ks_methods.F, qs_scf_post.F: periodic
	  de-coupling/re-coupling by multipole for QMMM-GAPW

2006-05-08 13:37  vondele

	* [r5111] qs_mo_methods.F, qs_scf_post.F: fixed a bug in the
	  interaction between the homos printkey, OT and forces

2006-05-08 13:15  krack

	* [r5109] cp_fm_types.F: proper index for serial run

2006-05-08 12:43  marcella

	* [r5108] qs_ks_qmmm_methods.F: fix get_qs_env call

2006-05-08 12:28  krack

	* [r5107] cp_fm_types.F, qs_environment.F, qs_scf.F: Level-shifting
	  for ROKS

2006-05-08 11:32  marcella

	* [r5106] qs_ks_methods.F, qs_ks_qmmm_methods.F: missing term in
	  the qmmm electrostatic energy with gapw

2006-05-08 11:15  tlaino

	* [r5105] fist_force_numer.F, fist_intra_force.F,
	  fist_nonbond_force.F, manybody_potential.F, pair_potential.F,
	  splines.F: getting rid of a nested function call

2006-05-07 20:32  tlaino

	* [r5104] cp_log_handling.F, qs_kpp1_env_types.F, qs_loc_control.F,
	  qs_loc_methods.F, qs_scf_post.F, topology_pdb.F, xas_control.F,
	  xas_methods.F, xc.F: fixing the length of few residual filenames
	  (left the internally generated filenames to defautl_string_length
	  while the one possibly parsed from the input file to
	  default_path_length)..
	  (thanks Axel)

2006-05-07 17:49  tlaino

	* [r5103] atomic_kind_types.F, topology_util.F: fixing performance
	  of the build-up of the exclusion list.

2006-05-07 08:58  vondele

	* [r5102] farming_methods.F, input_cp2k.F: fix farming newinput

2006-05-07 08:31  vondele

	* [r5101] splines.F: tiny speedup

2006-05-06 19:48  tlaino

	* [r5100] force_field_types.F, force_fields.F, input_cp2k_mm.F,
	  manybody_potential.F, pair_potential.F, splines.F: (1) New spline
	  implementation (light-memory and enhancing the control on the
	  accuracy of the spline generation).
	  (2) bug fix due to numerics in the IPBV potential
	  (3) cleaned the splines.F removed all unused routines
	  (4) bug fix in e_coulomb (pair_potential.F)
	  (5) setting the defaults of force_field_types directly in the
	  input
	  (6) elimination of multiple allocations of splines. Now the
	  splines allocated are UNIQUE
	  (Teo and Joost)

2006-05-05 19:12  marcella

	* [r5098] cp2k_runs.F, cp_ddapc.F, force_env_methods.F,
	  hartree_local_methods.F, qmmm_methods.F, qs_all_potential.F,
	  qs_charges_types.F, qs_core_hamiltonian.F,
	  qs_environment_methods.F, qs_interactions.F, qs_ks_methods.F,
	  qs_local_rho_types.F, qs_neighbor_lists.F, qs_oce_types.F,
	  qs_rho0_methods.F: better cutoff for the 3 center lists;
	  background charge; rho0 instead than rho_core for the qm/mm
	  interaction

2006-05-05 18:12  vondele

	* [r5097] topology_util.F: added further timings/memory checks

2006-05-04 16:23  krack

	* [r5096] atomic_kind_types.F, basis_set_types.F,
	  external_potential_types.F, qs_environment.F, qs_scf.F: *
	  Printing in qs_environment postponed, i.e. moved to the end until
	  all input
	  parameters are settled.
	  * Printout of ATOMIC KIND and BASIS SET/POTENTIAL "homogenised"
	  * qs_scf: first step for level-shift with ROKS

2006-05-04 14:39  tlaino

	* [r5095] input_cp2k_qmmm.F: getting rid of old stuff..

2006-05-04 14:17  vondele

	* [r5094] input_cp2k_dft.F, qs_loc_control.F, qs_loc_methods.F,
	  qs_localization.F, qs_localization_methods.F, qs_scf_post.F:
	  added more options to the localization keyword

2006-05-03 17:54  krack

	* [r5090] cp_control_types.F, cp_control_utils.F,
	  input_constants.F, input_cp2k_dft.F, qs_diis.F, qs_environment.F,
	  qs_force.F, qs_initial_guess.F, qs_ks_methods.F, qs_scf.F,
	  qs_scf_methods.F, qs_scf_types.F, qs_vxc_atom.F,
	  scf_control_types.F: High-spin ROKS recovered: energies and
	  forces coincide now with OT RESTRICTED
	  for doublets) and with Gaussian03 for higher multiplicities.
	  General ROKS: unfinished

2006-05-03 15:26  jgh

	* [r5089] cell_types.F: remove debug code

2006-05-03 06:43  jgh

	* [r5088] cube_utils.F, kg_gpw_pw_env_methods.F, kg_rspw_methods.F,
	  nddo_methods.F, pw_env_methods.F, pw_grid_types.F, pw_grids.F,
	  qs_collocate_density.F, qs_integrate_potential.F,
	  qs_ks_qmmm_methods.F, realspace_grid_types.F: Test for
	  orthorhombic cells in grids routines

2006-05-03 06:42  jgh

	* [r5087] cell_types.F: Bug fix: add orthorhombic to cell_clone

2006-05-02 06:26  tlaino

	* [r5086] topology_util.F: redundant logical statements

2006-05-01 22:15  ikuo

	* [r5085] fist_intra_force.F: Redundant call, save 5% for
	  fist_intra_control for large systems

2006-05-01 18:26  ikuo

	* [r5084] topology_util.F: fix for constraint pack. (thanks axel
	  and guillaume)

2006-05-01 18:15  ikuo

	* [r5082] topology_pdb.F: Change the default to something more
	  reasonable

2006-05-01 17:11  tlaino

	* [r5081] bfgs_optimizer.F: reorganizing BFGS geometry optimizer..
	  now all methods share the same routine
	  to evaluate energies and forces.. ready for general constraints..
	  reset due of numerical differences (10^-11 -> 10^-13) of few
	  regtests

2006-05-01 14:53  tlaino

	* [r5080] geo_opt.F: fix

2006-05-01 14:52  tlaino

	* [r5079] geo_opt.F: fixing memory leaks

2006-05-01 11:48  tlaino

	* [r5078] bfgs_optimizer.F, cg_optimizer.F, geo_opt.F,
	  gopt_f_types.F: reorganizing CG geometry optimizer.. no changes
	  in regtests

2006-04-30 16:40  tlaino

	* [r5077] gopt_f_types.F: no need to scale coordinates in the
	  geometry optimizer.. starting to prepare
	  everything to reorganize the geometry optimizers with
	  constraints.

2006-04-29 23:40  tlaino

	* [r5076] md_energies.F: avoiding the repetition of the first/last
	  info line during a restart in ener, traj., vel., forc., files..

2006-04-28 20:28  tlaino

	* [r5075] colvar_methods.F, colvar_types.F, input_cp2k_colvar.F,
	  molecule_kind_types.F: Bug fix in the definition of colvar
	  constraints for the number of degree
	  of freedom.. resetting relative regtests..
	  New collective variable, rotation of a bond w.r.t. another bond.

2006-04-28 19:54  tlaino

	* [r5074] constraint_clv.F, input_cp2k_subsys.F, topology_input.F,
	  topology_types.F, topology_util.F: Getting rid of the
	  EXCLUDE_CHECK keyword, you don't need to provide anymore
	  this keyword.. the check is performed automatically. optimized
	  the construction
	  of the molecule list to build the excluded lists. regtest ok!

2006-04-28 06:15  krack

	* [r5073] cp_fm_diag.F: Remove redundant printout

2006-04-27 19:36  vondele

	* [r5072] cp_fm_diag.F: restore printout

2006-04-27 08:35  vondele

	* [r5071] fist_neighbor_list_types.F, fist_neighbor_lists.F,
	  fist_nonbond_force.F, kinds.F: fist_nonbond_force.F,
	  fist_neighbor_list_types.F: speed up force_nonbond by a large
	  factor (8 times for g95, 2 times for nag).
	  fist_neighbor_lists.F, fist_neighbor_list_types.F, kinds.F:
	  remove unused cell of the fist_neighbor_node

2006-04-26 10:18  krack

	* [r5069] fist_neighbor_lists.F, kg_core.F, qs_core_energies.F,
	  qs_neighbor_lists.F, tbmd_neighbor_lists.F: bug fix in FIST and
	  TBMD neighbor lists

2006-04-26 10:13  tlaino

	* [r5068] topology_util.F: let's abort instead of continuing the
	  calculation..

2006-04-25 15:52  krack

	* [r5067] hartree_local_methods.F, qs_vxc_atom.F: Check
	  allocation/association status before DEALLOCATE
	  Cosmetics

2006-04-25 11:22  tlaino

	* [r5066] input_cp2k_qmmm.F, input_cp2k_subsys.F, qmmm_init.F:
	  Modified QM_CELL into CELL..

2006-04-25 07:39  vondele

	* [r5065] input_cp2k_motion.F: docs

2006-04-24 15:55  vondele

	* [r5064] OBJECTDEFS, beta_gamma_psi.F, cp2k_runs.F,
	  cp_output_handling.F, force_env_methods.F, force_env_types.F,
	  fp_methods.F, fp_types.F, input_cp2k_motion.F: added initial
	  implementation of flexible partitioning

2006-04-24 09:44  tlaino

	* [r5063] cell_types.F, cp_ddapc_types.F, eip_environment.F,
	  fist_environment.F, input_cp2k_qmmm.F, kg_environment.F,
	  qmmm_init.F, qs_environment.F, tbmd_environment.F, topology.F:
	  Introducing a section QM_CELL in QMMM section..modified all
	  regtests of QMMM properly.
	  no changes in regtests.

2006-04-21 17:08  tlaino

	* [r5062] topology_util.F: bug fix for introduced memory leaks..

2006-04-21 14:58  tlaino

	* [r5061] colvar_types.F, topology_input.F, topology_util.F: bug
	  fix for constraints, rewriting of the setup part.. deleted
	  completely all
	  the reordering part.. introduced the possibility to don't specify
	  a target
	  value (for all the set of same molecules the target values are
	  evaluated for
	  the first molecule of the set, and those values used for all
	  kinds..)
	  introduced a regtest to test this feature..

2006-04-21 13:44  mcgrath

	* [r5060] input_cp2k_motion.F, mc_control.F, mc_ensembles.F,
	  mc_misc.F, mc_types.F: Removed an obsolete keyword, changed it so
	  data files now append instead of replace

2006-04-21 09:15  vondele

	* [r5059] qs_core_hamiltonian.F, qs_linres_nmr_current.F,
	  qs_operators_ao.F: keep OMP running (thanks
	  Francois-Xavier.Coudert@lcp)

2006-04-21 07:30  vondele

	* [r5058] input_cp2k_colvar.F, input_cp2k_subsys.F: improve docs

2006-04-20 22:02  marcella

	* [r5057] qs_interactions.F: format

2006-04-20 20:51  marcella

	* [r5056] ai_moments.F, basis_set_types.F, cp_control_types.F,
	  cp_control_utils.F, hartree_local_3centers.F,
	  hartree_local_methods.F, input_cp2k_dft.F, qs_core_hamiltonian.F,
	  qs_interactions.F, qs_linres_methods.F, qs_linres_nmr_current.F,
	  qs_linres_nmr_op.F, qs_linres_nmr_shift.F, qs_linres_nmr_utils.F,
	  qs_neighbor_lists.F, qs_oce_methods.F, qs_oce_types.F,
	  qs_operators_ao.F, qs_rho0_methods.F, qs_rho_atom_methods.F,
	  qs_rho_methods.F, whittaker.F: bugs fixed in chi calculation
	  simple work-around to reduce memory allocations in GAPW at low
	  accuracy cost

2006-04-20 20:41  tlaino

	* [r5055] molecule_kind_types.F, topology_types.F, topology_util.F:
	  bug fix for uninitialized type.. fixing memory leaks..

2006-04-20 17:31  tlaino

	* [r5053] colvar_methods.F, colvar_types.F, constraint.F,
	  constraint_3x3.F, constraint_4x6.F, constraint_clv.F,
	  input_cp2k_subsys.F, integrator.F, molecule_kind_types.F,
	  molecule_types_new.F, nhc_mapping.F, topology_input.F,
	  topology_types.F, topology_util.F: General scheme for using
	  collective variables as constraint, based on
	  an iterative procedure, available both for NV* and NP*
	  ensembles.. added new regtests (constraint
	  angle and torsion).. resetting the regtests based on constraints
	  due to a different use
	  of the functional form of the distance..
	  Deleted the old scheme for distance constraint.. some cleaning
	  around..
	  To add a new constraint only the functional form and the
	  derivatives need to be provided
	  in colvar_methods.. no other modifications to the routines
	  constraints* need to be done..

2006-04-19 14:56  vondele

	* [r5052] cp2k_runs.F, input_keyword_types.F,
	  input_section_types.F, string_utilities.F: improved typo output
	  (ranking and limit)

2006-04-19 11:29  vondele

	* [r5051] cp_parser.F, force_fields.F: treat both '#' and '!' as
	  comment characters in the input. Being able to avoid '#' is
	  useful for cpp'ing input files with comments

2006-04-18 14:52  vondele

	* [r5049] input_cp2k_dft.F, qs_scf_post.F: enhance print key

2006-04-17 18:21  krack

	* [r5048] input_cp2k_dft.F, qs_environment.F, qs_scf.F,
	  qs_scf_methods.F, scf_control_types.F: ROKS revised and enabled
	  again; needs testing for validation.

2006-04-15 13:39  vondele

	* [r5047] machine.F: fix against non-standard system_clocks.

2006-04-14 17:26  ikuo

	* [r5046] cp_units.F, force_field_types.F, force_fields.F: Add
	  kjmol to cp_units for input parsing

2006-04-14 10:24  krack

	* [r5045] qs_ks_methods.F, qs_scf.F: disable g space mixing when
	  DIIS is active

2006-04-13 21:16  ikuo

	* [r5044] force_fields.F: Fix torsion input nmul problem
	  add regtest for FF through the input

2006-04-13 16:50  tlaino

	* [r5042] qs_scf.F: change variable name to override a compilation
	  bug in pgi 6.1.1 (cray)

2006-04-13 15:25  krack

	* [r5041] input_cp2k_dft.F, qs_environment_types.F,
	  qs_ks_methods.F, qs_scf.F, scf_control_types.F: simple g-space
	  mixing plus Kerker damping

2006-04-13 08:23  vondele

	* [r5039] input_constants.F, input_cp2k_motion.F: added some more
	  docs

2006-04-13 06:56  tlaino

	* [r5038] atomic_kind_types.F, force_fields.F: not really "bug
	  fix".. changing the behavior of get_atomic_kind: in principle
	  could create problems
	  not easily traceable

2006-04-12 16:39  krack

	* [r5033] cp_fm_types.F: line break

2006-04-12 16:08  krack

	* [r5032] qs_scf_methods.F: use (p)dsyevd for full matrices

2006-04-12 16:06  krack

	* [r5031] cp_fm_types.F: * timeset added
	  * more informative error message

2006-04-12 15:25  vondele

	* [r5030] fist_nonbond_force.F: fix fix

2006-04-12 15:23  vondele

	* [r5029] fist_nonbond_force.F: took away flops

2006-04-12 13:48  krack

	* [r5028] qs_environment.F: ROKS disabled, since the simple
	  approach doesn't work with DFT

2006-04-12 13:46  vondele

	* [r5027] force_fields.F: added sub timesets in force_field_pack

2006-04-12 10:12  vondele

	* [r5023] fist_neighbor_list_types.F, kinds.F: saves about 20% of
	  memory in Fist neighbor lists

2006-04-11 16:02  tlaino

	* [r5021] atomic_kind_types.F, force_fields.F: Bug fix in the qeff
	  part of force_fields.F
	  Making the input case insensitive in the definition of the
	  forcefield
	  Changing accordingly few input.. Charges now needs to be
	  specified in one of the many
	  possible ways.. But it must be defined anyway!

2006-04-11 15:57  krack

	* [r5019] cp_control_types.F, cp_control_utils.F, cp_fm_diag.F,
	  environment.F, header.F, input_cp2k_dft.F, qs_diis.F,
	  qs_environment.F, qs_initial_guess.F, qs_mo_types.F, qs_scf.F,
	  qs_scf_methods.F, qs_scf_post.F, qs_scf_types.F,
	  s_square_methods.F, scf_control_types.F: * Restricted open
	  Kohn-Sham (high-spin ROKS)
	  * Calculation of spin contamination adapted
	  * Unused Jacobi routines removed
	  * Cosmetics

2006-04-07 17:02  marcella

	* [r5018] qs_linres_nmr_current.F, qs_linres_nmr_op.F,
	  qs_linres_nmr_shift.F, qs_linres_nmr_utils.F, qs_operators_ao.F:
	  calculation of chi

2006-04-06 22:35  mcgrath

	* [r5016] mc_types.F: Forgot a write statement

2006-04-06 18:25  mcgrath

	* [r5015] mc_control.F, mc_ensembles.F, mc_misc.F, mc_run.F,
	  mc_types.F: Some new stuff for the GEMC that the new input
	  broke...seems to be working, but hunting down memory leaks not
	  found by g95 or valgrind

2006-04-05 16:09  marcella

	* [r5014] cp_sm_fm_interactions.F, qs_linres_nmr_current.F,
	  qs_linres_nmr_op.F, xas_methods.F, xas_tp_scf.F: sm x fm :
	  problems with antisymmetric matrix

2006-04-05 14:40  mcgrath

	* [r5013] mc_ge_moves.F: Gotten rid of the dat file in the GEMC
	  volume move

2006-04-04 19:21  mcgrath

	* [r5011] mc_moves.F: Bug fix..not all the cell info got copied
	  over

2006-04-04 17:54  cjmundy

	* [r5010] cell_types.F, ewald_pw_methods.F, ewald_pw_types.F,
	  ewalds.F, fist_debug.F, fist_environment.F, fist_force.F,
	  fist_force_numer.F, force_env_methods.F, force_env_types.F,
	  integrator.F, kg_rspw_methods.F, mc_control.F, mc_ensembles.F,
	  mc_moves.F, molecular_states.F, pme.F, pw_env_methods.F,
	  pw_grids.F, qs_energy.F, qs_force.F, qs_numerical_pressure.F,
	  spme.F: Moderate changes:
	  1) All box_change logicals now deleted. Everything is
	  handled through force_env_set_cell.
	  2) No more crazy wrting out a new input file
	  for MC. Internally performed.
	  3) cell_type no longer part of ewald_env_type
	  
	  Passed my regtests and Matthew's.

2006-04-04 16:48  tlaino

	* [r5009] atoms_input.F, input_cp2k_restarts.F, input_val_types.F,
	  molecule_kind_types.F, particle_types.F, topology_types.F,
	  topology_util.F, topology_xyz.F: Modified bondparm_factor ->
	  bondparm_factor^2; introduced a molname_generated logical
	  to allow skipping the dumping of the molname if internally
	  generated by cp2k;
	  changed also molname definition: deleted the reference to resname
	  (because restart after restart
	  was making to explode the dimension of the molname string) ; Bug
	  fix for input_val_types.F for long_char:
	  if the string read was exactly of the same dimension as
	  default_string_length was cutting the last character.
	  REGTEST OK!

2006-04-04 16:19  marcella

	* [r5007] input_cp2k_dft.F, qs_environment_types.F,
	  qs_linres_nmr_current.F, qs_linres_nmr_op.F, qs_neighbor_lists.F,
	  qs_operators_ao.F, qs_ot_eigensolver.F, xas_methods.F,
	  xas_tp_scf.F: lists with all the pairs : a-b and b-a

2006-04-04 10:40  tlaino

	* [r5006] topology.F, topology_util.F: bug fix in topology_util.F
	  (generation of bond_list), cleaning of commented (old) stuff in
	  topology.F

2006-04-03 15:53  fawzi

	* [r5005] cp_output_handling.F, input_cp2k_dft.F, md_run.F,
	  qs_scf_post.F: simple wannier total dipole

2006-03-31 20:23  mcgrath

	* [r5002] mc_ensembles.F: Parallel bug (broadcast variable before
	  using)

2006-03-31 19:16  ikuo

	* [r5001] input_section_types.F: Workaround for intel compiler
	  error on 9.0.31 and 9.0.32 when using debug

2006-03-31 13:45  vondele

	* [r5000] eip_silicon.F: avoid breaking single precision builds

2006-03-31 13:44  vondele

	* [r4999] qs_mo_methods.F: use _dp instead of D0

2006-03-31 10:56  vondele

	* [r4997] OBJECTDEFS, cp_common_uses.h, cp_ddapc.F,
	  cp_fm_basic_linalg.F, kahan_sum.F, kg_density.F, kg_scf.F,
	  kinds.F, pw_types.F, qs_collocate_density.F,
	  qs_kpp1_env_methods.F, qs_ks_methods.F, qs_rho_atom_methods.F,
	  qs_scf.F, sparse_matrix_types.F, tbmd_environment.F,
	  xas_tp_scf.F, xc.F: added accurate_sum as a way to sum a lot of
	  number without loss in precision. Based on Kahan's algorithm.
	  reset of 150 regtests.

2006-03-30 17:37  tkuehne

	* [r4996] cp2k_runs.F, eip_silicon.F, tbmd_energy.F,
	  tbmd_environment.F, tbmd_force.F, tbmd_hamiltonian.F,
	  tbmd_neighbor_list_env_types.F: EIP: Changes to make the mentally
	  ill compiler-guys from Oxford and it's idolizers happy.
	  TBMD: Changes due to the checkerboard matrix-distibution + minor
	  bugfix

2006-03-30 15:44  krack

	* [r4993] qs_rho_atom_methods.F: correct Lebedev grid check for
	  maximum angular momentum number

2006-03-30 14:53  vondele

	* [r4991] input_constants.F, input_cp2k_dft.F, preconditioner.F,
	  qs_ot.F, qs_ot_scf.F, qs_scf.F, qs_scf_post.F: added another OT
	  preconditioner (still experimental)

2006-03-30 12:07  tlaino

	* [r4987] force_env_types.F: fixing use_ref_cell and cell_ref for
	  use_qmmm in force_env_get

2006-03-30 07:36  vondele

	* [r4982] basis_set_types.F: init the name field of STOs

2006-03-30 07:17  ikuo

	* [r4981] topology.F, topology_util.F: Bug Fix: out of bound error
	  on ex_bond_list when using coords with XYZ w/o molecule info

2006-03-29 15:10  mcgrath

	* [r4980] mc_misc.F: Slightly altered regest and .dat file stuff
	  for biasing with more complex forcefields

2006-03-29 12:54  vondele

	* [r4979] input_cp2k_motion.F, input_cp2k_restarts.F: keep a
	  restart history

2006-03-29 12:21  vondele

	* [r4978] input_cp2k_restarts.F: formating

2006-03-29 10:18  marcella

	* [r4977] qs_diis.F, qs_loc_control.F, xas_methods.F, xas_tp_scf.F:
	  print statement fixed

2006-03-29 08:54  vondele

	* [r4976] termination.F: add 'WAIT' to the external control. Useful
	  if CP2K is going too fast.

2006-03-29 08:22  vondele

	* [r4975] cp_output_handling.F: cycle through a number of bak
	  files. This implementation is kind of a hack.

2006-03-29 07:14  krack

	* [r4974] harris_metropolis_mc.F: work-around for PGI compiler
	  (silly)

2006-03-28 15:25  jgh

	* [r4973] cp_control_utils.F, semi_empirical_parameters.F: PDDG/PM3
	  method debugged; Si/P/S/ parameters for AM1 fixed

2006-03-28 12:47  mcgrath

	* [r4972] mc_ge_moves.F: Forgot some write statements

2006-03-28 12:40  jgh

	* [r4970] nddo_methods.F, qs_environment.F, qs_neighbor_lists.F,
	  qs_semi_empirical_hamiltonian.F, semi_empirical_integrals.F:
	  Update and bug fix for parallel SE (still problems with Coulomb)

2006-03-27 21:32  mcgrath

	* [r4969] mc_misc.F: Slight change for KG dat files

2006-03-27 17:00  mcgrath

	* [r4968] mc_control.F, mc_ensembles.F, mc_ge_moves.F, mc_misc.F,
	  mc_moves.F, mc_types.F: Fixed a leak and had to add the print
	  level to the MC structure

2006-03-27 15:34  mcgrath

	* [r4967] mc_control.F, mc_ensembles.F, mc_ge_moves.F, mc_moves.F,
	  mc_run.F: A couple changes for creating new force_env

2006-03-27 09:55  marcella

	* [r4965] ai_angmom.F, cp_sm_fm_interactions.F, qs_ks_atom.F,
	  qs_linres_methods.F, qs_linres_nmr_op.F, qs_linres_nmr_shift.F,
	  qs_linres_nmr_utils.F, qs_operators_ao.F, sparse_matrix_types.F,
	  xas_env_types.F, xas_methods.F: changes to handle non symmetric
	  sparse matrix

2006-03-27 07:56  vondele

	* [r4964] qs_scf.F: rebuild preconditioner for selected OT cases,
	  reortho wfn for outer scf

2006-03-26 17:16  jgh

	* [r4962] cp_control_types.F, cp_control_utils.F,
	  input_constants.F, input_cp2k_dft.F, nddo_methods.F,
	  pw_env_methods.F, qs_environment.F, qs_environment_types.F,
	  qs_neighbor_lists.F, qs_semi_empirical_hamiltonian.F,
	  semi_empirical_integrals.F, semi_empirical_parameters.F,
	  semi_empirical_types.F, semi_empirical_utils.F: Deleted Ewald
	  method for semi-empirical;
	  Separated Exchange and Coulomb integrals;
	  Independent cutoff function for Coulomb integrals;
	  Added Jorgensens PDDG/PM3 parametrization

2006-03-25 12:52  vondele

	* [r4961] preconditioner.F, qs_environment_types.F,
	  qs_initial_guess.F, qs_mo_methods.F, qs_ot_eigensolver.F: further
	  make_basis cleaning (has been split), resulting in some speedup
	  and cleaner code

2006-03-24 20:50  mcgrath

	* [r4960] mc_misc.F: Small change to writing out .dat files

2006-03-24 19:13  tkuehne

	* [r4959] harris_metropolis_mc.F, qs_wf_history_methods.F: Minor
	  adaptions due my last check-in

2006-03-24 16:14  vondele

	* [r4958] qs_mo_methods.F: cleanup of make_basis, now free of
	  explicit scalapack calls

2006-03-24 16:14  vondele

	* [r4957] cp_fm_basic_linalg.F: fix bug in cp_fm_syrk

2006-03-24 12:04  vondele

	* [r4956] cp__el_name__pool_types.instantiation, cp_ddapc_types.F,
	  cp_rs_pool_types.F, dgs.F, ewald_pw_types.F, ewald_spline_util.F,
	  fist_environment.F, harris_metropolis_mc.F, input_cp2k.F,
	  kg_density.F, kg_energy.F, kg_gpw_collocate_den.F,
	  kg_gpw_pw_env_methods.F, kg_rspw_methods.F, level_shift.F,
	  library_tests.F, md_run.F, molecular_states.F, nddo_methods.F,
	  particle_types.F, pint_types.F, pme.F, pw_env_methods.F,
	  pw_grid_types.F, pw_grids.F, pw_poisson_types.F,
	  qmmm_electrostatic_methods.F, qmmm_per_elpot.F,
	  qs_collocate_density.F, qs_integrate_potential.F,
	  qs_kpp1_env_types.F, qs_linres_nmr_current.F, qs_loc_methods.F,
	  qs_rho0_ggrid.F, qs_scf_post.F, real_space_test.F,
	  realspace_grid_types.F, spme.F, topology_psf.F, topology_util.F:
	  cleaning: avoid passing large parts of the input around. In
	  particular, only pass the required bit of the print section to
	  the grid related procedures.

2006-03-24 09:47  krack

	* [r4953] bfgs_optimizer.F, cg_optimizer.F, eip_environment.F,
	  gopt_f_types.F, input_cp2k_subsys.F, kg_environment.F,
	  particle_types.F, qs_environment.F, tbmd_environment.F: printout
	  of special structure data recovered

2006-03-24 01:27  ikuo

	* [r4952] fist_force_numer.F, fist_intra_force.F: Fix bend problem
	  for linear molecules (ie CO2)
	  Debug version not yet fixed

2006-03-23 20:33  vondele

	* [r4951] input_cp2k.F: upcase some input keywords

2006-03-23 20:04  vondele

	* [r4950] gaussian_gridlevels.F, kg_environment_methods.F,
	  kg_environment_types.F, kg_gpw_pw_env_methods.F,
	  kg_gpw_pw_env_types.F, kg_rspw_methods.F, kg_rspw_types.F,
	  pw_env_methods.F, pw_env_types.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_ks_qmmm_types.F: have
	  gaussian_gridlevels retain its own printkey (no kidding)

2006-03-23 15:04  vondele

	* [r4949] distribution_2d_types.F: remove OPTIONAL as the argument
	  is not

2006-03-23 13:50  vondele

	* [r4948] input_cp2k_mm.F, input_cp2k_motion.F: doc typo

2006-03-23 13:31  vondele

	* [r4947] mod.header, sub.header: added new dates

2006-03-23 13:26  vondele

	* [r4946] molecular_states.F, qs_collocate_density.F,
	  qs_loc_methods.F, qs_scf_post.F: made interface of
	  calculate_wavefunction independent of qs_env

2006-03-23 08:36  vondele

	* [r4945] ai_derivatives.F, bessel_lib.F, bfgs_optimizer.F,
	  cell_types.F, cg_optimizer.F, colvar_methods.F, colvar_types.F,
	  constraint.F, constraint_clv.F, cp2k_runs.F, cp_control_types.F,
	  cp_control_utils.F, cp_ddapc.F, cp_ddapc_forces.F,
	  cp_subsystem_types.F, distribution_1d_types.F, eip_environment.F,
	  eip_environment_types.F, eip_main.F, environment.F,
	  force_env_methods.F, force_env_types.F, force_fields.F,
	  geo_opt.F, global_types.F, harris_functional.F,
	  harris_metropolis_mc.F, input_cp2k_eip.F, input_cp2k_mm.F,
	  input_cp2k_qmmm.F, input_cp2k_restarts.F, input_cp2k_subsys.F,
	  input_poisson.F, input_section_types.F, integrator.F,
	  kg_energy.F, library_tests.F, lowdin.F, machine.F, machine_dec.F,
	  machine_irix.F, machine_nag.F, machine_pgi.F, machine_sx.F,
	  mc_run.F, md_conserved_quantities.F, md_energies.F, md_run.F,
	  metadynamics.F, molecule_kind_types.F, molecule_types_new.F,
	  mulliken.F, nddo_methods.F, nhc_mapping.F, parallel_rng_types.F,
	  pint_types.F, pw_poisson_types.F, qs_interactions.F,
	  qs_ks_methods.F, qs_linres_methods.F, qs_linres_module.F,
	  qs_linres_nmr_current.F, qs_linres_nmr_op.F,
	  qs_linres_nmr_shift.F, qs_linres_nmr_utils.F, qs_loc_methods.F,
	  qs_mo_types.F, qs_oce_methods.F, qs_operators_ao.F,
	  qs_ot_eigensolver.F, qs_p_env_methods.F, qs_scf.F,
	  qs_scf_methods.F, qs_semi_empirical_hamiltonian.F,
	  qs_wf_history_methods.F, s_square_methods.F,
	  semi_empirical_integrals.F, sparse_matrix_types.F, topology.F,
	  topology_input.F, topology_psf.F, topology_util.F,
	  wiener_process.F, xas_env_types.F, xas_methods.F, xas_tp_scf.F:
	  prettify

2006-03-22 23:28  marcella

	* [r4943] ai_derivatives.F, qs_linres_methods.F,
	  qs_linres_module.F, qs_linres_nmr_current.F, qs_linres_nmr_op.F,
	  qs_linres_nmr_shift.F, qs_linres_nmr_utils.F, qs_operators_ao.F,
	  qs_p_env_methods.F, xas_env_types.F, xas_methods.F: bug fixed in
	  the analytic calculation of the p operator

2006-03-22 18:10  ikuo

	* [r4942] input_constants.F, input_cp2k_subsys.F, topology.F,
	  topology_input.F: Turn MOL_CHECK on as default
	  Add more descriptions for CONNECTIVITY keyword

2006-03-22 18:06  ikuo

	* [r4941] md_energies.F: Fix DCD dump on some platforms

2006-03-22 13:13  vondele

	* [r4939] input_constants.F, input_cp2k_dft.F, qs_outer_scf.F,
	  scf_control_types.F: do nothing in the other scf

2006-03-22 10:18  vondele

	* [r4937] cp2k_runs.F: use google to search the input

2006-03-21 23:35  ikuo

	* [r4934] md_energies.F: fix wrong printkey name

2006-03-21 19:20  tlaino

	* [r4933] topology_pdb.F: bug fix for element name (thanks will!)

2006-03-21 13:19  tlaino

	* [r4932] header.F: added DOI for qmmm

2006-03-21 11:45  tlaino

	* [r4931] header.F, topology.F, topology_util.F: bug fix for
	  element name -> wrong element in xyz (if element was not defined)
	  correct the reference of the qmmm paper

2006-03-21 09:23  tkuehne

	* [r4930] harris_metropolis_mc.F, input_cp2k_dft.F,
	  input_cp2k_motion.F, md.F, qs_wf_history_methods.F,
	  scf_control_types.F: Harris: FILL_WF_HISTORY & HARRIS_MAX_SCF
	  added
	  HMC: MULTIPLE_SCF added

2006-03-21 08:33  vondele

	* [r4929] xas_methods.F: fix some write statements

2006-03-20 14:26  krack

	* [r4928] environment.F, machine_nag.F: allow default_path_length
	  for cwd

2006-03-20 12:31  vondele

	* [r4927] cp2k_runs.F, input_section_types.F: improved slightly the
	  html manual

2006-03-20 12:02  vondele

	* [r4926] cp2k.F: test

2006-03-20 10:38  vondele

	* [r4923] cp2k.F: test

2006-03-19 17:04  cjmundy

	* [r4921] cell_types.F, fist_force_numer.F, pair_potential.F: Fixed
	  bug that effects DEBUG with FIST. Somehow, these routines
	  became out of sync. Needed to add an optional logical
	  "orthorhombic"
	  to init_cell. This allows us to use general routines when
	  computing
	  numerical stress.

2006-03-18 09:09  ikuo

	* [r4920] input_cp2k_restarts.F, particle_types.F, topology_util.F:
	  Remove molname from particle set

2006-03-17 18:29  marcella

	* [r4917] qs_linres_nmr_current.F, qs_linres_nmr_op.F,
	  qs_linres_nmr_shift.F: again about chi for gpw

2006-03-17 17:49  jgh

	* [r4916] OBJECTDEFS, bessel_lib.F, cp_control_utils.F, cp_ddapc.F,
	  cp_ddapc_types.F, ewald_environment_types.F, fist_environment.F,
	  input_cp2k_dft.F, input_cp2k_mm.F, input_cp2k_qmmm.F,
	  input_poisson.F, kg_environment.F, kg_rspw_methods.F, mc_misc.F,
	  pw_env_methods.F, pw_poisson_types.F, qs_environment.F,
	  qs_interactions.F: POISSON_DFT and POISSON_MM section combined to
	  section POISSON
	  -> change of input!
	  Included screening section into POISSON
	  Bug fix for Poisson solver ANALYTIC0D
	  Further improvements for SE with Ewald

2006-03-17 12:46  vondele

	* [r4914] OBJECTDEFS, cp_control_types.F, cp_control_utils.F,
	  input_constants.F, input_cp2k_dft.F, qs_energy_types.F,
	  qs_ks_methods.F, qs_outer_scf.F, qs_scf_post.F,
	  s_square_methods.F, scf_control_types.F: s2 cons added

2006-03-17 10:58  tkuehne

	* [r4913] tbmd_energy.F, tbmd_force.F: TBMD: Modifications due to
	  Juerg's change of the eigensolver interface.

2006-03-17 00:55  marcella

	* [r4912] ai_moments.F, qs_linres_nmr_current.F,
	  qs_linres_nmr_op.F, qs_linres_nmr_shift.F, qs_linres_nmr_utils.F,
	  qs_linres_types.F, qs_oce_methods.F, qs_oce_types.F,
	  qs_operators_ao.F, xas_methods.F: analytic moment operator and
	  chi for gpw (not complete yet)

2006-03-16 19:40  tkuehne

	* [r4911] input_cp2k_motion.F: HMC: Bug fix

2006-03-16 18:26  tkuehne

	* [r4910] harris_metropolis_mc.F, input_cp2k_motion.F, md.F: HMC:
	  DRLD added

2006-03-16 17:22  ikuo

	* [r4909] force_fields.F: fix input torsion

2006-03-16 00:20  ikuo

	* [r4908] topology.F, topology_psf.F: fix multiple call of PSF
	  reader and MOL_SET section

2006-03-15 23:32  marcella

	* [r4907] input_constants.F, input_cp2k_dft.F,
	  qs_linres_nmr_current.F, qs_linres_nmr_shift.F, qs_loc_methods.F,
	  qs_oce_methods.F, qs_operators_ao.F, qs_scf.F, xas_env_types.F,
	  xas_methods.F, xas_tp_scf.F: xas module reorganized, small
	  changes in linres

2006-03-15 19:51  ikuo

	* [r4905] cp2k_runs.F, input_constants.F, input_cp2k_subsys.F,
	  topology.F, topology_input.F, topology_psf.F: Compile for DEC

2006-03-15 11:20  vondele

	* [r4896] qs_scf.F: fixed write statements for outer scf

2006-03-14 21:21  ikuo

	* [r4893] particle_types.F, topology_util.F: Oops, undo of molname
	  remove from particle_set

2006-03-14 20:08  ikuo

	* [r4892] particle_types.F, topology_util.F: remove molname from
	  particle_set

2006-03-14 19:01  ikuo

	* [r4891] force_field_types.F, force_fields.F, input_cp2k_mm.F,
	  mol_force.F, pair_potential.F: fix input nonbond14, ub

2006-03-14 16:41  jgh

	* [r4890] cp_control_types.F, cp_control_utils.F, input_cp2k_dft.F,
	  nddo_methods.F, pw_poisson_types.F, qs_interactions.F,
	  qs_semi_empirical_hamiltonian.F, semi_empirical_integrals.F: SE
	  update: long range Coulomb not yet working

2006-03-14 16:29  tkuehne

	* [r4889] cp2k_runs.F, eip_main.F, harris_metropolis_mc.F,
	  input_constants.F, input_cp2k_motion.F, md.F: Integrating EIP
	  into HMC.

2006-03-14 15:04  vondele

	* [r4888] cp2k.F: date

2006-03-14 12:58  krack

	* [r4886] header.F: fix: too many continuation lines for the NAG
	  compiler

2006-03-14 12:42  vondele

	* [r4885] header.F: added the CPC & OT papers to the QS header,
	  added doi links

2006-03-14 12:13  vondele

	* [r4884] bfgs_optimizer.F, cg_optimizer.F, geo_opt.F,
	  harris_metropolis_mc.F, input_cp2k_restarts.F, kg_energy.F,
	  md_run.F: added geo opt restarts

2006-03-14 09:36  vondele

	* [r4883] harris_metropolis_mc.F, input_cp2k_motion.F,
	  input_cp2k_restarts.F, input_section_types.F, kg_energy.F, md.F,
	  md_run.F: moved &MOTION &MD &PRINT &RESTART to &MOTION &PRINT
	  &RESTART

2006-03-13 19:57  marcella

	* [r4881] qs_oce_methods.F, xas_tp_scf.F: change reallocate in
	  allocate

2006-03-13 16:46  krack

	* [r4880] dynamical_coeff_types.F, environment.F, global_types.F,
	  harris_metropolis_mc.F, init_extended_system_variables.F,
	  input_cp2k.F, library_tests.F, md.F, parallel_rng_types.F,
	  util.F: * removal of the NR random number generator (ran2,gasdev)
	  * some calls to RANDOM_NUMBER in test routines are still present,
	  but
	  could be substituted by CALL random_numbers(array,rng_stream)
	  from
	  parallel_rng_types
	  * reset of many test inputs, since all initial velocities have
	  changed
	  * some cleaning in libtests

2006-03-13 15:48  vondele

	* [r4879] md_run.F: made a subroutine md_output that groups output
	  related stuff during MD, to allow for easy timing... writing of
	  restarts during classical had better be done only once in a long
	  while

2006-03-13 15:06  vondele

	* [r4876] cp_control_utils.F: fix multiple atoms case

2006-03-13 14:54  vondele

	* [r4875] input_cp2k_dft.F: doc typo

2006-03-13 11:54  marcella

	* [r4874] qs_core_hamiltonian.F, qs_linres_methods.F,
	  qs_linres_module.F, qs_loc_methods.F, qs_mo_types.F,
	  qs_oce_methods.F, qs_ot_eigensolver.F, qs_p_env_methods.F,
	  qs_rho_methods.F, qs_scf.F, qs_scf_post.F,
	  qs_wf_history_methods.F, xas_methods.F, xas_tp_scf.F: some
	  cleaning

2006-03-13 09:09  vondele

	* [r4872] machine.F, machine_absoft.F, machine_aix.F,
	  machine_dec.F, machine_g95.F, machine_intel.F, machine_irix.F,
	  machine_nag.F, machine_pgi.F, machine_sun.F, machine_sx.F,
	  machine_t3e.F, machine_xt3.F: added a standard m_walltime that is
	  less likely to roll

2006-03-13 07:24  vondele

	* [r4871] OBJECTDEFS, input_constants.F, input_cp2k_dft.F,
	  qs_environment_methods.F, qs_environment_types.F,
	  qs_ks_methods.F, qs_ks_types.F, qs_outer_scf.F, qs_scf.F,
	  qs_scf_types.F, scf_control_types.F: added an outer scf

2006-03-12 15:12  jgh

	* [r4870] cp_control_utils.F: Explicitely refer to the different SE
	  methods, no ranges

2006-03-12 01:07  krack

	* [r4869] library_tests.F: empty if clause removed

2006-03-10 17:06  krack

	* [r4867] force_env_types.F, input_cp2k_restarts.F,
	  pw_env_methods.F: bug fix for reference cell to guarantee a clean
	  MD restart

2006-03-10 14:27  tlaino

	* [r4866] colvar_methods.F, colvar_types.F, constraint.F,
	  constraint_clv.F, cp_subsystem_methods.F, cp_subsystem_types.F,
	  eip_environment.F, fist_environment.F, force_fields.F,
	  integrator.F, kg_environment.F, metadynamics.F,
	  molecule_kind_types.F, molecule_types_new.F, nhc_mapping.F,
	  qs_environment.F, tbmd_environment.F, topology.F,
	  topology_input.F, topology_util.F: moved colvar and structures
	  internal to colvar to pointers (only allocated when used)..
	  modified the global and local structures for constraint in order
	  to have colvar related to
	  molecules to use later to evaluate constraints..
	  introduced the colvar_p_type.
	  Next thing to do a general solver for contraint equations
	  (working on it now!)

2006-03-10 12:39  krack

	* [r4865] integrator.F: forgotten debug write statement removed

2006-03-10 11:03  vondele

	* [r4864] qs_scf.F: last round of cleaning before adding new
	  functionality

2006-03-10 10:02  vondele

	* [r4863] qs_scf.F: another round of cleaning, move these parts
	  that expect a converged wavefunction out of the scf_do function
	  into scf(

2006-03-08 16:58  krack

	* [r4862] cp_parser.F, distribution_1d_types.F, environment.F,
	  harris_metropolis_mc.F, input_cp2k.F, input_cp2k_restarts.F,
	  input_cp2k_subsys.F, input_val_types.F, integrator.F,
	  library_tests.F, mc_run.F, md.F, parallel_rng_types.F,
	  pint_types.F, qs_environment.F, wiener_process.F: * RNG restart
	  via string record recovered
	  * Optionally uniform or normal Gaussian distributed random number
	  stream
	  for the parallel random number generator (RNG)
	  * Gaussian distribution for Langevin -> reset of affected regtest
	  inputs
	  * max. line length of parser set to 500 = 2*default_path_length
	  for
	  RNG record (433)
	  * libtest routine and input updated/extended
	  * writing "ES25.16" instead of "*" format for real numbers in the
	  restart

2006-03-08 16:17  vondele

	* [r4861] qs_energy.F, qs_scf.F, qs_scf_methods.F, xas_methods.F:
	  split init_scf_run in init_scf_run and init_scf_loop

2006-03-08 15:12  vondele

	* [r4860] cp_fm_diag.F: added additional test is syevd

2006-03-08 13:46  tkuehne

	* [r4859] harris_functional.F, qs_scf.F: Removal of EII_necessary
	  out of the SCF cylcle

2006-03-08 13:36  jgh

	* [r4857] qs_scf_methods.F: Simple_eigensolver: use cp_fm_syevd for
	  cases with nmo > nao/4

2006-03-08 13:35  jgh

	* [r4856] qs_interactions.F: use plane_distance

2006-03-08 13:35  jgh

	* [r4855] cell_types.F: Use older routine plane_distance, remove
	  cell_min_image_radius

2006-03-08 12:48  vondele

	* [r4854] qs_scf.F: further small layout improvements

2006-03-08 10:01  vondele

	* [r4853] harris_force.F, qs_energy.F, qs_force.F, qs_scf.F: move
	  calculate_ecore_overlap / self out of the scf

2006-03-07 19:21  vondele

	* [r4852] OBJECTDEFS, qs_initial_guess.F, qs_scf.F: give
	  calculate_first_density_matrix its own routine
	  qs_initial_guess.F.
	  Lots of further refactoring potential here ...

2006-03-07 17:50  jgh

	* [r4851] cell_types.F, input_cp2k_dft.F, mathlib.F,
	  qs_environment.F, qs_interactions.F: New input defaults for SE
	  parameters
	  Consistent calculation of interaction range
	  Reset and update all regtests

2006-03-07 17:25  tkuehne

	* [r4849] harris_metropolis_mc.F, input_cp2k_motion.F, md.F: HMC:
	  FILL_WF_HISTORY and SOFT_START options added as suggested by
	  Fawzi

2006-03-07 17:23  tkuehne

	* [r4848] qs_scf.F: Relocating the frozen density block out of the
	  SCF loop, as correctly annotated by Joost

2006-03-07 16:04  tlaino

	* [r4847] OBJECTDEFS, constraint.F, constraint_3x3.F,
	  constraint_4x6.F, constraint_clv.F, force_env_methods.F:
	  reorganization of the constraint treatment.. splitting of
	  routines in different files

2006-03-07 15:50  vondele

	* [r4846] qs_environment_methods.F, qs_scf.F, qs_scf_types.F:
	  further cleaning, making the use of scf_env a little more
	  consistent (i.e. towards the usual create/retain/release
	  touch-and-feel).

2006-03-07 09:47  jgh

	* [r4844] nddo_methods.F, qs_scf.F, qs_scf_methods.F,
	  qs_semi_empirical_hamiltonian.F, sparse_matrix_types.F,
	  tbmd_energy.F, tbmd_force.F: Semi-empirical code now fully
	  parallel

2006-03-07 09:19  tlaino

	* [r4843] input_cp2k_motion.F, metadynamics.F: Bug fix in
	  metadynamics read input section.. doesn't affect regtests.
	  deleting unused keywords in 2 regtests input files.

2006-03-07 07:43  vondele

	* [r4841] cp_common_uses.h, qs_scf.F: small changes

2006-03-06 19:29  vondele

	* [r4840] qs_scf.F: split off qs_scf_print_summary

2006-03-06 18:31  vondele

	* [r4839] qs_scf.F: another small clarification of ot

2006-03-06 17:59  vondele

	* [r4838] qs_scf.F: factor out qs_scf_loop_do_general_diag,
	  qs_scf_loop_do_special_diag , qs_scf_loop_do_ot

2006-03-06 15:10  vondele

	* [r4837] qs_scf.F: take a big blob of printing out of the scf
	  loop, move to qs_scf_loop_print

2006-03-06 14:17  vondele

	* [r4836] qs_scf.F: another round of cleaning

2006-03-06 13:15  tkuehne

	* [r4835] qs_scf.F: Minor revision

2006-03-06 11:45  vondele

	* [r4831] machine_g95.F, machine_nag.F, qs_scf.F: moves update_wfi
	  in qs_scf, the new location seems more logical. This influences
	  the extrapolation of the density matrix for the initial guess
	  during MD, but should matter very little at SCF convergence,
	  regtests typically affected by O(1E-10)-O(1E-14) (34 resets).

2006-03-06 11:11  vondele

	* [r4830] string_utilities.F: further fine tuning of typo_match

2006-03-06 10:30  marcella

	* [r4829] qs_oce_types.F: possibly wrong deallocation

2006-03-06 09:43  tkuehne

	* [r4828] eip_silicon.F: Missing DEALLOCATE added

2006-03-06 08:04  tlaino

	* [r4827] input_cp2k_subsys.F, topology_input.F, topology_util.F:
	  recovered a deprecated constrained.. All bonds involving hydrogen
	  can be constrained with the
	  &HBONDS section. Added two descriptive regtests

2006-03-06 00:22  tkuehne

	* [r4826] eip_environment.F, eip_environment_types.F,
	  eip_silicon.F: Make EIP "parallel consistent", e.g. the parallel
	  version produces the same results, since the whole calculation is
	  redundantly performed on all CPUs.

2006-03-05 21:55  gtb

	* [r4824] mc_control.F: kg biasing for mc qs

2006-03-05 13:34  vondele

	* [r4823] machine_absoft.F, machine_aix.F, machine_dec.F,
	  machine_g95.F, machine_intel.F, machine_irix.F, machine_nag.F,
	  machine_pgi.F, machine_sun.F, machine_sx.F, machine_t3e.F,
	  machine_xt3.F: shorten TRACE output line

2006-03-05 13:03  vondele

	* [r4822] qs_energy.F, qs_environment_methods.F, qs_scf.F,
	  qs_scf_methods.F: adding timeset/timestop pairs and some
	  reformatting

2006-03-05 11:33  vondele

	* [r4821] OBJECTDEFS, kg_scf.F, qs_scf.F, qs_scf_methods.F,
	  tbmd_energy.F, tbmd_force.F, xas_tp_scf.F: another round of
	  qs_scf cleaning (split off qs_scf_methods)

2006-03-05 09:45  vondele

	* [r4820] cp_control_types.F, cp_control_utils.F,
	  cp_ddapc_forces.F, input_constants.F, input_cp2k_dft.F: added a
	  constraint ddapc functional form

2006-03-04 12:09  vondele

	* [r4819] input_cp2k.F, input_cp2k_check.F: made external_file a
	  variant for restart_file_name in the &EXT_RESTART block

2006-03-04 10:25  vondele

	* [r4818] cp_ddapc_forces.F: updated some comments

2006-03-04 08:32  vondele

	* [r4817] OBJECTDEFS, atomic_charges.F, cp_ddapc.F,
	  input_cp2k_dft.F, lowdin.F, mulliken.F, qs_scf_post.F: unified
	  print of the various atomic charges

2006-03-03 20:57  tlaino

	* [r4816] cp_ddapc.F, cp_ddapc_forces.F: bug fix for forces ddapc
	  restraint.. reset regtest

2006-03-03 19:14  tlaino

	* [r4815] cp_ddapc.F: removing a write statement

2006-03-03 18:56  tlaino

	* [r4814] cp_ddapc.F, input_cp2k_dft.F, qs_ks_methods.F: bug fix
	  for energy definition in DDAPC restraint (thanx Joost)..
	  resetting regtest
	  moving the section involving ddapc to "normal" section and
	  explicitely defining a print_key
	  section for controlling otuput

2006-03-03 15:05  vondele

	* [r4813] string_utilities.F: better bug fix

2006-03-03 15:03  vondele

	* [r4812] string_utilities.F: bug fix

2006-03-03 14:35  tlaino

	* [r4811] cp_control_types.F, cp_ddapc.F, cp_ddapc_forces.F,
	  cp_ddapc_types.F, input_cp2k_dft.F, qs_ks_methods.F: Activated
	  the restraint on DDAPC inserted also a regtest testing the new
	  feature

2006-03-03 13:18  vondele

	* [r4810] OBJECTDEFS, cp_keywords.F: remove unused cp_keywords.F

2006-03-03 08:45  tkuehne

	* [r4809] input_cp2k_eip.F: Copy & Paste Error

2006-03-02 22:04  tkuehne

	* [r4808] OBJECTDEFS, cp2k_runs.F, eip_environment.F,
	  eip_environment_types.F, eip_main.F, eip_silicon.F,
	  environment.F, force_env_methods.F, force_env_types.F,
	  harris_metropolis_mc.F, input_constants.F, input_cp2k.F,
	  input_cp2k_eip.F, input_cp2k_motion.F, input_cp2k_tbmd.F,
	  md_conserved_quantities.F, md_run.F, tbmd_energy.F,
	  tbmd_environment.F, tbmd_environment_types.F, tbmd_force.F: Minor
	  changes on HMC & TBMD + EIP

2006-03-02 20:55  vondele

	* [r4807] cg_optimizer.F, colvar_methods.F, colvar_types.F,
	  constraint.F, cp2k_runs.F, cp_control_types.F,
	  cp_control_utils.F, cp_ddapc.F, cp_error_handling.F,
	  cp_fm_diag.F, fft_tools.F, fist_neighbor_lists.F, geo_opt.F,
	  glob_matching.F, gopt_f_types.F, input_cp2k.F,
	  input_cp2k_check.F, input_cp2k_colvar.F, input_cp2k_dft.F,
	  input_cp2k_restarts.F, input_keyword_types.F, input_parsing.F,
	  input_section_types.F, input_val_types.F, kg_core.F,
	  kg_environment.F, kg_neighbor_lists.F, md_run.F,
	  message_passing.F, metadynamics.F, metadynamics_types.F,
	  pint_methods.F, pw_grids.F, qmmm_init.F, qs_core_energies.F,
	  qs_ks_methods.F, qs_linres_nmr_current.F, qs_linres_nmr_op.F,
	  qs_linres_nmr_shift.F, qs_linres_nmr_utils.F,
	  qs_neighbor_lists.F, qs_scf.F, string_utilities.F, tbmd_force.F,
	  tbmd_neighbor_lists.F, topology.F, topology_input.F,
	  topology_pdb.F, topology_psf.F, xc_exchange_gga_new.F,
	  xc_ke_gga_new.F: prettify

2006-03-02 20:38  vondele

	* [r4806] input_cp2k.F, input_cp2k_check.F, input_parsing.F: some
	  additional timeset/timestop's

2006-03-02 20:25  vondele

	* [r4805] topology_util.F: typo

2006-03-02 20:15  vondele

	* [r4804] bfgs_optimizer.F, cg_optimizer.F, fist_environment.F,
	  fist_force.F, fist_neighbor_lists.F, force_fields.F, geo_opt.F,
	  harris_metropolis_mc.F, kg_energy.F, kg_environment.F,
	  kg_force.F, kg_neighbor_lists.F, kg_ppl.F, kg_scf.F, md_run.F,
	  qmmm_topology_util.F, qs_core_hamiltonian.F, qs_energy.F,
	  qs_environment.F, qs_force.F, qs_neighbor_lists.F, qs_overlap.F,
	  topology.F, topology_input.F, topology_pdb.F, topology_psf.F,
	  topology_util.F, topology_xyz.F, xas_tp_scf.F: cleanup, getting
	  rid of checkpoint_handler

2006-03-02 19:20  vondele

	* [r4803] qs_scf.F: some cleaning

2006-03-02 17:26  jgh

	* [r4801] kg_gpw_pw_env_methods.F: Test for semi-empiric not EWALD
	  within SE

2006-03-02 14:24  tlaino

	* [r4800] colvar_types.F, cp_ddapc.F, fist_environment.F,
	  input_cp2k_subsys.F, kg_environment.F, qs_environment.F,
	  tbmd_environment.F, topology.F, topology_input.F: Another little
	  step towards a more logical setup for CONSTRAINTS.. changing the
	  old syntax
	  now constraint of distances, and etc. are accessed only through
	  the collective variables (COLVAR)
	  definition. bug fix for printing in cp_ddapc.F

2006-03-02 12:27  vondele

	* [r4799] cp_control_types.F, cp_control_utils.F, cp_ddapc.F,
	  input_cp2k_dft.F, qs_energy_types.F, qs_ks_methods.F: first
	  version of a framework for ddapc restraints.

2006-03-02 11:26  tlaino

	* [r4798] cp_error_handling.F: bug fix

2006-03-02 09:02  vondele

	* [r4797] input_cp2k_dft.F: lowdin only at high print levels

2006-03-01 13:19  tlaino

	* [r4796] cg_optimizer.F,
	  cp_lbfgs_optimizer__nametype1_.instantiation,
	  cp_lbfgs_optimizer_gopt.F, geo_opt.F, gopt_f_types.F:
	  reorganizing the three geometry optimizer..

2006-03-01 11:19  vondele

	* [r4795] glob_matching.F, input_parsing.F, string_utilities.F:
	  spell checker refinements and bug fixes

2006-02-28 13:17  vondele

	* [r4794] OBJECTDEFS, cp2k_runs.F, cp_error_handling.F,
	  glob_matching.F, input_enumeration_types.F,
	  input_keyword_types.F, input_parsing.F, input_section_types.F,
	  string_utilities.F: added spell checker (thanks Teo).

2006-02-28 09:20  vondele

	* [r4793] fft_tools.F: use FFTW definition of number of flops
	  (log_2 instead of log)

2006-02-27 16:36  tlaino

	* [r4792] cp_ddapc.F, qmmm_init.F, qs_environment_types.F: bug fix
	  NONE coupling (QMMM) + PERIODIC keyword. new regtest

2006-02-27 10:37  tlaino

	* [r4791] input_cp2k.F, qs_scf_post.F: ops.. real bug fix for
	  dipole.. and deleting the RESTART keyword from GLOBAL section.
	  not used anymore!

2006-02-27 09:38  tlaino

	* [r4790] qs_scf_post.F: bug fix for uninitialized variable in
	  calc_dipole

2006-02-26 10:34  fawzi

	* [r4789] pint_methods.F: oops forgotten to add...

2006-02-25 21:38  fawzi

	* [r4788] OBJECTDEFS, cp2k.F, cp2k_runs.F, cp_para_env.F,
	  cp_parser.F, f77_int_low.F, f77_interface.F, input_constants.F,
	  input_cp2k_check.F, input_cp2k_motion.F, input_parsing.F,
	  input_val_types.F, parallel_rng_types.F, pint_types.F,
	  qs_scf_post.F, replica_methods.F, replica_types.F, util.F: *
	  better handling if incompatible (old) inputs
	  * path integral (not yet fully there)

2006-02-25 14:24  jgh

	* [r4787] cell_types.F, pw_grids.F, pw_poisson_types.F: Correct(?)
	  cutoff to N for non-orthorhombic cells

2006-02-25 14:23  jgh

	* [r4786] xc_exchange_gga_new.F: replace dlog and dexp

2006-02-25 14:23  jgh

	* [r4785] lib/fftmkl_lib.F: towards the FFT MKL interface

2006-02-24 22:22  mcgrath

	* [r4784] mc_ge_moves.F: Bug with pointers that weren't referenced
	  in GEMC

2006-02-24 21:50  krack

	* [r4783] fist_force_numer.F, fist_neighbor_lists.F,
	  input_cp2k_mm.F, kg_core.F, kg_neighbor_lists.F,
	  qs_core_energies.F, qs_neighbor_lists.F, tbmd_neighbor_lists.F:
	  Bug fix for PERIODIC NONE also for FIST, KG, and TBMD
	  Printing of MM neighbor list like for QS

2006-02-24 20:33  tlaino

	* [r4782] cp_parser.F, input_val_types.F: fixing backslash for PGI
	  compiler

2006-02-24 20:23  vondele

	* [r4781] lowdin.F: also get the LDA case right

2006-02-24 20:03  tlaino

	* [r4780] input_val_types.F: writing 8 instead of 10 integers per
	  line in dumped input file/ restart file

2006-02-24 16:19  marcella

	* [r4779] OBJECTDEFS, qs_linres_nmr_current.F, qs_linres_nmr_op.F,
	  qs_linres_nmr_shift.F, qs_linres_nmr_utils.F, qs_linres_types.F,
	  qs_mo_types.F, xas_methods.F, xas_tp_scf.F: current density on
	  the pw grid
	  nmr shift in gpw, the g=0 component is still missing
	  restart lsd from lda

2006-02-24 15:56  vondele

	* [r4778] md_run.F: add some version info the the restart file
	  (this might be useful later)

2006-02-24 14:56  vondele

	* [r4777] cp2k_runs.F, input_cp2k_check.F: try to fail more
	  gracefully upon external restart format differences

2006-02-24 11:17  krack

	* [r4776] input_cp2k_dft.F, kg_neighbor_lists.F,
	  qs_core_energies.F, qs_neighbor_lists.F: * Bug fix for PERIODIC
	  NONE
	  * Full QS neighbor list printing recovered (parallel output)
	  * GAPW neighbor list print keys added
	  * Reset for all QMMM/QS regtest inputs
	  * Subcell bug fix for general (non-orthorhombic) cells also
	  introduced in the QS neighbor list (FIST was already fixed)

2006-02-24 09:36  vondele

	* [r4775] md_run.F: if external control forces an exit, do not
	  append to trajectories of write MD restarts

2006-02-22 20:28  vondele

	* [r4774] input_cp2k_dft.F: more input doc

2006-02-22 20:16  vondele

	* [r4773] input_cp2k_dft.F: input docs

2006-02-22 14:55  vondele

	* [r4772] OBJECTDEFS, cp_fm_diag.F, input_cp2k_dft.F, lowdin.F,
	  qs_scf_post.F: lowdin charges

2006-02-22 14:08  jgh

	* [r4770] input_cp2k_dft.F, mc_coordinates.F, mc_ge_moves.F,
	  mc_moves.F, message_passing.F, xc_ke_gga_new.F: Make code single
	  precision ready (check random number generators!)

2006-02-22 14:02  tlaino

	* [r4769] input_cp2k_motion.F: bug fix in the manual for
	  metadynamics

2006-02-22 11:06  tlaino

	* [r4768] OBJECTDEFS, input_cp2k_restarts.F, integrator.F,
	  transformations.F: tiny bug dix in restart (no effects at all)..
	  moving the trasnformation.F file to the attic (it was not used
	  all around)

2006-02-22 10:13  vondele

	* [r4766] cp_fm_diag.F, qs_scf.F: switch cp_fm_power to use syevd

2006-02-22 09:18  jgh

	* [r4765] lib/mltfftsg_tools.F: Making code NAG -nan save

2006-02-22 07:46  tlaino

	* [r4764] input_cp2k_restarts.F: ops.. this is correct!

2006-02-22 07:44  tlaino

	* [r4763] colvar_methods.F, colvar_types.F, input_cp2k.F,
	  input_cp2k_check.F, input_cp2k_colvar.F, input_cp2k_motion.F,
	  input_cp2k_restarts.F, metadynamics.F, metadynamics_types.F:
	  re-organized metadynamics module. Using the same layout restart
	  as the rest of cp2k,
	  both for extended langrange and standard metadynamics.
	  Added more regtests testig the several restart features.
	  Bug fix in restart for coordinates (now really using long_char
	  type).
	  Bug fix while updating restarts in linked list access. no
	  differences in regtests with NAG compiler

2006-02-21 16:55  jgh

	* [r4761] lib/mltfftsg.F, lib/mltfftsg_tools.F: Bug fixes for
	  __FFTSGL code

2006-02-21 16:19  jgh

	* [r4760] constraint.F: Remove debug code

2006-02-21 16:08  jgh

	* [r4759] constraint.F, fft_tools.F, lib/ctrig.F, lib/fast.F,
	  lib/fftpre.F, lib/fftrot.F, lib/mltfftsg.F, lib/mltfftsg_tools.F:
	  A bug fix - size of scrtach array
	  single precision FFT version

2006-02-21 12:20  jgh

	* [r4757] fft_tools.F: Bug fix serial version

2006-02-21 11:18  jgh

	* [r4756] fft_tools.F: Better and correct handling of extreme
	  parallel cases

2006-02-21 09:19  tlaino

	* [r4755] tbmd_force.F: using shorter names

2006-02-20 19:04  tlaino

	* [r4754] cp_linked_list_3d_r.F,
	  cp_linked_list__nametype1_.template, cp_linked_list_char.F,
	  cp_linked_list_fm.F, cp_linked_list_int.F,
	  cp_linked_list_logical.F, cp_linked_list_pw.F,
	  cp_linked_list_real.F, cp_linked_list_rs.F, cp_linked_list_sm.F,
	  cp_linked_list_val.F, cp_linked_list_xc_deriv.F,
	  cp_output_handling.F, input_parsing.F, input_val_types.F: fixing
	  uninitialized variable for long_char type and a bug fix in
	  _get_rest of the linked list

2006-02-20 14:08  tlaino

	* [r4753] fft_tools.F: zeroing cmplx

2006-02-20 13:48  tlaino

	* [r4752] fft_tools.F: zeroing only when it's really needed

2006-02-20 09:55  vondele

	* [r4748] input_cp2k_dft.F, qs_mo_methods.F, qs_scf.F: added print
	  key mo_magnitude

2006-02-20 08:33  tlaino

	* [r4747] fft_tools.F: bug fix for FFT (new interface) coming out
	  when processes have no g-vector (ngpts_cut_local = 0)

2006-02-19 20:32  tlaino

	* [r4745] input_cp2k_qmmm.F, input_cp2k_restarts.F,
	  input_val_types.F: Fixing the mismatching of the echoed input and
	  input. Using list-directed IO to print numbers
	  in the echoed and in the restart file. Resetting corresponding
	  regtests

2006-02-18 17:47  tlaino

	* [r4744] cp_control_types.F, cp_control_utils.F: Some cleaning

2006-02-17 22:02  vondele

	* [r4743] cp2k.F: test

2006-02-17 17:41  jgh

	* [r4741] lib/fft_lib.F: Protect FFT calls in case of zero length
	  and/or transforms

2006-02-17 10:25  vondele

	* [r4740] OBJECTDEFS, f77_blas.F, f77_blas_extra.F,
	  f77_blas_generic.F, f77_blas_netlib.F, f77_blas_poison.F: added
	  standard and generic interfaces to BLAS. USE f77_blas will
	  provide all of these. I.e. BL_COPY will now resolve to
	  DCOPY,SCOPY,ZCOPY,CCOPY,DSCOPY,SDCOPY,ZCCOPY,CZCOPY.

2006-02-17 10:19  vondele

	* [r4739] input_cp2k.F: small input documentation patch

2006-02-17 10:04  tlaino

	* [r4738] input_cp2k_restarts.F, topology_pdb.F, topology_psf.F:
	  qmmm restart bug fix for labels..

2006-02-17 07:52  vondele

	* [r4736] colvar_methods.F, ewald_environment_types.F, fft_tools.F,
	  fist_environment.F, fist_neighbor_lists.F, input_cp2k_dft.F,
	  input_cp2k_restarts.F, input_section_types.F, mc_control.F,
	  mc_ge_moves.F, mc_moves.F, md_energies.F, message_passing.F,
	  particle_types.F, qs_collocate_density.F,
	  qs_environment_methods.F, qs_linres_methods.F,
	  qs_linres_nmr_current.F, qs_linres_nmr_utils.F, qs_loc_methods.F,
	  qs_scf_post.F, realspace_grid_types.F, sparse_matrix_types.F,
	  tbmd_energy.F, tbmd_force.F, tbmd_hamiltonian.F,
	  tbmd_neighbor_lists.F, topology_pdb.F, xas_methods.F,
	  xas_tp_scf.F: prettify

2006-02-17 00:42  cjmundy

	* [r4735] cp_output_handling.F, fist_environment.F,
	  input_cp2k_motion.F, md_energies.F, particle_types.F,
	  xas_tp_scf.F: *Fixed some print keys for writing through
	  md_energies.F
	  *Fixed compile time failure for xas_tp_scf.F. Blessed is the DEC

2006-02-16 20:10  vondele

	* [r4732] input_cp2k_dft.F: mulliken

2006-02-16 19:20  mcgrath

	* [r4731] input_constants.F, mc_control.F, mc_ge_moves.F,
	  mc_moves.F: Trying to get KG biasing working with QS...

2006-02-16 18:55  mcgrath

	* [r4730] qs_scf.F: Small bugfix for SILENT runs

2006-02-16 14:06  vondele

	* [r4729] cp2k_runs.F, cp_error_handling.F, cp_log_handling.F,
	  environment.F, input_parsing.F: Clean up the output in case of an
	  error in the input. The input description won't be printed
	  anymore, a link to the webpage is given instead.

2006-02-16 10:16  vondele

	* [r4728] lib/fftw2_lib.F: explicitly include the fftw_f77.i file,
	  as it is not installed with fftw2, and can only be found in the
	  build directories, which might not be present

2006-02-16 08:57  krack

	* [r4727] input_cp2k.F, kinds.F: default printout of
	  BASIC_DATA_TYPES and PHYSCON disabled; minor adjust in format

2006-02-15 16:20  jgh

	* [r4725] environment.F, fft_tools.F, input_cp2k.F,
	  message_passing.F: New keyword ALLTOALL_SGL : allows for reduced
	  precision communication

2006-02-15 10:05  vondele

	* [r4722] cp2k.F: test

2006-02-15 09:55  vondele

	* [r4721] cp2k.F: test

2006-02-15 09:26  jgh

	* [r4718] OBJECTDEFS, environment.F, fft_tools.F, fftessl_lib.F,
	  fftsg_lib.F, fftsgi_lib.F, fftw_lib.F, lib/fft_lib.F,
	  lib/fftacml_lib.F, lib/fftessl_lib.F, lib/fftmkl_lib.F,
	  lib/fftsci_lib.F, lib/fftsg_lib.F, lib/fftstp.F, lib/fftw2_lib.F,
	  lib/fftw3_lib.F, library_tests.F, message_passing.F,
	  parallel_include.F, pw_types.F: New Interface for FFT Libraries
	  - creates a F77 type library in "lib"
	  - supported libraries:
	  Goedecker : default
	  FFTW2 : needs path to include file!
	  FFTW3 : needs path to include file! (only FFTW2 or FFTW3 can be
	  used - conflicts)
	  ACML : seems only to work for serial jobs, unknown bug for
	  parallel
	  ESSL :
	  MKL and SCILIB : only stubbs at the moment
	  - Makefile has been changed!
	  - reset of some regtests, very small differences in energy

2006-02-15 00:42  marcella

	* [r4717] qs_linres_nmr_utils.F: erase dbg write

2006-02-15 00:38  marcella

	* [r4716] input_cp2k_dft.F, qs_linres_methods.F,
	  qs_linres_module.F, qs_linres_nmr_current.F,
	  qs_linres_nmr_utils.F, qs_linres_types.F, qs_loc_control.F,
	  qs_loc_methods.F, qs_scf_post.F, xas_control.F, xas_methods.F,
	  xas_tp_scf.F: bug fix, print gpw current, nmr variables

2006-02-15 00:01  tlaino

	* [r4715] input_section_types.F: speed-up of the dump vals_write

2006-02-14 19:22  tlaino

	* [r4714] input_cp2k_restarts.F: speeding-up also the dumping of
	  rngs..

2006-02-14 16:05  tlaino

	* [r4713] input_cp2k_restarts.F, input_section_types.F: another
	  little problem with format in dumping restart file
	  avoiding the writing of RNG info if not required

2006-02-14 15:45  tlaino

	* [r4712] pw_pool_types.F: ops... recoverign old pw_pool_types..

2006-02-14 15:43  tlaino

	* [r4711] input_section_types.F, pw_pool_types.F: tiny bug fix for
	  format

2006-02-14 14:21  krack

	* [r4710] input_cp2k_restarts.F: bug fix: IF block bypassing an
	  mp_sum removed

2006-02-14 10:47  tlaino

	* [r4709] input_cp2k_restarts.F: New routines (faster) to dump
	  coordinates and velocities in the restart file

2006-02-14 08:17  vondele

	* [r4708] distribution_methods.F, input_cp2k.F: one more step
	  towards no localLog files at MEDIUM

2006-02-14 07:55  vondele

	* [r4707] distribution_methods.F, input_cp2k.F: towards getting no
	  localLog files below IOLEVEL HIGH

2006-02-13 16:04  vondele

	* [r4702] qmmm_init.F, qs_environment_methods.F: make the qm
	  neighborhoodlist non-periodic (for qmmm)

2006-02-13 14:46  vondele

	* [r4701] cell_types.F: rename read_cell_new into read_cell

2006-02-13 14:11  vondele

	* [r4700] cell_types.F, qmmm_init.F: remove init_qmmm_cell

2006-02-13 11:28  tlaino

	* [r4699] OBJECTDEFS, atom_module.F, atom_types.F, atom_util.F,
	  cp2k_runs.F, environment.F, header.F, input_constants.F,
	  radial_grids.F, radial_operators.F, radial_poisson.F,
	  radial_solver.F, radial_util.F: Getting rid of ATOM module

2006-02-13 08:43  tlaino

	* [r4698] colvar_methods.F, colvar_types.F, cp_subsystem_methods.F,
	  fist_environment.F, input_cp2k_colvar.F, kg_environment.F,
	  metadynamics.F, qs_environment.F, tbmd_environment.F: new
	  collective variable distance plane-point.. Implemented also the
	  angle (was not implemented)

2006-02-10 16:21  tkuehne

	* [r4695] tbmd_energy.F, tbmd_force.F, tbmd_hamiltonian.F: TBMD: A
	  subtle change

2006-02-10 12:32  tkuehne

	* [r4694] sparse_matrix_types.F, tbmd_force.F, tbmd_hamiltonian.F:
	  TBMD: Things are getting better

2006-02-10 09:44  tkuehne

	* [r4693] tbmd_energy.F, tbmd_force.F: TBMD: Kinetic energy
	  calculation

2006-02-09 18:46  tkuehne

	* [r4692] sparse_matrix_types.F, tbmd_hamiltonian.F: TBMD:
	  Debugging

2006-02-09 18:25  fawzi

	* [r4691] input_cp2k.F: oops

2006-02-09 17:47  fawzi

	* [r4690] input_cp2k.F, input_cp2k_motion.F, input_cp2k_restarts.F,
	  md_environment_types.F: removed required from LD_STEPS
	  now HMC section does not "appear" in the restart if not needed

2006-02-09 13:52  tkuehne

	* [r4689] input_cp2k_tbmd.F, tbmd_energy.F, tbmd_force.F: TBMD:
	  Print functions for the sparsity pattern of the H-Matrix and it's
	  derivatives

2006-02-09 13:51  tkuehne

	* [r4688] tbmd_hamiltonian.F, tbmd_neighbor_lists.F: TBMD: Bug
	  fixes - Much better now, but still wrong.

2006-02-09 13:49  tkuehne

	* [r4687] fist_neighbor_lists.F: Bug fix in the FIST neighbor-list
	  output

2006-02-08 18:44  tkuehne

	* [r4686] tbmd_neighbor_lists.F: TBMD: Debugging of the tbmd
	  neighbor-list

2006-02-08 14:37  tkuehne

	* [r4685] tbmd_energy.F, tbmd_force.F, tbmd_hamiltonian.F: TBMD:
	  Quick & Dirty printing routines. For debugging purposes only!

2006-02-08 10:19  tkuehne

	* [r4684] fist_neighbor_lists.F, input_cp2k_tbmd.F, tbmd_energy.F,
	  tbmd_environment.F, tbmd_force.F: TBMD: Print functions & first
	  debugging

2006-02-08 08:18  tlaino

	* [r4683] cp_ddapc.F, cp_ddapc_methods.F, qs_scf_post.F: bug fix
	  for systems with no-electrons + DEBUG_PRINT LEVEL,
	  general bug fix for multipole decoupling as PRINT_key..
	  no changes in results

2006-02-07 22:51  tlaino

	* [r4682] topology_pdb.F: Fixing the PDB format in output

2006-02-07 19:19  vondele

	* [r4681] md_energies.F: fix recent units bug in the time written
	  to file

2006-02-07 15:44  tlaino

	* [r4680] cp_ddapc_methods.F, ewald_environment_types.F: bu fix for
	  multipole decoupling scheme, resetting the proper regtests

2006-02-07 15:37  marcella

	* [r4679] OBJECTDEFS, qs_collocate_density.F,
	  qs_linres_nmr_current.F, realspace_grid_types.F: gpw current
	  density: collocated on the grid but not yet tested

2006-02-07 14:17  fawzi

	* [r4678] input_section_types.F: fixed spurius "," in format

2006-02-07 11:10  fawzi

	* [r4676] input_keyword_types.F, input_section_types.F: fixes wrt.
	  long strings in input

2006-02-07 11:09  fawzi

	* [r4675] cp_error_handling.F: cp_error_check now more verbose in
	  case of failure

2006-02-07 11:09  fawzi

	* [r4674] cp_linked_list_val.F: reverting my previous bugfix

2006-02-07 10:33  vondele

	* [r4673] ai_coulomb.F, ai_kinetic.F, ai_overlap_new.F,
	  ai_overlap_ppl.F, ai_verfc.F, ao_types.F, atom_module.F,
	  atom_types.F, atom_util.F, atomic_kind_list_types.F,
	  atomic_kind_types.F, atoms_input.F, basis_set_types.F,
	  bessel_lib.F, bfgs_optimizer.F, bsse.F, cell_types.F,
	  cg_optimizer.F, cg_test.F, checkpoint_handler.F,
	  coefficient_types.F, coefficients.F, colvar_methods.F,
	  colvar_types.F, constraint.F, convert_units.F, cp2k_runs.F,
	  cp2k_units.F, cp_array_i_utils.F, cp_array_logical_utils.F,
	  cp_array_r_utils.F, cp_array_utils.F, cp_blacs_calls.F,
	  cp_blacs_env.F, cp_cfm_basic_linalg.F, cp_cfm_diag.F,
	  cp_cfm_types.F, cp_control_types.F, cp_control_utils.F,
	  cp_ddapc.F, cp_ddapc_forces.F, cp_ddapc_methods.F,
	  cp_ddapc_types.F, cp_error_handling.F, cp_files.F,
	  cp_fm_basic_linalg.F, cp_fm_cholesky.F, cp_fm_diag.F,
	  cp_fm_pool_types.F, cp_fm_struct.F, cp_fm_types.F, cp_fm_vect.F,
	  cp_keywords.F, cp_lbfgs.F, cp_lbfgs_optimizer_gopt.F,
	  cp_linked_list_3d_r.F, cp_linked_list_char.F,
	  cp_linked_list_fm.F, cp_linked_list_int.F,
	  cp_linked_list_logical.F, cp_linked_list_pw.F,
	  cp_linked_list_real.F, cp_linked_list_rs.F, cp_linked_list_sm.F,
	  cp_linked_list_xc_deriv.F, cp_log_handling.F, cp_matrix_utils.F,
	  cp_output_handling.F, cp_para_env.F, cp_para_types.F,
	  cp_parser.F, cp_rs_pool_types.F, cp_sm_fm_interactions.F,
	  cp_sm_pool_types.F, cp_sm_struct.F, cp_subsystem_methods.F,
	  cp_subsystem_types.F, cp_units.F, cube_utils.F, dg_rho0_types.F,
	  dg_types.F, dgs.F, distribution_1d_types.F,
	  distribution_2d_types.F, distribution_methods.F,
	  dynamical_coeff_types.F, eigenvalueproblems.F, environment.F,
	  erf_fn.F, ewald_environment_types.F, ewald_pw_methods.F,
	  ewald_pw_types.F, ewald_spline_util.F, ewalds.F,
	  extended_system_dynamics.F, extended_system_types.F,
	  external_potential_types.F, f77_int_low.F, f77_interface.F,
	  farming_methods.F, farming_types.F, fermi.F, fft_tools.F,
	  fftessl_lib.F, fftsg_lib.F, fftsgi_lib.F, fftw_lib.F,
	  fist_debug.F, fist_energy_types.F, fist_environment.F,
	  fist_environment_types.F, fist_force.F, fist_force_numer.F,
	  fist_intra_force.F, fist_main.F, fist_neighbor_list_control.F,
	  fist_neighbor_list_types.F, fist_neighbor_lists.F,
	  fist_nonbond_env_types.F, fist_nonbond_force.F,
	  force_env_methods.F, force_env_types.F, force_field_types.F,
	  force_fields.F, gamma.F, gaussian_gridlevels.F, geo_opt.F,
	  global_types.F, gopt_f_types.F, harris_energy_types.F,
	  harris_env_types.F, harris_force.F, harris_force_types.F,
	  harris_functional.F, harris_metropolis_mc.F,
	  hartree_local_2centers.F, hartree_local_3centers.F,
	  hartree_local_methods.F, hartree_local_types.F, header.F,
	  init_extended_system_types.F, init_extended_system_variables.F,
	  input_constants.F, input_cp2k.F, input_cp2k_check.F,
	  input_cp2k_colvar.F, input_cp2k_dft.F, input_cp2k_mm.F,
	  input_cp2k_motion.F, input_cp2k_qmmm.F, input_cp2k_restarts.F,
	  input_cp2k_subsys.F, input_cp2k_tbmd.F,
	  input_enumeration_types.F, input_keyword_types.F,
	  input_parsing.F, input_section_types.F, input_types.F,
	  input_val_types.F, integrator.F, kg_core.F, kg_density.F,
	  kg_diis_methods.F, kg_diis_types.F, kg_energy.F,
	  kg_energy_utils.F, kg_environment.F, kg_environment_methods.F,
	  kg_environment_types.F, kg_force.F, kg_gpw_collocate_den.F,
	  kg_gpw_correction.F, kg_gpw_fm_mol_methods.F,
	  kg_gpw_fm_mol_types.F, kg_gpw_fm_mol_utils.F,
	  kg_gpw_pw_env_methods.F, kg_gpw_pw_env_types.F,
	  kg_gpw_wf_history.F, kg_intra.F, kg_kxc.F, kg_main.F,
	  kg_neighbor_lists.F, kg_ppl.F, kg_rho_methods.F, kg_rho_types.F,
	  kg_rspw_methods.F, kg_rspw_types.F, kg_scf.F, kg_scf_types.F,
	  l_utils.F, lapack.F, lebedev.F, level_shift.F, library_tests.F,
	  linear_systems.F, machine_absoft.F, machine_aix.F, machine_dec.F,
	  machine_g95.F, machine_intel.F, machine_irix.F, machine_nag.F,
	  machine_pgi.F, machine_sun.F, machine_sx.F, machine_t3e.F,
	  machine_xt3.F, manybody_potential.F, mathconstants.F, mathlib.F,
	  mc_control.F, mc_coordinates.F, mc_ensembles.F,
	  mc_environment_types.F, mc_ge_moves.F, mc_misc.F,
	  mc_move_control.F, mc_moves.F, mc_run.F, md.F,
	  md_conserved_quantities.F, md_energies.F, md_environment_types.F,
	  md_run.F, memory_utilities.F, message_passing.F, metadynamics.F,
	  metadynamics_types.F, mm_collocate_potential.F, mol_force.F,
	  mol_kind_new_list_types.F, mol_new_list_types.F,
	  molecular_states.F, molecule_kind_types.F, molecule_types_new.F,
	  mt_util.F, mulliken.F, nddo_methods.F, nhc_mapping.F,
	  orbital_pointers.F, orbital_symbols.F,
	  orbital_transformation_matrices.F, pair_potential.F,
	  pair_potential_types.F, parallel_rng_types.F,
	  particle_list_types.F, particle_types.F, paw_proj_set_types.F,
	  pme.F, preconditioner.F, pw_env_methods.F, pw_env_types.F,
	  pw_grids.F, pw_poisson_methods.F, pw_poisson_types.F,
	  pw_pool_types.F, pw_spline_utils.F, pw_types.F,
	  qmmm_electrostatic_methods.F, qmmm_elpot.F, qmmm_ff_fist.F,
	  qmmm_gaussian_data.F, qmmm_gaussian_init.F,
	  qmmm_gaussian_input.F, qmmm_gaussian_types.F, qmmm_init.F,
	  qmmm_links_methods.F, qmmm_methods.F, qmmm_per_elpot.F,
	  qmmm_pw_grid.F, qmmm_topology_util.F, qmmm_types.F,
	  qs_all_potential.F, qs_charges_types.F, qs_collocate_density.F,
	  qs_conductivity.F, qs_core_energies.F, qs_core_hamiltonian.F,
	  qs_debug.F, qs_diis.F, qs_diis_types.F, qs_energy.F,
	  qs_energy_types.F, qs_environment.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_force.F, qs_force_types.F,
	  qs_gapw_densities.F, qs_grid_atom.F, qs_harmonics_atom.F,
	  qs_integrate_potential.F, qs_interactions.F,
	  qs_kpp1_env_methods.F, qs_kpp1_env_types.F, qs_ks_atom.F,
	  qs_ks_methods.F, qs_ks_qmmm_methods.F, qs_ks_qmmm_types.F,
	  qs_ks_types.F, qs_linres_methods.F, qs_linres_module.F,
	  qs_linres_nmr_current.F, qs_linres_nmr_op.F,
	  qs_linres_nmr_utils.F, qs_linres_types.F, qs_loc_control.F,
	  qs_loc_methods.F, qs_loc_types.F, qs_loc_utils.F,
	  qs_local_rho_types.F, qs_localization.F,
	  qs_localization_methods.F, qs_main.F, qs_matrix_pools.F,
	  qs_mo_methods.F, qs_mo_types.F, qs_neighbor_list_types.F,
	  qs_neighbor_lists.F, qs_numerical_pressure.F, qs_oce_methods.F,
	  qs_oce_types.F, qs_operators_ao.F, qs_ot.F, qs_ot_eigensolver.F,
	  qs_ot_scf.F, qs_overlap.F, qs_p_env_methods.F, qs_p_env_types.F,
	  qs_p_sparse_psi.F, qs_prop_store_types.F, qs_rho0_ggrid.F,
	  qs_rho0_methods.F, qs_rho0_types.F, qs_rho_atom_methods.F,
	  qs_rho_atom_types.F, qs_rho_methods.F, qs_rho_types.F, qs_scf.F,
	  qs_scf_post.F, qs_scf_types.F, qs_semi_empirical_hamiltonian.F,
	  qs_tddfpt_eigensolver.F, qs_tddfpt_module.F, qs_tddfpt_types.F,
	  qs_tddfpt_utils.F, qs_util.F, qs_vxc_atom.F,
	  qs_wf_history_methods.F, qs_wf_history_types.F, radial_grids.F,
	  radial_operators.F, radial_poisson.F, radial_solver.F,
	  radial_util.F, real_space_test.F, realspace_grid_types.F,
	  replica_methods.F, replica_types.F, scf_control_types.F,
	  semi_empirical_integrals.F, semi_empirical_parameters.F,
	  semi_empirical_types.F, semi_empirical_utils.F, slater_koster.F,
	  slater_koster_matr.F, slater_koster_test.F, slater_koster_util.F,
	  soft_basis_set.F, sparse_matrix_types.F, spherical_harmonics.F,
	  splines.F, spme.F, sto_ng.F, string_utilities.F,
	  structure_factors.F, tbmd_energy.F, tbmd_energy_types.F,
	  tbmd_environment.F, tbmd_environment_methods.F,
	  tbmd_environment_types.F, tbmd_force.F, tbmd_force_types.F,
	  tbmd_hamiltonian.F, tbmd_main.F, tbmd_model_types.F,
	  tbmd_neighbor_list_env_types.F, tbmd_neighbor_lists.F,
	  termination.F, timings.F, topology.F, topology_input.F,
	  topology_pdb.F, topology_psf.F, topology_types.F,
	  topology_util.F, topology_xyz.F, util.F,
	  velocity_verlet_control.F, virial_methods.F, virial_types.F,
	  whittaker.F, wiener_process.F, xas_control.F, xas_env_types.F,
	  xas_methods.F, xas_tp_scf.F, xc.F, xc_atom.F, xc_cs1_new.F,
	  xc_derivative_desc.F, xc_derivative_set_types.F,
	  xc_derivative_types.F, xc_derivatives.F, xc_exchange_gga_new.F,
	  xc_functionals_utilities.F, xc_hcth.F, xc_ke_gga_new.F,
	  xc_lyp_new.F, xc_optx.F, xc_pade.F, xc_pbe.F, xc_perdew86_new.F,
	  xc_perdew_wang_new.F, xc_perdew_zunger_new.F, xc_pot_saop.F,
	  xc_rho_cflags_types.F, xc_rho_set_types.F, xc_tfw_new.F,
	  xc_thomas_fermi_new.F, xc_tpss.F, xc_vwn_new.F, xc_xalpha_new.F,
	  xc_xbecke88.F, xray_diffraction.F: prettified

2006-02-07 00:14  fawzi

	* [r4672] atomic_kind_list_types.F, atoms_input.F,
	  cp_array_i_utils.F, cp_array_logical_utils.F, cp_array_r_utils.F,
	  cp_fm_pool_types.F, cp_lbfgs_optimizer_gopt.F,
	  cp_linked_list_val.F, cp_output_handling.F, cp_parser.F,
	  cp_rs_pool_types.F, input_cp2k.F, input_cp2k_dft.F,
	  input_cp2k_mm.F, input_cp2k_motion.F, input_cp2k_qmmm.F,
	  input_cp2k_subsys.F, input_keyword_types.F, input_parsing.F,
	  input_section_types.F, input_val_types.F,
	  mol_kind_new_list_types.F, mol_new_list_types.F,
	  particle_list_types.F: long chars (i.e. whole lines of input) are
	  now supported by the input.

2006-02-06 14:52  vondele

	* [r4668] mc_types.F: fix presence of both moduleN and module_name

2006-02-03 15:44  tlaino

	* [r4662] input_section_types.F, input_val_types.F: tiny bug fix..

2006-02-03 13:48  tlaino

	* [r4661] md_energies.F: bug fix for parallel runs

2006-02-03 10:51  tlaino

	* [r4659] OBJECTDEFS, qs_linres_nmr_utils.F: recovering the
	  original modifications

2006-02-03 09:10  marcella

	* [r4658] qs_linres_nmr_current.F: sorry

2006-02-03 09:04  tlaino

	* [r4657] OBJECTDEFS, qs_linres_nmr_utils.F: Temporary bug fix

2006-02-03 08:16  tlaino

	* [r4656] harris_metropolis_mc.F, input_cp2k.F, input_cp2k_check.F,
	  input_cp2k_motion.F, input_cp2k_restarts.F, md_energies.F,
	  md_environment_types.F, md_run.F: Step number and time bug fix
	  for restart.. fixing also the accepted_md and md_approach_nr in
	  the HMC module

2006-02-02 23:37  marcella

	* [r4655] OBJECTDEFS, paw_proj_set_types.F, qs_environment.F,
	  qs_linres_methods.F, qs_linres_nmr_op.F, qs_linres_nmr_utils.F,
	  qs_linres_types.F: towards the calculation of the response
	  current density

2006-02-02 15:34  tkuehne

	* [r4654] particle_types.F, qs_force.F, qs_scf.F, tbmd_energy.F,
	  tbmd_force.F, tbmd_hamiltonian.F: TBMD: First numbers are
	  produced, but nothing conserved and everything way too high

2006-02-02 15:32  krack

	* [r4653] qs_rho_atom_methods.F: avoid init with lcleb=0

2006-02-02 11:25  tlaino

	* [r4651] atoms_input.F, dynamical_coeff_types.F,
	  harris_metropolis_mc.F, init_extended_system_types.F,
	  input_constants.F, input_cp2k_motion.F, input_cp2k_restarts.F,
	  input_section_types.F, md.F, md_energies.F, md_run.F,
	  qmmm_methods.F, wiener_process.F: Some cleaning and bug fixes for
	  the dumping of the restart file.. still few things to fix..

2006-02-02 08:26  vondele

	* [r4650] cp_para_types.F, harris_energy_types.F,
	  harris_env_types.F, harris_functional.F: try to change permission

2006-02-01 23:07  vondele

	* [r4649] input_cp2k_motion.F: ener file also at low print level

2006-02-01 22:53  tlaino

	* [r4648] cp2k_runs.F, f77_interface.F, input_cp2k_restarts.F,
	  input_section_types.F: Memory leaks fixed.. also a format string
	  coming out on IBM

2006-02-01 21:13  tlaino

	* [r4647] OBJECTDEFS, atoms_input.F, cp_linked_list_3d_r.F,
	  cp_linked_list__nametype1_.template, cp_linked_list_char.F,
	  cp_linked_list_fm.F, cp_linked_list_int.F,
	  cp_linked_list_logical.F, cp_linked_list_pw.F,
	  cp_linked_list_real.F, cp_linked_list_rs.F, cp_linked_list_sm.F,
	  cp_linked_list_val.F, cp_linked_list_xc_deriv.F, cp_parser.F,
	  distribution_1d_types.F, dump.F, dynamical_coeff_types.F,
	  fist_force.F, force_env_methods.F, force_env_types.F,
	  harris_metropolis_mc.F, init_extended_system_types.F,
	  init_extended_system_variables.F, input_cp2k.F,
	  input_cp2k_check.F, input_cp2k_mm.F, input_cp2k_motion.F,
	  input_cp2k_restarts.F, input_cp2k_subsys.F,
	  input_section_types.F, input_val_types.F, kg_energy.F,
	  kg_environment.F, md.F, md_run.F, particle_types.F,
	  topology_util.F, wiener_process.F: NEW RESTART format.. in this
	  commit unfortunately there are several bug fixes:
	  (1) bug fix to the cp_linked_list
	  (2) bug fixes to attributes of several input sections
	  (3) double initialization of velocities if restart only POS
	  
	  The new restart format is now completed.. the old routines have
	  been deleted and should for
	  no reason be restored.. 2 fancy things:
	  The restart file can be used both as restart file than as input
	  file (this thanks to the new input style)
	  
	  The corresponding regtests have been resetted because of numerics
	  of the order of 10^-9/10^-10 (with exclusion of the
	  pos restart and the following depending on it) since in the old
	  MD module the velocity were initialized 2 times if restart
	  POS was required.. now just 1 time..
	  
	  The next checkins will be more towards the cleaning of the old
	  RESTART stuff..

2006-02-01 19:44  marcella

	* [r4645] cp_control_types.F, cp_control_utils.F, input_cp2k_dft.F,
	  paw_proj_set_types.F, qs_rho0_methods.F: to avoid zero projectors
	  in GAPW and change default to no-(2 and 3)-center terms

2006-02-01 18:44  tkuehne

	* [r4644] tbmd_neighbor_lists.F: A subtlety with the neighbor-lists
	  is now solved

2006-02-01 16:09  tkuehne

	* [r4643] harris_functional.F, nddo_methods.F,
	  sparse_matrix_types.F, tbmd_energy.F, tbmd_force.F:
	  Band-structure term evaluation

2006-02-01 12:09  vondele

	* [r4642] qs_collocate_density.F: add some commented code to check
	  parallel load balancing

2006-02-01 12:08  vondele

	* [r4641] qs_ks_methods.F: do not add apples to oranges

2006-02-01 11:56  tkuehne

	* [r4640] tbmd_energy.F, tbmd_environment_types.F, tbmd_force.F,
	  tbmd_neighbor_lists.F: TBMD: Memory leak

2006-02-01 09:40  tkuehne

	* [r4639] tbmd_energy.F, tbmd_environment_types.F, tbmd_force.F,
	  tbmd_hamiltonian.F: TBMD: Bug fixes

2006-02-01 07:50  tlaino

	* [r4637] checkpoint_handler.F, memory_utilities.F,
	  velocity_verlet_control.F: This is the correct bug fix.. If you
	  want to use checkpoint utility you MUST BE SURE that the error
	  variable is correctly propagated.. oytherwise it is useless.. in
	  this case those calls should be deleted!

2006-02-01 07:43  vondele

	* [r4636] checkpoint_handler.F, memory_utilities.F: fix failing
	  regtests

2006-01-31 20:29  cjmundy

	* [r4633] pw_env_methods.F: Leak fix

2006-01-31 17:16  tkuehne

	* [r4632] tbmd_force.F: Dummy check-in

2006-01-31 15:44  tkuehne

	* [r4631] tbmd_energy.F, tbmd_environment_methods.F,
	  tbmd_environment_types.F, tbmd_force.F: Diagonalization & matrix
	  pools

2006-01-31 15:37  mcgrath

	* [r4630] mc_misc.F: Needed to change some values...should work
	  with ref_cell now

2006-01-31 14:59  vondele

	* [r4629] atomic_kind_types.F, bsse.F, cp_control_utils.F,
	  cp_lbfgs.F, cp_sm_fm_interactions.F, ewald_environment_types.F,
	  ewald_pw_types.F, force_env_methods.F, force_env_types.F,
	  gopt_f_types.F, input_cp2k.F, input_cp2k_dft.F, input_cp2k_mm.F,
	  kg_energy.F, kg_environment.F, molecule_kind_types.F, mt_util.F,
	  pw_poisson_types.F, pw_spline_utils.F, qmmm_init.F,
	  qs_core_hamiltonian.F, qs_linres_methods.F,
	  qs_localization_methods.F, qs_p_env_methods.F, topology_util.F:
	  mostly some cleaning of pointer variables that were not
	  dereferenced

2006-01-31 14:21  cjmundy

	* [r4628] cell_types.F, dgs.F, ewald_pw_types.F,
	  ewald_spline_util.F, fist_environment.F, force_env_methods.F,
	  input_cp2k_motion.F, input_cp2k_subsys.F, kg_environment.F,
	  library_tests.F, md_energies.F, md_run.F, pw_env_methods.F,
	  pw_grids.F, pw_types.F, qmmm_init.F, qs_environment.F,
	  qs_numerical_pressure.F, velocity_verlet_control.F: * Ref grid
	  now works
	  * NP* now included in QS velocity verlet options
	  * Towards a single method to compute cut-offs
	  (consistently for all methods)
	  * Regtests fine EXCEPT for MC_QS.inp. I will
	  work with Matt to find this.

2006-01-31 11:21  marcella

	* [r4627] ai_angmom.F, ai_coulomb.F, ai_derivatives.F,
	  ai_moments.F, ai_verfc.F, hartree_local_3centers.F,
	  qs_linres_methods.F, qs_linres_module.F, qs_linres_nmr_op.F,
	  qs_linres_nmr_utils.F, qs_linres_types.F, qs_loc_methods.F,
	  xas_control.F, xas_env_types.F, xas_methods.F, xas_tp_scf.F:
	  cleaning

2006-01-31 09:53  tkuehne

	* [r4626] tbmd_environment.F, tbmd_neighbor_lists.F: Initialization
	  of blacs_env & para_env

2006-01-30 21:26  tkuehne

	* [r4625] OBJECTDEFS, tbmd_energy.F, tbmd_environment.F,
	  tbmd_environment_methods.F, tbmd_environment_types.F,
	  tbmd_force.F: BLACS

2006-01-30 17:07  tkuehne

	* [r4624] qs_interactions.F, tbmd_energy.F, tbmd_force.F: Not
	  working yet: The matrix pool stuff is missing!

2006-01-30 15:28  tkuehne

	* [r4623] qs_environment.F, tbmd_energy.F, tbmd_environment.F,
	  tbmd_environment_types.F, tbmd_force.F: Init stuff for
	  diagonalization

2006-01-30 10:29  tkuehne

	* [r4622] tbmd_hamiltonian.F, tbmd_model_types.F: Pair-repulsion
	  term added.

2006-01-28 19:36  tlaino

	* [r4620] qmmm_topology_util.F, topology_util.F: minor rewriting of
	  the generate_molecule routine for qm/mm cleaning the logical
	  syntax..
	  writing under print_keys for qmmm_topology_util

2006-01-28 00:28  tlaino

	* [r4618] topology.F, topology_pdb.F, topology_util.F: Improved the
	  check on the generate_molecule routine

2006-01-27 17:46  mcgrath

	* [r4617] mc_coordinates.F, mc_ge_moves.F, mc_moves.F: NAG
	  complained...added the error type to more MC routines

2006-01-27 11:45  tlaino

	* [r4614] cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F: bug fix for parallel run..

2006-01-27 11:42  vondele

	* [r4613] input_cp2k_dft.F: mo_orthonormality to the high print
	  level

2006-01-27 11:08  tkuehne

	* [r4612] tbmd_hamiltonian.F: Minor change

2006-01-27 09:51  tlaino

	* [r4611] message_passing.F: another tiny bug fix..

2006-01-27 08:15  tlaino

	* [r4610] message_passing.F: bug fix.. restored the parallel
	  version

2006-01-27 00:07  tkuehne

	* [r4609] tbmd_hamiltonian.F, tbmd_model_types.F: The missing
	  scaling functions
	  No guarantee, but Hamiltonian- & dH/dR-Matrix built-up for Si1000
	  in ~0.01sec@1CPU!

2006-01-26 22:12  tkuehne

	* [r4608] tbmd_environment_types.F, tbmd_hamiltonian.F: dH/dR
	  matrix construction: done!

2006-01-26 22:05  tlaino

	* [r4607] atoms_input.F, bfgs_optimizer.F, cg_optimizer.F,
	  cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F, cp_output_handling.F, dump.F,
	  dynamical_coeff_types.F, force_env_methods.F, force_env_types.F,
	  geo_opt.F, harris_metropolis_mc.F, input_cp2k_motion.F,
	  input_cp2k_subsys.F, md.F, md_energies.F, md_environment_types.F,
	  md_run.F, wiener_process.F: Preliminary operations to set-up the
	  new restart file structure..
	  Introduced the iterations levels into GEO-OPT
	  Deleted mdio structure.. Starting from now the file will be
	  opened only using the
	  cp_print_key_unit_nr ..
	  Very soon the RESTART file..

2006-01-26 20:26  tkuehne

	* [r4606] tbmd_hamiltonian.F: Tight-Binding: Mostly done!

2006-01-26 19:30  gtb

	* [r4605] dynamical_coeff_types.F: paralleb bug

2006-01-26 18:45  vondele

	* [r4604] cp2k.F: autoclean test

2006-01-26 18:43  vondele

	* [r4603] cp2k.F: test

2006-01-26 17:26  tkuehne

	* [r4602] tbmd_hamiltonian.F: Bug fix

2006-01-26 16:39  fawzi

	* [r4601] replica_methods.F, replica_types.F: fixing missing
	  argument declarations

2006-01-26 16:11  tlaino

	* [r4600] f77_interface.F, input_cp2k_check.F: fixed bug, echo now
	  after check of input (f)

2006-01-26 15:55  krack

	* [r4599] input_keyword_types.F: improved handling of special
	  keywords for XML dump

2006-01-26 15:45  tkuehne

	* [r4598] qs_environment.F, qs_environment_types.F, qs_overlap.F,
	  tbmd_hamiltonian.F: Initialization & allocation of the H & dH/dR
	  matrices

2006-01-26 15:43  marcella

	* [r4597] qs_loc_types.F, xas_env_types.F: memory leaks

2006-01-26 15:42  tlaino

	* [r4596] message_passing.F: fixing misnamed variable(fawzi)

2006-01-26 14:28  marcella

	* [r4594] xas_methods.F: move line

2006-01-26 13:39  fawzi

	* [r4592] input_cp2k_check.F: moved input check to its own module.

2006-01-26 13:37  tkuehne

	* [r4591] OBJECTDEFS, fist_nonbond_force.F, tbmd_energy.F,
	  tbmd_environment_types.F, tbmd_force.F, tbmd_hamiltonian.F,
	  tbmd_neighbor_list_env_types.F: TBMD neighbor-list traversal for
	  Hamiltonian built-up

2006-01-26 13:33  fawzi

	* [r4590] OBJECTDEFS, cp2k_runs.F, cp_control_utils.F,
	  cp_para_env.F, cp_para_types.F, cp_parser.F, f77_interface.F,
	  input_cp2k.F, input_cp2k_dft.F, input_cp2k_mm.F,
	  input_cp2k_motion.F, input_parsing.F, input_section_types.F,
	  input_val_types.F, message_passing.F, qs_core_hamiltonian.F,
	  qs_environment.F, replica_methods.F, replica_types.F,
	  xc_derivatives.F: * echo input as input works and does the same
	  thing.
	  * various input related fixes
	  * external restart
	  * first (non working) replica types

2006-01-26 11:11  marcella

	* [r4589] ai_angmom.F, ai_derivatives.F, ai_moments.F,
	  input_constants.F, input_cp2k_dft.F, qs_energy.F,
	  qs_linres_nmr_utils.F, qs_loc_utils.F, qs_p_env_types.F,
	  qs_scf.F, xas_control.F, xas_methods.F, xas_tp_scf.F: fix of some
	  integrals and new options for xas

2006-01-26 08:05  vondele

	* [r4587] cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F: fix a TAB issue

2006-01-26 00:46  gtb

	* [r4586] dynamical_coeff_types.F, kg_energy_utils.F: bug fix in
	  parallel version

2006-01-25 18:12  vondele

	* [r4585] md_energies.F: adjust format for printing

2006-01-25 17:43  krack

	* [r4584] input_section_types.F: include _SECTION_PARAMETERS_ and
	  _DEFAULT_PARAMETERS_ into the XML dump

2006-01-25 16:26  tkuehne

	* [r4582] OBJECTDEFS, force_env_methods.F, tbmd_energy.F,
	  tbmd_environment.F, tbmd_force.F, tbmd_neighbor_list_env_types.F,
	  tbmd_neighbor_lists.F: Debugging and memory leak finxing

2006-01-25 14:19  vondele

	* [r4581] input_cp2k_mm.F: moved mm_dipole to medium print level

2006-01-25 14:08  vondele

	* [r4580] realspace_grid_types.F: fix output handling for debug in
	  parallel

2006-01-25 11:20  tkuehne

	* [r4577] fist_nonbond_env_types.F, tbmd_environment.F,
	  tbmd_neighbor_list_env_types.F, tbmd_neighbor_lists.F: Still TBMD
	  neighbor-lists

2006-01-25 08:39  tlaino

	* [r4576] cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F, geo_opt.F: bug fix for lbfgs in
	  parallel

2006-01-25 05:51  tlaino

	* [r4575] force_env_methods.F, force_env_types.F, md_energies.F:
	  removing force_env_list: because we have another
	  force_env_p_types (i.e. sub_force_env) and
	  particularly because since its introduction March 2004 it was
	  never used!

2006-01-24 23:33  tkuehne

	* [r4574] input_cp2k_tbmd.F: Fix of a memory leak in the TBMD input
	  section

2006-01-24 23:06  mcgrath

	* [r4573] mc_ge_moves.F: Minor fixes to produce identical pdbg and
	  sdbg results (old way was not wrong, just different) and stop
	  some Intel complaints

2006-01-24 19:00  tlaino

	* [r4570] _el_typename__list_types.instantiation,
	  _el_typename__list_types.template, atomic_kind_list_types.F,
	  cp__el_name__pool_types.instantiation,
	  cp__el_name__pool_types.template,
	  cp_array__nametype1__utils.template, cp_array_i_utils.F,
	  cp_array_logical_utils.F, cp_array_r_utils.F, cp_fm_pool_types.F,
	  cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F, cp_linked_list_3d_r.F,
	  cp_linked_list__nametype1_.instantiation,
	  cp_linked_list__nametype1_.template, cp_linked_list_char.F,
	  cp_linked_list_fm.F, cp_linked_list_int.F,
	  cp_linked_list_logical.F, cp_linked_list_pw.F,
	  cp_linked_list_real.F, cp_linked_list_rs.F, cp_linked_list_sm.F,
	  cp_linked_list_val.F, cp_linked_list_xc_deriv.F,
	  cp_rs_pool_types.F, mol_kind_new_list_types.F,
	  mol_new_list_types.F, particle_list_types.F,
	  realspace_grid_types.F, xc_derivative_types.F: Keeping up-2-date
	  The template and instantiation files.. removing unused routines.
	  Please don't forget NEVER modify .F files produced with
	  .instantiation files.

2006-01-24 18:41  vondele

	* [r4569] tbmd_neighbor_lists.F: fix build

2006-01-24 18:17  tkuehne

	* [r4568] input_cp2k_tbmd.F, tbmd_environment.F,
	  tbmd_model_types.F, tbmd_neighbor_list_env_types.F,
	  tbmd_neighbor_lists.F: TBMD neighbor-lists

2006-01-24 18:00  marcella

	* [r4567] input_constants.F, input_cp2k_dft.F, preconditioner.F,
	  qs_linres_methods.F, qs_linres_module.F, qs_linres_nmr_utils.F,
	  qs_loc_methods.F, qs_p_env_methods.F, qs_p_env_types.F: linres
	  preconditioners

2006-01-24 17:55  vondele

	* [r4566] input_cp2k_subsys.F, topology_input.F, topology_types.F,
	  topology_util.F: allow fixing atoms by molecule name (this name
	  is non-trivial right now)

2006-01-24 15:13  fawzi

	* [r4562] input_constants.F, input_cp2k_dft.F, xc_derivatives.F,
	  xc_pbe.F, xc_tpss.F: xc tpss pbe rewrite

2006-01-24 15:12  fawzi

	* [r4561] input_section_types.F, pw_grids.F: bugfix (non
	  initialization)

2006-01-24 12:44  vondele

	* [r4560] md.F, topology_pdb.F: md.F: bugfix for printout, format
	  fix
	  topology_pdf.F: make timestop last call

2006-01-24 12:34  tkuehne

	* [r4559] fist_neighbor_lists.F, input_cp2k_tbmd.F,
	  tbmd_environment_types.F, tbmd_neighbor_list_env_types.F,
	  tbmd_neighbor_lists.F: Changes concerning the Tight-Binding
	  neighbor-list + corresoponding print key

2006-01-24 11:22  tlaino

	* [r4558] bfgs_optimizer.F, cg_optimizer.F,
	  cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F, geo_opt.F, input_cp2k_motion.F,
	  particle_types.F: Geometry optimizer now have the all the same
	  output structures (BFGS,LBFGS,CG)..
	  The output of the history of the geometry can be controlled with
	  the new input structure
	  It is realted to the TRAJECTORY print_key in &MOTION

2006-01-24 09:27  vondele

	* [r4557] manybody_potential.F, pair_potential.F: improved error
	  message (still not good)

2006-01-24 09:12  tkuehne

	* [r4556] OBJECTDEFS, fist_neighbor_list_control.F,
	  fist_neighbor_lists.F, force_env_types.F,
	  tbmd_neighbor_list_env_types.F, tbmd_neighbor_lists.F: Most of
	  the TBMD neighbor-list stuff

2006-01-24 09:12  tlaino

	* [r4555] qs_scf.F: restoring the original timings in SCF

2006-01-23 18:03  tlaino

	* [r4552] OBJECTDEFS, cell_types.F, cp_fm_types.F, cp_fm_vect.F,
	  cp_linked_list_fm.F, input_cp2k_motion.F, particle_types.F,
	  qs_p_env_types.F, qs_parser.F, qs_scf.F: Removed the old parser
	  and also some unused I/O routines

2006-01-23 16:44  tlaino

	* [r4551] input_cp2k.F: keyword bug fix

2006-01-23 16:25  tlaino

	* [r4550] library_tests.F: little not really bug fix: added a
	  threshold to overcome the fact that sometime the timing
	  function produces a division by zero..

2006-01-23 15:38  tkuehne

	* [r4549] force_env_types.F, tbmd_environment.F,
	  tbmd_environment_types.F, tbmd_model_types.F: Minor bug fixes for
	  the fortcoming tight-binding method.

2006-01-23 14:34  tlaino

	* [r4548] library_tests.F, real_space_test.F: few bug fix for
	  library_test

2006-01-23 13:53  vondele

	* [r4546] topology.F, topology_psf.F: topology_psf.F: printkey bug
	  fix when dumping psfs, topology.F: fix comment

2006-01-23 13:23  tlaino

	* [r4545] input_cp2k.F, library_tests.F: Enabling the TEST program
	  of CP2K.. converted corresponding inpt file

2006-01-23 13:22  vondele

	* [r4544] force_fields.F: further improved error messages

2006-01-23 12:45  vondele

	* [r4543] topology_util.F: clarify error message

2006-01-23 10:44  tkuehne

	* [r4542] tbmd_environment.F, tbmd_environment_types.F,
	  tbmd_main.F: Changes due to Teo's new print-keys

2006-01-23 10:17  krack

	* [r4541] qs_scf_post.F, xray_diffraction.F: print xray data file
	  name to stdout

2006-01-23 00:07  tlaino

	* [r4539] OBJECTDEFS, cp2k_runs.F, cp_log_handling.F,
	  cp_output_handling.F, environment.F, ewald_environment_types.F,
	  global_types.F, input_cp2k_dft.F, kg_force.F, kg_scf.F,
	  print_key_types.F, qmmm_topology_util.F, qs_core_hamiltonian.F,
	  qs_environment_methods.F, qs_force.F, qs_mo_types.F,
	  qs_overlap.F, qs_scf.F, qs_scf_post.F,
	  qs_semi_empirical_hamiltonian.F: Old print keys COMPLETELY
	  REMOVED. WOOOOOOOOOF!!!!

2006-01-22 20:27  krack

	* [r4538] qs_collocate_density.F, xray_diffraction.F: just a small
	  bug fix before Jack the dull boy continues to check in

2006-01-22 20:01  tlaino

	* [r4537] fist_neighbor_lists.F, input_cp2k_dft.F, input_cp2k_mm.F,
	  kg_neighbor_lists.F, paw_proj_set_types.F, print_key_types.F,
	  qs_core_hamiltonian.F, qs_kpp1_env_methods.F, qs_ks_methods.F,
	  qs_loc_control.F, qs_neighbor_lists.F, qs_rho0_methods.F,
	  qs_rho0_types.F, qs_scf_post.F, xray_diffraction.F: More
	  print_keys.. "all work and no play make Jack a dull boy"
	  (cultural reference)

2006-01-22 15:50  vondele

	* [r4536] qs_scf_post.F: explain why debug printing might change
	  slightly results (part 1/n)

2006-01-22 15:32  tlaino

	* [r4535] OBJECTDEFS, input_cp2k_dft.F, kg_environment.F,
	  kg_gpw_fm_mol_types.F, kg_scf.F, nddo_methods.F,
	  print_key_types.F, qs_environment.F, qs_ep_methods.F,
	  qs_ep_types.F, qs_mo_methods.F, qs_scf.F, scf_control_types.F,
	  xas_methods.F, xas_tp_scf.F: more print_keys.. bug fix for
	  printing orthonormality in KG_GPW and in SEMIEMPIRICAL

2006-01-22 09:32  tlaino

	* [r4534] print_key_types.F: setting the remaining print_keys to
	  false to allow debugging..

2006-01-22 07:34  tlaino

	* [r4533] distribution_methods.F, environment.F,
	  fist_environment.F, fist_neighbor_lists.F, header.F,
	  input_cp2k.F, input_cp2k_dft.F, input_cp2k_mm.F,
	  kg_diis_methods.F, kg_energy.F, kg_environment.F,
	  kg_environment_methods.F, kg_main.F, kg_scf.F,
	  orbital_transformation_matrices.F, print_key_types.F,
	  qmmm_init.F, qs_core_hamiltonian.F, qs_diis.F, qs_environment.F,
	  qs_environment_methods.F, qs_linres_methods.F,
	  qs_linres_module.F, qs_linres_nmr_op.F, qs_linres_nmr_utils.F,
	  qs_neighbor_lists.F, qs_overlap.F, qs_p_env_methods.F, qs_scf.F,
	  qs_tddfpt_module.F, qs_tddfpt_utils.F, tbmd_environment.F,
	  xas_methods.F, xas_tp_scf.F: More print_keys converted.. added
	  headers for qm/mm and TDDFPT .. some cleaning

2006-01-21 20:44  vondele

	* [r4532] topology_util.F: tried to clarify warning

2006-01-21 14:28  tlaino

	* [r4531] atomic_kind_types.F, atoms_input.F, basis_set_types.F,
	  bfgs_optimizer.F, bsse.F, cell_types.F, cg_optimizer.F,
	  cp_control_utils.F, cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F, cp_rs_pool_types.F,
	  cp_subsystem_methods.F, environment.F, ewald_pw_types.F,
	  external_potential_types.F, fist_debug.F, fist_environment.F,
	  fist_force.F, fist_force_numer.F, fist_neighbor_list_control.F,
	  fist_neighbor_lists.F, force_env_methods.F, force_fields.F,
	  gaussian_gridlevels.F, geo_opt.F, gopt_f_types.F, input_cp2k.F,
	  input_cp2k_dft.F, input_cp2k_mm.F, input_cp2k_motion.F,
	  input_cp2k_qmmm.F, input_cp2k_subsys.F, kg_core.F, kg_density.F,
	  kg_energy.F, kg_environment.F, kg_environment_methods.F,
	  kg_environment_types.F, kg_force.F, kg_gpw_collocate_den.F,
	  kg_gpw_pw_env_methods.F, kg_gpw_pw_env_types.F,
	  kg_neighbor_lists.F, kg_rspw_methods.F, kg_rspw_types.F,
	  level_shift.F, md.F, molecular_states.F, molecule_kind_types.F,
	  nddo_methods.F, particle_types.F, paw_proj_set_types.F, pme.F,
	  print_key_types.F, pw_env_methods.F, pw_env_types.F,
	  qmmm_electrostatic_methods.F, qmmm_init.F, qmmm_topology_util.F,
	  qs_collocate_density.F, qs_core_energies.F, qs_energy.F,
	  qs_environment.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_ep_methods.F, qs_force.F,
	  qs_integrate_potential.F, qs_interactions.F, qs_kpp1_env_types.F,
	  qs_ks_qmmm_methods.F, qs_ks_qmmm_types.F, qs_loc_methods.F,
	  qs_neighbor_lists.F, qs_rho0_ggrid.F, qs_scf_post.F,
	  real_space_test.F, realspace_grid_types.F,
	  semi_empirical_utils.F, spme.F, tbmd_environment.F, topology.F,
	  topology_pdb.F, topology_psf.F, topology_util.F, topology_xyz.F,
	  xas_control.F: print_keys, fixed and reorganized (moved few
	  print_keys in subsys).. some cleaning around..
	  cosmetics!

2006-01-20 18:01  marcella

	* [r4530] qs_linres_methods.F, qs_p_env_methods.F,
	  qs_p_env_types.F: test with s-1

2006-01-20 15:20  tkuehne

	* [r4529] fist_environment.F, fist_environment_types.F,
	  input_cp2k_tbmd.F, tbmd_environment.F, tbmd_environment_types.F,
	  tbmd_model_types.F: Additional stuff tight-binding

2006-01-20 10:06  tlaino

	* [r4528] OBJECTDEFS, atomic_kind_types.F, atoms_input.F,
	  basis_set_types.F, bfgs_optimizer.F, bsse.F, cell_types.F,
	  cg_optimizer.F, colvar_methods.F, convert_units.F,
	  cp_control_utils.F, cp_ddapc.F, cp_ddapc_forces.F,
	  cp_ddapc_methods.F, cp_ddapc_types.F, cp_subsystem_methods.F,
	  dgs.F, environment.F, ewald_pw_methods.F, ewald_pw_types.F,
	  ewald_spline_util.F, ewalds.F, external_potential_types.F,
	  fist_debug.F, fist_environment.F, fist_environment_types.F,
	  fist_force.F, fist_force_numer.F, fist_neighbor_list_control.F,
	  fist_neighbor_lists.F, fist_nonbond_force.F, force_env_methods.F,
	  force_env_types.F, geo_opt.F, gopt_f_types.F, harris_force.F,
	  harris_functional.F, harris_metropolis_mc.F,
	  hartree_local_2centers.F, hartree_local_3centers.F,
	  init_extended_system_types.F, input_cp2k.F, input_cp2k_mm.F,
	  integrator.F, kg_core.F, kg_density.F, kg_energy.F,
	  kg_environment.F, kg_environment_methods.F,
	  kg_environment_types.F, kg_force.F, kg_gpw_correction.F,
	  kg_gpw_pw_env_methods.F, kg_gpw_pw_env_types.F, kg_intra.F,
	  kg_kxc.F, kg_neighbor_lists.F, kg_rspw_methods.F, kg_scf.F,
	  level_shift.F, library_tests.F, mc_control.F, mc_coordinates.F,
	  mc_ensembles.F, mc_ge_moves.F, mc_misc.F, mc_moves.F, mc_types.F,
	  md_conserved_quantities.F, md_energies.F, md_environment_types.F,
	  md_run.F, mm_collocate_potential.F, molecule_kind_types.F,
	  mt_util.F, nddo_methods.F, particle_types.F,
	  paw_proj_set_types.F, pme.F, print_key_types.F, pw_env_methods.F,
	  pw_grids.F, pw_poisson_methods.F, pw_poisson_types.F,
	  pw_spline_utils.F, qmmm_electrostatic_methods.F, qmmm_elpot.F,
	  qmmm_gaussian_init.F, qmmm_gaussian_input.F, qmmm_init.F,
	  qmmm_methods.F, qmmm_per_elpot.F, qmmm_pw_grid.F,
	  qs_collocate_density.F, qs_core_energies.F, qs_environment.F,
	  qs_environment_types.F, qs_ep_methods.F,
	  qs_integrate_potential.F, qs_interactions.F,
	  qs_kpp1_env_methods.F, qs_ks_methods.F, qs_linres_nmr_op.F,
	  qs_linres_nmr_utils.F, qs_loc_methods.F, qs_loc_types.F,
	  qs_loc_utils.F, qs_localization.F, qs_localization_methods.F,
	  qs_main.F, qs_neighbor_lists.F, qs_numerical_pressure.F,
	  qs_operators_ao.F, qs_rho0_ggrid.F, qs_rho0_methods.F,
	  qs_rho0_types.F, qs_scf.F, qs_scf_post.F, qs_tddfpt_utils.F,
	  real_space_test.F, semi_empirical_utils.F, simulation_cell.F,
	  spme.F, tbmd_environment.F, topology.F, topology_types.F,
	  topology_util.F, xas_control.F, xas_methods.F, xas_tp_scf.F,
	  xc.F, xc_pot_saop.F, xc_rho_set_types.F, xray_diffraction.F:
	  simulation_cell -> cell_types :: just style. other print_keys
	  converted.
	  Error variable propagated further
	  Cosmetics

2006-01-19 20:35  tkuehne

	* [r4527] OBJECTDEFS, force_env_methods.F, input_constants.F,
	  simulation_cell.F, tbmd_environment.F, tbmd_environment_types.F,
	  tbmd_main.F, tbmd_model_types.F: Orthogonal Tight-Binding
	  initialization

2006-01-19 20:21  vondele

	* [r4526] topology_input.F: what about using data parsed in the
	  input?

2006-01-19 17:56  marcella

	* [r4525] qs_linres_methods.F, qs_p_env_methods.F: if linres write
	  ground state energy first

2006-01-19 16:38  krack

	* [r4524] pw_env_methods.F: arg local dropped, since it seems to be
	  misplaced and causes unnecessarily
	  warnings

2006-01-19 16:35  tlaino

	* [r4523] fist_force.F: fixing label to be more precise

2006-01-19 16:34  tlaino

	* [r4522] fist_force.F: tiny bug fix ;-)

2006-01-19 16:34  krack

	* [r4521] xray_diffraction.F: print also grid size

2006-01-19 15:06  tlaino

	* [r4520] atoms_input.F, fist_force.F, harris_metropolis_mc.F,
	  input_cp2k.F, input_cp2k_mm.F, input_cp2k_motion.F,
	  input_cp2k_subsys.F, physcon.F, qs_localization.F, topology.F:
	  Little step towards the new restart format. Introduced the
	  correct dipole computed with the berry phase for Fist

2006-01-19 07:44  tlaino

	* [r4519] atoms_input.F, checkpoint_handler.F,
	  cp_output_handling.F, environment.F, force_fields.F,
	  global_types.F, input_cp2k.F, input_cp2k_dft.F,
	  input_section_types.F, molecular_states.F, print_key_types.F,
	  qs_ep_methods.F, qs_loc_control.F, qs_localization.F,
	  qs_scf_post.F, topology_util.F: Introducing a Pwarning function
	  connected to the print WARNINGS section.. Please
	  Use this function everytime you want to advice the user for
	  something to take care of..
	  Fixing the new input style for the pritning of the cube files...
	  removed other print_keys..
	  MAking more logical the print of LOCALIZATION and
	  MOLECULAR_STATES.. Now both these section have a CUBES
	  section controlling the printing of their cube files.. don't need
	  anymore to insert also &MO_CUBES (it
	  was completely unlogical!!!!)
	  Making the name of the file opened by cp_print_key_unit_nr more
	  friendly..

2006-01-18 18:33  tkuehne

	* [r4517] OBJECTDEFS, fist_neighbor_lists.F, force_env_methods.F,
	  input_cp2k_tbmd.F, qs_main.F, tbmd_environment_types.F,
	  tbmd_main.F, tbmd_model_types.F: Orthogonal Tight-Binding

2006-01-18 15:22  tlaino

	* [r4515] atoms_input.F, topology.F: If a geometry is provided with
	  PDB or XYZ file (the only two supported external format) and also
	  a &COORD section
	  is present, than &COORD overwrites all information regarding
	  position of the atoms..

2006-01-18 14:42  tlaino

	* [r4514] cp2k_runs.F, environment.F, f77_interface.F,
	  input_cp2k.F, timings.F: New print_key section to control the
	  timings print at the end of cp2k.
	  THRESHOLD defines the % of cputime above which the rouinte will
	  be printed.

2006-01-18 14:20  krack

	* [r4513] input_cp2k_dft.F, input_cp2k_motion.F,
	  input_keyword_types.F, input_val_types.F: - correct unit
	  conversion for XML output (from CP2K units)
	  - reasonable default values for CUTOFF, TIMESTEP, and TEMPERATURE
	  due
	  to appropriate unit conversion

2006-01-18 10:18  tlaino

	* [r4511] atoms_input.F, bfgs_optimizer.F, cg_optimizer.F,
	  checkpoint_handler.F, cp_subsystem_methods.F, fist_environment.F,
	  fist_force.F, fist_neighbor_list_control.F,
	  fist_neighbor_lists.F, force_env_methods.F, force_fields.F,
	  geo_opt.F, harris_force.F, harris_metropolis_mc.F, input_cp2k.F,
	  input_cp2k_mm.F, input_cp2k_qmmm.F, integrator.F, kg_energy.F,
	  kg_environment.F, kg_force.F, kg_intra.F, kg_neighbor_lists.F,
	  kg_ppl.F, kg_scf.F, mc_coordinates.F, mc_ensembles.F,
	  mc_ge_moves.F, mc_moves.F, md_run.F, memory_utilities.F,
	  print_key_types.F, qmmm_topology_util.F, qs_core_hamiltonian.F,
	  qs_energy.F, qs_environment.F, qs_ep_methods.F, qs_force.F,
	  qs_neighbor_lists.F, qs_numerical_pressure.F, qs_overlap.F,
	  qs_scf.F, qs_semi_empirical_hamiltonian.F, topology.F,
	  topology_input.F, topology_pdb.F, topology_psf.F,
	  topology_util.F, topology_xyz.F, velocity_verlet_control.F,
	  xas_tp_scf.F: Removing the PM* printing definition. Now the
	  information to print something during the execution can be
	  accessed with the new input style. converted also the cputime
	  print and the memory print.
	  Main change: diffusion of the error variable through the cp2k
	  code..
	  Very soon the restart ;-) Stay Tuned!

2006-01-17 21:47  tkuehne

	* [r4510] OBJECTDEFS, cp2k_runs.F, fist_neighbor_lists.F,
	  force_env_types.F, harris_energy_types.F, harris_env_types.F,
	  harris_force_types.F, harris_metropolis_mc.F,
	  tbmd_energy_types.F, tbmd_environment_types.F,
	  tbmd_force_types.F, tbmd_main.F: Several new types for orthogonal
	  tight-binding

2006-01-17 16:32  fawzi

	* [r4509] xc_derivatives.F, xc_pbe.F: * quick fix for pbe lsd bug

2006-01-17 16:04  tkuehne

	* [r4508] input_cp2k_tbmd.F: Removal of the objectionable string

2006-01-17 13:24  tkuehne

	* [r4507] input_cp2k_tbmd.F: Orthogonal Tight-Binding

2006-01-17 13:16  tkuehne

	* [r4506] OBJECTDEFS, harris_force.F, input_constants.F,
	  input_cp2k.F, input_cp2k_motion.F: Orthogonal Tight-Binding

2006-01-17 11:35  marcella

	* [r4505] input_cp2k_dft.F, qs_linres_methods.F,
	  qs_linres_module.F, qs_linres_nmr_op.F, qs_linres_types.F,
	  qs_p_env_methods.F: linres: optimization algorithm

2006-01-16 22:37  tlaino

	* [r4504] topology.F, topology_pdb.F, topology_xyz.F: Using the new
	  parser to pars XYZ and PDB

2006-01-13 19:42  marcella

	* [r4501] cp_fm_types.F, input_cp2k_dft.F, qs_linres_methods.F,
	  qs_linres_nmr_op.F, qs_linres_nmr_utils.F, qs_linres_types.F: nmr
	  variables

2006-01-13 15:28  fawzi

	* [r4500] realspace_grid_types.F: fixing bug wrt. number of points
	  (thanks Joost)

2006-01-13 14:25  fawzi

	* [r4499] cp_output_handling.F, input_cp2k_dft.F, qs_scf_post.F,
	  realspace_grid_types.F: stride in cube output, mulliken charges
	  back to medium print level.

2006-01-12 20:11  mcgrath

	* [r4497] mc_moves.F: Set up for production, not EV curves

2006-01-11 16:49  fawzi

	* [r4493] OBJECTDEFS, cp_output_handling.F, input_cp2k_dft.F,
	  pw_env_methods.F, pw_env_types.F, pw_grids.F, pw_poisson_types.F,
	  qs_ks_methods.F: * cleaned up grid initialization
	  * fine xc grid option
	  * removed slater_koster files from OBJECTDEFS

2006-01-11 09:56  vondele

	* [r4492] qs_mo_types.F: fix printing of MOs

2006-01-11 00:37  marcella

	* [r4490] input_cp2k_dft.F, qs_linres_module.F, qs_linres_nmr_op.F,
	  qs_linres_nmr_utils.F, qs_linres_types.F, qs_operators_ao.F:
	  variables for nmr

2006-01-10 17:21  tlaino

	* [r4488] OBJECTDEFS, cp_files.F, cp_files_utils.F, dump.F:
	  rewriting of the move_file routine and moved to cp_files for
	  consistency (Thanks Joost).

2006-01-10 13:01  tlaino

	* [r4487] OBJECTDEFS, cp_files_utils.F, dump.F: Removing the
	  specific system call.. Please don't use nevermore this.. In few
	  architectures like catamount
	  the SYSTEM CALL cannot be used! Let's try to be as independent as
	  possible from these system calls.

2006-01-10 11:57  vondele

	* [r4486] qs_ot_scf.F: remove a repeated output

2006-01-10 06:57  vondele

	* [r4485] dump.F: indicate the 'real fix', i.e. there should be no
	  system calls out of the machine files as the
	  argument to system is intrinsically non-portable.

2006-01-09 21:43  krack

	* [r4484] environment.F: Printing adjusted and WRITE statements
	  merged.
	  I hope this will work with all compilers.

2006-01-09 21:41  krack

	* [r4483] dump.F: This is a quick hack to allow the CALL SYSTEM()
	  in this module using the NAG compiler.
	  Such a direct call to SYSTEM should not be used here and a
	  m_system wrapper
	  routine in the machine(_arch) modules would be an appropriate
	  solution.

2006-01-09 15:46  mcgrath

	* [r4481] ewald_environment_types.F, topology.F: Some info doesn't
	  need to be printed for SILENT runs...want to do the same for
	  pw_grids, but globenv isn't there...

2006-01-09 15:25  vondele

	* [r4480] input_cp2k.F: please no output that is quadratic with
	  system size below high print level !

2006-01-09 11:33  tlaino

	* [r4478] bfgs_optimizer.F, cg_optimizer.F, environment.F,
	  geo_opt.F, global_types.F, harris_metropolis_mc.F, kg_scf.F,
	  mc_ensembles.F, md.F, md_run.F, qs_scf.F, termination.F,
	  xas_tp_scf.F: CG bug fix and improvements (resetting CG tests).
	  WALLTIME now available to all
	  RUN_TYPE. Cleaning of the old WALLTIME.

2006-01-09 10:01  vondele

	* [r4476] atomic_kind_types.F, cp_control_utils.F,
	  input_cp2k_dft.F, input_cp2k_subsys.F, paw_proj_set_types.F:
	  introduce SVD for GAPW, and new default radii for H.

2006-01-08 23:00  tlaino

	* [r4475] cg_optimizer.F, geo_opt.F: fixing external_control
	  termination for lbfgs and cg optimization

2006-01-08 11:08  tlaino

	* [r4474] cp_ddapc.F, cp_ddapc_methods.F, cp_ddapc_types.F: fixing
	  timings

2006-01-07 00:39  ikuo

	* [r4473] dump.F, environment.F, global_types.F, md_energies.F:
	  Move md restart file over to ".bak" instead of overwrite

2006-01-06 23:47  mcgrath

	* [r4472] mc_moves.F: Bug fix for AVBMC with biasing

2006-01-05 00:31  ikuo

	* [r4468] qs_rho0_ggrid.F: OpenMP fix for DEC

2006-01-04 22:30  ikuo

	* [r4467] colvar_methods.F, cp_ddapc_types.F, kg_environment.F,
	  qs_core_hamiltonian.F, qs_force.F, qs_scf_post.F: Make it Dec
	  compiler friendly.

2006-01-04 15:47  vondele

	* [r4463] harris_metropolis_mc.F, kg_gpw_correction.F,
	  mc_ensembles.F, mc_ge_moves.F, qs_rho_methods.F,
	  scf_control_types.F: some cleaning to help the prettifier

2006-01-04 15:10  vondele

	* [r4461] OBJECTDEFS, bsse.F, colvar.F, colvar_methods.F,
	  colvar_types.F, cp_subsystem_methods.F, cp_subsystem_types.F,
	  fist_environment.F, input_cp2k_colvar.F, input_cp2k_motion.F,
	  input_cp2k_subsys.F, kg_environment.F, md.F, metadynamics.F,
	  metadynamics_types.F, qmmm_init.F, qs_environment.F, qs_main.F,
	  topology_input.F, topology_types.F: must be zen ... separated
	  colvars from metadynamics and moved them to subsys

2006-01-03 22:28  tlaino

	* [r4458] cp2k_runs.F: fixing memory leaks

2006-01-03 00:35  tlaino

	* [r4457] cp_ddapc_methods.F: still some more work..

2006-01-02 23:10  tlaino

	* [r4456] cp_ddapc_methods.F: minor rewriting of few loops for
	  speed-up in parallel.. resetting related regtests due to
	  10^-11 numerical differences (reordering of instructions)

2006-01-02 12:52  vondele

	* [r4455] input_cp2k_motion.F, metadynamics.F: remove redundant
	  ncolvar from input

2006-01-02 12:03  vondele

	* [r4454] kg_environment_types.F, mc_moves.F,
	  qs_environment_types.F, qs_numerical_pressure.F: removed TABs

2006-01-02 11:56  vondele

	* [r4453] input_cp2k_colvar.F, input_cp2k_motion.F,
	  input_cp2k_subsys.F: prettified

2006-01-02 11:50  vondele

	* [r4452] OBJECTDEFS, input_cp2k_colvar.F, input_cp2k_motion.F,
	  input_cp2k_subsys.F: giving colvar its own section for later
	  reuse

2006-01-02 09:28  vondele

	* [r4451] OBJECTDEFS, colvar.F, colvar_types.F, metadynamics.F,
	  metadynamics_types.F: separating colvar and metadynamics a bit
	  (towards constraints). Prettifying these files

2006-01-01 22:23  tlaino

	* [r4450] bfgs_optimizer.F, cg_optimizer.F, fist_environment.F,
	  force_env_methods.F, geo_opt.F, gopt_f_types.F, input_cp2k.F,
	  input_cp2k_mm.F, kg_environment.F, particle_types.F,
	  print_key_types.F, qs_environment.F, qs_ep_methods.F,
	  qs_mo_types.F, qs_scf.F: get few print keys working:
	  atomic_coordinates, interatomic_distances, mo_cartesian,
	  mo_occupation, mo_eigenvalues, mo_eigenvectors.

2006-01-01 21:05  vondele

	* [r4449] atomic_kind_list_types.F, atomic_kind_types.F,
	  bfgs_optimizer.F, bsse.F, cg_optimizer.F, colvar.F, constraint.F,
	  cp2k_runs.F, cp2k_units.F, cp_array_i_utils.F,
	  cp_array_logical_utils.F, cp_array_r_utils.F, cp_blacs_env.F,
	  cp_cfm_basic_linalg.F, cp_cfm_diag.F, cp_cfm_types.F,
	  cp_common_uses.h, cp_control_types.F, cp_control_utils.F,
	  cp_ddapc_methods.F, cp_ddapc_types.F, cp_fm_basic_linalg.F,
	  cp_fm_cholesky.F, cp_fm_diag.F, cp_fm_pool_types.F,
	  cp_fm_struct.F, cp_fm_types.F, cp_fm_vect.F,
	  cp_lbfgs_optimizer_gopt.F, cp_linked_list_3d_r.F,
	  cp_linked_list_char.F, cp_linked_list_fm.F, cp_linked_list_int.F,
	  cp_linked_list_logical.F, cp_linked_list_pw.F,
	  cp_linked_list_real.F, cp_linked_list_rs.F, cp_linked_list_sm.F,
	  cp_linked_list_val.F, cp_linked_list_xc_deriv.F,
	  cp_matrix_utils.F, cp_output_handling.F, cp_para_env.F,
	  cp_para_types.F, cp_parser.F, cp_prep_globals.h,
	  cp_rs_pool_types.F, cp_sm_pool_types.F, cp_sm_struct.F,
	  cp_subsystem_methods.F, cp_subsystem_types.F, cp_units.F,
	  dg_rho0_types.F, dg_types.F, dgs.F, distribution_1d_types.F,
	  distribution_2d_types.F, distribution_methods.F, dump.F,
	  dynamical_coeff_types.F, environment.F,
	  ewald_environment_types.F, ewald_pw_methods.F, ewald_pw_types.F,
	  ewald_spline_util.F, ewalds.F, extended_system_types.F,
	  f77_interface.F, farming_types.F, fermi.F, fist_debug.F,
	  fist_environment.F, fist_environment_types.F, fist_force.F,
	  fist_main.F, fist_nonbond_env_types.F, force_env_methods.F,
	  force_env_types.F, force_field_types.F, force_fields.F,
	  gaussian_gridlevels.F, geo_opt.F, global_types.F, gopt_f_types.F,
	  harris_energy_types.F, harris_env_types.F, harris_force.F,
	  harris_force_types.F, harris_functional.F,
	  harris_metropolis_mc.F, hartree_local_3centers.F,
	  hartree_local_methods.F, hartree_local_types.F, input_cp2k.F,
	  input_enumeration_types.F, input_parsing.F,
	  input_section_types.F, kg_density.F, kg_diis_methods.F,
	  kg_diis_types.F, kg_energy.F, kg_energy_utils.F,
	  kg_environment.F, kg_environment_methods.F,
	  kg_environment_types.F, kg_force.F, kg_gpw_collocate_den.F,
	  kg_gpw_correction.F, kg_gpw_fm_mol_methods.F,
	  kg_gpw_fm_mol_types.F, kg_gpw_fm_mol_utils.F,
	  kg_gpw_pw_env_methods.F, kg_gpw_pw_env_types.F,
	  kg_gpw_wf_history.F, kg_kxc.F, kg_main.F, kg_rho_methods.F,
	  kg_rho_types.F, kg_rspw_methods.F, kg_rspw_types.F, kg_scf.F,
	  kg_scf_types.F, l_utils.F, level_shift.F, mc_ensembles.F,
	  mc_environment_types.F, mc_ge_moves.F, mc_misc.F, mc_moves.F,
	  mc_types.F, md.F, md_energies.F, md_environment_types.F,
	  md_run.F, metadynamics.F, metadynamics_types.F,
	  mm_collocate_potential.F, mol_kind_new_list_types.F,
	  mol_new_list_types.F, molecular_states.F, mt_util.F, mulliken.F,
	  nddo_methods.F, pair_potential_types.F, particle_list_types.F,
	  particle_types.F, paw_proj_set_types.F, pme.F, print_key_types.F,
	  pw_env_methods.F, pw_env_types.F, pw_poisson_types.F,
	  pw_pool_types.F, pw_spline_utils.F, pw_types.F, qmmm_elpot.F,
	  qmmm_ff_fist.F, qmmm_gaussian_data.F, qmmm_gaussian_init.F,
	  qmmm_gaussian_input.F, qmmm_gaussian_types.F, qmmm_init.F,
	  qmmm_links_methods.F, qmmm_methods.F, qmmm_per_elpot.F,
	  qmmm_pw_grid.F, qmmm_topology_util.F, qmmm_types.F,
	  qs_charges_types.F, qs_debug.F, qs_diis.F, qs_diis_types.F,
	  qs_environment_methods.F, qs_environment_types.F,
	  qs_ep_methods.F, qs_ep_types.F, qs_gapw_densities.F,
	  qs_kpp1_env_methods.F, qs_kpp1_env_types.F, qs_ks_atom.F,
	  qs_ks_methods.F, qs_ks_qmmm_methods.F, qs_ks_qmmm_types.F,
	  qs_ks_types.F, qs_linres_methods.F, qs_linres_module.F,
	  qs_linres_nmr_op.F, qs_linres_nmr_utils.F, qs_linres_types.F,
	  qs_loc_control.F, qs_loc_methods.F, qs_loc_types.F,
	  qs_loc_utils.F, qs_local_rho_types.F, qs_main.F,
	  qs_matrix_pools.F, qs_mo_methods.F, qs_mo_types.F,
	  qs_numerical_pressure.F, qs_oce_methods.F, qs_oce_types.F,
	  qs_operators_ao.F, qs_p_env_methods.F, qs_p_env_types.F,
	  qs_p_sparse_psi.F, qs_rho0_ggrid.F, qs_rho0_methods.F,
	  qs_rho0_types.F, qs_rho_atom_methods.F, qs_rho_methods.F,
	  qs_rho_types.F, qs_scf.F, qs_scf_post.F, qs_scf_types.F,
	  qs_semi_empirical_hamiltonian.F, qs_tddfpt_eigensolver.F,
	  qs_tddfpt_module.F, qs_tddfpt_types.F, qs_tddfpt_utils.F,
	  qs_vxc_atom.F, qs_wf_history_methods.F, qs_wf_history_types.F,
	  realspace_grid_types.F, scf_control_types.F, simulation_cell.F,
	  sparse_matrix_types.F, splines.F, sto_ng.F, termination.F,
	  topology.F, topology_input.F, topology_psf.F, topology_types.F,
	  topology_util.F, virial_methods.F, virial_types.F, xas_control.F,
	  xas_env_types.F, xas_methods.F, xas_tp_scf.F, xc.F, xc_atom.F,
	  xc_cs1_new.F, xc_derivative_desc.F, xc_derivative_set_types.F,
	  xc_derivative_types.F, xc_derivatives.F, xc_exchange_gga_new.F,
	  xc_hcth.F, xc_ke_gga_new.F, xc_lyp_new.F, xc_optx.F, xc_pade.F,
	  xc_pbe.F, xc_perdew86_new.F, xc_perdew_wang_new.F,
	  xc_perdew_zunger_new.F, xc_rho_cflags_types.F,
	  xc_rho_set_types.F, xc_tfw_new.F, xc_thomas_fermi_new.F,
	  xc_tpss.F, xc_vwn_new.F, xc_xalpha_new.F, xc_xbecke88.F: get rid
	  of cp_prep_globals.h, use cp_common_uses.h instead (this avoids
	  confusion about which procedures to include from cp_log_handling
	  and cp_error_handling, which depended on the preprocessor
	  settings). If you've locally modified cp_prep_globals.h you'll
	  need to put those changes in cp_common_uses.h

2006-01-01 20:16  vondele

	* [r4448] atom_util.F, cp_array_utils.F, cp_units.F, f77_int_low.F,
	  f77_interface.F, input_cp2k_dft.F, input_cp2k_mm.F,
	  input_cp2k_qmmm.F, input_cp2k_subsys.F, input_section_types.F,
	  kg_diis_types.F, kg_environment_types.F, lapack.F,
	  metadynamics_types.F, pw_poisson_methods.F, qs_diis_types.F,
	  qs_prop_store_types.F, topology.F, xc_xbecke88.F: add IMPLICIT
	  NONE

2005-12-30 19:48  tlaino

	* [r4447] cp_parser.F, force_fields.F, topology_psf.F: bugfix for
	  parallel execution for fist and qm/mm. -> parser_get_next_line

2005-12-30 13:50  vondele

	* [r4446] cp_output_handling.F: bugfix: seems like res can be
	  returned uninitialised, leading to random printing

2005-12-30 08:16  tlaino

	* [r4445] cp_ddapc_forces.F, cp_ddapc_methods.F: bug fix for real
	  part of the ewald contribution.. regtest ok!

2005-12-30 06:24  tlaino

	* [r4444] OBJECTDEFS, cp_ddapc.F, cp_ddapc_forces.F,
	  cp_ddapc_methods.F, cp_ddapc_types.F, ewald_spline_util.F,
	  input_cp2k_dft.F, input_cp2k_qmmm.F, pw_grids.F,
	  pw_spline_utils.F, qmmm_electrostatic_methods.F, qmmm_methods.F,
	  qmmm_per_elpot.F, qmmm_types.F, qs_environment.F,
	  qs_environment_types.F, qs_scf_post.F: (1) Fast construction of
	  the Gterm for the periodic QM/MM and also for the bloechl
	  decoupling.
	  An additional keyword (for this last case) was added
	  (ANALYTICAL_GTERM) to retrieve the original
	  Ewald scheme. No analytical procedure has been left for QM/MM (th
	  enew interpolated Spline is highly reliable and
	  accurate).
	  (2) Bug fix printing atomic density derived charges without
	  providing the section
	  Added relative new regtests

2005-12-27 19:56  tlaino

	* [r4443] OBJECTDEFS, atom_types.F, cp_parser.F, force_fields.F,
	  parser.F, topology.F, topology_input.F, topology_psf.F: Get rid
	  of the old parser. Improving the reading of the CHARMM FF.
	  commenting the code that was using the old parser in the ATOM
	  module.

2005-12-27 10:09  tlaino

	* [r4442] topology_util.F: bug fix for setting element in atomic
	  kind.. downgrading failure_level to warning_level for
	  check_subsys_element

2005-12-23 16:00  krack

	* [r4441] xray_diffraction.F: Works now also in parallel

2005-12-23 15:59  krack

	* [r4440] qs_collocate_density.F: gsq_max argument added (controls
	  the maximum g vector modulus calculated)

2005-12-23 15:58  krack

	* [r4439] qs_ks_methods.F, qs_scf.F: Print format adjusted (only
	  GAPW)

2005-12-23 15:57  krack

	* [r4438] message_passing.F: wrapper routines for mpi_gatherv added

2005-12-23 13:32  tchassai

	* [r4437] xc.F: Bugfix

2005-12-23 13:30  fawzi

	* [r4436] input_cp2k_dft.F: higher print level for mulliken and
	  xray

2005-12-23 00:05  marcella

	* [r4435] print_key_types.F, qs_linres_module.F,
	  qs_linres_nmr_utils.F, qs_linres_types.F, qs_loc_control.F,
	  qs_operators_ao.F: linres: a small step forward

2005-12-22 22:52  fawzi

	* [r4434] cp_ddapc.F, cp_output_handling.F,
	  fist_environment_types.F, input_cp2k_dft.F, kg_environment.F,
	  kg_environment_types.F, qmmm_electrostatic_methods.F,
	  qmmm_methods.F, qs_environment.F, qs_environment_types.F,
	  qs_ks_methods.F, qs_scf_post.F, realspace_grid_types.F:
	  print_keys
	  smaller bugfixes

2005-12-21 10:06  marcella

	* [r4433] cp_control_utils.F, input_constants.F, input_cp2k_dft.F,
	  input_val_types.F, print_key_types.F, qs_core_hamiltonian.F,
	  qs_environment.F, qs_linres_methods.F, qs_linres_module.F,
	  qs_p_env_types.F, qs_scf_post.F, xas_control.F, xas_methods.F: in
	  the process of getting linres working

2005-12-21 08:38  tlaino

	* [r4432] kg_ppl.F: Oooppssss.. bug fix for the latest introduced
	  bug ;-) Still memory leak free ;-)

2005-12-20 23:12  tlaino

	* [r4431] kg_energy.F, kg_ppl.F, mc_run.F: Cleaning memory leaks
	  for KG and MC.. CP2K again memory leak free ;-)

2005-12-20 22:01  mcgrath

	* [r4430] mc_misc.F: Still more tweaking with the .dat file...can't
	  wait until I can remove it

2005-12-20 21:36  tlaino

	* [r4429] OBJECTDEFS, ao_types.F, atom_module.F, atom_types.F,
	  atomic_kind_types.F, atoms_input.F, basis_set_types.F,
	  bfgs_optimizer.F, cg_optimizer.F, cg_test.F,
	  checkpoint_handler.F, coefficient_lists.F, coefficient_types.F,
	  cp2k_runs.F, cp2k_units.F, cp_control_utils.F,
	  cp_linked_list_rs.F, cp_log_handling.F, cp_matrix_utils.F,
	  density_types.F, dg_rho0_types.F, dgs.F, dynamical_coeff_types.F,
	  environment.F, ewald_environment_types.F,
	  external_potential_types.F, f77_interface.F, farming_methods.F,
	  fist_debug.F, fist_environment.F, fist_force.F,
	  fist_force_numer.F, fist_main.F, fist_neighbor_list_control.F,
	  fist_neighbor_lists.F, fist_nonbond_force.F, force_fields.F,
	  gaussian_gridlevels.F, geo_opt.F, global_types.F, gopt_f_types.F,
	  hartree_local_types.F, init_extended_system_types.F,
	  init_extended_system_variables.F, kg_core.F, kg_energy.F,
	  kg_environment.F, kg_force.F, kg_gpw_fm_mol_utils.F, kg_intra.F,
	  kg_kxc.F, kg_neighbor_lists.F, kg_ppl.F, kg_scf.F,
	  library_tests.F, mc_types.F, md.F, memory_utilities.F,
	  metadynamics.F, molecular_states.F, molecule_kind_types.F,
	  nddo_methods.F, nhc_mapping.F, orbital_transformation_matrices.F,
	  parser.F, particle_types.F, paw_proj_set_types.F, pme.F,
	  pw_grids.F, qmmm_electrostatic_methods.F, qmmm_gaussian_data.F,
	  qmmm_gaussian_init.F, qmmm_gaussian_input.F, qmmm_pw_grid.F,
	  qmmm_topology_util.F, qs_collocate_density.F, qs_core_energies.F,
	  qs_core_hamiltonian.F, qs_environment.F, qs_ep_methods.F,
	  qs_force.F, qs_interactions.F, qs_ks_methods.F,
	  qs_local_rho_types.F, qs_main.F, qs_mo_types.F,
	  qs_neighbor_lists.F, qs_oce_types.F, qs_ot.F,
	  qs_ot_eigensolver.F, qs_ot_scf.F, qs_overlap.F,
	  qs_p_env_methods.F, qs_parser.F, qs_scf.F, qs_scf_post.F,
	  qs_semi_empirical_hamiltonian.F, qs_tddfpt_module.F,
	  qs_tddfpt_utils.F, qs_wf_history_methods.F, real_space_test.F,
	  realspace_grid_types.F, scf_control_types.F,
	  semi_empirical_utils.F, simulation_cell.F, sparse_matrix_types.F,
	  spme.F, termination.F, topology_input.F, topology_pdb.F,
	  topology_psf.F, topology_util.F, topology_xyz.F, xc.F,
	  xc_rho_set_types.F: Many things: (1) globenv is now only a
	  POINTER (2) bug fix for GEEP_LIB and added
	  the expansion up to 18 gaussian (16, 17 and 18 with the
	  corresponding regtests)
	  (3) First major clean to remove all TARGET declaration in CP2K..
	  (4) removed two
	  files: coefficient_lists.F and density_types.F (not used in
	  cp2k). Still more work to
	  clean completely the TARGET declaration

2005-12-20 16:53  gtb

	* [r4428] kg_energy.F: looking for a possible leak

2005-12-20 08:19  vondele

	* [r4427] message_passing.F: switch to walltime for mpi performance

2005-12-19 19:34  mcgrath

	* [r4426] mc_ensembles.F, mc_misc.F, mc_run.F: Got MC working with
	  KG

2005-12-19 15:45  vondele

	* [r4424] qs_grid_atom.F: use input constants for the integration
	  grids

2005-12-19 15:22  tlaino

	* [r4423] input_cp2k_mm.F: bug fix

2005-12-19 11:10  tlaino

	* [r4422] colvar.F, cp_subsystem_methods.F, fist_environment.F,
	  input_cp2k_motion.F, metadynamics.F, qmmm_topology_util.F,
	  topology.F, topology_input.F, topology_pdb.F, topology_util.F:
	  Recovering Metadynamics in CP2K.. bug fix for waring in
	  set_atm_mass and set_bond also for CP2K and
	  not only for QM/MM. Some cosmetics around

2005-12-18 07:15  cjmundy

	* [r4418] pw_types.F: *More Joost trickery.
	  *Regtests should work again

2005-12-18 06:43  cjmundy

	* [r4417] input_cp2k_motion.F: Added PV_AVA and PV_NUM

2005-12-18 05:08  cjmundy

	* [r4416] md.F, qs_environment_methods.F, realspace_grid_types.F:
	  *Reinstated PV_AVA and PV_NUM for QS virial (almost there)
	  *Fixed bug in qs_environment_methods
	  *Used an idea of Joost to fix timings problem when grids rebuilt

2005-12-17 18:53  tlaino

	* [r4415] cp_subsystem_methods.F: bug fix for the warning in
	  set_atm_mass and create_bond..

2005-12-17 12:52  tlaino

	* [r4414] input_cp2k_motion.F, md.F, md_run.F: Bug fix for
	  argon_nph_plastic.. since PV_AVA e PV_NUM were not used I cleaned
	  them
	  simpar struct.. Resetting other two missed bloechl regtest and
	  also KG new regtest due to
	  a wrong choice of test type

2005-12-17 10:10  tlaino

	* [r4413] cp_ddapc.F, cp_ddapc_methods.F, input_cp2k.F,
	  qmmm_per_elpot.F: Bug fix for CMPLX.. resetting one failing
	  regtest. bug fix for some printing information..
	  Give a default name for PROJECT.

2005-12-17 09:18  krack

	* [r4412] qs_scf_post.F, xray_diffraction.F: switching back to old
	  output file handling
	  printing now only on request

2005-12-17 08:02  krack

	* [r4411] xray_diffraction.F: fix memory leak

2005-12-17 01:57  gtb

	* [r4409] kg_energy.F: NEW functionality:
	  Standard KG calculation of only energy without forces
	  is now impmemented

2005-12-16 18:31  mcgrath

	* [r4408] mc_ensembles.F: Fixed a parallel bug

2005-12-16 17:13  tlaino

	* [r4407] OBJECTDEFS, cp_ddapc.F, cp_ddapc_forces.F,
	  cp_ddapc_methods.F, cp_ddapc_types.F, mt_util.F, pw_grids.F,
	  qmmm_init.F, qmmm_per_elpot.F, qmmm_pw_grid.F,
	  qs_environment_types.F, qs_scf_post.F: Major rewriting of the
	  routines for multipole decoupling (speed-up), bug fix for
	  bounds_local in qmmm
	  printing information for the periodic qmmm run. Resetting the
	  corresponding tests giving wrong results
	  for numerics

2005-12-16 16:05  vondele

	* [r4406] qs_scf.F: back to more reasonable formats

2005-12-16 16:02  vondele

	* [r4405] print_key_types.F: do not use random additional precision
	  (at least on location less)

2005-12-16 15:48  krack

	* [r4404] OBJECTDEFS, input_cp2k_dft.F, qs_collocate_density.F,
	  qs_scf_post.F, xray_diffraction.F: new property: calculation of
	  coherent X-ray diffraction spectrum
	  first stage: slow (not optimized)

2005-12-16 15:46  vondele

	* [r4403] cp_control_types.F, pw_env_methods.F: new input bug fix,
	  do not use distributed grids randomly

2005-12-16 15:44  krack

	* [r4402] memory_utilities.F: (re)allocate function for complex
	  data type

2005-12-16 15:38  krack

	* [r4401] cp_output_handling.F: typo

2005-12-16 06:38  cjmundy

	* [r4400] OBJECTDEFS, ewald_pw_methods.F, fist_force.F,
	  force_env_methods.F, input_cp2k_subsys.F, integrator.F,
	  kg_environment.F, kg_environment_types.F, md.F, md_run.F,
	  pw_env_methods.F, qs_core_hamiltonian.F, qs_energy.F,
	  qs_environment_types.F, qs_force.F, virial_types.F: *Towards
	  viral for QS. Still need term for XC.
	  Jochen Schmidt wrote these routines
	  *Fixed bug in input_cp2k_subsys. Now
	  reads in when units are in Bohr
	  *Will committ test for pressure soon.
	  *Added Virial to KG_TYPES

2005-12-16 06:35  cjmundy

	* [r4399] qs_numerical_pressure.F: Numerical pressure calculation
	  for QS

2005-12-15 20:08  mcgrath

	* [r4397] mc_control.F, mc_coordinates.F, mc_ensembles.F,
	  mc_environment_types.F, mc_ge_moves.F, mc_misc.F,
	  mc_move_control.F, mc_run.F, mc_types.F: Cleaned up some stuff,
	  got MC working with Fist again.

2005-12-14 22:03  vondele

	* [r4396] cp_control_utils.F, input_cp2k_dft.F: fix last newinput
	  runtime failure

2005-12-14 13:53  tchassai

	* [r4394] qs_tddfpt_module.F: Replace temp with query.

2005-12-14 13:51  tchassai

	* [r4393] xc_pot_saop.F: Fix memory leaks.

2005-12-13 21:36  marcella

	* [r4392] input_val_types.F: memory leaks?

2005-12-13 21:27  marcella

	* [r4391] qs_scf_post.F: some memory leaks

2005-12-13 18:58  marcella

	* [r4388] input_cp2k_dft.F, kg_environment.F, kg_gpw_correction.F,
	  kg_gpw_pw_env_methods.F: some fixing for KG

2005-12-13 17:28  mcgrath

	* [r4386] mc_control.F: This should take care of the memory leak

2005-12-13 16:29  mcgrath

	* [r4380] mc_control.F, mc_misc.F, mc_types.F: Volume stuff working
	  again.

2005-12-13 15:58  tchassai

	* [r4378] qs_kpp1_env_methods.F: Refactoring: replace temp with
	  query (See Fowler p. 120)

2005-12-13 15:46  tchassai

	* [r4377] qs_kpp1_env_methods.F: Fix tddfpt triplets.

2005-12-13 14:14  marcella

	* [r4376] qs_scf_post.F: get rid of globenv from qs_scf_post

2005-12-13 12:54  tlaino

	* [r4375] cp_ddapc.F: bug fix

2005-12-13 12:14  tlaino

	* [r4374] cp_ddapc.F: timings in routines

2005-12-13 11:38  marcella

	* [r4373] harris_metropolis_mc.F, input_cp2k_dft.F, qs_mo_types.F,
	  qs_scf.F, qs_scf_post.F, xas_methods.F, xas_tp_scf.F: restored
	  printing of MOS on output unit

2005-12-13 09:14  tchassai

	* [r4372] qs_scf_post.F: - Replaced globenv%ionode with ionode got
	  from logger
	  - Replaced globenv%scr with output_unit got from logger
	  - Try to fix memory leak

2005-12-13 09:03  tchassai

	* [r4371] qs_kpp1_env_methods.F: DFT%METHOD --> DFT%QS%METHOD

2005-12-13 09:01  tchassai

	* [r4370] qs_scf_post.F: Make module more consistent.

2005-12-13 08:18  tchassai

	* [r4369] qs_scf.F, qs_scf_post.F: Reactivated Lumo printing in
	  scf_post_calculation for tddfpt fix.

2005-12-13 08:11  vondele

	* [r4368] cp2k.F: test

2005-12-12 15:11  krack

	* [r4367] fist_neighbor_lists.F, kg_core.F, qs_core_energies.F,
	  qs_neighbor_lists.F: Set an upper limit for the subcell grid size

2005-12-12 12:39  tlaino

	* [r4364] cp_ddapc.F: bug fix for charge. Faster implementation

2005-12-12 11:18  marcella

	* [r4363] qs_ks_methods.F, qs_scf.F: bug fixed to restart with
	  different number of MOs

2005-12-09 19:46  mcgrath

	* [r4362] input_cp2k_motion.F, mc_ge_moves.F, mc_run.F, mc_types.F:
	  MC now completely uses new input (sorry for the delay...flu :-( )

2005-12-09 14:13  mcgrath

	* [r4360] input_cp2k_motion.F, mc_control.F, mc_types.F: fixed one
	  regtest

2005-12-08 15:56  marcella

	* [r4356] hartree_local_2centers.F, paw_proj_set_types.F,
	  qs_all_potential.F, qs_integrate_potential.F, qs_interactions.F,
	  qs_neighbor_lists.F, qs_rho0_methods.F, qs_rho_atom_methods.F:
	  fixed bug in the calculation of the max radius for the 3 center
	  lists

2005-12-08 13:17  tlaino

	* [r4355] cp_ddapc.F: bug fix for multipole decouple (now uses the
	  real numerical charge). resetting the related regtest

2005-12-07 21:12  marcella

	* [r4354] input_constants.F: xes emission

2005-12-07 20:38  marcella

	* [r4353] input_cp2k_dft.F, qs_scf.F, xas_control.F, xas_methods.F,
	  xas_tp_scf.F: x-ray emission

2005-12-07 19:33  ikuo

	* [r4352] atom_types.F, cp_control_types.F, density_types.F,
	  environment.F, ewald_environment_types.F, farming_methods.F,
	  harris_energy_types.F, harris_env_types.F, harris_force_types.F,
	  mc_ge_moves.F, md_conserved_quantities.F, pw_poisson_methods.F,
	  pw_poisson_types.F, pw_types.F, qs_ep_methods.F,
	  qs_linres_methods.F, qs_linres_nmr_utils.F, qs_ot.F,
	  qs_wf_history_methods.F, radial_grids.F, slater_koster_test.F:
	  Cleanup for DEC and fix all warnings on DEC compiler

2005-12-07 18:20  tlaino

	* [r4351] cp_ddapc.F: bug fix in ewald decoupling part

2005-12-07 18:19  tlaino

	* [r4350] qmmm_electrostatic_methods.F: removing a write statement

2005-12-07 18:17  tlaino

	* [r4349] cp_control_types.F, cp_control_utils.F,
	  harris_metropolis_mc.F, input_cp2k_dft.F: making more rational
	  the settings of eps_default and so on.. cleaning eps_pgf_aux not
	  used anymore..

2005-12-07 15:58  gtb

	* [r4347] init_extended_system_types.F, kg_rspw_methods.F,
	  nhc_mapping.F: fixing for new input

2005-12-07 13:50  tchassai

	* [r4346] qs_kpp1_env_methods.F: Remove duplicated code.

2005-12-07 12:54  tchassai

	* [r4345] xc.F: Deleted two now superfluous comments.

2005-12-07 12:51  tchassai

	* [r4344] kg_kxc.F, xc.F, xc_rho_set_types.F: Refactoring of the
	  xc_rho_set_and_dset_create routine with small
	  changes in xc_rho_set_types.F and kg_kxc.F to adapt.

2005-12-07 12:47  tchassai

	* [r4343] input_section_types.F: Added accessor functions that can
	  be used instead of passing a variable
	  in the parameter list of a subroutine call. This should make the
	  code
	  a lot simpler. See xc_rho_set_and_dset_create in xc.F as an
	  example.

2005-12-07 11:18  vondele

	* [r4342] OBJECTDEFS, harris_metropolis_mc.F,
	  init_extended_system_types.F, initialize_extended_system_types.F,
	  md_run.F: make name shorter than 32 characters

2005-12-07 10:05  tlaino

	* [r4341] cp2k_runs.F: bug fix for PGI

2005-12-06 14:00  vondele

	* [r4340] metadynamics.F: quick fix for breakage

2005-12-06 12:17  vondele

	* [r4339] colvar.F, metadynamics.F: first steps towards fixing
	  metadynamics

2005-12-05 18:55  tkuehne

	* [r4338] harris_force.F, harris_functional.F: harris_functional.F
	  & harris_force.F: Preparation for LSDA

2005-12-05 16:46  tlaino

	* [r4337] cp_control_types.F, cp_control_utils.F,
	  input_cp2k_motion.F: Semi-empirical ALMOST working..

2005-12-05 13:47  tlaino

	* [r4336] force_fields.F: ops.. now FIST is really fully
	  recovered..

2005-12-04 22:21  fawzi

	* [r4334] input_section_types.F: leaks --

2005-12-04 18:06  fawzi

	* [r4333] input_cp2k_dft.F, input_parsing.F: fixing hcth 120,
	  checking for extra param in input files

2005-12-04 09:56  tlaino

	* [r4330] constraint.F, force_fields.F: bug fix new input..FIST is
	  fully recovered.. YAHOOOOO ;-) !

2005-12-03 21:45  fawzi

	* [r4329] input_cp2k_motion.F, md.F: fixing default values of
	  nose,...

2005-12-03 19:18  vondele

	* [r4327] input_cp2k_motion.F: just spelling

2005-12-03 14:45  vondele

	* [r4324] cp2k.F: test regtest

2005-12-03 13:34  vondele

	* [r4323] cp2k.F: test regtest

2005-12-02 18:52  tlaino

	* [r4322] atomic_kind_types.F, cp_control_utils.F, fftsg_lib.F,
	  input_cp2k_dft.F, qs_scf.F: bug fix for qm/mm .. regtest fully
	  recovered.. YAHOOOOOO! ;-)

2005-12-02 15:34  tkuehne

	* [r4319] harris_force.F: harris_force.F: Memory leak fix

2005-12-02 14:38  fawzi

	* [r4317] constraint.F, cp_units.F, force_fields.F,
	  input_cp2k_mm.F, input_cp2k_motion.F, input_cp2k_subsys.F, md.F:
	  fist mostly fixed

2005-12-02 14:10  vondele

	* [r4312] cp2k_runs.F, input_cp2k.F, input_cp2k_dft.F: fixing
	  regtests

2005-12-02 13:57  tkuehne

	* [r4311] harris_force.F: harris_force.F: Emergency hack to employ
	  Fawzi's changes into my newest version,
	  which I unfortunately check-in before I recognized it. Sorry!
	  The failing harris regtests are going to be resetted.

2005-12-02 12:41  tkuehne

	* [r4310] harris_force.F: Formerly harris_force_Final.F

2005-12-02 12:41  tkuehne

	* [r4309] harris_force.F: Formerly harris_force_clean.F

2005-12-02 12:40  tkuehne

	* [r4308] harris_force.F: Formerly harris_force_FK.F

2005-12-02 12:40  tkuehne

	* [r4307] harris_force.F: Step5, formerly harris_force_save.F

2005-12-02 12:39  tkuehne

	* [r4306] harris_force.F: Step4, formerly harris_force_CVS.F

2005-12-02 12:38  tkuehne

	* [r4305] harris_force.F: harris_force.F: Step2 of my major cleanup

2005-12-02 12:35  tkuehne

	* [r4304] harris_force.F: harris_force.F: First cleanup

2005-12-02 12:32  tkuehne

	* [r4303] harris_functional.F, qs_force.F, qs_ks_methods.F:
	  harris_functional.F: Minor changing concerning the right
	  denisties
	  qs_force.F: removal of fast flag
	  qs_ks_methods.F: Making calc_rho_tot_gspace public

2005-12-02 12:20  marcella

	* [r4302] atomic_kind_types.F, input_cp2k_dft.F,
	  input_cp2k_subsys.F, paw_proj_set_types.F, qs_environment.F:
	  options for GAPW

2005-12-02 11:07  tkuehne

	* [r4301] harris_env_types.F, harris_force.F, harris_functional.F,
	  qs_rho_methods.F, qs_scf.F: qs_scf.F: Changes due to the FD Debug
	  mode for the Harris forces
	  qs_rho_methods.F: Additional multiplier for the function
	  diff_rho_type
	  harris_functional.F: Minor cleanup
	  harris_env_type: Removal of Hamiltonian & KS matrices
	  harris_force.F: Some refactoring

2005-12-02 10:11  tchassai

	* [r4299] integrator.F: Workaround for PGI 6.0.5

2005-12-02 09:39  vondele

	* [r4298] cp2k.F: regtest test

2005-12-02 00:24  fawzi

	* [r4296] OBJECTDEFS, atomic_kind_types.F, atoms_input.F,
	  basis_set_types.F, bsse.F, coefficient_types.F, coefficients.F,
	  colvar.F, cp2k_runs.F, cp__el_name__pool_types.instantiation,
	  cp_common_uses.h, cp_control_types.F, cp_control_utils.F,
	  cp_ddapc.F, cp_error_handling.F, cp_log_handling.F,
	  cp_output_handling.F, cp_parser.F, cp_rs_pool_types.F,
	  cp_units.F, density_types.F, dynamical_coeff_types.F,
	  environment.F, ewald_environment_types.F, ewald_pw_methods.F,
	  ewald_pw_types.F, external_potential_types.F, f77_interface.F,
	  farming_methods.F, fftsg_lib.F, fist_environment.F,
	  fist_environment_types.F, fist_force.F, force_env_methods.F,
	  force_env_types.F, force_fields.F, global_types.F,
	  gopt_f_types.F, green_methods.F, green_types.F, harris_force.F,
	  harris_functional.F, harris_metropolis_mc.F, hartree.F,
	  input_constants.F, input_cp2k.F, input_cp2k_dft.F,
	  input_cp2k_mm.F, input_cp2k_motion.F, input_cp2k_subsys.F,
	  input_keyword_types.F, input_parsing.F, input_section_types.F,
	  input_val_types.F, kg_energy.F, kg_environment.F,
	  kg_environment_types.F, kg_force.F, kg_gpw_correction.F,
	  kg_gpw_fm_mol_utils.F, kg_gpw_pw_env_methods.F,
	  kg_gpw_pw_env_types.F, kg_kxc.F, kg_rspw_methods.F,
	  kg_rspw_types.F, kg_scf.F, library_tests.F, mc_misc.F, md.F,
	  metadynamics.F, molecule_kind_types.F, mt_util.F, nddo_methods.F,
	  particle_types.F, pme.F, pw_env_methods.F, pw_env_types.F,
	  pw_grid_types.F, pw_grids.F, pw_poisson_methods.F,
	  pw_poisson_types.F, pw_pool_types.F, pw_spline_utils.F,
	  pw_types.F, pws.F, qmmm_electrostatic_methods.F, qmmm_elpot.F,
	  qmmm_gaussian_init.F, qmmm_gaussian_input.F, qmmm_init.F,
	  qmmm_methods.F, qmmm_per_elpot.F, qmmm_pw_grid.F,
	  qs_collocate_density.F, qs_environment.F, qs_environment_types.F,
	  qs_ep_methods.F, qs_force.F, qs_kpp1_env_methods.F,
	  qs_ks_methods.F, qs_ks_qmmm_methods.F, qs_ks_types.F,
	  qs_loc_control.F, qs_mo_types.F, qs_ot_scf.F,
	  qs_prop_store_types.F, qs_rho_methods.F, qs_scf.F, qs_scf_post.F,
	  qs_tddfpt_module.F, qs_vxc_atom.F, real_space_test.F,
	  realspace_grid_types.F, scf_control_types.F, simulation_cell.F,
	  soft_basis_set.F, spme.F, termination.F, topology_input.F,
	  xas_control.F, xas_tp_scf.F, xc.F, xc_atom.F,
	  xc_derivative_set_types.F, xc_derivatives.F, xc_pot_saop.F,
	  xc_rho_cflags_types.F, xc_rho_set_types.F, xc_utils.F,
	  xc_xalpha_new.F: * new input
	  * poisson_env
	  * pw_grid_create
	  * many bugfixes & cleanup (so many that I forgot which)
	  * not all regtest pass !
	  * xc: use section instead of xc_control

2005-11-29 17:46  tlaino

	* [r4291] mathlib.F: removing write statement

2005-11-29 12:53  vondele

	* [r4290] mathlib.F: added error on inverting matrices of 0 size,
	  could maybe kindly return as well.

2005-11-29 12:40  tchassai

	* [r4289] cp_control_types.F, input_constants.F, xc_utils.F:
	  Towards a self-consistent application of accurate xc potentials:
	  - expanded xc_control_type
	  - defined new input_constants
	  - added an read_xc_potential_section routine

2005-11-29 12:37  tchassai

	* [r4288] qs_ks_methods.F: Refactoring: extraced calc_v_sic_rspace
	  routine

2005-11-28 20:35  ikuo

	* [r4287] cp_fm_diag.F: fix for dsyevd call on dec for cxml lib

2005-11-28 16:41  tlaino

	* [r4286] cp_ddapc.F: just cosmetics

2005-11-28 16:40  tlaino

	* [r4285] topology_xyz.F: Bug fix for input coordinate as XYZ and
	  no PSF provided

2005-11-28 13:58  vondele

	* [r4284] hartree_local_3centers.F: rename another eps

2005-11-28 13:48  vondele

	* [r4283] qs_rho0_methods.F: renamed eps to something more clear

2005-11-28 11:29  vondele

	* [r4282] paw_proj_set_types.F: fix format

2005-11-28 11:26  vondele

	* [r4281] paw_proj_set_types.F: fix format

2005-11-25 20:23  cjmundy

	* [r4280] init_extended_system_variables.F,
	  initialize_extended_system_types.F, input_cp2k_motion.F, md.F:
	  New formate for nph calculations. CMASS is given
	  for the cell mass instead of TIMECON. This is better
	  for two reasons:
	  1) Now can directly compare against CPMD
	  2) TIMCON => npt % mass required a target
	  temperature which is not known in nph.
	  REGTEST will not change for the example.

2005-11-25 14:35  vondele

	* [r4278] whittaker.F: jgh: add general formula for the whittaker
	  functions

2005-11-24 22:23  cjmundy

	* [r4277] extended_system_initialize.F,
	  initialize_extended_types.F, nhc.F: Replaced with
	  initialize_extended_system_types, init_extended_variables,
	  nhc_mapping

2005-11-23 21:34  marcella

	* [r4275] paw_proj_set_types.F: check for linear depencies in the
	  basis set before constructing the gapw projectors

2005-11-23 21:15  marcella

	* [r4274] qs_environment.F, qs_rho_atom_methods.F, qs_vxc_atom.F:
	  changing LMAXN1 from input it is possible to truncate
	  the local density expansions to a lmax quantum number lower than
	  2*maxlgto

2005-11-23 17:19  tkuehne

	* [r4273] harris_env_types.F, harris_force.F, harris_force_types.F,
	  harris_functional.F, qs_ks_methods.F, qs_scf.F: harris_force.F:
	  New function harris_calc_nsc_force
	  harris_env_types.F: New structure-fields rho_diff, matrix_h &
	  matrix_ks
	  harris_force_types.F: f_nsc added
	  harris_functional.F: matrix_h & matrix_ks replicated
	  qs_ks_methods.F: NSC_flag added
	  qs_scf.F: cleanup

2005-11-23 10:04  gtb

	* [r4271] qs_linres_methods.F, qs_loc_utils.F: modified for
	  compilation with xlf 8.1.1.

2005-11-22 18:18  vondele

	* [r4269] qs_mo_methods.F: some more digits needed for GAPW

2005-11-21 13:27  vondele

	* [r4265] md_energies.F: easier temperature format

2005-11-21 13:01  vondele

	* [r4262] kg_scf.F, kg_scf_types.F, qs_scf.F, qs_scf_post.F,
	  qs_scf_types.F: full_all preconditioner with LSD

2005-11-18 13:51  vondele

	* [r4261] input_cp2k_dft.F, preconditioner.F, qs_linres_methods.F,
	  qs_linres_module.F, qs_linres_types.F, qs_ot.F,
	  qs_ot_eigensolver.F, qs_ot_minimizer.F, qs_ot_scf.F,
	  qs_p_env_methods.F, qs_p_env_types.F, qs_scf.F: clean mult_prec
	  away (use full_all instead).

2005-11-18 12:33  vondele

	* [r4260] input_constants.F, input_cp2k_dft.F, preconditioner.F,
	  qs_mo_methods.F, qs_ot_scf.F, qs_scf.F: revives FULL_ALL
	  preconditioner, useful with all-electron calculations

2005-11-18 11:12  marcella

	* [r4259] xas_tp_scf.F: bug fix

2005-11-17 13:16  marcella

	* [r4258] topology_input.F: fixed bug in
	  read_constraint_section_new

2005-11-17 08:52  vondele

	* [r4256] initialize_extended_system_types.F: fix KG regression

2005-11-16 22:07  cjmundy

	* [r4254] OBJECTDEFS, harris_metropolis_mc.F, input_cp2k_motion.F,
	  integrator.F, md.F, md_conserved_quantities.F, md_energies.F,
	  md_environment_types.F, md_run.F, velocity_verlet_control.F:
	  Cleaining and fixing a bug in the shock code (nph). Regtest
	  for this example will change.

2005-11-16 22:05  cjmundy

	* [r4253] init_extended_system_variables.F,
	  initialize_extended_system_types.F, nhc_mapping.F: Change the
	  name of files to better reflect the modules purpose.
	  Should make navigating the thermostat initialization, etc much
	  more transparent. We'll see.

2005-11-16 21:49  marcella

	* [r4252] input_cp2k_dft.F, qs_environment.F, qs_mo_types.F,
	  qs_scf.F, xas_control.F, xas_methods.F, xas_tp_scf.F: smearing in
	  xas

2005-11-15 16:06  marcella

	* [r4249] qs_core_hamiltonian.F, xas_tp_scf.F: preconditioner for
	  lumos

2005-11-14 23:04  mcgrath

	* [r4248] mc_ensembles.F, mc_misc.F, mc_move_control.F, mc_moves.F,
	  mc_types.F: MC should be working with all one component systems
	  now

2005-11-11 19:50  marcella

	* [r4247] xc_atom.F: better not to divide by zero

2005-11-11 19:34  marcella

	* [r4246] xc_utils.F: hcth name

2005-11-11 15:23  marcella

	* [r4245] xc_utils.F: new input hcth

2005-11-11 12:47  tchassai

	* [r4243] input_cp2k_subsys.F: Added repeat=.TRUE. in COORDS
	  section to allow for the specification of
	  two or more atoms of the same species in the new input

2005-11-10 18:30  marcella

	* [r4242] qs_environment.F, qs_rho_atom_methods.F: work around for
	  local density lmax too small,
	  should be better fixed

2005-11-10 00:49  marcella

	* [r4241] input_constants.F, input_cp2k_dft.F, qs_environment.F,
	  qs_harmonics_atom.F, qs_ks_methods.F, qs_loc_methods.F,
	  qs_vxc_atom.F, xas_control.F, xas_env_types.F, xas_methods.F,
	  xas_tp_scf.F, xc.F, xc_atom.F: 2 problems with gapw maybe solved
	  xas calculation updated

2005-11-09 23:08  mcgrath

	* [r4240] mc_ensembles.F, mc_ge_moves.F, mc_moves.F, mc_run.F: A
	  new move that makes a general angle change on a molecule, and
	  some clean-up

2005-11-08 16:24  fawzi

	* [r4237] cp_parser.F: search_object -> parser_search_string and
	  made it public.

2005-11-08 13:19  tlaino

	* [r4236] input_cp2k_motion.F: syntax bug fixed

2005-11-08 09:52  vondele

	* [r4235] cp2k.F: further testing

2005-11-08 09:46  vondele

	* [r4234] cp2k.F: further testing

2005-11-08 08:57  vondele

	* [r4233] cp2k.F: further testing

2005-11-07 23:53  marcella

	* [r4232] xas_control.F: xas: list of atoms

2005-11-07 23:48  marcella

	* [r4231] xas_control.F: xas: list of atoms

2005-11-07 23:40  marcella

	* [r4230] input_cp2k_dft.F, xas_control.F: xas: list of atoms

2005-11-07 22:27  marcella

	* [r4229] input_cp2k_dft.F: list cubes fixed

2005-11-07 20:32  tlaino

	* [r4228] fist_debug.F, fist_force_numer.F,
	  fist_nonbond_env_types.F, fist_nonbond_force.F,
	  force_field_types.F, force_fields.F, manybody_potential.F,
	  mc_misc.F, mc_types.F, pair_potential.F, pair_potential_types.F,
	  qmmm_init.F, qmmm_types.F, splines.F: All the memory management
	  of the pair_potential_type as been completely rewritten.
	  Now only the specific potential required in FIST calculation is
	  allocated.
	  Less memory usage (particularly for jobs with many kinds). Some
	  cosmetics around.. WOOF ;-)

2005-11-07 18:57  tlaino

	* [r4227] mc_ensembles.F: Bug fix: Commenting the STOP statement
	  otherwise CP2K doesn't exit nicely !!

2005-11-07 18:25  marcella

	* [r4226] qs_tddfpt_module.F: cp_assert included tocompile on IBM

2005-11-07 16:33  mcgrath

	* [r4225] mc_ensembles.F: Bug fix.

2005-11-07 14:41  vondele

	* [r4224] qs_scf.F: further testing

2005-11-07 14:00  vondele

	* [r4223] cp2k.F: further testing, restore build

2005-11-07 13:59  vondele

	* [r4222] cp2k.F: break

2005-11-07 13:27  vondele

	* [r4221] cp2k.F: further testing

2005-11-07 13:05  krack

	* [r4219] library_tests.F: Allow to specify the number of computed
	  eigenvectors for the expert driver

2005-11-07 12:42  vondele

	* [r4218] cp2k.F: further testing

2005-11-07 12:38  vondele

	* [r4217] cp2k.F: further testing

2005-11-07 12:24  vondele

	* [r4216] cp2k.F: further testing

2005-11-07 11:36  vondele

	* [r4215] cp2k.F: further testing

2005-11-07 11:09  vondele

	* [r4214] cp2k.F: further testing

2005-11-07 10:24  vondele

	* [r4213] cp2k.F: remove leak for testing

2005-11-07 10:23  vondele

	* [r4212] cp2k.F: introduce leak for testing

2005-11-07 09:56  vondele

	* [r4211] topology_types.F: idem

2005-11-07 09:21  vondele

	* [r4210] cp2k.F: Hello, world!
	  Some testing

2005-11-04 22:39  tlaino

	* [r4209] input_constants.F, input_cp2k_subsys.F,
	  molecule_kind_types.F, nhc.F, particle_types.F, topology.F,
	  topology_input.F, topology_types.F, topology_util.F: New Input
	  TOPOLOGY section.. Moved all checkings with strings to checkings
	  with INTEGER..

2005-11-04 17:33  mcgrath

	* [r4208] mc_run.F: Added a few references for people interested in
	  MC.

2005-11-04 16:57  mcgrath

	* [r4207] mc_control.F, mc_coordinates.F, mc_ensembles.F,
	  mc_environment_types.F, mc_ge_moves.F, mc_misc.F,
	  mc_move_control.F, mc_moves.F, mc_run.F, mc_types.F: A new move
	  (AVBMC swap move), some clean up and documentation, and using the
	  RNG implimented by Matthias

2005-11-04 15:49  tlaino

	* [r4206] fist_neighbor_lists.F, input_constants.F,
	  input_cp2k_subsys.F, particle_types.F, topology.F,
	  topology_input.F, topology_util.F: Bug fix for CONNECTIVITY OFF..
	  cleaning the GROMOS stuff (not used)
	  Bug fix for parallel execution in fist_neighbour_lists

2005-11-04 11:11  fawzi

	* [r4205] pw_spline_utils.F: more bugfix for big procs numbers.

2005-11-03 19:08  fawzi

	* [r4204] pw_grids.F, pw_spline_utils.F: fixed bug with many many
	  processors

2005-11-02 23:15  tkuehne

	* [r4203] force_env_methods.F, harris_metropolis_mc.F,
	  qs_core_energies.F, qs_energy.F, qs_scf.F: force_env_methods.F,
	  harris_metropolis_mc.F, qs_scf.F & qs_energy.F: Changes to
	  make the over-pedantic NAG compiler content.
	  qs_core_energies.F: cosmetic

2005-11-02 20:36  marcella

	* [r4202] input_constants.F, qs_linres_methods.F,
	  qs_linres_module.F, qs_p_env_methods.F, qs_p_env_types.F: sd for
	  linres

2005-11-02 16:16  tkuehne

	* [r4201] harris_metropolis_mc.F, input_constants.F, md.F: md.F &
	  input_constants.F: Prettify HMC output
	  harris_metropolis_mc.F: Subtle changes & cleanup

2005-11-02 00:15  tkuehne

	* [r4198] harris_metropolis_mc.F, md.F, md_energies.F:
	  harris_metropolis_mc.F & md.F: Dump HMC informations into a
	  .hmc-file
	  md_energies.F: cosmetic

2005-11-01 11:15  tchassai

	* [r4197] qs_kpp1_env_methods.F: Removed comments

2005-11-01 11:14  tchassai

	* [r4196] xc.F: Fix for broken TD-DFT triplets

2005-10-31 18:41  tkuehne

	* [r4195] harris_metropolis_mc.F, input_cp2k_motion.F, md.F,
	  qs_wf_history_methods.F: harris_metropolis_mc.F: Some subtle
	  changes & cleanup
	  input_cp2k_motion.f & md.F: New keywords
	  qs_wf_history_methods.F: Bugfix

2005-10-26 10:54  tlaino

	* [r4194] input_cp2k_qmmm.F, qmmm_electrostatic_methods.F: bug fix
	  in printing the potential in parallel execution

2005-10-26 08:10  tchassai

	* [r4193] cp_control_utils.F, input_constants.F, input_cp2k_dft.F,
	  qs_environment.F, qs_tddfpt_module.F, xc_utils.F: - new input
	  cleanup in tddfpt
	  - preparing to apply xc potentials self-consistently

2005-10-25 14:11  tkuehne

	* [r4192] harris_metropolis_mc.F, input_constants.F,
	  input_cp2k_motion.F, md.F: Revised new and old input for HMC.

2005-10-25 13:35  tchassai

	* [r4191] qs_tddfpt_eigensolver.F: -Cosmetic changes
	  -Bugfix for bug that appears with NAG sdbg

2005-10-24 14:53  tlaino

	* [r4190] cg_optimizer.F: bug fix for parallel execution

2005-10-21 12:31  fawzi

	* [r4189] timings.F: checking for too long timer names
	  removed superfluos routine_name from timer_env

2005-10-21 12:30  fawzi

	* [r4188] realspace_grid_types.F: removing 95 spaces in the middle
	  of the timer name.

2005-10-20 13:17  tlaino

	* [r4187] green_types.F, mt_util.F: Just cosmetics

2005-10-19 17:51  fawzi

	* [r4183] OBJECTDEFS, ewald_environment_types.F, input_constants.F,
	  input_cp2k.F, input_cp2k_dft.F, input_cp2k_mm.F,
	  input_cp2k_motion.F, input_cp2k_qmmm.F, input_cp2k_subsys.F:
	  split input_cp2k.F in smaller files (input_cp2k_dft.F
	  input_cp2k_mm.F input_cp2k_motion.F input_cp2k_qmmm.F
	  input_cp2k_subsys.F input_cp2k.F)

2005-10-19 17:46  fawzi

	* [r4182] timings.F: binsearch for faster lookup in timeset.

2005-10-19 12:32  tchassai

	* [r4177] input_keyword_types.F: Bugfix for the DESCRIBE 4 level.

2005-10-15 12:55  tkuehne

	* [r4175] cp2k_runs.F, harris_metropolis_mc.F, md.F: some minor
	  changes

2005-10-14 10:56  tkuehne

	* [r4173] cp_control_utils.F, harris_metropolis_mc.F,
	  input_constants.F, md.F, qs_wf_history_methods.F:
	  qs_wf_history_methods.F: Deallocation is removed from the copy
	  routine
	  harris_metropolis_mc.F: Some preliminary changes, since I'm going
	  into holidays!
	  md.F, input_constants.F, cp_control_utils.F: Resurgence of LDMC

2005-10-14 09:16  krack

	* [r4172] qs_scf.F: Redundant copy of the new density matrix
	  removed

2005-10-12 23:58  tkuehne

	* [r4171] harris_metropolis_mc.F, kg_gpw_fm_mol_types.F,
	  pw_pool_types.F, qs_rho_methods.F, qs_wf_history_methods.F,
	  qs_wf_history_types.F, scf_control_types.F:
	  harris_metropolis_mc.F: Possibility to properly restart & to
	  restore the state of the wavefunction history,
	  which is necessary in combination with certain extrapolations if
	  a MD approach is rejected.
	  qs_wf_history_methods.F: New functions - wfi_duplicate_history,
	  wfi_copy_history, wfs_duplicate_snapshot &
	  wfs_copy_snapshot, BUT not yet fully tested!
	  kg_gpw_fm_mol_types.F: Additional function -
	  duplicate_kg_fm_p_type
	  qs_wf_history_types.F: making the function wfi_clear_history
	  public.
	  scf_control_types.F: Frozen density extrapolation in the old
	  input
	  qs_rho_methods.F: Code perfection
	  pw_pool_types.F: syntax

2005-10-12 15:20  tlaino

	* [r4170] topology_xyz.F: bug fix

2005-10-12 15:03  tchassai

	* [r4168] qs_core_hamiltonian.F: Workaround for bug in PGI 6.0.5

2005-10-12 14:31  tlaino

	* [r4167] OBJECTDEFS, input_constants.F, input_cp2k.F, topology.F,
	  topology_input.F, topology_xyz.F: now we read also XYZ from
	  external file as we do for pdb

2005-10-12 09:46  tkuehne

	* [r4166] harris_force.F, input_constants.F, input_cp2k.F,
	  qs_scf.F, qs_wf_history_methods.F: qs_wf_history_methods.F: NO
	  reorthogonalization in the frozen extrapolation if OT is used,
	  and some minor cleanup.
	  input_cp2k.F & input_constants.F: ASPC in new input style
	  harris_force.F & qs_scf.F: Minor cleanup

2005-10-11 14:12  krack

	* [r4165] machine_xt3.F: MODULE name corrected; dclock is used
	  instead of mpi_wtime

2005-10-10 21:22  mcgrath

	* [r4164] mc_control.F, mc_coordinates.F, mc_ensembles.F,
	  mc_environment_types.F, mc_ge_moves.F, mc_misc.F, mc_moves.F,
	  mc_run.F, mc_types.F: Some cleaning...one step closer to general
	  MC routines

2005-10-10 20:21  ikuo

	* [r4163] force_fields.F, topology_util.F: bug fix for PARA_RES,
	  and 1-4 kind list

2005-10-10 16:28  vondele

	* [r4162] mc_run.F: switch to cp_common_uses to make sure things
	  work independent of the setting of the long lines expansion

2005-10-09 09:37  tlaino

	* [r4158] machine.F: using the xt3 machine file.. making everything
	  consistent

2005-10-08 05:55  tlaino

	* [r4154] OBJECTDEFS, bfgs_optimizer.F, cg_optimizer.F, cp_ddapc.F,
	  geo_opt.F, gopt_f_types.F, input_constants.F, input_cp2k.F,
	  kg_scf.F, mm_collocate_potential.F, qmmm_electrostatic_methods.F,
	  qmmm_init.F, qmmm_methods.F, qmmm_per_elpot.F, qs_scf.F: New
	  optimization method: a Mixed steeepest descent conjugate
	  gradients method.
	  Bug fix for periodic qmmm potential
	  Bug fix for keyword silent
	  GEO_OPT section parsed wth the new input

2005-10-07 13:03  fawzi

	* [r4153] md_energies.F: removing an ABS too much

2005-10-07 10:03  krack

	* [r4152] cp_control_utils.F, qs_wf_history_methods.F,
	  qs_wf_history_types.F, scf_control_types.F: Always stable
	  predictor-corrector (ASPC);
	  new SCF section keyword MAX_SCF_ASPC addded

2005-10-07 09:19  krack

	* [r4151] mathlib.F, orbital_transformation_matrices.F: function
	  name binomial_coefficient changed to simply binomial

2005-10-05 23:36  marcella

	* [r4148] machine_sx.F: sx arch

2005-10-05 23:35  marcella

	* [r4147] machine.F: SX arch

2005-10-05 16:38  ikuo

	* [r4146] force_fields.F: Add wildcard matching for improper
	  torsion potential

2005-10-04 22:19  tkuehne

	* [r4145] harris_metropolis_mc.F: Redesign & elimination of a few
	  subtle bugs, which formerly results in low acceptance ratios

2005-10-04 20:24  mcgrath

	* [r4144] mc_ensembles.F, mc_moves.F: updating documentation

2005-10-04 19:58  mcgrath

	* [r4143] mc_ensembles.F: guess someone already made
	  external_control general

2005-10-04 19:29  mcgrath

	* [r4142] qs_mc.F: Changed to mc_run.F so we no longer need this

2005-10-04 19:28  mcgrath

	* [r4141] mc_ensembles.F, mc_moves.F, mc_run.F: Fixed a bug in the
	  volume move (recently introduced) and cleaned up some stuff

2005-10-02 17:06  tkuehne

	* [r4140] harris_metropolis_mc.F: Doing the velocity initialization
	  right, with kindly support of Fawzi

2005-09-30 17:29  fawzi

	* [r4139] harris_metropolis_mc.F, input_cp2k.F, mc_control.F,
	  mc_coordinates.F, md_run.F, pw_spline_utils.F, qs_localization.F,
	  qs_localization_methods.F: mainly robustness and being nice
	  toward the enduser.

2005-09-30 15:56  ikuo

	* [r4138] particle_types.F: change KIND=dp to KIND=sp

2005-09-30 13:40  krack

	* [r4137] md_energies.F: fix for optional argument binary

2005-09-30 07:17  krack

	* [r4136] particle_types.F: fix: KIND=4 changed to KIND=dp (even if
	  4 might refer to sp)

2005-09-29 21:20  ikuo

	* [r4135] input_constants.F, input_cp2k.F, md.F, md_energies.F,
	  particle_types.F: DCD binary trajectory format

2005-09-29 21:19  ikuo

	* [r4134] qs_tddfpt_eigensolver.F: Remove duplicate USE for DEC

2005-09-27 18:06  ikuo

	* [r4133] atoms_input.F, force_env_types.F, md_run.F: Fix restart
	  all for QMMM in regards to no cell_ref yet

2005-09-27 18:04  ikuo

	* [r4132] qmmm_methods.F: Temporary workaround for Intel and array
	  dimension 0 problem

2005-09-27 18:03  ikuo

	* [r4131] mc_coordinates.F: de-tab

2005-09-27 13:24  marcella

	* [r4129] mc_control.F, mc_coordinates.F: problems compiling on IBM

2005-09-27 07:45  tkuehne

	* [r4128] cp2k_runs.F, cp_control_utils.F, input_constants.F,
	  input_cp2k.F, md.F, wiener_process.F: Changing the denotation
	  from LDMC to HMC.

2005-09-26 19:02  tkuehne

	* [r4127] harris_metropolis_mc.F, qs_environment.F,
	  qs_environment_types.F, qs_force.F, qs_scf.F, util.F:
	  harris_metropolis_mc.F: Hybrid MC (HMC) implementation
	  qs_environment_types.F, qs_environment.F, qs_scf.F, qs_force.F:
	  Harris flag
	  util.F: cosmetics

2005-09-26 15:48  fawzi

	* [r4126] md_energies.F: energy drift now in kelvin per atom

2005-09-26 15:46  fawzi

	* [r4125] md.F: .crd -> .xyz

2005-09-26 15:19  tkuehne

	* [r4124] force_env_methods.F, input_keyword_types.F:
	  force_env_methods.F, input_keyword_types.F: Substitution of a
	  single CPPrecondition through an equivalent
	  cp_assert, to quiten g95 without using Joost's quick-fix.

2005-09-26 13:46  tkuehne

	* [r4123] cp_subsystem_methods.F, force_env_methods.F,
	  input_keyword_types.F: cp_subsystem_methods.F,
	  input_keyword_types.F: Substitution of CPAssert through cp_assert
	  input_keyword_types.F: Shorten a too long line

2005-09-22 16:12  vondele

	* [r4119] input_keyword_types.F: shorten long line

2005-09-21 17:06  fawzi

	* [r4116] cp_ddapc.F, cp_fm_types.F, cp_prep_globals.h,
	  distribution_2d_types.F, force_env_methods.F, input_cp2k.F,
	  input_parsing.F, kg_gpw_collocate_den.F, pw_spline_utils.F,
	  pw_types.F, qmmm_electrostatic_methods.F, qmmm_methods.F,
	  qs_collocate_density.F, qs_integrate_potential.F: new Splines
	  (also pbc)
	  minor fixes

2005-09-21 05:18  marcella

	* [r4115] cp_control_utils.F, input_cp2k.F, pw_types.F,
	  qs_collocate_density.F: missing default in qs_control

2005-09-21 00:25  ikuo

	* [r4114] nhc.F: Remove leftover debuging output

2005-09-20 20:29  ikuo

	* [r4113] topology_util.F: Make new atomic kind is qeff is
	  different for FIST

2005-09-20 20:28  ikuo

	* [r4112] cp2k_runs.F: Add FIST debug

2005-09-20 17:30  tkuehne

	* [r4111] OBJECTDEFS, cp2k_runs.F, cp_control_utils.F,
	  force_env_types.F, harris_metropolis_mc.F, input_constants.F,
	  input_cp2k.F, md.F, md_conserved_quantities.F, md_run.F,
	  wiener_process.F: harris_metropolis_mc.F, OBJECTDEFS, md.F,
	  input_constants.F, input_cp2k.F,
	  cp_control_utils.F, cp2k_runs.F: Langevin Dynamics Monte Carlo
	  md_conserved_quantities.F: Change of the conserved quantity of
	  the Langevin dynamics to
	  total energy.
	  md_run.F: Making the functions temperature_control &
	  external_control public
	  wiener_process.F: Option to suppress the storage of the random
	  number genarator state
	  force_env_types.F: Syntax cosmetics

2005-09-20 09:45  tlaino

	* [r4110] mc_coordinates.F, mc_ensembles.F: bug fix for variable
	  error.

2005-09-19 10:55  tlaino

	* [r4108] cp_ddapc.F: problem with cpp macro fixed!

2005-09-16 17:16  mcgrath

	* [r4107] mc_ensembles.F: Make sure we're not writing to screen for
	  every processor

2005-09-16 17:00  mcgrath

	* [r4105] OBJECTDEFS, cp2k_runs.F, cp_control_utils.F,
	  input_constants.F, mc_control.F, mc_coordinates.F,
	  mc_ensembles.F, mc_environment_types.F, mc_ge_moves.F, mc_misc.F,
	  mc_move_control.F, mc_moves.F, mc_run.F, mc_types.F: The start of
	  massive MC work...restructured and cleaned up some things, added
	  a discrete volume move

2005-09-15 12:23  tkuehne

	* [r4104] qs_wf_history_methods.F: Minor change

2005-09-15 11:40  tkuehne

	* [r4102] cp_control_utils.F, input_constants.F, input_cp2k.F,
	  qs_collocate_density.F, qs_rho_methods.F, qs_scf.F,
	  qs_wf_history_methods.F, qs_wf_history_types.F:
	  cp_control_utils.F, input_constants.F, input_cp2k.F,
	  qs_rho_methods.F, qs_scf.F,
	  qs_wf_history_methods.F, qs_wf_history_types.F: Frozen density
	  approximation.
	  Activated through EXTRAPOLATION FROZEN
	  qs_collocate_density.F: Minor changes to make Fawzi happy

2005-09-13 10:28  tlaino

	* [r4099] force_field_types.F, force_fields.F, input_cp2k.F,
	  pair_potential.F, pair_potential_types.F, topology_pdb.F:
	  Introduced the Fumi-Tosi potential for NaCl.. Clean all the amber
	  stuff (not used!)

2005-09-13 09:46  tkuehne

	* [r4098] qs_rho_methods.F: New function diff_qs_rho, which
	  allocates a new qs_rho_type instance that contains the difference
	  of two qs_rho_type variabes

2005-09-09 11:19  tlaino

	* [r4097] force_fields.F, topology_psf.F: Bug fix capital/lower
	  letters in atomic types (PSF+CHARMM)

2005-09-02 20:04  tlaino

	* [r4095] cp_ddapc.F, qmmm_init.F, qs_environment_types.F: One step
	  further towards the periodic QM/MM calculation. Introduced the
	  possibility
	  to recouple the periodic images. Introduced the super_cell in
	  qs_env.

2005-09-02 14:19  tkuehne

	* [r4094] harris_force.F, harris_functional.F, qs_scf.F: qs_scf.F:
	  Making the Harris functional working together with OT.
	  harris_functional.F, harris_force.F: Some cleanup

2005-09-02 12:21  tlaino

	* [r4092] cp_ddapc.F, input_cp2k.F, qs_force.F, qs_force_types.F,
	  qs_ks_methods.F: Bloechl decoupling scheme finished and working
	  (energy and derivatives). added regtests.

2005-09-02 12:21  tlaino

	* [r4091] md.F: allow dynamics for one atom only..

2005-09-01 10:23  krack

	* [r4090] input_cp2k.F: default print levels for new DFT section
	  adjusted

2005-08-31 07:28  marcella

	* [r4086] qs_ks_atom.F: fixing bug

2005-08-30 21:51  krack

	* [r4085] library_tests.F: forgotten NULLIFY added

2005-08-30 21:23  krack

	* [r4084] cp2k_runs.F, cp_fm_diag.F, library_tests.F: Eigensolver
	  test added

2005-08-30 14:43  marcella

	* [r4081] hartree_local_3centers.F, qs_ks_atom.F: displaced mpi sum

2005-08-28 13:09  marcella

	* [r4080] qs_gapw_densities.F: bug fixing

2005-08-27 18:22  marcella

	* [r4079] qs_core_hamiltonian.F, qs_scf.F: lists for gapw_xc

2005-08-27 11:54  marcella

	* [r4077] qs_ks_methods.F: sorry, this should fix the regtests

2005-08-26 19:57  marcella

	* [r4076] qs_environment_methods.F, qs_environment_types.F,
	  qs_gapw_densities.F, qs_kpp1_env_methods.F, qs_ks_methods.F,
	  qs_p_env_methods.F, qs_p_env_types.F, qs_rho_methods.F, qs_scf.F,
	  qs_wf_history_methods.F: GAPW_XC finished but not tested yet

2005-08-25 22:16  marcella

	* [r4072] atomic_kind_types.F, cp_control_types.F,
	  cp_control_utils.F, input_constants.F, input_cp2k.F,
	  qs_environment.F, qs_ks_methods.F, qs_neighbor_lists.F: GAPW only
	  for the XC terms

2005-08-25 19:30  marcella

	* [r4071] hartree_local_2centers.F, hartree_local_3centers.F:
	  displaced nullify

2005-08-25 18:08  marcella

	* [r4070] hartree_local_2centers.F, hartree_local_3centers.F: skip
	  2 and 3 center term if equal exponents of compensation charges

2005-08-25 17:56  marcella

	* [r4069] atomic_kind_types.F, cp_control_types.F,
	  cp_control_utils.F, input_cp2k.F, paw_proj_set_types.F,
	  qs_environment.F, qs_rho_atom_methods.F: reduced projector basis
	  for diffuse basis sets

2005-08-25 17:31  tkuehne

	* [r4068] force_env_methods.F, harris_force.F, harris_functional.F,
	  qs_debug.F, qs_energy.F, qs_energy_types.F, qs_force.F,
	  qs_integrate_potential.F, qs_scf.F: qs_debug.F,
	  force_env_methods.F, qs_energy.F: Making Theo's FD routine ready
	  for the non-selfconsistent
	  case. Btw. the QS forces aren't consistent with the
	  according energies, if not iterated to self-consistency!
	  harris_force.F: MPI parallelized
	  Fast flag added to suppress double calculations among the Harris
	  force terms.
	  harris_functional.F: Fast flag added to suppress double
	  calculations among the Harris energy terms.
	  qs_force.F: Substitution of the QS force calculation through the
	  Harris forces, resulting in a speed-up
	  of about 2.5 against QS in a MD. The forces are still not good
	  enough and the energy isn't
	  conserved without any thermostat, so don't use it in a MD!
	  Major Bugfix: What is stored in the force structure and also what
	  is printed out on the
	  screen are all gradients not forces!
	  The harris regtests are for this reason once again reseted:
	  Sorry!
	  qs_energy_types.F: Additional functions to duplicate and copy
	  qs_energy_type variables.
	  qs_scf.F: The Harris energy is written back into the energy
	  environment.
	  qs_integrate_potential.F: syntax

2005-08-24 09:53  vondele

	* [r4065] qs_scf_post.F: skip optical conductivity if homo.ne.nmo

2005-08-23 15:51  fawzi

	* [r4063] input_constants.F, input_cp2k.F, pw_spline_utils.F,
	  qmmm_electrostatic_methods.F: pw_spline, fine2coarse,
	  coarse2fine,...:
	  * correct loop unrolling
	  * better preconditioners
	  * parallel bugfixes
	  * defaults suboptimal, should change them.

2005-08-23 15:47  fawzi

	* [r4062] parallel_rng_types.F, wiener_process.F: using new
	  cp_common_uses.h to avoid forgetting some includes

2005-08-23 15:45  fawzi

	* [r4061] cp_cfm_diag.F, cp_cfm_types.F, cp_sm_fm_interactions.F: *
	  bugfixes for a big number of parallel processes
	  * zeroout in cp_cfm_diag to let the parallel debug version with
	  the nag compiler pass trough

2005-08-23 09:30  marcella

	* [r4060] preconditioner.F: back to former factor

2005-08-23 07:36  marcella

	* [r4059] force_fields.F: too long line

2005-08-23 07:36  marcella

	* [r4058] cube_utils.F, input_cp2k.F, preconditioner.F,
	  qs_loc_control.F, qs_loc_methods.F, xas_control.F, xas_methods.F:
	  cube files for xas

2005-08-23 05:12  ikuo

	* [r4056] force_fields.F: Break the long line into two lines.

2005-08-22 22:19  ikuo

	* [r4055] force_field_types.F, force_fields.F, input_cp2k.F,
	  pair_potential.F: Added VDW_SCALE14

2005-08-22 19:43  tkuehne

	* [r4053] atomic_kind_types.F, basis_set_types.F, cube_utils.F,
	  harris_force.F, harris_functional.F, kg_density.F,
	  molecular_states.F, pws.F, qs_collocate_density.F,
	  qs_core_hamiltonian.F, qs_energy.F, qs_force.F, qs_scf.F:
	  qs_collocate_density.F: Function which collocates atomic charge
	  densities from the unused
	  aux_basis_set directly onto a grid/multigrid.
	  qs_scf.F: New initial guess (activated through the keyword
	  DENSITIES), which collocates fitted
	  charge densities.
	  basis_set_types.F: Prints out which norm is used.
	  atomic_kind_type.F: In case the DENSITIES initial guess is used
	  and already fitted and
	  normalized charge densities are used, the QS normaliztion is
	  skipped.
	  qs_force.F: The Harris forces are written into the force
	  environment in case the harris
	  functional is used.
	  harris_force.F: Even better harris forces.
	  harris_functional.F: Removal of commented code.
	  Some very minor syntax changes in the following files:
	  cube_utils.F
	  kg_densities.F
	  molecular_states.F
	  pws.F
	  qs_core_hamiltonian.F
	  qs_energy.F

2005-08-22 18:14  ikuo

	* [r4052] force_field_types.F, force_fields.F, input_cp2k.F,
	  pair_potential.F: BUGFIX add missing 1-4 electrostatic
	  interaction

2005-08-18 14:22  marcella

	* [r4050] xas_methods.F: minor changes

2005-08-16 22:14  marcella

	* [r4049] distribution_1d_types.F, fist_force.F, green_methods.F,
	  green_types.F, preconditioner.F, qmmm_init.F, qmmm_methods.F,
	  qs_loc_utils.F, qs_ot.F, qs_ot_eigensolver.F, qs_ot_minimizer.F,
	  qs_ot_scf.F, qs_scf.F, real_space_test.F, spme.F: ot with ae:
	  only slight improvement in convergence by usina multiple
	  preconditioner

2005-08-15 08:14  marcella

	* [r4048] pw_pool_types.F, pws.F, realspace_grid_types.F: fix
	  TARGET for new version of nag compiler (Fawzi)

2005-08-11 19:35  tlaino

	* [r4047] cp_ddapc.F, green_methods.F, green_types.F,
	  input_constants.F, input_cp2k.F, pws.F, qmmm_methods.F,
	  qs_ks_methods.F, qs_scf_post.F: Introducing a new decoupling
	  methods for periodic images (still not working).. and going
	  towards a fully
	  functional qmmm periodic electrostatic (still more work!)

2005-08-11 19:02  marcella

	* [r4046] cp2k_runs.F, input_constants.F, input_cp2k.F,
	  preconditioner.F, qs_core_hamiltonian.F, qs_ep_methods.F,
	  qs_linres_methods.F, qs_linres_module.F, qs_linres_types.F,
	  qs_ot.F, qs_ot_scf.F, qs_p_env_methods.F, qs_p_env_types.F,
	  qs_scf.F, qs_scf_types.F: prepare minimizer for linres

2005-08-11 12:19  fawzi

	* [r4045] qs_ks_methods.F: fixing justenergy with qmmm

2005-08-11 12:08  tlaino

	* [r4044] cp_ddapc.F: fit_charge working in parallel.

2005-08-11 09:26  tlaino

	* [r4043] cp_ddapc.F: clenaing memory leaks for fit_charge
	  implementation.. towards parallelization of the fitting charge
	  procedure

2005-08-09 11:47  tlaino

	* [r4042] qs_scf_post.F: Possibility to ge the charges using the
	  density derived scheme even just for a QS calculation

2005-08-08 22:51  tlaino

	* [r4041] OBJECTDEFS, cp_ddapc.F, input_cp2k.F, qmmm_methods.F,
	  qs_ks_methods.F, qs_ks_qmmm_methods.F: Reorganization of the
	  routine to evaluate qm/mm energy (clean few dependencies)..
	  Newroutine to evaluate charges according the Bloechl scheme.
	  still some work to do.

2005-08-03 19:51  marcella

	* [r4040] qs_scf.F, xas_methods.F, xas_tp_scf.F: DeltaSCF : homo =
	  homo+1

2005-08-03 12:28  marcella

	* [r4039] qs_scf.F: change occupation for dscf

2005-08-03 11:23  tkuehne

	* [r4038] harris_force.F: harris_force.F: Memory leak fix
	  Elimination of the double calculation of f_V

2005-08-03 10:24  marcella

	* [r4037] input_constants.F, input_cp2k.F, qs_environment.F,
	  xas_control.F, xas_methods.F, xas_tp_scf.F: DeltaSCF for the
	  first excited state

2005-08-03 09:02  tlaino

	* [r4036] input_cp2k.F, qs_linres_module.F, qs_linres_nmr_utils.F:
	  Introducing a new section PROPERTIES. moving LINRES there and
	  adding a FIT_CHARGE section

2005-08-03 07:55  marcella

	* [r4035] xas_env_types.F, xas_methods.F: fix memory release

2005-08-02 15:42  tlaino

	* [r4034] qmmm_methods.F: Bug fix in derivatives for periodic qm/mm

2005-08-02 10:31  marcella

	* [r4033] parallel_rng_types.F, wiener_process.F: added USE
	  cp_to_string, to be able to compile on the sp4

2005-08-02 10:11  tkuehne

	* [r4032] harris_force.F, harris_force_types.F, hartree.F,
	  input_cp2k.F, qs_scf.F: harris_force.F: Correction of the harris
	  force calculation. The forces due to the sum of
	  eigenvalues are calculated with rho_out since the sum of
	  eigenvalues is
	  equal to Tr(H_in*rho_out) in the harris energy functional.
	  Probably the Pulay forces are improper for the time being, since
	  the forces
	  are now calculated in a mixed force expression with rho_in &
	  rho_out.
	  qs_scf.F: removal of commented code
	  input_cp2k.F: Keyword CORE_CORRECTION changed into the new input
	  style
	  hartree.F & harris_force_types.F: Syntax cosmetics

2005-07-28 15:02  vondele

	* [r4031] cp2k_runs.F: more consistent format

2005-07-27 16:58  ikuo

	* [r4027] bsse.F, qs_linres_methods.F: remove extra USE for DEC
	  compiler

2005-07-27 16:57  ikuo

	* [r4026] qs_operators_ao.F: add missing openmp declaration

2005-07-27 12:01  fawzi

	* [r4025] ewald_pw_types.F, fftsg_lib.F, pw_spline_utils.F,
	  qmmm_electrostatic_methods.F: - fine2coarse loop unrolling
	  - removed commented code
	  - fixed leak in ewald

2005-07-26 15:51  tkuehne

	* [r4024] qs_ks_methods.F: Modification for the use in combination
	  with the Harris energy functional.

2005-07-26 09:20  krack

	* [r4022] OBJECTDEFS, distribution_1d_types.F, input_constants.F,
	  input_cp2k.F, integrator.F, md.F, md_conserved_quantities.F,
	  md_run.F, nhc.F, parallel_rng_types.F, velocity_verlet_control.F,
	  wiener_process.F: Langevin dynamics using a new MD restart file
	  layout.
	  A MD run is uniquely restartable even with a different number
	  of processes, since a Wiener process is setup for each particle.
	  The status of the Wiener process is written to the MD restart
	  file
	  for each particle.

2005-07-26 08:17  vondele

	* [r4021] topology_util.F: further fixing for writing to
	  unconnected units

2005-07-25 07:10  fawzi

	* [r4020] ewald_pw_types.F, pw_grids.F: fixing pme in parallel.

2005-07-25 06:11  vondele

	* [r4019] topology_util.F: write 'element not found' warning only
	  if iw is a connected IO unit.
	  This warning still needs a proper fix.

2005-07-23 08:38  krack

	* [r4015] cp2k_runs.F, input_keyword_types.F,
	  input_section_types.F: logical section elements changed to
	  attributes
	  root element name changed to CP2K_INPUT

2005-07-22 10:59  tlaino

	* [r4014] OBJECTDEFS, input_cp2k.F, lib/grid_fast.F,
	  mm_collocate_potential.F, qmmm_electrostatic_methods.F,
	  qmmm_init.F, qmmm_methods.F, qmmm_per_elpot.F, qmmm_types.F:
	  Preliminary stuff for periodic QM/MM calculations. Not working
	  yet.

2005-07-22 10:05  tlaino

	* [r4013] cp_control_utils.F, input_cp2k.F: Bug fix for
	  read_qs_section: problems with default! We need care with the
	  conversion to the new input!
	  Regtest is OK!

2005-07-22 00:24  tlaino

	* [r4010] cp_control_utils.F, input_cp2k.F: BUG fix introduced with
	  the read_qs_section: READ_QS_SECTION MUST BE CHECKED TO BE
	  LOGICALLY EQUIVALENT TO THE OLD ROUTINE READING QS SECTION. BY
	  NOW IT IS NOT!

2005-07-21 17:00  fawzi

	* [r4008] ewald_pw_types.F: fixing ewald_none bug

2005-07-21 16:51  marcella

	* [r4007] xas_env_types.F: check of the type of the orbital
	  using the sto basis set

2005-07-21 16:37  marcella

	* [r4006] semi_empirical_parameters.F, xas_methods.F: check of the
	  type of the orbital
	  using the sto basis set

2005-07-21 14:05  fawzi

	* [r4005] qmmm_methods.F: adding forgotten mp_sum for forges of
	  added or moved atoms

2005-07-21 12:21  fawzi

	* [r4004] qmmm_gaussian_init.F: small bugfix: < -> <=, < -> <=

2005-07-21 11:42  fawzi

	* [r4003] cp_common_uses.h, ewald_pw_types.F,
	  input_keyword_types.F, input_val_types.F, pw_spline_utils.F,
	  qmmm_electrostatic_methods.F, qmmm_gaussian_init.F,
	  qmmm_methods.F: * parallel QMMM (slow, but mostly working)
	  * added cp_common_uses.h to remove uses of cp_log and error
	  * fixing small bug wrt. to parallel PME (that still does not work
	  due to a bug introduced by someone else previously)

2005-07-21 10:33  marcella

	* [r4002] cp_control_utils.F: default values

2005-07-20 13:56  marcella

	* [r3998] cp_control_types.F, cp_control_utils.F,
	  input_constants.F, input_cp2k.F, kg_environment.F,
	  qs_environment.F: new input QS and MGRID
	  the subsection INTERPOLATOR in MGRID is not done
	  who knows what it is for should fix it

2005-07-19 22:44  marcella

	* [r3997] input_keyword_types.F, qmmm_gaussian_init.F: fixing for
	  IBM-SP4

2005-07-19 22:34  marcella

	* [r3996] xas_methods.F: set name deleted

2005-07-19 22:20  marcella

	* [r3995] basis_set_types.F, input_cp2k.F, qs_linres_nmr_op.F,
	  qs_linres_nmr_utils.F, qs_operators_ao.F, qs_rho_atom_methods.F,
	  semi_empirical_parameters.F, xas_control.F, xas_env_types.F,
	  xas_methods.F: expansion in gto of a sto basis set

2005-07-19 08:31  krack

	* [r3993] cp2k.F: --xml flag description added

2005-07-17 20:38  krack

	* [r3988] cp2k_runs.F, input_keyword_types.F: Logical XML elements
	  changed to attributes

2005-07-17 08:18  tlaino

	* [r3986] input_cp2k.F, qmmm_gaussian_data.F, qmmm_gaussian_init.F,
	  qmmm_gaussian_input.F: 2,3,4 gaussians for GEEP library

2005-07-17 07:09  tlaino

	* [r3984] qmmm_gaussian_data.F: Ops.. I forgot to submit the new
	  file..

2005-07-16 19:52  tlaino

	* [r3983] OBJECTDEFS, input_cp2k.F, qmmm_elpot.F,
	  qmmm_gaussian_init.F, qmmm_gaussian_input.F, qmmm_init.F: GEEP
	  library for qm/mm..

2005-07-15 09:37  marcella

	* [r3979] OBJECTDEFS, ai_angmom.F, ai_moments.F, cp_fm_struct.F,
	  input_cp2k.F, qs_linres_methods.F, qs_linres_module.F,
	  qs_linres_nmr_op.F, qs_linres_nmr_utils.F, qs_linres_types.F,
	  qs_operators_ao.F, qs_tddfpt_eigensolver.F, xas_methods.F:
	  operators for nmr caculations

2005-07-15 09:31  krack

	* [r3978] input_cp2k.F: special characters in keywords removed

2005-07-15 08:04  krack

	* [r3977] pw_grids.F: bug fix

2005-07-14 13:06  fawzi

	* [r3975] dgs.F, ewald_pw_types.F, fft_tools.F, fist_force.F,
	  green_methods.F, input_cp2k.F, kg_gpw_pw_env_methods.F,
	  kg_rspw_methods.F, library_tests.F, message_passing.F,
	  pw_env_methods.F, pw_grid_types.F, pw_grids.F, qmmm_methods.F,
	  qmmm_pw_grid.F, real_space_test.F, xc_derivative_set_types.F:
	  Preliminary modifications towards the parallel qm/mm..

2005-07-14 12:59  tkuehne

	* [r3974] harris_force.F, harris_functional.F,
	  qs_core_hamiltonian.F: harris_functional.F: removal of an
	  unnecessary get_qs_env & cleanup
	  qs_core_hamiltonian.F: Modification to feed in the right density
	  for the harris force calculation
	  harris_force.F: Bug Fix - call of build_core_hamiltonian_matrix
	  with density rho_in.
	  Cleanup

2005-07-14 08:52  tlaino

	* [r3973] input_constants.F: Bug fix for run_type names and program
	  names.. to be consistent..

2005-07-13 16:17  tlaino

	* [r3971] atomic_kind_types.F: Preparing for derivatives during
	  BSSE

2005-07-13 14:52  krack

	* [r3969] input_keyword_types.F, input_val_types.F: - bug fix for
	  XML output generated using the --xml flag: allow for lists of
	  default values
	  - some cleaning

2005-07-12 16:25  tkuehne

	* [r3968] harris_energy_types.F, harris_env_types.F,
	  harris_force.F, harris_functional.F, qs_core_hamiltonian.F,
	  qs_environment_types.F, qs_force_types.F: qs_force_types.F:
	  cleanup
	  qs_environment_types.F: syntax cosmetic
	  qs_core_hamiltonian.F: major cleanup
	  harris_functional.F: minor perfecting
	  harris_force.F: fix of a major memory leak with kindly support of
	  Fawzi
	  removal of unnecessary grid initializations & returns
	  fix of an other memory leak
	  minor perfecting
	  cleanup
	  harris_env_types.F: cleanup
	  harris_energy_types.F: cleanup

2005-07-12 07:02  tlaino

	* [r3966] force_env_methods.F, input_cp2k.F, qmmm_init.F,
	  qmmm_types.F: New keyword "CENTER0" to avoid the centering of the
	  system even @ the start of the run.

2005-07-12 06:36  tkuehne

	* [r3965] OBJECTDEFS, harris_energy_types.F, harris_env_types.F,
	  harris_force.F, harris_force_types.F, harris_functional.F,
	  qs_core_hamiltonian.F, qs_environment.F, qs_environment_types.F,
	  qs_force.F, qs_force_types.F, qs_rho_methods.F, qs_scf.F, xc.F:
	  OBJECTDEFS: inclusion of harris_energy_types.F
	  harris_energy_types.F: The harris energy type, what was formerly
	  more or less harris_env_types.F
	  harris_force.F: Changes due to the new harris environment
	  Removal of unnecessary grid initilaizations and returns
	  Removal of unused code
	  harris_force_types.F: Changes due to the new harris environment
	  Introduction of additional fields of type real
	  harris_functional.F: Changes due to the new harris environment
	  Creation of a duplicate of the rho structure for the force
	  calculation
	  qs_core_hamiltonian.F: Additional harris flag
	  qs_environment.F: Changes due to the new harris environment
	  Hook in of harris_energy & harris_force into harris_env
	  qs_environment_types.F: Insertion of harris_env into qs_env
	  qs_force.F: Changes due to the new harris environment
	  qs_force_types.F: Small syntax cosmetics
	  qs_rho_methods.F: Additional duplicate_rho_type function
	  qs_scf.F: Changes due to the new harris environment
	  xc.F: Fix of a forgotten TD-DFT check
	  harris_env_types.F: The new harris environment

2005-07-11 16:34  fawzi

	* [r3964] qs_linres_nmr_utils.F: in WRITE if UNIT=, then FMT= (no
	  positional arguments after labeled ones)

2005-07-11 14:51  marcella

	* [r3963] OBJECTDEFS, input_cp2k.F, qs_linres_methods.F,
	  qs_linres_module.F, qs_linres_nmr_utils.F, qs_linres_types.F,
	  qs_loc_control.F, qs_p_env_methods.F, qs_p_env_types.F,
	  qs_rho_atom_types.F, qs_rho_types.F, xas_control.F,
	  xas_env_types.F, xas_methods.F, xas_tp_scf.F: some allocations
	  and initializations for lr calculations

2005-07-08 19:49  tlaino

	* [r3962] external_potential_types.F, input_cp2k.F,
	  qmmm_gaussian_init.F, qmmm_gaussian_input.F,
	  qmmm_gaussian_types.F, qmmm_init.F, qmmm_types.F: making more
	  general the correction radius implementation for the qm/mm..
	  added
	  also a new regtest.

2005-07-07 22:37  tlaino

	* [r3959] atomic_kind_types.F, qmmm_gaussian_input.F: bug fix
	  introduced with the previous commit and cleaning of the
	  qmmm_gaussian compensate gaussian

2005-07-07 14:29  tlaino

	* [r3958] qmmm_gaussian_input.F: minor changes

2005-07-07 14:04  tlaino

	* [r3957] atomic_kind_types.F, topology_input.F: few bug fixes.. no
	  changes in regtests...

2005-07-07 11:40  tlaino

	* [r3956] bsse.F, force_env_types.F, qmmm_init.F, qs_environment.F,
	  qs_main.F, simulation_cell.F: cleaning the qmmm and the bsse..
	  Cosmetics around.. non changes in regtest

2005-07-06 23:13  tlaino

	* [r3954] bsse.F, cp_subsystem_methods.F, input_cp2k.F: completing
	  the N-body BSSE calculation..

2005-07-05 23:07  tlaino

	* [r3953] atomic_kind_types.F, bsse.F, cp2k_runs.F,
	  cp_control_utils.F, environment.F, f77_interface.F,
	  global_types.F, input_constants.F, input_cp2k.F, md.F, md_run.F,
	  qmmm_init.F, qs_core_hamiltonian.F, topology_util.F: Deleting the
	  globenv%program_name and globenv%run_type.. moved to an integer
	  variables...
	  cosmetics around.. regtest ok!

2005-07-04 12:02  marcella

	* [r3952] input_cp2k.F: missing keyword release

2005-07-04 10:23  krack

	* [r3951] qs_environment.F: bug fix: OPTIONAL harris flag

2005-07-04 08:31  krack

	* [r3950] qs_environment.F, qs_environment_types.F, qs_scf.F: T.
	  Kuehne: Minor changes due to the integration of the harris energy
	  and force
	  type into the QS environment. Integration of the harris energy
	  and force types
	  into the QS environment

2005-07-04 08:30  krack

	* [r3949] qs_force.F: T. Kuehne: Integration of the harris force
	  computation

2005-07-04 08:29  krack

	* [r3948] qs_core_energies.F: T. Kuehne: Optional result variables
	  are added in the parameter list

2005-07-04 08:28  krack

	* [r3947] harris_functional.F: - Added calculation of the self and
	  overlap energies
	  - Rearrangement of the USE statements

2005-07-04 08:28  krack

	* [r3946] harris_force_types.F: T. Kuehne: Harris force type

2005-07-04 08:27  krack

	* [r3945] harris_force.F: T. Kuehne: Simple straightforward force
	  calculation to the harris energy functional

2005-07-04 08:26  krack

	* [r3944] OBJECTDEFS: harris_force & harris_force_types added

2005-07-04 06:55  krack

	* [r3942] xc_derivative_desc.F, xc_derivative_set_types.F,
	  xc_derivative_types.F: FUNCTION changed to SUBROUTINE (to allow
	  for all checks again with NAG 64Bit)

2005-07-01 19:54  tlaino

	* [r3941] OBJECTDEFS, bsse.F, cp2k_runs.F, cp_control_utils.F,
	  environment.F, force_fields.F, input_constants.F, input_cp2k.F:
	  preliminary stuff on bsse...

2005-07-01 13:39  marcella

	* [r3940] xas_methods.F: comments

2005-07-01 10:16  marcella

	* [r3939] OBJECTDEFS, cp2k_runs.F, input_constants.F, input_cp2k.F,
	  qs_environment_types.F, qs_linres_module.F, qs_linres_types.F,
	  string_utilities.F, xas_control.F, xas_methods.F: First steps
	  towards linear response calculations

2005-06-26 22:24  tlaino

	* [r3938] qmmm_elpot.F: bug fix for derivatives grid case
	  "compatible".. regtest ok!

2005-06-23 19:16  tlaino

	* [r3936] input_cp2k.F, qmmm_electrostatic_methods.F, qmmm_elpot.F,
	  qmmm_init.F: possibility to dump out the unidimensional MM
	  potential.. GRID potential in the COMPATIBILITY case
	  modified to reproduce the correct behaviour of the CPMD
	  implementation.

2005-06-23 14:06  tchassai

	* [r3935] xc_pot_saop.F: Fix SAOP for excitations from unrestricted
	  wavefunctions.

2005-06-23 13:00  tchassai

	* [r3934] qs_tddfpt_utils.F: Fix displaying of beta spin
	  contributions to excitation energies

2005-06-23 06:48  krack

	* [r3932] harris_env_types.F, harris_functional.F: Thomas Kuehne:
	  Minor speed improvement and removal of debug code

2005-06-23 06:47  krack

	* [r3931] qs_force_types.F: Thomas Kuehne: duplicate_qs_force added

2005-06-22 21:40  marcella

	* [r3930] qs_environment.F: change added_mos only if
	  xas_calculation

2005-06-22 20:17  vondele

	* [r3929] xas_control.F: Bug fix, don't add a random number of
	  added mos

2005-06-22 16:52  tlaino

	* [r3927] OBJECTDEFS, cp_subsystem_methods.F, force_fields.F,
	  manybody_potential.F, pair_potential.F, qmmm_init.F, splines.F:
	  bug fix for ONFO.. rewriting of few stuff.. organizing the
	  cp_subsystem_methods.F ..

2005-06-22 12:09  marcella

	* [r3926] qs_environment_methods.F, qs_loc_utils.F: allocation of
	  fm matrixes for localization without pools

2005-06-21 22:23  marcella

	* [r3923] input_cp2k.F, qs_diis.F, qs_environment.F, xas_control.F,
	  xas_methods.F, xas_tp_scf.F, xc_atom.F: xas : number of states

2005-06-21 07:56  krack

	* [r3922] xas_methods.F: OpenMP: variable name corrected

2005-06-21 07:55  krack

	* [r3921] qs_loc_utils.F: OpenMP: missing line continuation added

2005-06-21 07:54  krack

	* [r3920] environment.F: OpenMP: missing declaration added

2005-06-20 21:40  ikuo

	* [r3919] particle_types.F, topology_util.F, util.F: Move routines
	  around so we can put in EBO potential next for FIST.

2005-06-20 17:31  ikuo

	* [r3918] cp2k_runs.F: Remove extra USE statement for DEC and sort

2005-06-20 17:12  ikuo

	* [r3917] nhc.F, xas_tp_scf.F: Remove extra USE statement for DEC
	  and sort

2005-06-17 17:59  marcella

	* [r3916] qs_loc_methods.F, xas_methods.F, xas_tp_scf.F: selection
	  of the states in xas

2005-06-17 15:48  tchassai

	* [r3915] qs_tddfpt_utils.F: Improve output of LSD excitation
	  energies.

2005-06-17 15:46  tchassai

	* [r3914] qs_kpp1_env_methods.F: Bugfix for LSD excitation
	  energies.

2005-06-17 12:41  krack

	* [r3913] harris_functional.F, qs_scf.F: Thomas Kuehne:
	  * Transition from the sum of eigenvalues to tr(K*P) to simplify
	  possible force calculations.
	  * print -> write
	  * even more cleanup and removal of debug code

2005-06-17 09:44  vondele

	* [r3912] qmmm_gaussian_input.F: wrap long line

2005-06-16 20:56  vondele

	* [r3911] cp_error_handling.F: other cases of recursive IO

2005-06-16 20:44  vondele

	* [r3910] cp_units.F: remove Non-standard recursive I/O

2005-06-16 07:00  marcella

	* [r3909] qs_vxc_atom.F: clean up

2005-06-15 23:36  marcella

	* [r3908] input_constants.F: wrong index

2005-06-15 21:48  ikuo

	* [r3907] input_cp2k.F, topology.F, topology_input.F,
	  topology_types.F, topology_util.F: check molecules of the same
	  kind have same number of atom and name sequence

2005-06-15 21:07  vondele

	* [r3906] cp_control_utils.F: bugfix, used ivalue but not set

2005-06-15 21:00  vondele

	* [r3905] message_passing.F: set ierr

2005-06-15 20:48  vondele

	* [r3904] machine_g95.F: iargc isn't external

2005-06-15 20:37  marcella

	* [r3903] cp_control_utils.F: ops

2005-06-15 19:43  marcella

	* [r3902] cp_control_types.F, cp_control_utils.F: I deleted too
	  much

2005-06-15 17:42  fawzi

	* [r3901] harris_env_types.F, harris_functional.F, input_cp2k.F,
	  qs_scf.F: smaller fixes in input (missing nullify)
	  Thomas Kuehne:
	  -cleanup
	  -error handling
	  -energy_calculation -> energy_summation
	  -trace(K*P) <-> energy_calculation

2005-06-15 16:06  marcella

	* [r3900] cp_control_types.F, cp_control_utils.F,
	  input_constants.F, input_cp2k.F, qs_ks_methods.F,
	  qs_loc_control.F, qs_scf_post.F, xas_control.F, xc_utils.F: more
	  on the input

2005-06-14 17:59  fawzi

	* [r3899] harris_env_types.F, harris_functional.F: Thomas Kuehne,
	  Harris Functional, First checkin

2005-06-14 17:57  fawzi

	* [r3898] OBJECTDEFS, input_cp2k.F, qs_ks_methods.F, qs_scf.F:
	  Thomas Kuehne, Harris Functional, first checkin

2005-06-14 15:26  tchassai

	* [r3897] cp_control_types.F: Bugfix (only visible with ifort and
	  SUN)

2005-06-14 14:12  marcella

	* [r3895] cp2k_runs.F, xc_utils.F: bug fix

2005-06-14 11:28  tchassai

	* [r3894] xc.F: Bugfix in 2nd derivative

2005-06-14 07:48  marcella

	* [r3893] cp2k_runs.F, cp_control_utils.F, environment.F,
	  input_constants.F, input_cp2k.F, kg_gpw_correction.F: new input
	  for the dft xc global sections

2005-06-13 20:37  marcella

	* [r3890] cp2k_runs.F, cp_control_utils.F, environment.F,
	  global_types.F, input_constants.F, input_cp2k.F, qs_debug.F,
	  qs_vxc_atom.F, xas_methods.F, xc.F, xc_atom.F, xc_utils.F:
	  parsing in newinput style dft xc and global sections

2005-06-13 09:26  vondele

	* [r3889] topology.F: added zero atoms check

2005-06-10 17:57  marcella

	* [r3888] xc_rho_cflags_types.F, xc_utils.F: same as before

2005-06-10 17:54  marcella

	* [r3887] OBJECTDEFS, cp_control_types.F, cp_control_utils.F,
	  input_constants.F, input_cp2k.F, qs_kpp1_env_methods.F,
	  qs_vxc_atom.F, xc.F, xc_atom.F, xc_cs1_new.F, xc_derivatives.F,
	  xc_exchange_gga_new.F, xc_hcth.F, xc_ke_gga_new.F, xc_lyp_new.F,
	  xc_optx.F, xc_pade.F, xc_pbe.F, xc_perdew86_new.F,
	  xc_perdew_wang_new.F, xc_perdew_zunger_new.F, xc_pot_saop.F,
	  xc_rho_set_types.F, xc_tfw_new.F, xc_thomas_fermi_new.F,
	  xc_tpss.F, xc_vwn_new.F, xc_xalpha_new.F, xc_xbecke88.F: new
	  input xc, not yet tested!!!

2005-06-10 15:57  vondele

	* [r3886] qs_force.F: print force components only at 'HIGH'

2005-06-10 15:30  vondele

	* [r3885] fist_neighbor_lists.F, qs_neighbor_lists.F: subcell info
	  only for 'HIGH'

2005-06-10 15:25  vondele

	* [r3884] distribution_methods.F, qs_environment_methods.F:
	  distribution_2d output only for 'HIGH'

2005-06-10 15:06  vondele

	* [r3883] topology_util.F: reduced topology output at 'medium'
	  print level, full topology generation printout still available at
	  'high'

2005-06-10 10:28  tlaino

	* [r3881] input_cp2k.F, qmmm_elpot.F, qmmm_gaussian_init.F,
	  qmmm_gaussian_input.F, qmmm_init.F, qmmm_types.F: New QM/MM
	  keyword: COMPATIBILITY. Since now this keyword will be set to
	  default. It enables the use of the same radii
	  used in the QM/MM of CPMD. So the migration from that code to
	  ours is really smmoth for the setting of the calculation.

2005-06-08 19:15  marcella

	* [r3878] xas_methods.F: small things

2005-06-08 10:21  marcella

	* [r3876] xas_methods.F: write the oscillator strengths

2005-06-08 10:17  fawzi

	* [r3875] cp_units.F, f77_interface.F: small bugfixing

2005-06-07 22:46  marcella

	* [r3874] qs_loc_utils.F, xas_methods.F: xas oscillator strengths
	  by dipole in velocity form

2005-06-07 09:48  marcella

	* [r3873] qs_loc_utils.F, xas_env_types.F, xas_methods.F:
	  deallocation

2005-06-07 08:14  vondele

	* [r3872] machine_nag.F: a version that works with -C=undefined if
	  -D__DEBUG__

2005-06-06 23:01  tlaino

	* [r3871] topology_input.F, topology_types.F: Cleaning the
	  topology%constraint.. not needed anymore..

2005-06-06 22:59  tlaino

	* [r3870] input_cp2k.F: reverting to the WORKING version of
	  input_cp2k!!

2005-06-06 22:13  marcella

	* [r3869] ai_moments.F, cp_fm_types.F, qs_loc_utils.F,
	  xas_methods.F: bugs fix

2005-06-06 18:30  marcella

	* [r3868] cp_control_utils.F, input_constants.F, input_cp2k.F,
	  xas_control.F: new option

2005-06-06 17:55  mcgrath

	* [r3867] qs_mc.F: Small bug fix.

2005-06-06 17:16  tlaino

	* [r3866] dg_rho0_types.F, ewald_environment_types.F,
	  ewald_pw_methods.F, ewald_pw_types.F, ewalds.F, fist_debug.F,
	  fist_environment.F, fist_force.F, force_fields.F,
	  input_constants.F, input_cp2k.F, md.F, pair_potential.F,
	  topology_input.F: FORCEFIELD section converted to the new input
	  style.. still few more and we'll be ready for the big movement..
	  some cleaning around..

2005-06-06 14:38  marcella

	* [r3864] xas_tp_scf.F: missing nullify

2005-06-06 14:07  marcella

	* [r3863] cp_fm_basic_linalg.F, qs_scf.F, xas_methods.F: more
	  indexes for cp_fm_gemm

2005-06-06 12:00  marcella

	* [r3862] kg_gpw_pw_env_methods.F: undefined variable

2005-06-06 11:29  marcella

	* [r3861] xas_tp_scf.F: deleted unuseful variable

2005-06-06 06:45  vondele

	* [r3860] message_passing.F: init ierr

2005-06-05 13:17  vondele

	* [r3857] mm_collocate_potential.F: unused USE

2005-06-05 13:13  vondele

	* [r3856] kg_density.F, kg_gpw_collocate_den.F, level_shift.F,
	  mm_collocate_potential.F, nddo_methods.F, pme.F,
	  qs_collocate_density.F, qs_integrate_potential.F,
	  qs_rho0_ggrid.F, real_space_test.F, realspace_grid_types.F,
	  spme.F: changed name from forward/backward to rs2pw/pw2rs

2005-06-05 12:21  vondele

	* [r3855] colvar.F, input_cp2k.F, kg_environment.F,
	  kg_gpw_correction.F, qs_p_env_methods.F, qs_tddfpt_eigensolver.F,
	  topology_util.F, xc.F: clean unused pointers

2005-06-05 12:06  vondele

	* [r3854] pw_env_methods.F: first try to disentangle pw_env_rebuild

2005-06-05 09:38  vondele

	* [r3853] pw_env_methods.F: prettified

2005-06-05 09:26  vondele

	* [r3852] l_utils.F: prettified

2005-06-04 15:30  gtb

	* [r3851] pair_potential.F: modified to make fist running again on
	  pgi-4. Regtest ok

2005-06-04 09:22  vondele

	* [r3850] qs_scf_post.F: removed one unneeded rs_pool_create_rs,
	  added timeset

2005-06-04 09:21  vondele

	* [r3849] force_env_methods.F: unused USE

2005-06-04 09:21  vondele

	* [r3848] realspace_grid_types.F: added timeset

2005-06-03 17:19  marcella

	* [r3845] OBJECTDEFS, cp_fm_types.F, input_constants.F,
	  qs_environment_methods.F, qs_loc_control.F, qs_loc_methods.F,
	  qs_loc_utils.F, qs_mo_methods.F, qs_mo_types.F, qs_scf.F,
	  xas_methods.F, xas_tp_scf.F: xas tp is done

2005-06-03 16:35  vondele

	* [r3842] realspace_grid_types.F: now right version for
	  rs_pw_to_cube

2005-06-03 14:15  vondele

	* [r3841] pw_env_types.F: repeated line

2005-06-03 13:50  fawzi

	* [r3840] f77_interface.F: using global logger for input check

2005-06-03 13:43  vondele

	* [r3839] environment.F, print_key_types.F: bug fix : don't use
	  print level before it is defined, define a default

2005-06-03 11:27  vondele

	* [r3837] qs_scf_post.F, realspace_grid_types.F: allow for a rs
	  grid argument to rs_pw_to_cube & and use the pools to save some
	  memory

2005-06-02 18:13  gtb

	* [r3836] md_environment_types.F: fix build with pgi. Regtest
	  working

2005-06-02 09:00  vondele

	* [r3835] md.F: fix build with xlf

2005-06-01 20:53  tlaino

	* [r3834] input_keyword_types.F: Default unit of measure specified
	  in the html manual and in the xml description.

2005-06-01 14:48  tlaino

	* [r3833] cp_units.F, md.F: cleaning memory leaks introduced with
	  the cp_unit.F .. Bug fix for conversion cm^-1 to time a.u.
	  Bug fix for MD output.

2005-06-01 13:18  tlaino

	* [r3831] atoms_input.F, bfgs_optimizer.F, constraint.F,
	  cp_control_utils.F, cp_units.F, dynamical_coeff_types.F,
	  extended_system_initialize.F, initialize_extended_types.F,
	  input_constants.F, input_cp2k.F, integrator.F, mc_ensembles.F,
	  md.F, md_conserved_quantities.F, md_energies.F, md_run.F, nhc.F,
	  particle_types.F, velocity_verlet_control.F: parsing with the new
	  input style of &MD_NEW section.. In the future it will be
	  converted to &MD, but for the moment we prefer to keep two
	  different names.. cosmetics around.. bug fix in cp_units.F..
	  Using the unit conversion of the new input style within the KG
	  regtest. Regtest is OK! (sorry gloria.. I deleted what you
	  introduced yesterday.. now it is consistent!!!)

2005-06-01 08:14  marcella

	* [r3830] cp_control_utils.F, input_cp2k.F, qs_loc_control.F,
	  qs_loc_methods.F, qs_loc_utils.F, xas_control.F, xas_env_types.F,
	  xas_methods.F: xas with transition potential almost finished

2005-05-31 16:41  gtb

	* [r3829] dynamical_coeff_types.F, initialize_extended_types.F,
	  nhc.F: bug fix in converting units

2005-05-31 09:52  krack

	* [r3827] machine_xt3.F: Cray XT3 machine file

2005-05-31 09:22  tlaino

	* [r3826] cp_units.F: few bug fixes for the parsing of the units...

2005-05-30 17:44  ikuo

	* [r3825] topology_util.F: Fix water_3_g3x3.inp regtest results...

2005-05-30 14:15  fawzi

	* [r3824] input_keyword_types.F: using strings instead of the unit
	  type to define the unit of a keyword.

2005-05-30 09:32  krack

	* [r3823] message_passing.F: call mpi_dims_create only if needed

2005-05-30 04:30  ikuo

	* [r3822] topology_util.F: Forgot to uncomment the potential fix...

2005-05-29 03:39  ikuo

	* [r3821] topology_util.F: Fix regtest failures from last
	  checkin!!!! I think...

2005-05-27 21:36  ikuo

	* [r3820] topology_util.F: Speedup for topology_generate_bond

2005-05-27 09:48  fawzi

	* [r3819] input_parsing.F: fixing stupid bug (sorry I had messed up
	  the files to check in)

2005-05-27 07:31  tchassai

	* [r3818] xc_pot_saop.F: Bugfix for LSD + TD-DFRT + SAOP

2005-05-26 14:06  tchassai

	* [r3817] xc_xalpha_new.F: Bugfix. Xalpha LSD doesn't really need
	  the norm of the gradient :)

2005-05-26 00:38  cjmundy

	* [r3816] nhc.F: Even more crazy-stupid stuff.
	  I feel as if I am on an archeological
	  dig and uncovering relics from a distant
	  past.

2005-05-26 00:29  cjmundy

	* [r3815] nhc.F: More stupid NHC stuff pertaining to
	  definitions of molecules, etc.

2005-05-25 19:57  marcella

	* [r3814] input_parsing.F, kg_gpw_fm_mol_methods.F,
	  qs_loc_methods.F, qs_loc_utils.F, spherical_harmonics.F,
	  xas_methods.F: some small bug fixing

2005-05-25 09:55  fawzi

	* [r3813] OBJECTDEFS, cp2k_runs.F, cp_units.F, f77_interface.F,
	  input_cp2k.F, input_keyword_types.F, input_parsing.F,
	  input_section_types.F: adding handling of units to the input

2005-05-25 05:57  cjmundy

	* [r3812] constraint.F, integrator.F, molecule_types_new.F, nhc.F,
	  topology_util.F: Rewritten RATTLE_ROLL. Works
	  correctly in parallel for all
	  constraint types. Regtests for
	  NPT with constraints reset.

2005-05-24 10:50  tlaino

	* [r3809] topology_input.F, topology_types.F: compilation bug fix
	  ifort

2005-05-23 10:50  vondele

	* [r3806] qs_integrate_potential.F: bug fix

2005-05-22 14:21  vondele

	* [r3804] pw_types.F: Fix parallel bug in pw_get_left_right

2005-05-22 13:04  vondele

	* [r3803] environment.F, input_cp2k.F, print_key_types.F,
	  qs_core_hamiltonian.F, qs_scf_post.F, sparse_matrix_types.F:
	  cleanup: remove unused and buggy features (print
	  density_matrix_magnitude, overlap_matrix_magnitude)

2005-05-20 09:53  fawzi

	* [r3802] qs_scf_post.F: fixing small shift of center with odd
	  numbered grids (that don't contain the 0)

2005-05-19 20:42  cjmundy

	* [r3801] extended_system_initialize.F: Bug fix for parallel NPT.
	  Problem was that I was not
	  replicating eta, and f for thermostats.
	  Lets hope NAG is happy now.
	  Serial regtest not effected.

2005-05-19 16:33  tlaino

	* [r3799] topology.F, topology_util.F: bug fix for fix atom
	  constrained with QS..

2005-05-19 13:54  tlaino

	* [r3797] topology_util.F: removing debug print statements..

2005-05-19 13:53  tlaino

	* [r3796] bfgs_optimizer.F, fist_force.F, force_env_methods.F,
	  gopt_f_types.F, kg_force.F, md.F, md_run.F,
	  molecule_kind_types.F, particle_types.F, qmmm_init.F, qs_force.F,
	  topology.F, topology_input.F, topology_types.F, topology_util.F:
	  Fix atom constraint cleaned! They can be now accessed ONLY with
	  the new input style (see tests in regtest).
	  Several bug fix concearning the $FIXED_ATOM section keywords. Bug
	  fix for annealing. Resetting two tests in regtest for qm/mm
	  inputs using the fix atom keywords: QM_SUBSYS and MM_SUBSYS.

2005-05-19 13:51  tlaino

	* [r3795] mm_collocate_potential.F, qmmm_methods.F: Bug fix for
	  qm/mm electrostatic coupling. Error in vector address..

2005-05-18 22:08  cjmundy

	* [r3794] fist_force.F, fist_nonbond_force.F: Parallel bug fix for
	  EAM.

2005-05-18 18:42  cjmundy

	* [r3793] atoms_input.F: Fix parallel restarts for NPT

2005-05-18 17:04  cjmundy

	* [r3792] fist_force.F, md_conserved_quantities.F: Parallel bug I
	  introduced

2005-05-18 09:00  tlaino

	* [r3791] input_cp2k.F, integrator.F, md.F: Annealing of ions
	  during dynamics.

2005-05-18 06:36  krack

	* [r3790] OBJECTDEFS, cp_random_methods.F, cp_random_types.F,
	  parallel_rng_types.F: unused (empty) interfaces removed; usage
	  hint and _dp added

2005-05-17 19:40  tlaino

	* [r3788] constraint.F, force_env_methods.F, input_cp2k.F,
	  molecule_kind_types.F, topology.F, topology_input.F,
	  topology_types.F, topology_util.F: Implemented the fixed atom
	  constraint..

2005-05-17 11:48  marcella

	* [r3786] OBJECTDEFS, qs_energy.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_loc_control.F, qs_loc_methods.F,
	  qs_loc_types.F, qs_loc_utils.F, qs_localization_methods.F,
	  qs_scf.F, qs_scf_post.F, xas_env_types.F, xas_methods.F:
	  environment for xas calculations

2005-05-16 22:22  ikuo

	* [r3785] atoms_input.F: FIX NHC parallel restart

2005-05-16 22:21  ikuo

	* [r3784] qs_loc_methods.F: Remove unused "USE"

2005-05-13 11:27  tlaino

	* [r3783] qmmm_types.F: bug fix..

2005-05-13 08:26  tlaino

	* [r3781] force_field_types.F, force_fields.F, input_cp2k.F,
	  qmmm_init.F, qmmm_types.F: Introduced the possibility to specify
	  a different forcefield for the QM/MM
	  classical nonbonded interactions. new test in regtest..

2005-05-12 21:00  tlaino

	* [r3780] f77_interface.F: restoring the release of the logger..
	  this should clean all the memory leaks..

2005-05-12 12:00  tlaino

	* [r3778] force_fields.F, input_cp2k.F, pair_potential_types.F: bug
	  fix in forcefield for particular qm/mm calculations... regtest is
	  OK...

2005-05-12 06:57  marcella

	* [r3777] qs_localization_new.F: replaced file

2005-05-11 20:17  tlaino

	* [r3776] cp_control_types.F, input_cp2k.F: bug fix.. unnullified
	  pointers

2005-05-11 19:17  marcella

	* [r3775] OBJECTDEFS, cp_control_types.F, cp_control_utils.F,
	  input_constants.F, input_cp2k.F, qs_environment.F,
	  qs_loc_control.F, qs_loc_methods.F, qs_loc_types.F, qs_scf.F,
	  qs_scf_post.F, xas_control.F: new initialization for xas

2005-05-11 18:45  tlaino

	* [r3774] molecule_kind_types.F: removing write statement ;-)

2005-05-11 14:30  tlaino

	* [r3771] atomic_kind_types.F, external_potential_types.F,
	  force_env_methods.F, hartree_local_2centers.F,
	  hartree_local_3centers.F, input_constants.F, input_cp2k.F,
	  level_shift.F, molecule_kind_types.F, mulliken.F, nddo_methods.F,
	  particle_types.F, qmmm_init.F, qmmm_links_methods.F,
	  qmmm_topology_util.F, qmmm_types.F, qs_all_potential.F,
	  qs_core_energies.F, qs_local_rho_types.F, qs_localization.F,
	  qs_rho0_methods.F, qs_rho0_types.F,
	  qs_semi_empirical_hamiltonian.F, semi_empirical_integrals.F,
	  semi_empirical_parameters.F, semi_empirical_types.F,
	  semi_empirical_utils.F: Introducing the possibility to have atoms
	  different from H as capping atoms.
	  Introducing the pseudo-potential link scheme.
	  Moving zeff from integer to real. We have z as integer.. The Zeff
	  can also be modified for QM/MM calculations.

2005-05-11 13:55  fawzi

	* [r3770] f77_interface.F: * cleaner handling of non destroyied
	  force_envs in finalize_cp2k
	  * fixed bug in derived interface calc_force with n_el_f=0

2005-05-11 09:27  fawzi

	* [r3767] f77_interface.F: using atomic units for set_pos instead
	  of angstrom.

2005-05-10 15:25  vondele

	* [r3765] parallel_rng_types.F: cp_to_string needed for the include

2005-05-07 21:28  krack

	* [r3762] cp_linked_list_3d_r.F,
	  cp_linked_list__nametype1_.template, cp_linked_list_char.F,
	  cp_linked_list_fm.F, cp_linked_list_int.F,
	  cp_linked_list_logical.F, cp_linked_list_pw.F,
	  cp_linked_list_real.F, cp_linked_list_rs.F, cp_linked_list_sm.F,
	  cp_linked_list_val.F, cp_linked_list_xc_deriv.F: Ambigious
	  interface commented

2005-05-07 20:39  krack

	* [r3761] parallel_rng_types.F: Error handling added

2005-05-06 09:12  krack

	* [r3760] library_tests.F, parallel_rng_types.F: kind of seed
	  changed from integer to real

2005-05-03 15:37  marcella

	* [r3759] ai_moments.F, qs_loc_methods.F, qs_loc_types.F,
	  qs_scf_post.F: new localization should work

2005-05-02 12:33  krack

	* [r3758] qs_loc_types.F: OpenMP directives fixed

2005-05-01 22:07  cjmundy

	* [r3757] atoms_input.F, fist_force.F, fist_nonbond_force.F,
	  force_fields.F: * Fixed parallel bug for EAM
	  * Fixed another parallel issue from parallel regtest
	  * I Will fix the rest of FIST parallel issues for
	  regtest by weeks end

2005-05-01 12:54  krack

	* [r3755] OBJECTDEFS, environment.F, library_tests.F,
	  parallel_rng_types.F: Parallel (pseudo)random number generator
	  for multiple random number streams
	  and substreams.

2005-04-29 19:10  marcella

	* [r3754] OBJECTDEFS, cp_control_types.F, cp_fm_basic_linalg.F,
	  qs_environment.F, qs_loc_methods.F, qs_loc_types.F,
	  qs_scf_post.F: some more stuff about localization

2005-04-29 17:57  cjmundy

	* [r3753] pair_potential_types.F: Zeroing EAM contributions

2005-04-29 17:48  cjmundy

	* [r3752] force_fields.F, pair_potential.F: More leaks fixed.

2005-04-29 12:57  vondele

	* [r3750] qs_scf_post.F: fix bug for S**2, introduced last
	  december.

2005-04-29 00:40  cjmundy

	* [r3748] force_fields.F, splines.F: *cleaning
	  *added CALL spline_env_release ( spline_manybody_env, err )

2005-04-28 16:29  cjmundy

	* [r3747] manybody_potential.F: Manybody potential functionality
	  for
	  EAM like potentials

2005-04-28 16:24  cjmundy

	* [r3746] OBJECTDEFS, convert_units.F, cp2k_units.F, fist_debug.F,
	  fist_force.F, fist_force_numer.F, fist_intra_force.F,
	  fist_nonbond_env_types.F, fist_nonbond_force.F,
	  force_field_types.F, force_fields.F, pair_potential.F,
	  pair_potential_types.F, particle_types.F, simulation_cell.F,
	  splines.F: *Modifications for EAM (see regtest)
	  *Spline now part of potparm (not other way around)
	  *some cleaning
	  *Passed regtest locally on intel sdbg and sopt

2005-04-28 14:32  tchassai

	* [r3741] input_cp2k.F: Better fix (consistent with rest of the
	  file)

2005-04-28 13:45  tchassai

	* [r3740] input_cp2k.F: Bug fix for SUN

2005-04-28 12:46  tchassai

	* [r3739] cp_control_types.F, cp_control_utils.F, input_cp2k.F,
	  qs_p_env_methods.F, qs_tddfpt_eigensolver.F, qs_tddfpt_utils.F,
	  xc.F, xc_pot_saop.F: TD-DFPT update:
	  Now supports excitations for the unrestricted case
	  Added a switch for the use of the precontitionder in the Davidson
	  algo.
	  Small bugfix in 2nd derivatives of xc

2005-04-28 11:14  vondele

	* [r3738] environment.F: possibly improved error messages for
	  parallel runs

2005-04-28 11:05  vondele

	* [r3737] checkpoint_handler.F: fix the bug fix

2005-04-28 09:17  vondele

	* [r3736] checkpoint_handler.F: fix parallel bug in output handling

2005-04-28 08:36  vondele

	* [r3735] bfgs_optimizer.F: fix parallel bug (flush on -1)

2005-04-27 13:11  vondele

	* [r3734] parser.F, topology_psf.F: fix parallel problem (backspace
	  on unit -1)

2005-04-26 09:37  krack

	* [r3733] qs_mo_types.F: bug fix (typo)

2005-04-25 23:22  cjmundy

	* [r3731] integrator.F, md_run.F: NPT_I restarts now working.
	  Thanks, Joost!

2005-04-22 17:31  marcella

	* [r3730] ai_coulomb.F, ai_derivatives.F, ai_moments.F,
	  cp_control_types.F, input_cp2k.F, qs_localization_new.F,
	  qs_scf_post.F: analytic calculation of the pos operator via Berry
	  phase

2005-04-22 08:41  vondele

	* [r3729] input_constants.F, input_cp2k.F, integrator.F,
	  md_conserved_quantities.F, md_energies.F, md_environment_types.F,
	  nhc.F, velocity_verlet_control.F: reftraj 'ensemble'

2005-04-21 18:30  vondele

	* [r3728] machine_intel.F: IFC users will need to define __IFC in
	  the arch file.
	  IFORT users get a fewer wraparounds in the wall clock time

2005-04-21 07:47  krack

	* [r3726] environment.F, print_key_types.F, qs_mo_types.F: Optional
	  printout of Cartesian MOs instead of spherical MOs, e.g.
	  &PRINT
	  CARTESIAN_MOS
	  &END

2005-04-21 07:44  krack

	* [r3725] cp_control_utils.F: too many continuation lines

2005-04-21 06:56  krack

	* [r3724] qs_localization_new.F: line was too long

2005-04-20 22:06  marcella

	* [r3723] OBJECTDEFS, cp_control_types.F, cp_control_utils.F,
	  input_constants.F, qs_environment.F, qs_environment_methods.F,
	  qs_localization_new.F, qs_matrix_pools.F, qs_scf_post.F,
	  xc_exchange_gga_new.F, xc_ke_gga_new.F: initialization of the new
	  driver for the localization option

2005-04-19 21:22  vondele

	* [r3720] force_field_types.F, force_fields.F, mol_force.F: added
	  IPBV bonded contributions (QUARTIC bonds)

2005-04-19 13:23  vondele

	* [r3719] metadynamics_types.F: init

2005-04-19 13:09  vondele

	* [r3718] qs_harmonics_atom.F: initialize

2005-04-19 12:05  vondele

	* [r3716] atoms_input.F: possibly fix some of the recent restarting
	  problems

2005-04-18 20:33  vondele

	* [r3714] semi_empirical_utils.F: minor fix: init symbol

2005-04-17 15:30  vondele

	* [r3713] qs_ot.F, qs_ot_eigensolver.F, qs_ot_minimizer.F,
	  qs_ot_scf.F: just prettify'ed

2005-04-15 16:28  marcella

	* [r3712] cp_control_utils.F, input_constants.F, xc_derivatives.F,
	  xc_ke_gga_new.F: PBE kinetic energy functional

2005-04-15 07:37  vondele

	* [r3711] atoms_input.F: added timestart/stop

2005-04-14 22:00  cjmundy

	* [r3710] md_run.F: memory leak

2005-04-14 21:42  cjmundy

	* [r3709] atoms_input.F, md_energies.F, md_environment_types.F,
	  md_run.F: *md_energies rid of globals
	  *md_env contains mdio
	  *read in of md *.restart files done on single ionode

2005-04-14 20:03  vondele

	* [r3708] cp_log_handling.F, cp_output_handling.F, input_cp2k.F,
	  md_run.F, mulliken.F, pw_spline_utils.F, qs_scf_post.F: first
	  step of moving mulliken charges to the new print keys

2005-04-13 09:58  vondele

	* [r3707] md_energies.F: clarify logic

2005-04-12 13:59  fawzi

	* [r3706] qs_scf_post.F: better formatting for dipole, corrected
	  parallel bug.

2005-04-06 19:10  vondele

	* [r3705] checkpoint_handler.F: unit=-1 fallout

2005-04-06 19:06  vondele

	* [r3704] qs_debug.F: unit=-1 bug

2005-04-06 19:02  vondele

	* [r3703] ewald_pw_types.F, qmmm_topology_util.F, qs_debug.F: fix
	  some parallel regtest bugs (unit=-1 writes)

2005-04-05 12:38  marcella

	* [r3701] kg_gpw_fm_mol_types.F: failure not initialized

2005-04-05 10:22  marcella

	* [r3699] OBJECTDEFS, kg_environment.F, kg_gpw_fm_mol_types.F,
	  kg_gpw_fm_mol_utils.F, kg_gpw_wf_history.F, kg_scf.F,
	  qs_neighbor_lists.F, qs_overlap.F, qs_wf_history_methods.F:
	  KG_GPW: extrapolation of the mos

2005-04-01 11:31  jgh

	* [r3697] atomic_kind_types.F: Allow for z=0 (ghost atoms)

2005-03-31 22:10  marcella

	* [r3696] kg_environment.F, kg_environment_types.F, kg_scf.F,
	  qs_core_energies.F: KG GPW : distribution_2d disactivated

2005-03-31 21:32  mcgrath

	* [r3695] mc_misc.F: And a new source file, to make things work

2005-03-31 19:23  ikuo

	* [r3691] topology_util.F: Write to the ionode only...

2005-03-31 10:04  marcella

	* [r3690] kg_gpw_pw_env_methods.F, qs_tddfpt_module.F: output_unit

2005-03-29 14:07  vondele

	* [r3687] qmmm_electrostatic_methods.F, qmmm_methods.F,
	  xc_exchange_gga_new.F: fix OMP compilation for ifort 8.1.24

2005-03-24 13:02  fawzi

	* [r3684] pw_spline_utils.F: fixing my previous bugfix, now odd
	  number of point (no zero) on the coarsest grid now works.

2005-03-23 21:45  ikuo

	* [r3683] topology_util.F: Bug fix for "REORDER" for HF example...

2005-03-23 21:44  ikuo

	* [r3682] bfgs_optimizer.F: Remove duplicate USE statement for DEC
	  compiler...

2005-03-23 15:12  tlaino

	* [r3681] mm_collocate_potential.F: just cosmetics...

2005-03-23 09:44  tlaino

	* [r3679] fist_neighbor_lists.F, qs_neighbor_lists.F: Bug fix IO in
	  parallel with print level > than LOW

2005-03-22 22:29  tlaino

	* [r3678] lib/grid_fast.F, mm_collocate_potential.F,
	  qmmm_electrostatic_methods.F, qmmm_methods.F: just a little
	  rewriting for the parallel stuff..

2005-03-22 15:11  tlaino

	* [r3676] input_cp2k.F, qmmm_electrostatic_methods.F,
	  qmmm_methods.F: Using the interpolator section within the qm/mm
	  section.. modifying regtests accordingly

2005-03-22 14:31  vondele

	* [r3675] fftw_lib.F, kg_core.F, kg_density.F, kg_energy.F,
	  kg_environment.F, kg_environment_types.F, kg_force.F, kg_intra.F,
	  kg_neighbor_lists.F, kg_scf.F, pws.F: NAG upgrade fallout
	  (Release 5.0(361))

2005-03-22 13:04  tlaino

	* [r3674] input_cp2k.F, qmmm_electrostatic_methods.F,
	  qmmm_methods.F, qs_ks_qmmm_methods.F: Introduced a new section
	  interpolator in qmmm_section.. QMMM-GRID works in parallel..
	  few more stuff to let QMMM GAUSS work in parallel...

2005-03-21 16:54  tlaino

	* [r3671] input_cp2k.F, pw_grids.F, qmmm_electrostatic_methods.F,
	  qmmm_gaussian_init.F, qmmm_init.F, qmmm_pw_grid.F,
	  qs_ks_methods.F: another little step towards the QM/MM running
	  parallel.. few bug fix around for write statement in parallel..

2005-03-18 16:56  marcella

	* [r3670] kg_gpw_fm_mol_utils.F: broken broadcast

2005-03-17 00:52  fawzi

	* [r3668] cp_output_handling.F, input_cp2k.F: correct handling of
	  common_iter_levels, dipol out

2005-03-16 23:57  tlaino

	* [r3667] green_methods.F, pw_env_methods.F: bug fix in the
	  generation of the MT reference grid. regtests ok!

2005-03-16 21:09  tlaino

	* [r3666] pw_spline_utils.F: bug fix : missing f_shift...

2005-03-16 17:31  tlaino

	* [r3665] pw_spline_utils.F: bug fix for commensurated grids with
	  odd numbers of points.

2005-03-16 10:00  tlaino

	* [r3664] basis_set_types.F: Removing the last memory leaks for
	  semiempirical tests... There should be no other leaks around.

2005-03-16 01:02  tlaino

	* [r3663] green_methods.F, green_types.F, kg_environment.F,
	  mt_util.F, pw_env_methods.F, pw_grids.F: Martyna-Tuckerman works
	  in parallel both the full decoupling and the 2D.

2005-03-16 01:01  tlaino

	* [r3662] pw_types.F: bug fix in pw_sumup

2005-03-15 17:08  tlaino

	* [r3660] cp_sm_fm_interactions.F: correctly handle case with no
	  electron (ncol==0)

2005-03-15 16:00  tlaino

	* [r3659] cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F: modifying the template according the
	  previous version of cp_lbfgs_optimizer_gopt.F

2005-03-15 14:47  krack

	* [r3657] cp2k.F, cp2k_runs.F, input_keyword_types.F,
	  input_section_types.F, input_val_types.F, string_utilities.F: XML
	  output of the internal CP2K input structure.
	  Usage: cp2k.sopt --xml will generate the XML file cp2k_input.xml

2005-03-15 10:14  fawzi

	* [r3656] cp_output_handling.F, environment.F, input_cp2k.F,
	  md_run.F, qs_scf_post.F: stupid dipole

2005-03-15 10:14  fawzi

	* [r3655] cp_array_i_utils.F, cp_array_logical_utils.F,
	  cp_array_r_utils.F, cp_lbfgs_optimizer_gopt.F: normalize fortran
	  of template generation

2005-03-15 08:54  tlaino

	* [r3654] qs_ks_atom.F: Fixing memory leak in GAPW

2005-03-14 23:41  tlaino

	* [r3652] colvar.F, cp2k_runs.F, fist_environment.F,
	  green_methods.F, input_cp2k.F, kg_environment.F,
	  kg_gpw_pw_env_methods.F, kg_rspw_methods.F, metadynamics.F,
	  mt_util.F, pw_env_methods.F, qmmm_init.F, qs_environment.F,
	  qs_ep_methods.F, simulation_cell.F: metadynamics section
	  available with the new input. Added PERIODIC keyword in the
	  poisson section to specify what kind of poisson solver one wants
	  to use. few modification to MT for parallel runs (still not
	  working yet!). Several bug fix after the change of the cell into
	  pointer... Regtest OK.

2005-03-14 20:41  marcella

	* [r3651] hartree_local_3centers.F, qs_kpp1_env_methods.F,
	  qs_ks_atom.F, qs_ks_methods.F, qs_scf.F, xc_pot_saop.F: GAPW :
	  loop over spins internal

2005-03-14 13:47  tchassai

	* [r3650] qs_gapw_densities.F, qs_kpp1_env_methods.F,
	  xc_pot_saop.F: Enable SAOP,LB,GLLB for GAPW-TDDFPT.

2005-03-14 13:46  tchassai

	* [r3649] input_constants.F, input_cp2k.F, qs_tddfpt_module.F: New
	  options "LB" and "GLLB" for orbital eigenvalue correction in
	  conjunction with TDDFPT.

2005-03-14 10:08  tlaino

	* [r3648] dgs.F, library_tests.F, pw_grids.F, real_space_test.F,
	  simulation_cell.F: Bug fix for cell type.. deleting the INTENT,
	  TARGET... making POINTER...

2005-03-13 13:56  tlaino

	* [r3646] green_methods.F, mt_util.F, qs_scf.F: Martyna-Tuckerman
	  2D periodicity working now. new regtest on a surface slab.
	  I modify the qs_scf in order to set the stating density to be
	  zero (just skip all the ATOMIC contribution)
	  if the number of electron is zero. First modifications to make MT
	  working in parallel.

2005-03-12 11:25  tlaino

	* [r3645] kg_gpw_fm_mol_utils.F: Fixing an unitialized array before
	  the relocation..

2005-03-11 21:56  tlaino

	* [r3644] qs_scf.F: bug fix in OT for ortho and non-ortho basis set
	  ... Resetting the two SE regtests because their reference was
	  built with a faked source code..

2005-03-11 08:57  tlaino

	* [r3642] green_methods.F, green_types.F, kg_force.F, mt_util.F:
	  Fixing unsassociated pointer in KG stuff and few modifications
	  for Martyna-Tuckerman 2D.

2005-03-10 22:52  marcella

	* [r3640] bfgs_optimizer.F, environment.F, kg_scf.F, qs_scf.F,
	  termination.F: external control

2005-03-10 21:46  marcella

	* [r3639] cp_control_types.F, cp_control_utils.F,
	  input_constants.F, input_cp2k.F, kg_gpw_fm_mol_methods.F,
	  kg_gpw_fm_mol_types.F, kg_gpw_pw_env_methods.F, kg_scf.F,
	  qs_diis.F, qs_environment.F, qs_ep_methods.F, qs_mo_types.F,
	  qs_scf.F: XAS_TP: energies with halfhole

2005-03-10 17:25  vondele

	* [r3637] semi_empirical_utils.F: further leak fixes

2005-03-10 16:56  vondele

	* [r3636] nddo_methods.F, qs_semi_empirical_hamiltonian.F: fix some
	  memory leaks

2005-03-10 16:45  tlaino

	* [r3635] green_methods.F, green_types.F, input_cp2k.F,
	  kg_gpw_pw_env_methods.F, kg_rspw_methods.F, mt_util.F,
	  pw_env_methods.F, pws.F, qs_ep_methods.F, qs_mo_types.F:
	  Martyna-Tuckerman 3D decoupling periodic images. Moved the green
	  function to be defined as complex...
	  2 New regtests.

2005-03-10 15:08  vondele

	* [r3633] nddo_methods.F, qs_mo_methods.F, qs_ot_scf.F, qs_scf.F:
	  first step in making OT compatible with SE, and restarting of SE

2005-03-09 22:03  marcella

	* [r3631] bfgs_optimizer.F, geo_opt.F, qs_scf.F: external exit for
	  qs_scf and bfgs_optimizer

2005-03-09 18:37  marcella

	* [r3630] qs_diis.F, qs_mo_methods.F, qs_mo_types.F, qs_scf.F: not
	  uniform occupation number

2005-03-09 17:45  vondele

	* [r3629] mc_coordinates.F: just zero, so it is initialised in case
	  of overlap

2005-03-09 17:06  vondele

	* [r3626] semi_empirical_integrals.F: make sure data is initialised
	  in all cases

2005-03-09 13:06  marcella

	* [r3625] input_constants.F, kg_gpw_fm_mol_methods.F,
	  kg_gpw_fm_mol_types.F, kg_gpw_pw_env_methods.F,
	  kg_gpw_pw_env_types.F, kg_scf.F, qs_environment_types.F,
	  qs_ep_methods.F, qs_mo_types.F, qs_scf.F: faster initialization
	  for kg_gpw

2005-03-09 09:38  vondele

	* [r3623] qs_environment.F: keep up-to-date

2005-03-09 00:06  marcella

	* [r3622] cube_utils.F, kg_gpw_pw_env_methods.F, pw_env_methods.F:
	  initialization cube_info for pw_env_mol

2005-03-08 15:56  vondele

	* [r3621] qs_mo_types.F: speed up writing of restart files using
	  blocked message passing

2005-03-07 19:01  mcgrath

	* [r3620] mc_misc.F: making the dat file a little more
	  general...eventually it will disappear, but not yet

2005-03-07 15:46  jgh

	* [r3619] kg_gpw_collocate_den.F, xc_ke_gga_new.F: Fix some OpenMP
	  related bugs (compilation only)

2005-03-07 14:32  tlaino

	* [r3618] green_methods.F, input_constants.F, input_cp2k.F,
	  mt_util.F: more bug fix for martyna-tuckerman poisson solver

2005-03-07 12:58  tlaino

	* [r3617] fist_environment.F, green_methods.F, input_constants.F,
	  input_cp2k.F, kg_environment.F, qmmm_init.F, qs_environment.F,
	  simulation_cell.F: Bug fix in reading &CELL with the new input..
	  added PERIODIC keyword...
	  Preparing environment for Martyna-Tuckerman Poisson solver...

2005-03-07 11:53  tchassai

	* [r3616] qs_p_env_methods.F, qs_rho_atom_methods.F, qs_vxc_atom.F,
	  xc_atom.F, xc_derivative_set_types.F: Towards gapw saop
	  potential.

2005-03-07 09:09  tchassai

	* [r3615] qs_tddfpt_utils.F: Cosmetic changes to the output of
	  TDDFPT

2005-03-06 23:11  tlaino

	* [r3614] OBJECTDEFS, ewald_pw_methods.F, ewald_pw_types.F,
	  fist_environment.F, fist_environment_types.F, green_methods.F,
	  green_types.F, greens_fn.F, greens_fns.F, input_cp2k.F,
	  kg_energy.F, kg_environment.F, kg_environment_types.F,
	  kg_force.F, kg_gpw_pw_env_methods.F, kg_gpw_pw_env_types.F,
	  kg_rspw_methods.F, nddo_methods.F, pme.F, pw_env_methods.F,
	  pws.F, qmmm_init.F, qs_environment.F, qs_environment_types.F,
	  qs_ep_methods.F, qs_kpp1_env_methods.F, qs_ks_methods.F,
	  simulation_cell.F, spme.F: changing name to greens_fn.F
	  greens_fns.F into green_types.F and green_methods.F
	  Poisson section moved to MM section and DFT section...
	  Regtest OK!

2005-03-06 15:46  tlaino

	* [r3610] pw_env_methods.F: (first) bug fix for cell_ref (thanks
	  Matt..)

2005-03-06 14:43  mcgrath

	* [r3609] mc_misc.F: a couple changes for MC regtests

2005-03-06 13:00  tlaino

	* [r3608] ewald_pw_methods.F, ewald_pw_types.F, fist_environment.F,
	  fist_environment_types.F, greens_fn.F, greens_fns.F, kg_energy.F,
	  kg_environment.F, kg_environment_types.F, kg_force.F,
	  kg_gpw_pw_env_methods.F, kg_gpw_pw_env_types.F,
	  kg_rspw_methods.F, nddo_methods.F, pme.F, pw_env_methods.F,
	  pws.F, qmmm_init.F, qs_environment.F, qs_environment_types.F,
	  qs_ep_methods.F, qs_kpp1_env_methods.F, qs_ks_methods.F,
	  simulation_cell.F, spme.F, topology.F: Major change: Removing %
	  green from cell.. cell is a pointer (now contains really only
	  information
	  regarding the cell).. it can be clean further, but the major
	  change has been done. Regtest checked and working...
	  A make distclean could be requested..

2005-03-05 09:37  tlaino

	* [r3607] input_cp2k.F: bug fix for section cell_ref name.

2005-03-05 00:06  tlaino

	* [r3606] cp_control_types.F, cp_control_utils.F,
	  cp_output_handling.F, fist_environment.F, greens_fn.F,
	  greens_fns.F, hartree_local_2centers.F, hartree_local_3centers.F,
	  hartree_local_methods.F, input_constants.F, input_cp2k.F,
	  kg_environment.F, kg_gpw_correction.F, md.F,
	  md_conserved_quantities.F, mt_util.F, pw_spline_utils.F, pws.F,
	  qs_environment.F, qs_kpp1_env_methods.F, qs_ks_atom.F,
	  qs_ks_methods.F, qs_rho0_ggrid.F, qs_tddfpt_eigensolver.F,
	  qs_tddfpt_module.F, qs_vxc_atom.F, simulation_cell.F, topology.F,
	  xc.F, xc_atom.F, xc_derivatives.F, xc_exchange_gga_new.F,
	  xc_ke_gga_new.F, xc_perdew86_new.F, xc_perdew_wang_new.F,
	  xc_perdew_zunger_new.F, xc_rho_set_types.F: Moving all variables
	  switching methods in input_constants.F, to fix few cyrcular
	  dependencies and to organize everything a little bit better..
	  &CELL &END can now be parsed with the new input style. The part
	  of code that will be deleted (once all conversion will be ready)
	  is marked with the labels "!TODEL_START_TL" "!TODEL_END_TL"..
	  Let's try to use the same labels and append instead of TL your
	  initials.. In this way it will be much more easy to find and to
	  remove the unused code..
	  Regtest OK..

2005-03-04 13:33  vondele

	* [r3605] cp_fm_types.F: remove some unused variables

2005-03-03 23:27  marcella

	* [r3604] kg_environment.F, kg_gpw_fm_mol_methods.F,
	  kg_gpw_fm_mol_types.F, kg_gpw_fm_mol_utils.F, kg_scf.F: KG_GPW
	  restart

2005-03-02 15:08  mcgrath

	* [r3602] input_cp2k.F: Cleaned up the MC section.

2005-03-02 15:00  tchassai

	* [r3601] qs_vxc_atom.F, xc.F, xc_atom.F: Refactoring GAPW XC.

2005-03-02 14:45  tlaino

	* [r3600] input_constants.F, input_cp2k.F: Added MC section with
	  the new input style.. Matt, you should fill the missing
	  description fields ;-).

2005-03-02 13:22  jgh

	* [r3599] ai_moments.F: Add differential operator (velocity
	  dipole), not tested

2005-03-02 08:02  tlaino

	* [r3598] input_constants.F, input_cp2k.F, mc_misc.F, topology.F,
	  topology_input.F, topology_psf.F: Deleting the OHH_MC stuff... we
	  don't need it anymore.. (Matt is ok with this ;-) )

2005-03-02 07:01  krack

	* [r3597] atomic_kind_types.F, cp_array__nametype1__utils.template,
	  cp_array_i_utils.F, cp_array_logical_utils.F, cp_array_r_utils.F,
	  cp_array_utils.F, cp_log_handling.F, qs_matrix_pools.F, qs_scf.F:
	  Allow compilation by the latest Intel compiler releases. The
	  parser of the
	  latest release seems to have bugs.

2005-03-01 20:57  marcella

	* [r3596] force_env_types.F, kg_scf.F, xc_derivatives.F,
	  xc_ke_gga_new.F, xc_thomas_fermi_new.F: lpp tf pw86 and pw91 ke
	  functional + lsd: fixed

2005-02-28 20:04  marcella

	* [r3595] force_env_types.F: energy output for kg_gpw

2005-02-28 14:43  tlaino

	* [r3591] xc_ke_gga_new.F: runtime bug fix..

2005-02-25 11:47  marcella

	* [r3584] xc_ke_gga_new.F: some factrors for the KE functionals
	  have changed (bug fix)
	  differences in KG energies

2005-02-24 19:57  tlaino

	* [r3583] cp2k_runs.F, fist_debug.F, fist_force.F,
	  force_env_methods.F: let's start with the new input with FIST...
	  Passing on the error variable to
	  fist_control_force.. few more dummy things.. I'll go on starting
	  from Monday..
	  In an hour will start my long WE ;-)

2005-02-24 17:17  mcgrath

	* [r3582] mc_ensembles.F, mc_misc.F, mc_move_control.F, mc_moves.F,
	  mc_types.F: Preparing for PBE run

2005-02-24 15:17  vondele

	* [r3581] cp2k_runs.F, input_cp2k.F, input_section_types.F,
	  qmmm_init.F, qmmm_topology_util.F: fix problem with section with
	  the same name overwriting html manual. Using '~' in the file
	  names to avoid bug in mozilla with "%" in file names.

2005-02-24 13:35  tlaino

	* [r3578] input_cp2k.F: adding a useful variant..

2005-02-24 10:24  tlaino

	* [r3577] force_env_methods.F, input_constants.F, input_cp2k.F,
	  qmmm_init.F: Print keywords in dft, qmmm and fist... now it is
	  really completed ;-)

2005-02-24 10:23  tlaino

	* [r3576] pw_spline_utils.F: really using the new input.. removing
	  hardcoded paramaters..

2005-02-24 09:05  tlaino

	* [r3575] input_cp2k.F: fixing memory_leaks... clean again.. ;-)

2005-02-23 22:32  marcella

	* [r3574] xc_exchange_gga_new.F, xc_ke_gga_new.F: AAA bug in the
	  expression of the efactors for PW91

2005-02-23 21:25  vondele

	* [r3573] integrator.F, md_run.F: remove int_group, use para_env
	  instead

2005-02-23 20:44  vondele

	* [r3572] integrator.F, message_passing.F: get rid of a basically
	  unused module variable (glob_env)

2005-02-23 15:00  tlaino

	* [r3571] input_constants.F, input_cp2k.F, xc_derivatives.F: Adding
	  semiempirical keywords and moving the create_xc_fun_section into
	  the input_cp2k.F..
	  All sections are now in this file... next step.. PRINT and IO
	  sections... hopefully ready for tonight...

2005-02-23 12:36  tlaino

	* [r3569] dynamical_coeff_types.F, initialize_extended_types.F,
	  input_constants.F, input_cp2k.F, nhc.F, qmmm_init.F: Completed
	  the New Input parsing. GEOOPT, MD, METADYN have been moved into
	  a new section: MOTION at the same level as FORCE_EVAL.

2005-02-23 12:35  tlaino

	* [r3568] kg_gpw_correction.F: Bug fix for not nullified
	  pointers...

2005-02-22 23:47  marcella

	* [r3567] kg_gpw_correction.F: mp_sum

2005-02-22 14:11  tlaino

	* [r3566] cp_output_handling.F, qs_overlap.F: Bug fix..

2005-02-21 22:24  tlaino

	* [r3565] kg_gpw_correction.F: bug fix of unassociated pointers...

2005-02-21 21:51  marcella

	* [r3563] cp_control_utils.F: perdew86 = p86c

2005-02-21 21:11  tlaino

	* [r3562] qmmm_init.F, qmmm_topology_util.F: Tightening condition
	  on qm/mm links.. no more than one qm atom can be linked to the
	  same MM atom..

2005-02-21 19:55  tlaino

	* [r3560] qmmm_ff_fist.F, topology_util.F: Bug fix.. no changes in
	  regtests...

2005-02-21 17:21  marcella

	* [r3558] kg_gpw_pw_env_methods.F: not initialized variable

2005-02-21 16:42  tlaino

	* [r3557] pw_spline_utils.F: bug fix for addfine2coarse (fawzi).

2005-02-21 16:35  marcella

	* [r3556] kg_environment.F, kg_environment_types.F,
	  kg_gpw_fm_mol_methods.F, kg_gpw_fm_mol_types.F,
	  kg_gpw_pw_env_methods.F, kg_scf.F: KG_GPW: shift of the grid and
	  ATOMIC guess

2005-02-21 13:02  tlaino

	* [r3555] ai_moments.F: compilation bug fix

2005-02-21 12:50  tlaino

	* [r3554] input_cp2k.F, qmmm_init.F: enabling repeats for QM_KIND
	  mm_index keyword (sometime in qm/mm we have to specify so many
	  atoms that they don't fit in the 240 character maxlong line
	  (parser).. in this way we can just split the atom indexes on
	  multiple lines... without changing the parser)

2005-02-21 12:07  jgh

	* [r3553] OBJECTDEFS, ai_angmom.F, ai_moments.F, ai_overlap.F,
	  qs_localization.F: analytic integrals for arbitrary moments (r^n)
	  analytic integrals for Berry phase operator exp(-I k.r)
	  analytic integrals for angular momentum
	  integrals are not tested
	  updated comments and corrected typos

2005-02-20 22:14  tlaino

	* [r3551] fist_force.F, force_env_methods.F, input_constants.F,
	  input_cp2k.F, qmmm_electrostatic_methods.F, qmmm_init.F,
	  qmmm_methods.F, qmmm_types.F, topology_psf.F: So many things...
	  (1) Bug fix in QM/MM for PBC (this fix WILL CHANGE the results of
	  H2O-qmmm-gauss-7.inp and C11H24-qmmm-gauss-0.inp). Bug fix for
	  the radius of the atom in the qm/mm link treatment (this fix will
	  not change any test)...
	  (2) Introduced the possibility to freeze only QM or MM atoms in
	  MD and GEO_OPT...
	  (3) Introduced the possibility to have fix_atom in MD or GEO_OPT
	  in Fist and in qm/mm
	  (4) Changed the format of the wite_topology_psf according the
	  real standard of PSF (now these PSFs can be read also through
	  VMD)..
	  (5) Added few more things in the parsing of the input (very few
	  things miss before we can start with the real usage of the new
	  input)...

2005-02-20 20:27  tlaino

	* [r3550] kg_energy.F: Fixing memory leak..

2005-02-18 17:44  tlaino

	* [r3549] kg_energy.F, kg_ppl.F: Bug fixing for undefined pointers
	  and initialization variables...

2005-02-18 17:31  marcella

	* [r3548] kg_environment.F, kg_gpw_fm_mol_methods.F,
	  kg_gpw_fm_mol_types.F, kg_gpw_pw_env_methods.F, kg_scf.F,
	  qs_wf_history_methods.F, qs_wf_history_types.F: preparation for
	  the wf extrapolation with KG_GPW

2005-02-17 16:53  marcella

	* [r3546] cp2k_runs.F, kg_force.F, kg_gpw_collocate_den.F,
	  kg_gpw_correction.F, kg_gpw_fm_mol_types.F,
	  kg_gpw_fm_mol_utils.F, kg_gpw_pw_env_methods.F, kg_scf.F,
	  qs_ks_methods.F: KG_GPW : correction and forces are now working

2005-02-17 09:03  vondele

	* [r3545] qs_tddfpt_utils.F: fix build

2005-02-17 08:23  tchassai

	* [r3544] qs_tddfpt_eigensolver.F, qs_tddfpt_module.F,
	  qs_tddfpt_types.F, qs_tddfpt_utils.F: * Cleaned up
	  tddfpt_environment
	  * Added function to find the contribution of occ to virt
	  transitions in
	  a given excited state (this is automatically printed at the end
	  of
	  a tddfpt run)
	  * Cleaner output

2005-02-17 00:36  tlaino

	* [r3543] qmmm_gaussian_init.F, qmmm_init.F: tiny bug fix.. no
	  changes in regtests...

2005-02-16 14:18  tlaino

	* [r3540] OBJECTDEFS, cp_lbfgs.F,
	  cp_lbfgs_optimizer__nametype1_.instantiation,
	  cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_gopt.F, geo_opt.F, gopt_f_types.F,
	  input_constants.F, input_cp2k.F: restoring the L-BFGS-B. Updated
	  to the 2.4 version. restored regtest too.
	  w.r.t. the old regtest there is a difference around 10^-10. This
	  is probably
	  due to a different use of lapack/blas...
	  Preliminary setup of the delocalized coordinates. Still some more
	  work to do..

2005-02-16 09:10  tchassai

	* [r3539] xc_pot_saop.F: Forgot to remove debugging code.

2005-02-16 09:07  tchassai

	* [r3538] input_keyword_types.F: Workaround for PGI 5.2 popt.

2005-02-16 08:42  tchassai

	* [r3537] cp_control_types.F, cp_control_utils.F,
	  qs_kpp1_env_methods.F, qs_tddfpt_eigensolver.F, xc.F,
	  xc_pot_saop.F, xc_rho_set_types.F: Moved xc_deriv_method_id and
	  xc_rho_smooth_id from dft_control to xc_control

2005-02-15 18:47  marcella

	* [r3535] hartree_local_3centers.F: minor changes

2005-02-15 16:43  gtb

	* [r3533] dynamical_coeff_types.F, initialize_extended_types.F,
	  kg_energy.F, kg_force.F, md_run.F, nhc.F: -MD functionality of
	  KG_POL restored, some bugs removed
	  -KG_POL coeffs parameters read and used from the new input
	  (regtests coming soon)

2005-02-15 16:01  krack

	* [r3532] cp2k.F: allow for additional flags added by mpirun

2005-02-15 13:24  tchassai

	* [r3531] xc_pot_saop.F: normalized

2005-02-15 11:29  tlaino

	* [r3530] cp2k_runs.F: deleting the call to EP...

2005-02-15 11:29  tlaino

	* [r3529] dg_rho0_types.F: cleaning memory leaks in fist for npt.

2005-02-15 10:20  tchassai

	* [r3528] xc_pot_saop.F: Fixed memory leaks.

2005-02-15 10:04  marcella

	* [r3527] OBJECTDEFS, kg_gpw_collocate_den.F, kg_gpw_correction.F,
	  qs_ks_methods.F, qs_oce_methods.F: KG_GPW : kinetic energy
	  correction

2005-02-15 09:03  tchassai

	* [r3526] cp_control_utils.F: Fix using a different xc functional
	  in the TDDFPT Kernel.

2005-02-15 09:03  krack

	* [r3525] particle_types.F, topology_util.F: unused component iatom
	  removed from particle_type

2005-02-15 07:59  krack

	* [r3524] fist_neighbor_list_control.F, fist_neighbor_lists.F:
	  build and update of FIST neighbor lists merged

2005-02-14 16:08  ikuo

	* [r3522] input_cp2k.F: Added some description for the topology
	  section.

2005-02-14 07:54  vondele

	* [r3521] cp_files.F: this is the file that contains open and close
	  _file

2005-02-14 07:52  vondele

	* [r3520] OBJECTDEFS, bfgs_optimizer.F, cp2k_runs.F, cp_fm_types.F,
	  cp_log_handling.F, cp_output_handling.F, cp_parser.F, dump.F,
	  dynamical_coeff_types.F, environment.F, f77_interface.F,
	  farming_methods.F, global_types.F, mc_control.F,
	  mc_coordinates.F, mc_ensembles.F, mc_misc.F, md_energies.F,
	  md_run.F, metadynamics.F, pw_spline_utils.F,
	  qmmm_gaussian_input.F, qmmm_init.F, qs_core_hamiltonian.F,
	  qs_ep_methods.F, qs_kpp1_env_types.F, qs_localization.F,
	  qs_mo_types.F, qs_parser.F, qs_scf_post.F, topology_pdb.F,
	  topology_psf.F: first try to separate open_file and close_file
	  from qs_parser.
	  Still needs improved error handling (which is difficult due to
	  circular dependencies)

2005-02-13 17:58  tlaino

	* [r3518] force_fields.F, topology_util.F: Bug fix reading the
	  improper parameters. NO changes in regtest!

2005-02-12 14:29  tlaino

	* [r3513] machine_aix.F: bug fix for xlf on OS/X.. the last update
	  of the compiler January2005 can build
	  the sopt executable without modification to the source files (the
	  previous bug due to an internal
	  compiler error, has been fixed.. it's never not too much late..)
	  Still few problems (compiler internal errors) with the sdbg
	  version.

2005-02-11 19:50  tlaino

	* [r3509] input_constants.F, input_cp2k.F: Added FIST input
	  sections. Will or Chris, could you please complete the missing
	  keywords declaration? Thanx ;-)

2005-02-11 19:27  marcella

	* [r3508] kg_energy.F, kg_force.F, kg_scf.F, qs_energy_types.F,
	  qs_force.F, qs_force_types.F: KG GPW calculation of forces

2005-02-11 16:40  fawzi

	* [r3507] input_section_types.F: sections_vals_val_get now also
	  accepts paths separated by %

2005-02-11 16:13  gtb

	* [r3505] dynamical_coeff_types.F, extended_system_dynamics.F,
	  initialize_extended_types.F, input_constants.F, input_cp2k.F,
	  integrator.F, md.F, md_conserved_quantities.F, md_run.F, nhc.F:
	  *** empty log message ***

2005-02-11 13:40  vondele

	* [r3503] OBJECTDEFS, cp_control_utils.F, force_fields.F,
	  input_constants.F, input_cp2k.F, input_section_types.F,
	  qmmm_electrostatic_methods.F, qmmm_elpot.F, qmmm_gaussian_init.F,
	  qmmm_init.F, qmmm_methods.F, qmmm_pw_grid.F, qmmm_types.F,
	  qs_ks_qmmm_methods.F, qs_ot_scf.F, topology_util.F: - move named
	  constants into a new file input_constants to avoid dependencies
	  - introduced path to get sections FORCE_EVAL%DFT%QS%OT now works
	  - OT can use the new input now

2005-02-11 12:04  vondele

	* [r3501] input_cp2k.F, input_enumeration_types.F,
	  input_keyword_types.F: check default value for strict enums

2005-02-11 11:46  vondele

	* [r3500] input_cp2k.F: bolt

2005-02-11 00:07  marcella

	* [r3499] kg_energy.F, kg_force.F, kg_kxc.F, qs_all_potential.F,
	  qs_kpp1_env_methods.F, qs_ks_methods.F, xc.F, xc_pot_saop.F,
	  xc_rho_set_types.F: subsys is not an argument of qs_vxc_create.
	  The smoothing
	  through zero_core has been disactivated

2005-02-10 18:37  krack

	* [r3498] fist_neighbor_list_control.F, fist_neighbor_lists.F,
	  fist_nonbond_force.F: NPT should work again (switched back to
	  scaled coordinates)

2005-02-10 16:22  tchassai

	* [r3497] xc_pot_saop.F: Just a cosmetic thing.

2005-02-10 16:19  vondele

	* [r3496] mod.header, sub.header: improved 'SOURCE' behavior

2005-02-10 16:19  tchassai

	* [r3495] cp_control_utils.F, input_cp2k.F: Switched tddfpt to the
	  new input.

2005-02-10 16:03  vondele

	* [r3494] ewald_pw_methods.F, force_fields.F, kg_scf.F,
	  nddo_methods.F, qmmm_electrostatic_methods.F, qmmm_methods.F,
	  qs_kpp1_env_methods.F, qs_tddfpt_module.F, topology_util.F, xc.F:
	  remove useless variables

2005-02-10 15:46  tlaino

	* [r3493] OBJECTDEFS, cntl_input.F, qs_environment.F,
	  setup_input.F: deleting some unused stuff...

2005-02-10 14:26  fawzi

	* [r3491] dynamical_coeff_types.F, input_cp2k.F: kg new input.

2005-02-10 13:40  vondele

	* [r3490] input_cp2k.F, qmmm_init.F: Introduced new keyword
	  NOCENTER (default=.false.). It is useful if you don't want to
	  center the QM system every step of dynamics (check, etc..). Teo.

2005-02-09 21:38  cjmundy

	* [r3489] md_energies.F: Better format for
	  
	  * CPU time [now 2 digits past decimal]
	  * time [now in F20.12 ]

2005-02-09 18:01  cjmundy

	* [r3488] force_fields.F: Checks for unwated bends against
	  specified distance constraints.
	  Will affect regtests for NH3_dist_*

2005-02-09 15:45  vondele

	* [r3487] kg_environment.F: KG NAG proof...

2005-02-09 01:28  ikuo

	* [r3484] topology_psf.F: Fix for PARA_RES with PSF

2005-02-08 12:32  krack

	* [r3479] fist_neighbor_list_control.F, fist_neighbor_lists.F: FIST
	  neighbor list update, i.e. re-using of the allocated lists and
	  nodes;
	  NPT is still wrong

2005-02-08 12:15  tchassai

	* [r3478] xc_pot_saop.F: SAOP correction for the eigenvalues in a
	  TDDFT calculation now working.

2005-02-08 07:37  vondele

	* [r3477] cp_control_types.F: fix PGI problem

2005-02-08 01:31  cjmundy

	* [r3476] constraint.F, nhc.F: 4x6 constraints debugged on liquid
	  ammonia
	  * nve
	  * nvt
	  * npt_i
	  Will commit regtest and examples soon

2005-02-07 15:56  krack

	* [r3475] fist_neighbor_list_control.F: possibly fixes the FIST
	  crash + correct kind specification

2005-02-07 15:50  krack

	* [r3474] fist_neighbor_list_control.F: possibly fixes the FIST
	  crash

2005-02-07 11:01  krack

	* [r3473] fist_force_numer.F, fist_neighbor_list_types.F,
	  fist_neighbor_lists.F: memory usage of FIST neighbor lists
	  reduced again

2005-02-07 10:39  krack

	* [r3472] fist_neighbor_list_control.F, fist_nonbond_force.F:
	  getting rid of scaled_to_real calls; cleaned

2005-02-07 10:06  tlaino

	* [r3471] topology_util.F: Cleaning memory leaks

2005-02-07 05:41  cjmundy

	* [r3470] constraint.F, md.F, topology_input.F: Debugging 4x6.
	  Almost there.

2005-02-05 00:27  ikuo

	* [r3469] topology_util.F: Bug fix for the exclusion list
	  builder...

2005-02-04 18:34  ikuo

	* [r3467] force_fields.F, topology_input.F, topology_types.F,
	  topology_util.F: Speed up building the exclusion list for FIST
	  benchmark.

2005-02-04 09:14  vondele

	* [r3465] cp_control_types.F, cp_control_utils.F, mulliken.F,
	  pw_types.F, qs_ks_methods.F, sub.header: cleaned the mulliken
	  constraint

2005-02-04 01:45  cjmundy

	* [r3464] topology_util.F: Fix for NH3

2005-02-03 20:26  cjmundy

	* [r3461] constraint.F, topology_input.F: Bug fixes for distant
	  constraints.
	  e.g. normal SHAKE. g3x3 are fine.

2005-02-03 17:20  ikuo

	* [r3460] topology_util.F: Change my mind, will update with a
	  better exclusion list builder next time...

2005-02-03 17:08  ikuo

	* [r3458] topology_util.F: Bug fix for building the exclusion
	  list...

2005-02-03 14:59  krack

	* [r3457] fist_neighbor_list_types.F: qs_neighbor_list_types
	  without GAPW addons in order to remove FIST memory
	  bottleneck. Not really nice in the spirit of CP2K, since FIST and
	  QS should
	  share common data types, but a quick and clean fix which does not
	  break
	  QS/GAPW.

2005-02-03 14:55  krack

	* [r3456] OBJECTDEFS, cp2k_runs.F, fist_environment.F,
	  fist_force_numer.F, fist_neighbor_list_control.F,
	  fist_neighbor_lists.F, fist_nonbond_env_types.F,
	  fist_nonbond_force.F, particle_types.F, qs_neighbor_list_types.F:
	  - particle_type cleaned
	  - memory bottleneck in FIST neighbor list build fixed
	  - cosmetics (like unused USE removed)

2005-02-03 01:32  ikuo

	* [r3455] topology_util.F: Reduce amount of time to build exlusion
	  list for most cases

2005-02-02 22:34  ikuo

	* [r3454] topology_util.F: zero nsgf and nelectron in
	  molecule_kind_set to fix fist load balancing error

2005-02-02 21:53  marcella

	* [r3453] kg_gpw_pw_env_methods.F, kg_gpw_pw_env_types.F, kg_scf.F,
	  qs_all_potential.F, qs_ks_methods.F: KG_GPW : minor changes

2005-02-01 22:47  ikuo

	* [r3450] atoms_input.F, force_field_types.F, force_fields.F,
	  topology.F, topology_input.F, topology_pdb.F, topology_types.F,
	  topology_util.F: Ability to have residues as individual
	  molecules.

2005-02-01 17:44  tlaino

	* [r3449] mathlib.F: deleting unused routine... diamat

2005-02-01 16:58  tlaino

	* [r3448] OBJECTDEFS, eigenvalueproblems.F, integrator.F: Ops..
	  reverting to eigenvalueproblems.. need a little bit more
	  investigation...
	  please hold on...

2005-02-01 14:56  tlaino

	* [r3447] OBJECTDEFS: deleting eigenvalueproblems.F ..

2005-02-01 14:36  tlaino

	* [r3446] eigenvalueproblems.F, integrator.F: Deleting
	  eigenvalueproblems.F => moving the diagonalise call in NPT_F to
	  diamat ...
	  No changes in regtest! Hey Chris.. Did you check your failure
	  with PME ? ;-)
	  Teo.

2005-02-01 01:21  cjmundy

	* [r3445] dgs.F: uses ODD grid points for small-grid in PME.
	  Makes comparison to EWALD exact in limit.

2005-02-01 01:07  cjmundy

	* [r3444] splines.F: 2500 spline-points to pass regtest

2005-02-01 01:04  cjmundy

	* [r3443] ewalds.F, fist_debug.F, fist_force.F, fist_force_numer.F,
	  fist_intra_force.F, splines.F: *Parallel debug routine works
	  (this is
	  used to debug the residues. Will has it
	  done. I have seen it. It is wonderful. He
	  is checking all regtests and finding failures
	  with the QM/MM so we will find these before
	  committing.) We are finally in the dawn of
	  the age of enlightenment.
	  
	  *Parallel slow ewald works

2005-01-31 12:25  tchassai

	* [r3442] qs_kpp1_env_methods.F, xc.F: Bugfix for 2nd derivatives
	  in the LSD case.

2005-01-30 11:40  tlaino

	* [r3439] qmmm_init.F, qmmm_types.F: Fixing memory leaks.. clean
	  again..

2005-01-29 20:51  vondele

	* [r3438] pw_pool_types.F, pw_types.F: allow for running small
	  systems on a large number of CPUs, fix the case where some CPUs
	  have no part of the pw grid.

2005-01-29 16:02  vondele

	* [r3437] gopt_f_types.F: hopefully true as well

2005-01-29 14:16  tlaino

	* [r3435] force_env_methods.F, force_fields.F, input_cp2k.F,
	  qmmm_electrostatic_methods.F, qmmm_init.F, qmmm_links_methods.F,
	  qmmm_methods.F, qmmm_types.F: Fully generalized qm/mm link
	  scheme. Additional support for generalized charge shift and
	  dipole adjust.
	  More tests in regtests...

2005-01-28 23:21  mcgrath

	* [r3434] mc_ge_moves.F: forgot to remove a write statement

2005-01-28 23:16  mcgrath

	* [r3433] mc_coordinates.F, mc_ensembles.F, mc_ge_moves.F,
	  mc_misc.F, mc_moves.F, mc_types.F: some more mc testing...things
	  seem fine

2005-01-28 10:25  tchassai

	* [r3432] xc_rho_set_types.F: Fixed memory leak

2005-01-27 20:05  vondele

	* [r3429] pw_env_types.F: useless USe

2005-01-27 19:50  marcella

	* [r3428] hartree_local_3centers.F: GAPW: lsd + mpi problem solved

2005-01-27 19:33  vondele

	* [r3427] qs_environment.F, qs_main.F: remove unused new_h_matrix

2005-01-27 19:25  vondele

	* [r3426] qmmm_init.F: remove useless USE

2005-01-27 08:55  vondele

	* [r3425] fist_force_numer.F: init variables

2005-01-26 20:00  marcella

	* [r3424] ai_coulomb.F, hartree_local_3centers.F: bug in the 3
	  center integrals

2005-01-25 20:05  cjmundy

	* [r3421] splines.F: Returned to 2500 spline points

2005-01-25 18:40  ikuo

	* [r3420] topology_util.F: Bug fix for torsion generate.

2005-01-25 13:50  tchassai

	* [r3419] cp_control_types.F, cp_control_utils.F,
	  qs_kpp1_env_methods.F, qs_tddfpt_eigensolver.F,
	  qs_tddfpt_utils.F, qs_vxc_atom.F, xc.F, xc_atom.F, xc_pot_saop.F:
	  - New way to calculate the singlet excitations using 2 times the
	  lda kernel
	  - New tddfpt keyword: lsd_singlets to change to lsd kernel for
	  singlets

2005-01-24 17:52  cjmundy

	* [r3417] convert_units.F, force_fields.F, mc_coordinates.F, md.F,
	  md_energies.F, pair_potential.F, pair_potential_types.F,
	  splines.F: Added the IPBV model of water.
	  Should be tested with Matt's version
	  although I think it is fine.
	  
	  Added timings in the MD output

2005-01-22 23:43  tlaino

	* [r3415] force_fields.F: Some more printing info... new qm/mm
	  tests to check that every internal potential in the
	  qm/mm bonding region is computed properly..

2005-01-22 18:14  tlaino

	* [r3414] force_fields.F: Bug Fix => Now really deletes the
	  contribution to internal forces of qm atoms...

2005-01-22 17:11  marcella

	* [r3413] atomic_kind_types.F: deallocation soft basis set

2005-01-22 13:34  tlaino

	* [r3410] force_fields.F: Restoring the zeroing of the internal
	  force field for the QM fragment...

2005-01-22 11:03  tlaino

	* [r3408] hartree_local_3centers.F: Fixing not initialized
	  arrays...

2005-01-21 23:44  ikuo

	* [r3407] force_fields.F: Add wildcard matching for torsion (not
	  available for improper yet).
	  This will change the regtest result for ethene in fist.
	  Fix dangling pointers in clean_intra_fist.

2005-01-21 20:47  marcella

	* [r3404] hartree_local_2centers.F, hartree_local_3centers.F,
	  hartree_local_methods.F, paw_proj_set_types.F,
	  qs_core_hamiltonian.F, qs_neighbor_list_types.F,
	  qs_neighbor_lists.F, qs_oce_types.F, qs_rho_atom_methods.F,
	  qs_util.F: some corrections

2005-01-20 22:32  ikuo

	* [r3397] force_field_types.F, force_fields.F,
	  molecule_kind_types.F: update of clean_intra_force

2005-01-20 18:20  ikuo

	* [r3396] force_field_types.F, force_fields.F,
	  molecule_kind_types.F, topology_util.F: Update
	  clean_intra_force_kind to account for constraints

2005-01-19 22:27  tlaino

	* [r3394] input_cp2k.F, qmmm_elpot.F, qmmm_gaussian_init.F,
	  qmmm_init.F, qmmm_types.F: introducing an add_env in qmmm_env..
	  restyling of few subroutines.

2005-01-19 22:16  ikuo

	* [r3393] topology_psf.F: Fix core dump problem when in parallel

2005-01-18 16:04  tlaino

	* [r3391] qmmm_init.F: fixing memory leak

2005-01-18 10:14  tlaino

	* [r3390] qmmm_gaussian_init.F: fixing another little bug... the
	  failing test in regtest should be fine now..

2005-01-18 10:07  tlaino

	* [r3389] qmmm_gaussian_init.F: bug fix. no change in regtest.

2005-01-17 17:11  tlaino

	* [r3387] force_fields.F, qmmm_ff_fist.F, qmmm_init.F,
	  qmmm_topology_util.F, topology_util.F: This is the commit with
	  the real scaling of MM charge involved in qm/mm link. new test in
	  regtest.

2005-01-17 09:32  tlaino

	* [r3383] input_cp2k.F, qmmm_electrostatic_methods.F,
	  qmmm_ff_fist.F, qmmm_init.F, qmmm_methods.F,
	  qmmm_topology_util.F, qmmm_types.F: introduced the possibility to
	  rescale the MM charge on the MM boundary link atom. Default is to
	  rescale the charge by 0.0. I.e. the MM link atom has no effective
	  charge.

2005-01-15 09:11  vondele

	* [r3382] cp_sm_fm_interactions.F: init failure=.false.

2005-01-14 21:48  tlaino

	* [r3381] fist_force.F: another change in write forces...

2005-01-14 17:33  tlaino

	* [r3380] fist_force.F: correct write statement if ewald_type none.

2005-01-14 00:03  ikuo

	* [r3376] fist_force_numer.F, fist_neighbor_lists.F,
	  fist_nonbond_force.F, force_fields.F, kg_core.F, kg_intra.F,
	  molecule_kind_types.F, particle_types.F, qs_neighbor_lists.F,
	  topology_input.F, topology_types.F, topology_util.F:
	  bond,bend,ub,tor,14 match to NAMD
	  nonbond(vdw+ele) match to NAMD/PINY

2005-01-13 21:52  tlaino

	* [r3375] fist_force.F: making clear few print statements.

2005-01-13 21:50  tlaino

	* [r3374] topology_pdb.F: Added feature HETATM in read_pdb.

2005-01-13 15:58  tchassai

	* [r3372] qs_tddfpt_eigensolver.F: Improved formatting

2005-01-13 15:55  tchassai

	* [r3371] qs_tddfpt_eigensolver.F, qs_tddfpt_utils.F: Small
	  improvement for the Davidson diagonlizer

2005-01-12 14:55  tlaino

	* [r3369] qmmm_topology_util.F: Fixing write units

2005-01-12 14:31  tlaino

	* [r3368] qmmm_topology_util.F, topology_util.F: Bugfix .. no
	  changes in regtests.. Added 2 more regtests to tight checks on
	  topology
	  generation.

2005-01-11 16:39  vondele

	* [r3367] md_energies.F: follow-up fixes to remove unused variables

2005-01-11 15:21  tlaino

	* [r3366] atomic_kind_types.F: Added a missing finish_parser..

2005-01-11 14:50  tlaino

	* [r3365] atomic_kind_types.F, qmmm_init.F: Including another
	  possibility while reading external potential (we could use
	  in QM run atmname not matching with the element defining the
	  kind..)
	  changing the link atom name in H_LINK.

2005-01-11 00:50  tlaino

	* [r3363] fist_force.F, force_env_methods.F, force_fields.F,
	  qmmm_elpot.F, qmmm_init.F, qmmm_links_methods.F,
	  qmmm_topology_util.F: IMOMM qm/mm link scheme completed. Debugged
	  derivatives. Bug fix in torsion_list for qm/mm calculations.
	  Cleaning the write output for fist derivatives. 3 more new tests.

2005-01-09 21:04  vondele

	* [r3361] qs_ot.F: bug fix: in case of the rotation keyword
	  (restricted/sic) do no overwrite the electronic gradient, which
	  is still needed for the ionic forces. Changes all N3-X.inp (X>2)
	  regtests.

2005-01-09 21:00  vondele

	* [r3360] qs_force.F, qs_ks_methods.F: added a debugging hook to
	  print the electronic gradient, taking the lagrangian multipliers
	  into account

2005-01-09 20:43  tlaino

	* [r3359] OBJECTDEFS, force_env_methods.F, qmmm_elpot.F,
	  qmmm_init.F, qmmm_links_methods.F, topology_util.F: improving the
	  topology build molecule for qm/mm runs. another little step
	  towards the qm/mm links. added the utility for the IMOMM qm/mm
	  link scheme.

2005-01-09 16:36  tlaino

	* [r3356] force_fields.F: Bug Fix (related to the default change of
	  rcut_nb)!

2005-01-09 16:12  vondele

	* [r3355] topology_util.F: write to the right output unit

2005-01-08 10:42  vondele

	* [r3354] md_energies.F: Changed the format of the MD energies
	  file, in particular the 6th column is
	  back the conserved quantity (as before rev. 1.16 in july). (It
	  the past few
	  months it has been {E-E0}/E0, which is a related number but with
	  a drift that is
	  roughly 1000 times smaller). The 7th column is now the time per
	  MD step in seconds.

2005-01-07 23:30  ikuo

	* [r3353] force_fields.F: Fix factor of 2 for improper torsion to
	  match NAMD for improper torsions.
	  Modify default rcut to be 10A if key work RCUT_NB is not set.
	  Will change answer for examples in regtest.

2005-01-07 23:28  ikuo

	* [r3352] fist_force.F: Add 1-4 energy term to energy. Will change
	  any energy for some regtest in fist.

2005-01-07 07:51  vondele

	* [r3351] qs_ks_methods.F: speed improvements for the special case

2005-01-06 21:48  marcella

	* [r3350] hartree_local_3centers.F, kg_gpw_collocate_den.F,
	  qs_gapw_densities.F: minor changes

2005-01-06 21:03  vondele

	* [r3348] pw_grids.F: some speedup

2005-01-06 17:56  vondele

	* [r3347] external_potential_types.F: kill last two memory leaks in
	  the regtester

2005-01-06 17:53  vondele

	* [r3346] kg_gpw_collocate_den.F: make IMPLICIT NONE, and declare
	  variables

2005-01-06 09:18  marcella

	* [r3345] kg_gpw_pw_env_types.F: KG_GPW: new file name

2005-01-06 09:17  marcella

	* [r3344] OBJECTDEFS, kg_energy.F, kg_environment_methods.F,
	  kg_gpw_collocate_den.F, kg_gpw_pw_env.F, kg_gpw_pw_env_methods.F,
	  kg_scf.F, qs_collocate_density.F, qs_gapw_densities.F,
	  qs_rho_methods.F: KG_GPW: collocate molecular densities on the
	  molecular grids

2005-01-06 05:33  cjmundy

	* [r3343] fist_force_numer.F, fist_intra_force.F: ONEFOUR bugfix

2005-01-05 18:35  ikuo

	* [r3342] fist_intra_force.F: torsion iteration 2...

2005-01-05 17:20  ikuo

	* [r3341] fist_intra_force.F: torsion iteration 1...

2005-01-05 15:06  tchassai

	* [r3340] cp_control_types.F, cp_control_utils.F,
	  qs_tddfpt_eigensolver.F, qs_tddfpt_module.F: Added new control
	  parameter n_restarts

2005-01-05 14:56  tchassai

	* [r3339] qs_gapw_densities.F: Minor changes

2005-01-05 14:14  tchassai

	* [r3338] qs_tddfpt_eigensolver.F: Added nullify.

2005-01-05 14:06  tchassai

	* [r3337] qs_tddfpt_eigensolver.F, qs_tddfpt_utils.F:
	  qs_tddfpt_utils.F: Some cleanup
	  qs_tddfpt_eigensolver.F: Bugfix

2005-01-05 13:44  tchassai

	* [r3336] cp_control_types.F, cp_control_utils.F,
	  qs_tddfpt_eigensolver.F, qs_tddfpt_module.F: Major rehaul of the
	  eigensolver:
	  - Block Davidson now really works :)
	  - New initial guess from the K=0 solution
	  - Both Davidson and Lanczos work with restarts
	  
	  cp_control_types.F & cp_control_utils.F: changed max_iter to
	  max_kv
	  qs_tddfpt_module.F & qs_tddfpt_eigensolver.F: lots of changes

2005-01-04 19:06  ikuo

	* [r3335] nddo_methods.F: Missing variables for OpenMP

2005-01-04 13:07  tchassai

	* [r3334] qs_kpp1_env_methods.F: Refactoring tddft

2005-01-04 13:05  tchassai

	* [r3333] xc.F: Added array initialization.

2005-01-04 10:21  tlaino

	* [r3332] topology.F: Just cosmetics. Defining a my_qmmmm logical
	  variable.

2005-01-03 17:58  tlaino

	* [r3330] qmmm_topology_util.F, topology.F, topology_util.F:
	  Cleaning and improving the topology part generating molecule for
	  qmmm runs. New test in QS/regtest.

2005-01-03 04:03  cjmundy

	* [r3324] dgs.F, ewald_pw_types.F: PME fix. Now gives correct EWALD
	  limit
	  when big grid = small grid (which is the
	  beauty of the method).
	  
	  It also checks for non-orthorhombic boxes.
	  
	  Since Teo has also been seemingly interested in this routine,
	  I decided to make sure it really works again. :-)
	  
	  Happy New Year!

2005-01-01 23:39  cjmundy

	* [r3323] fist_debug.F, pme.F: More cleaning

2005-01-01 18:47  cjmundy

	* [r3322] fist_debug.F, fist_force_numer.F: cleaned up fist debug
	  routines.
	  Now, all is printed in nice format
	  without silly user input. Use
	  keyword "debug" for simulation type.

2004-12-31 07:19  tlaino

	* [r3321] dgs.F: Cleaning memory leaks for pme :: Deleting the
	  attribute ALLOCATABLE, SAVE...

2004-12-30 17:58  tlaino

	* [r3320] qmmm_types.F: cleaning introduced memory leaks..

2004-12-30 17:14  tlaino

	* [r3319] input_cp2k.F, qmmm_init.F, qmmm_topology_util.F,
	  qmmm_types.F: Let's get (it) started with qm/mm links... IMOMM
	  setup... almost ready...

2004-12-29 22:18  ikuo

	* [r3315] parser.F: Fix so we can parse directly the downloadable
	  charmm FF

2004-12-29 22:17  ikuo

	* [r3314] qs_debug.F: Remove duplicate USE statement for DEC
	  compiler

2004-12-29 22:16  ikuo

	* [r3313] force_fields.F: Add some some missing output

2004-12-29 13:56  tlaino

	* [r3312] fist_environment.F, force_fields.F, qmmm_topology_util.F,
	  topology.F, topology_util.F: fixed the qmmm mechanical coupling.

2004-12-29 08:47  tlaino

	* [r3311] OBJECTDEFS, fist_environment.F, fist_environment_types.F,
	  fist_main.F, qmmm_ff_fist.F, qmmm_init.F, qmmm_topology_util.F,
	  qmmm_types.F, topology.F: Introducing qmmm_env_mm_type. Added a
	  qmmm_topology_util module.

2004-12-27 18:11  tlaino

	* [r3310] force_env_methods.F, force_env_types.F,
	  qmmm_electrostatic_methods.F, qmmm_elpot.F, qmmm_gaussian_init.F,
	  qmmm_init.F, qmmm_methods.F, qmmm_pw_grid.F, qmmm_types.F,
	  qs_ks_qmmm_methods.F: just cosmetics.. changing qmmm_env_type =>
	  qmmm_env_qm_type ..

2004-12-27 11:13  tlaino

	* [r3305] dgs.F, qs_debug.F, simulation_cell.F: Now also PME works
	  with Fist... added a regtest in Fist/regtest...
	  tuning the qs_debug routine checking small value of forces

2004-12-26 18:40  vondele

	* [r3304] qs_ot.F, qs_scf_post.F: fixes

2004-12-24 11:13  vondele

	* [r3302] OBJECTDEFS, densities.F, wf_types.F: other unreachable
	  stuff

2004-12-24 11:10  vondele

	* [r3301] OBJECTDEFS, kinetic.F: yet another removeal

2004-12-24 11:04  vondele

	* [r3300] OBJECTDEFS, potential_types.F: can go as well

2004-12-24 06:34  vondele

	* [r3299] OBJECTDEFS, atomic_kinds.F, empirical_parameters.F: can
	  go

2004-12-23 17:41  tlaino

	* [r3298] topology.F: Bug Fix for qmmm when using PSF...

2004-12-22 21:51  marcella

	* [r3297] kg_gpw_pw_env.F, kg_gpw_pw_env_methods.F: KG_GPW : first
	  part local grids

2004-12-22 21:50  marcella

	* [r3296] OBJECTDEFS, kg_environment.F, kg_gpw_fm_mol_methods.F,
	  kg_gpw_fm_mol_types.F, pw_grids.F, qs_environment_types.F:
	  KG_GPW: first part local grids

2004-12-22 09:49  tlaino

	* [r3295] topology_util.F: Fixing memory leaks introduced after the
	  main commit on cell_ref...

2004-12-22 01:19  tlaino

	* [r3294] OBJECTDEFS, band.F, brillouin.F, cp_b_matrix_structure.F,
	  cp_block_matrix.F, cp_control_types.F, cp_e_rosenbrok_function.F,
	  cp_matrix_utils.F, k290.F, kpoint_initialization.F, nrutil.F,
	  potentials.F, topology_gromos.F, topology_util.F: Removing 10094
	  lines of unused code!!! MAKE DISTCLEAN REQUIRED...

2004-12-21 23:07  tlaino

	* [r3293] topology_types.F: bug fix after cell_ref...

2004-12-21 21:58  tlaino

	* [r3292] ai_spherical_gaussian.F, cp_linked_list_int_ptr.F,
	  initialize_particle_types.F, kpoints.F, mol_kind_list_types.F,
	  mol_struct_list_types.F, occupations.F, potential_externals.F,
	  read_ewald.F, spherical_gaussians.F, structure_types.F,
	  tbmd_debug.F, tbmd_force.F, tbmd_initialize.F, tbmd_input.F,
	  tbmd_module.F, tbmd_types.F, trajana_methods.F, wfs.F: removing
	  file not even in OBJECTDEFS... Teo.

2004-12-21 19:05  cjmundy

	* [r3289] atoms_input.F, extended_system_initialize.F,
	  fist_environment.F, fist_environment_types.F, force_env_types.F,
	  kg_environment.F, md.F, md_energies.F, md_run.F,
	  qs_environment.F, simulation_cell.F, topology.F,
	  topology_input.F, topology_types.F, topology_util.F,
	  trajana_methods.F: Some cleaning.
	  Cell_ref now cleaner.
	  Hugoniot relation printed for NPH
	  keyword CONNECTIVITY OFF for large structurless systems (faster)
	  PASSED regtest for QS and QMMM

2004-12-21 16:11  gtb

	* [r3288] pol_force_ao.F: obsolete

2004-12-21 16:07  gtb

	* [r3287] pol_grids.F, pol_initialize_coef_pw.F, pol_overlap.F,
	  pol_overlap_ao.F, pol_overlap_pw.F, pol_projectors_pw.F,
	  pol_projectors_scale.F, pol_setup.F, pol_thk.F, pol_thk_ao.F,
	  pol_thk_pw.F: removing no longer used files

2004-12-21 16:04  gtb

	* [r3286] pol_coefs.F, pol_debug.F, pol_debug_ao.F, pol_debug_pw.F,
	  pol_diis.F, pol_electrostatics.F, pol_electrostatics_ao.F,
	  pol_electrostatics_pw.F, pol_fo_kernel_pw.F, pol_force.F,
	  pol_force_numer.F, pol_force_numer_ao.F, pol_force_numer_pw.F,
	  pol_force_pw.F: not longer used routines

2004-12-21 16:01  gtb

	* [r3285] amoeba.F, energy_input.F, energy_optimize.F,
	  energy_output.F, fit_force_control.F, fit_input.F, fit_module.F,
	  fit_pair_potential.F, fit_parameters_types.F, fit_types.F,
	  fit_utilities.F, function_amoeba.F, linklist_cell_list.F,
	  linklist_cell_types.F, linklist_overlap_list.F: Obsolete routines

2004-12-20 15:33  vondele

	* [r3284] environment.F: remove stray print statement

2004-12-20 14:30  tlaino

	* [r3283] external_potential_types.F: Note: after updating this
	  file, please make a DISTCLEAN...

2004-12-20 14:25  tlaino

	* [r3282] external_potential_types.F, topology_util.F: Fixing
	  Misleading Binary output for Fist or (QM/MM) runs...

2004-12-20 12:41  tchassai

	* [r3281] qs_rho0_ggrid.F: Debugging GAPW+TDDFT

2004-12-20 12:16  tchassai

	* [r3280] qs_kpp1_env_methods.F: Debugging GAPW+TDDFT

2004-12-20 09:48  vondele

	* [r3279] timings.F: improved format for timings in the case of
	  long runs

2004-12-19 23:10  tlaino

	* [r3278] topology_psf.F, topology_util.F: Cleaning memory leaks in
	  FIST when using PSF.. again as white.. ;-)))

2004-12-19 21:23  tlaino

	* [r3276] qmmm_methods.F: debug_this_module set to .FALSE.

2004-12-19 20:36  tlaino

	* [r3273] OBJECTDEFS, cp2k_runs.F, cp_control_utils.F,
	  force_env_methods.F, input_cp2k.F, qmmm_elpot.F, qmmm_ff_fist.F,
	  qmmm_gaussian_input.F, qmmm_init.F, qmmm_methods.F, qmmm_types.F:
	  Bug Fix for qmmm forces.
	  Introduced new logical variable to control the translation of the
	  system
	  within qm/mm run.
	  Several cosmetics on qm/mm.

2004-12-19 20:35  tlaino

	* [r3272] qs_debug.F: New routine to debug analytical forces with
	  numerical forces. It can easily be used
	  with every CP2K environment.

2004-12-19 20:33  tlaino

	* [r3271] molecular_states.F, qs_core_hamiltonian.F, qs_force.F,
	  qs_localization.F, qs_scf_post.F: Bug Fix in using print level
	  HIGH and DEBUG.. Now they work again within QS...

2004-12-19 20:31  tlaino

	* [r3270] fist_environment.F, fist_environment_types.F,
	  fist_main.F, topology.F, topology_input.F, topology_types.F:
	  removing the qmmm_list (we don't need it anymore).. introducing
	  the logical variable
	  qmmm in fist_env..

2004-12-19 20:29  tlaino

	* [r3269] fist_force.F: Bug Fix for ewald in Fist.

2004-12-18 10:38  tchassai

	* [r3266] hartree_local_2centers.F, hartree_local_3centers.F,
	  hartree_local_methods.F: Refactoring GAPW-TDDFPT

2004-12-17 12:32  tchassai

	* [r3265] qs_kpp1_env_methods.F: Refactoring

2004-12-15 23:06  ikuo

	* [r3264] topology_psf.F: Fix for matt's read_topology_mc

2004-12-15 17:22  gtb

	* [r3263] kg_environment_types.F, kg_force.F: fixed some bugs

2004-12-15 10:21  tchassai

	* [r3262] string_utilities.F: Workaround for PGI and g95 compilers.

2004-12-14 21:31  marcella

	* [r3260] kg_diis_methods.F, kg_environment.F,
	  kg_environment_types.F, kg_gpw_fm_mol_methods.F,
	  kg_gpw_fm_mol_types.F, kg_scf.F, qs_neighbor_lists.F: KG_GPW:
	  colmplete scf without kinetic functional correction

2004-12-14 15:01  tchassai

	* [r3259] qs_ks_atom.F: Debugging gapw-tddft

2004-12-14 14:58  tchassai

	* [r3258] qs_rho0_types.F: Added _dp that was left out

2004-12-14 14:54  tchassai

	* [r3257] qs_tddfpt_utils.F: Slightly better Lanczos initial guess
	  and removed memory leak.

2004-12-14 14:51  tchassai

	* [r3256] qs_vxc_atom.F: Refactoring.

2004-12-14 14:49  tchassai

	* [r3255] xc_pot_saop.F: Nothing new.

2004-12-13 17:27  tlaino

	* [r3254] force_env_methods.F, input_cp2k.F, qmmm_methods.F:
	  Adjusting Print options in qm/mm... cosmetics in debug qm/mm

2004-12-13 05:05  cjmundy

	* [r3249] constraint.F, integrator.F: Bygfix for NPT_I with
	  constraints

2004-12-12 23:26  cjmundy

	* [r3248] extended_system_initialize.F, fist_force.F,
	  initialize_extended_types.F, integrator.F,
	  md_conserved_quantities.F, md_energies.F, nhc.F: NPT now works in
	  parallel.
	  Added some output to the screen (Temp of barostat).

2004-12-10 16:39  tchassai

	* [r3247] qs_kpp1_env_methods.F, xc.F: Some refactoring of 2nd
	  derivative.

2004-12-10 11:57  tlaino

	* [r3246] pw_grids.F, pw_spline_utils.F: cleaning memory leaks...

2004-12-09 23:07  marcella

	* [r3245] kg_gpw_fm_mol_methods.F, kg_scf.F, qs_scf.F: KG_GPW: ao
	  density mixing

2004-12-09 21:41  marcella

	* [r3244] atomic_kind_types.F, kg_diis_methods.F, kg_diis_types.F,
	  kg_scf.F: KG_GPW : solved problems with the initialization

2004-12-08 21:01  marcella

	* [r3243] OBJECTDEFS, kg_diis_methods.F, kg_diis_types.F,
	  kg_environment.F, kg_gpw_fm_mol_methods.F, kg_gpw_fm_mol_types.F,
	  kg_gpw_fm_mol_utils.F, kg_scf.F, kg_scf_types.F: KG_GPW : diis &
	  co molecule by molecule

2004-12-08 07:45  tchassai

	* [r3242] qs_ks_atom.F: Removed unused variable ecoul_1c.

2004-12-07 16:05  tlaino

	* [r3241] particle_types.F: Bug fix for write_particle_coordinates
	  when using Fist...

2004-12-07 15:45  tlaino

	* [r3240] particle_types.F: Bug fix for write_particle_coordinates
	  when using Fist...

2004-12-07 10:49  fawzi

	* [r3239] dft_structure_control.F: removing unused module

2004-12-07 09:53  tlaino

	* [r3238] input_cp2k.F, qmmm_init.F: Improving the qm/mm input...

2004-12-07 00:29  tlaino

	* [r3234] qmmm_elpot.F, qmmm_methods.F, qmmm_types.F: Removing
	  memory leaks...

2004-12-06 18:31  tlaino

	* [r3233] force_env_methods.F, qmmm_electrostatic_methods.F,
	  qmmm_methods.F: Introducing PBC in qm/mm :: results of regtests
	  Ar-qmmm.inp, H2O-qmmm.inp, H2O-qmmm-gauss.inp
	  may change...

2004-12-06 16:20  fawzi

	* [r3232] pw_grids.F, pw_spline_utils.F: removing debugging print &
	  cube generation.

2004-12-06 16:02  tlaino

	* [r3231] qmmm_methods.F: Bug fix : zeroing grids...

2004-12-06 13:59  tlaino

	* [r3228] force_fields.F, topology_util.F: FIST:: Bug Fix when
	  using several molecules! Missing molecule_kind
	  FIST:: Bug Fix in one-four interactions! Using %nonbond instead
	  of %nonbond_14

2004-12-06 10:21  jgh

	* [r3227] cp_control_utils.F, nddo_methods.F: save intermediate
	  work for SE code

2004-12-05 22:34  tlaino

	* [r3226] force_fields.F, md_conserved_quantities.F: Bug Fix in
	  reading PSF.
	  Zeroing several variables in md_ener..

2004-12-05 16:50  fawzi

	* [r3225] cp_output_handling.F, environment.F, input_cp2k.F,
	  input_parsing.F, pw_grids.F, pw_spline_utils.F,
	  qmmm_electrostatic_methods.F, qmmm_methods.F: * changed ne print
	  keys
	  * connected iteration info to old print level
	  * fixed spline3 transfer without pbc (parallel case not working)
	  * more tests for qmmm_gauss method (energy consistency)

2004-12-05 16:47  fawzi

	* [r3224] realspace_grid_types.F: cosmetics

2004-12-05 16:46  fawzi

	* [r3223] OBJECTDEFS, cp_lbfgs.F,
	  cp_lbfgs_optimizer__nametype1_.instantiation,
	  cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_e_rosen.F, cp_lbfgs_optimizer_gopt.F,
	  cp_lbfgs_optimizer_tests.F, geo_opt.F: removed lbfgs optimizer

2004-12-05 16:43  fawzi

	* [r3222] timings.F: more informative debug output

2004-12-04 23:34  cjmundy

	* [r3221] extended_system_initialize.F,
	  initialize_extended_types.F, integrator.F, md.F,
	  md_conserved_quantities.F, md_energies.F, nhc.F,
	  velocity_verlet_control.F: Found NPT bug and towards
	  damping for NPH.

2004-12-03 12:38  tchassai

	* [r3220] qs_rho0_types.F: Changed allocation calls to catch istat
	  and added initializations.

2004-12-03 09:47  tchassai

	* [r3219] qs_p_env_methods.F, qs_rho_atom_methods.F: * Changed
	  options to tddfpt
	  * Rearranged allocation calls so that istat really catches
	  allocation
	  errors.

2004-12-03 09:40  tchassai

	* [r3218] xc_atom.F: Changed reallocates to allocates.

2004-12-02 22:31  ikuo

	* [r3217] force_fields.F: Bug fix for clean_intra_force_kind

2004-12-02 19:18  ikuo

	* [r3215] atomic_kind_types.F, force_field_types.F, force_fields.F,
	  molecule_kind_types.F, topology.F, topology_input.F,
	  topology_psf.F, topology_types.F: PSF read update

2004-12-02 15:12  tchassai

	* [r3214] kg_gpw_fm_mol_utils.F: Bugfix for SUN: removed
	  sourcefileref

2004-12-02 14:48  marcella

	* [r3213] kg_gpw_fm_mol_methods.F, kg_gpw_fm_mol_types.F,
	  kg_gpw_fm_mol_utils.F, kg_scf.F: KG_GPW : first part eigensolver

2004-12-01 23:02  cjmundy

	* [r3211] convert_units.F, extended_system_initialize.F,
	  initialize_extended_types.F, integrator.F, md.F,
	  md_conserved_quantities.F, md_energies.F, nhc.F: Debugged
	  NPH_UNIAXIAL compression from
	  a shock-wave ensemble. Seems to work
	  well. Now, lets shock some biological
	  matter!!!! LJ example will be checked
	  in.

2004-12-01 13:47  vondele

	* [r3210] cp_parser.F: bug fix : EOF implies iostat<0 (-4001 on
	  pathscale)

2004-11-30 16:40  vondele

	* [r3209] fist_md.F: removed

2004-11-30 15:29  marcella

	* [r3208] kg_gpw_fm_mol_utils.F: one more file

2004-11-30 14:56  marcella

	* [r3207] OBJECTDEFS, kg_gpw_fm_mol_methods.F, kg_scf.F: KG_GPW:
	  first density matrix : random guess

2004-11-30 10:05  vondele

	* [r3206] kinds.F, pws.F, qs_collocate_density.F, xc.F: further
	  updates for the single precision version of cp2k. Introduced a mp
	  type that stands for 'maximum precision', it used in a few places
	  where we do a sum over all grid points (hartree, xc, total rho)
	  and is useful to gain 1000 times more accurate total energies in
	  single precision.

2004-11-30 00:37  cjmundy

	* [r3204] integrator.F: bug fix

2004-11-29 22:56  cjmundy

	* [r3203] extended_system_initialize.F, force_env_methods.F,
	  initialize_extended_types.F, integrator.F, mc_coordinates.F,
	  mc_ensembles.F, mc_ge_moves.F, mc_misc.F, mc_move_control.F,
	  mc_moves.F, md.F, md_conserved_quantities.F, md_energies.F,
	  md_run.F, mm_collocate_potential.F, particle_types.F,
	  qmmm_methods.F, qs_p_env_methods.F, velocity_verlet_control.F:
	  Big time compile problems on DEC. Multiple declarations
	  of DP was the culprit.
	  
	  Also, added a new ensemble to study systems
	  under a shock compression. Reference is in
	  integrator.F. Its a beautiful application
	  of extended Lagrangians.

2004-11-29 06:34  vondele

	* [r3202] lib/ctrig.F, lib/fast.F, lib/fftpre.F, lib/fftrot.F,
	  lib/fftstp.F, lib/grid_fast.F, lib/mltfftsg.F,
	  lib/mltfftsg_tools.F, mathconstants.F, qs_util.F: further fixes
	  for generic precision / sgl code

2004-11-28 21:14  tlaino

	* [r3201] topology_util.F: bug fix for write_elp_potential when
	  using FIST with PRINT LEVEL DEBUG...

2004-11-28 16:14  vondele

	* [r3200] cp_log_handling.F, cube_utils.F, erf_fn.F,
	  gaussian_gridlevels.F, greens_fn.F, input_cp2k.F, k290.F,
	  kg_ppl.F, kinds.F, library_tests.F, mc_control.F,
	  mc_coordinates.F, mc_ensembles.F, mc_ge_moves.F, mc_misc.F,
	  mc_move_control.F, mc_moves.F, mc_types.F, metadynamics.F,
	  mt_util.F, nhc.F, qmmm_methods.F, qs_collocate_density.F,
	  qs_integrate_potential.F, qs_localization_methods.F,
	  qs_tddfpt_utils.F, topology_psf.F, xc_rho_set_types.F: towards
	  generic floating point precision

2004-11-27 21:32  vondele

	* [r3199] cp2k_runs.F, farming_methods.F, farming_types.F: farming
	  enhancements (useful if queuing systems aren't flexible):
	  MAX_STEP (maximum number of jobs / mpi task executed)
	  RESTART (continue where a previous farm left of)
	  CYCLE (cycle through the jobs without end)

2004-11-27 00:23  marcella

	* [r3198] atomic_kind_types.F, kg_environment.F,
	  kg_gpw_fm_mol_types.F, kg_scf.F: kg_gpw : preparation of the
	  calculation of the density matrix

2004-11-26 20:21  vondele

	* [r3197] realspace_grid_types.F: a bit of a cleanup of
	  rs_pw_transfer, and a small speedup if run on many CPUs

2004-11-26 10:15  vondele

	* [r3196] xc.F: just one instance of dp needed

2004-11-26 09:58  vondele

	* [r3195] ai_spherical_gaussian.F, amoeba.F, ao_types.F,
	  atom_module.F, atom_types.F, atom_util.F, atoms_input.F, band.F,
	  bessel_lib.F, brillouin.F, cg_test.F, coefficient_lists.F,
	  coefficients.F, constraint.F, convert_units.F, cp2k_runs.F,
	  cp2k_units.F, cp_blacs_calls.F, cp_fm_basic_linalg.F,
	  cp_fm_struct.F, cp_lbfgs.F, densities.F, density_types.F,
	  dft_structure_control.F, dg_rho0_types.F, dg_types.F, dgs.F,
	  dump.F, eigenvalueproblems.F, empirical_parameters.F,
	  energy_input.F, energy_optimize.F, erf_fn.F,
	  ewald_environment_types.F, ewald_pw_types.F, ewalds.F,
	  extended_system_dynamics.F, extended_system_initialize.F,
	  extended_system_types.F, fermi.F, fft_tools.F, fftessl_lib.F,
	  fftsg_lib.F, fftsgi_lib.F, fftw_lib.F, fist_debug.F,
	  fist_environment_types.F, fist_force.F, fist_force_numer.F,
	  fist_intra_force.F, fist_neighbor_list_control.F,
	  fist_nonbond_env_types.F, fist_nonbond_force.F, fit_input.F,
	  fit_module.F, fit_pair_potential.F, fit_parameters_types.F,
	  fit_types.F, fit_utilities.F, force_env_methods.F,
	  force_env_types.F, force_field_types.F, force_fields.F,
	  function_amoeba.F, greens_fn.F, greens_fns.F, hartree.F,
	  initialize_extended_types.F, initialize_particle_types.F,
	  input_types.F, integrator.F, k290.F, kg_density.F, kg_energy.F,
	  kg_energy_utils.F, kg_force.F, kg_force_types.F, kg_kxc.F,
	  kg_ppl.F, kg_rho_types.F, kg_rspw_types.F, kinds.F, kinetic.F,
	  kpoint_initialization.F, kpoints.F, lapack.F, library_tests.F,
	  linear_systems.F, linklist_cell_list.F, linklist_overlap_list.F,
	  machine_absoft.F, machine_aix.F, machine_dec.F, machine_g95.F,
	  machine_intel.F, machine_irix.F, machine_nag.F, machine_pgi.F,
	  machine_sun.F, machine_t3e.F, mathconstants.F, mc_coordinates.F,
	  mc_ensembles.F, mc_ge_moves.F, mc_misc.F, mc_move_control.F,
	  mc_moves.F, md.F, md_conserved_quantities.F,
	  md_environment_types.F, message_passing.F,
	  mm_collocate_potential.F, mol_force.F, mt_util.F, nhc.F,
	  nrutil.F, occupations.F, pair_potential.F,
	  pair_potential_types.F, parser.F, particle_types.F,
	  periodic_table.F, pme.F, pol_coefs.F, pol_debug.F,
	  pol_debug_ao.F, pol_debug_pw.F, pol_diis.F, pol_electrostatics.F,
	  pol_electrostatics_ao.F, pol_electrostatics_pw.F,
	  pol_fo_kernel_pw.F, pol_force.F, pol_force_ao.F,
	  pol_force_numer.F, pol_force_numer_ao.F, pol_force_numer_pw.F,
	  pol_force_pw.F, pol_grids.F, pol_initialize_coef_pw.F,
	  pol_overlap.F, pol_overlap_ao.F, pol_overlap_pw.F,
	  pol_projectors_pw.F, pol_projectors_scale.F, pol_setup.F,
	  pol_thk.F, pol_thk_ao.F, pol_thk_pw.F, potentials.F,
	  pw_grid_types.F, pw_grids.F, pw_types.F, pws.F,
	  qmmm_electrostatic_methods.F, qmmm_elpot.F, qmmm_ff_fist.F,
	  qmmm_gaussian_init.F, qmmm_gaussian_input.F,
	  qmmm_gaussian_types.F, qmmm_init.F, qmmm_methods.F,
	  qmmm_pw_grid.F, qmmm_types.F, qs_p_env_methods.F,
	  qs_tddfpt_module.F, qs_tddfpt_types.F, radial_grids.F,
	  radial_operators.F, radial_poisson.F, radial_solver.F,
	  radial_util.F, read_ewald.F, real_space_test.F,
	  realspace_grid_types.F, setup_input.F, slater_koster.F,
	  slater_koster_matr.F, slater_koster_test.F, slater_koster_util.F,
	  spherical_gaussians.F, spherical_harmonics.F, splines.F, spme.F,
	  sto_ng.F, structure_factor_types.F, structure_factors.F,
	  tbmd_debug.F, tbmd_force.F, tbmd_initialize.F, tbmd_input.F,
	  tbmd_module.F, tbmd_types.F, timings.F, topology.F,
	  topology_gromos.F, topology_pdb.F, topology_psf.F,
	  topology_types.F, topology_util.F, transformations.F, util.F,
	  virial_methods.F, virial_types.F, wf_types.F, wfs.F, xc.F,
	  xc_cs1_new.F, xc_exchange_gga_new.F, xc_functionals_utilities.F,
	  xc_ke_gga_new.F, xc_pade.F, xc_perdew86_new.F,
	  xc_perdew_wang_new.F, xc_perdew_zunger_new.F, xc_tfw_new.F,
	  xc_thomas_fermi_new.F, xc_vwn_new.F, xc_xalpha_new.F: More
	  consistent use of dp instead of dbl

2004-11-26 07:57  marcella

	* [r3194] kg_scf.F: fix

2004-11-25 22:39  marcella

	* [r3193] kg_energy.F, kg_environment.F, kg_gpw_fm_mol_methods.F,
	  kg_gpw_fm_mol_types.F, kg_scf.F: KG_GPW: overlap
	  orthogonalization

2004-11-25 16:21  vondele

	* [r3192] cp_lbfgs.F, ewald_pw_types.F, fist_environment.F,
	  input_cp2k.F, md_energies.F, metadynamics.F, qs_util.F,
	  xc_cs1_new.F, xc_pade.F, xc_pbe.F, xc_perdew86_new.F: avoid
	  variables called dp

2004-11-25 13:44  vondele

	* [r3191] kinds.F: removed unused stuff

2004-11-25 12:10  vondele

	* [r3190] qs_p_env_methods.F: fix build

2004-11-25 11:01  tchassai

	* [r3189] qs_tddfpt_utils.F: * Replaced pbl with dp.
	  * Refined reorthogonalization.

2004-11-25 10:55  tchassai

	* [r3188] qs_vxc_atom.F: Removed an unnecessary variable and added
	  initializations.

2004-11-25 10:54  tchassai

	* [r3187] qs_p_env_methods.F: Some cleanup.

2004-11-24 15:54  marcella

	* [r3186] kg_gpw_fm_mol_methods.F, kg_gpw_fm_mol_types.F,
	  qs_mo_types.F, qs_scf.F: generalized set_mo_occupation

2004-11-23 19:02  marcella

	* [r3184] kg_energy.F, kg_environment.F, kg_environment_methods.F,
	  kg_scf.F, kg_scf_types.F: KG_GPW create kg_scf_env

2004-11-23 10:56  vondele

	* [r3182] qs_core_hamiltonian.F: further OMP corrections

2004-11-23 10:33  vondele

	* [r3181] message_passing.F: add isendrecv_rv

2004-11-23 09:29  tchassai

	* [r3180] cp_control_types.F, cp_control_utils.F,
	  qs_tddfpt_eigensolver.F, qs_tddfpt_module.F, qs_tddfpt_types.F,
	  qs_tddfpt_utils.F: * Tolerance parameter added.
	  * Most instances of glob_env removed.

2004-11-22 20:46  vondele

	* [r3178] machine_intel.F: test

2004-11-22 20:35  marcella

	* [r3177] machine_intel.F: with INTEGER*8 I have problems in
	  compiling with ifc. Changed into INTEGER

2004-11-22 20:32  marcella

	* [r3176] kg_environment.F, kg_gpw_fm_mol_methods.F,
	  molecule_kind_types.F, qs_environment.F: KG_GPW number of
	  orbitals per molecule

2004-11-22 19:54  cjmundy

	* [r3175] constraint.F, integrator.F, qs_tddfpt_module.F:
	  dft%control needs to be in argument list
	  for read_tddfpt_control
	  
	  Constraints functionality in:
	  (distance, 3x3, 4x6, used with
	  SHAKE, RATTLE (NVE, NVT)
	  SHAKE_ROLL, RATTLE_ROLL (NPT_I, NPT_F))
	  
	  Will commit examples

2004-11-22 17:16  tchassai

	* [r3174] input_cp2k.F: Update to incorporate new TDDFT parameter.

2004-11-22 17:15  tchassai

	* [r3173] cp_control_types.F, cp_control_utils.F: A new parameter
	  for TDDFT has been added.

2004-11-22 14:36  vondele

	* [r3169] machine_intel.F: small modifications, hopefully less
	  binary data in the output, more accurate timings, and fewer
	  timing wraps.

2004-11-22 11:42  marcella

	* [r3168] kg_gpw_fm_mol_methods.F, kg_gpw_fm_mol_types.F: KG_GPW
	  forgot to add these

2004-11-22 11:19  marcella

	* [r3167] OBJECTDEFS, kg_environment.F, kg_environment_types.F,
	  molecule_kind_types.F, qs_core_hamiltonian.F, qs_oce_methods.F,
	  qs_oce_types.F: KG_GPW initialization of molecular blocks

2004-11-21 13:53  vondele

	* [r3166] input_cp2k.F: fix typos in OT section

2004-11-21 13:50  vondele

	* [r3165] input_cp2k.F: added the OT section to the new input style

2004-11-20 16:49  vondele

	* [r3164] string_utilities.F: help pgf

2004-11-20 15:33  vondele

	* [r3163] input_cp2k.F: added a few keyword descriptors

2004-11-20 15:16  vondele

	* [r3162] input_cp2k.F, input_keyword_types.F, string_utilities.F:
	  simplify creating an array of equal length strings using a new
	  function s2a.
	  applied to cp2k input creation. Some small reformatting of the
	  html manual.

2004-11-19 16:26  vondele

	* [r3161] qs_scf.F: and first bug fix..

2004-11-19 16:24  vondele

	* [r3160] cp_block_matrix.F, cp_sm_pool_types.F, cp_sm_struct.F,
	  mulliken.F, pol_overlap.F, pol_overlap_ao.F, pol_overlap_pw.F,
	  qs_collocate_density.F, qs_core_hamiltonian.F,
	  qs_environment_methods.F, qs_environment_types.F, qs_force.F,
	  qs_force_types.F, qs_integrate_potential.F, qs_matrix_pools.F,
	  qs_neighbor_lists.F, qs_oce_types.F, qs_overlap.F, qs_scf.F,
	  sparse_matrix_types.F: introduce a sparsity_id in the sparse
	  matrix types. We assume that the sparse
	  matrix id is determined by the neighbor_list construction (Only
	  QS part done).
	  Now one can easily assert that the sparsity of two matrices has a
	  chance to
	  be the same (see qs_scf).

2004-11-19 13:26  krack

	* [r3159] qs_core_hamiltonian.F: missing OMP declaration added

2004-11-19 12:50  tchassai

	* [r3158] xc_pot_saop.F: Still needs debugging :(

2004-11-19 11:46  vondele

	* [r3157] fist_md.F, force_env_methods.F, qs_energy.F, qs_force.F:
	  cleaning, remove unused neighbor_lists_from_scratch

2004-11-19 10:16  vondele

	* [r3156] cp_matrix_utils.F, sparse_matrix_types.F: some cleaning
	  of sparse_matrix_types, remove unused functions

2004-11-19 07:56  krack

	* [r3155] fist_neighbor_lists.F: numerical check substituted by a
	  logical construct

2004-11-18 15:09  krack

	* [r3154] fist_neighbor_lists.F, simulation_cell.F: fist neighbor
	  lists should work for triclinic boxes

2004-11-18 14:15  tchassai

	* [r3153] qs_collocate_density.F: Fix memory leak.

2004-11-18 12:45  fawzi

	* [r3152] f77_int_low.F, f77_interface.F: adding get_natom.

2004-11-18 11:13  fawzi

	* [r3150] input_cp2k.F, input_enumeration_types.F,
	  input_keyword_types.F: enumeration keywords now can have a
	  description.

2004-11-18 11:00  tchassai

	* [r3149] xc_pot_saop.F: Further work on SAOP

2004-11-18 09:33  vondele

	* [r3148] termination.F: error situation fix. Not very satisfactory
	  I'd say...

2004-11-18 08:57  vondele

	* [r3147] cp2k.F: now really fool proof ?

2004-11-18 02:13  fawzi

	* [r3146] qmmm_init.F: fixing CPPostcondition

2004-11-17 22:56  cjmundy

	* [r3145] integrator.F, qmmm_init.F, velocity_verlet_control.F:
	  Working NPT_F.
	  
	  Again, with no
	  contraints.
	  
	  Some compile time
	  issues with qmmm_init.F
	  Had to comment a line.

2004-11-17 17:33  vondele

	* [r3144] cp2k.F: enhanced (?) command line parsing

2004-11-17 15:16  tchassai

	* [r3143] OBJECTDEFS, qs_tddfpt_module.F, xc_pot_saop.F: Additions
	  for SAOP in TDDFPT.

2004-11-17 12:37  vondele

	* [r3142] cp2k_runs.F: give 999 as a default unit, to avoid
	  problems in case the unit is used incorrectly (e.g. errors)

2004-11-17 11:42  vondele

	* [r3141] cp2k_runs.F, environment.F: introduce version information
	  in the manual

2004-11-17 11:00  vondele

	* [r3140] cp2k.F: mention that index.html is nice to start

2004-11-17 10:55  vondele

	* [r3139] input_keyword_types.F, input_val_types.F: html manual
	  formatting tweaks

2004-11-17 10:06  vondele

	* [r3138] input_cp2k.F: make sic section up-to-date

2004-11-17 09:57  tchassai

	* [r3137] input_cp2k.F: Added SIC option to new parser

2004-11-17 09:47  tlaino

	* [r3135] OBJECTDEFS, atoms_input.F, fist_environment.F,
	  force_env_methods.F, force_fields.F, input_cp2k.F,
	  qmmm_electrostatic_methods.F, qmmm_elpot.F, qmmm_ff_fist.F,
	  qmmm_gaussian_init.F, qmmm_init.F, qmmm_input.F, qmmm_methods.F,
	  qmmm_pw_grid.F, qmmm_types.F, qs_ks_qmmm_methods.F, topology.F,
	  topology_util.F: Cleaning and going towards a full working qm/mm
	  functionality...
	  Nullifying internal forcefields for qm atoms and so on...
	  Energy is conserved during a dynamic with GRID option.

2004-11-17 05:25  cjmundy

	* [r3134] fist_debug.F, fist_force_numer.F, fist_neighbor_lists.F,
	  simulation_cell.F: Bugfix for non-ortho cell in linklists.
	  Must use cell lengths for non-ortho boxes

2004-11-16 18:06  fawzi

	* [r3133] f77_int_low.F, f77_interface.F, message_passing.F,
	  timings.F: f77 interface update.

2004-11-15 22:52  cjmundy

	* [r3132] fist_force_numer.F: Bug fixes for non-ortho cells

2004-11-15 20:22  cjmundy

	* [r3130] fist_debug.F, fist_force_numer.F: uses only one subcell
	  grid.

2004-11-15 15:23  tchassai

	* [r3129] xc_rho_set_types.F: Reverting to 1.30 because the
	  orbitals are not needed here.

2004-11-15 09:23  tchassai

	* [r3123] qs_tddfpt_module.F, xc_rho_set_types.F: Towards SAOP in
	  TDDFT

2004-11-13 14:59  vondele

	* [r3122] cp2k.F: remove distinction between caps and non-caps on
	  input, small reformatting

2004-11-12 22:36  fawzi

	* [r3121] cp_control_types.F, cp_control_utils.F,
	  cp_output_handling.F, cp_parser.F, input_cp2k.F, input_parsing.F,
	  input_section_types.F, kg_environment.F, qs_environment.F,
	  xc_derivatives.F: * globenv passed as pointer more often ;)
	  * new input parsing now used in dft_control if there is the
	  global section in the inpu
	  * added first version of the new xc interface using the new input

2004-11-12 13:57  tchassai

	* [r3120] cp2k.F: Corrected typo.

2004-11-12 10:59  fawzi

	* [r3119] cp2k.F, cp2k_runs.F: moving hmd leak tests to cp2k.F (and
	  removing wrongly declared i)

2004-11-12 10:44  fawzi

	* [r3118] cp2k_runs.F, pw_grids.F: * bugfix when using
	  PW_MODE_LOCAL in pw_grid_setup
	  * leak write on all processes (not only ionode)

2004-11-12 10:24  vondele

	* [r3117] message_passing.F: hack needed for parallel runs with ifc
	  7.1 (looks like ifc 7.1 bug)

2004-11-12 09:01  vondele

	* [r3115] cp_fm_diag.F, cp_sm_fm_interactions.F, qs_environment.F,
	  qs_ks_methods.F, qs_mo_methods.F, qs_mo_types.F, qs_scf_post.F:
	  fixes needed to run H (LSD, only serial tested)

2004-11-11 19:36  vondele

	* [r3112] message_passing.F: stupid bug (there is no ierr)

2004-11-11 19:11  vondele

	* [r3111] cp2k_runs.F: remember ionode after destruction, only
	  needed for __HMD

2004-11-11 17:10  tlaino

	* [r3108] extended_system_initialize.F: IN/OUT Bug For NPT_I...
	  ;-))))))))

2004-11-11 14:55  tlaino

	* [r3107] force_field_types.F: bug fix... Now is really ok..
	  checked with nag on os/x.

2004-11-11 14:44  tlaino

	* [r3106] force_field_types.F: xlf wrong.. ok.. now it compiles...

2004-11-11 14:42  tlaino

	* [r3105] force_field_types.F, force_fields.F,
	  molecule_kind_types.F: Last cleanings of memory leaks! Fist is as
	  pure as white! ;-)

2004-11-11 13:12  tlaino

	* [r3104] force_field_types.F, greens_fns.F, molecule_kind_types.F:
	  Other bug fix... towards an overall clean fist... ;-)

2004-11-11 09:51  vondele

	* [r3103] integrator.F, virial_types.F: bug fix: get the virial
	  from force_env before using it

2004-11-10 21:57  tlaino

	* [r3102] force_field_types.F: Bug Fix...

2004-11-10 21:18  tlaino

	* [r3100] molecule_kind_types.F: Bug Fix... Thanx Joost...

2004-11-10 21:10  cjmundy

	* [r3098] OBJECTDEFS, fist_force.F, force_env_methods.F,
	  input_cp2k.F, integrator.F, md_conserved_quantities.F,
	  md_energies.F, md_run.F, nhc.F, velocity_verlet_control.F,
	  virial_methods.F: NPT_I functionality. See tests argon_npt.inp
	  No constraints yet.
	  virial_methods.F is a new stand
	  alone to compute pv_tot. Seemed
	  more logical especially with the
	  mind set of MC code

2004-11-10 20:27  tlaino

	* [r3096] dg_rho0_types.F, dg_types.F, ewald_environment_types.F,
	  ewald_pw_types.F, fist_environment.F, fist_environment_types.F,
	  fist_force.F, fist_nonbond_env_types.F, force_field_types.F,
	  force_fields.F, molecule_kind_types.F, splines.F: Removing memory
	  leaks... please see e-mail in cp2k mailing list for comments...

2004-11-10 19:33  fawzi

	* [r3095] cp2k.F, cp2k_runs.F, cp_lbfgs_optimizer_e_rosen.F,
	  cp_lbfgs_optimizer_gopt.F, cp_log_handling.F, environment.F,
	  f77_int_low.F, f77_interface.F, input_cp2k.F,
	  input_section_types.F, input_val_types.F, message_passing.F,
	  timings.F: * cp2k commandline flags (try --help)
	  * updated f77_interface (some bugfixes like /= => == ;)
	  * storable timer_env and mp_perf_env to have the correct default
	  stack with multiple force_env with f77_interface
	  * minor input fixes

2004-11-10 18:40  ikuo

	* [r3094] force_field_types.F: Corresponding set of deallocate
	  routines for intramolecular forces

2004-11-10 15:10  tchassai

	* [r3093] cp_control_types.F, cp_control_utils.F,
	  hartree_local_3centers.F, qs_kpp1_env_methods.F, qs_ks_atom.F,
	  qs_tddfpt_eigensolver.F, qs_tddfpt_module.F, xc.F: Allow for SIC
	  in OEI and use of parameters for the control types.

2004-11-10 14:08  jgh

	* [r3092] qs_scf.F: 2nd try

2004-11-10 13:26  jgh

	* [r3087] qs_scf.F: correct number of active states in initial
	  guess

2004-11-10 13:19  tchassai

	* [r3086] cp_control_utils.F, qs_tddfpt_module.F: Further Orbital
	  Eigenvalue Improvement.

2004-11-09 20:03  tlaino

	* [r3076] coefficient_types.F: Missing TARGET statement. W FIST!

2004-11-09 18:31  ikuo

	* [r3074] fist_force_numer.F, fist_intra_force.F, force_fields.F:
	  Fist update: torsion power series compilation fix

2004-11-09 16:35  tchassai

	* [r3073] cp_control_types.F, cp_control_utils.F, input_cp2k.F,
	  qs_environment_types.F, qs_scf_post.F, qs_tddfpt_module.F:
	  "Preparations for Eigenvalue improvement step in TDDFT"

2004-11-09 01:01  ikuo

	* [r3072] topology_pdb.F, topology_psf.F: Add psf_write to generate
	  PSF file for use in NAMD/CHARMM

2004-11-08 22:15  ikuo

	* [r3071] force_fit.F: Cleanup, not in OBJECTDEFS

2004-11-08 21:51  ikuo

	* [r3070] fist_force_numer.F, fist_intra_force.F,
	  force_field_types.F, force_fields.F: Fist update... multiplicity
	  torsion

2004-11-08 21:00  vondele

	* [r3069] semi_empirical_utils.F: expand : amat seems to require
	  intent(INOUT)

2004-11-08 20:38  vondele

	* [r3068] qs_ot.F, qs_ot_minimizer.F, qs_ot_scf.F, qs_scf.F: OT
	  cleaning part 4(?) : remove unused variables

2004-11-08 19:21  marcella

	* [r3067] ai_coulomb.F, ai_verfc.F, basis_set_types.F,
	  hartree_local_2centers.F, hartree_local_3centers.F,
	  qs_all_potential.F, qs_core_hamiltonian.F, qs_ks_atom.F,
	  qs_rho0_methods.F: GAPW: some optimization

2004-11-08 08:26  tchassai

	* [r3064] cp2k_runs.F, cp_control_utils.F, environment.F,
	  qs_energy.F: Added an separate runtype for TDDFPT:
	  use ELECTRONIC_SPECTRA or SPECTRA to call for a tddft
	  calculation.

2004-11-08 07:58  vondele

	* [r3063] cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_e_rosen.F, cp_lbfgs_optimizer_gopt.F: also
	  take out the arguments now

2004-11-07 20:27  vondele

	* [r3062] cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_e_rosen.F, cp_lbfgs_optimizer_gopt.F: fix geo
	  opt by fixing the template this time

2004-11-07 19:55  vondele

	* [r3061] qs_ot.F, qs_ot_eigensolver.F, qs_ot_scf.F: OT cleaning
	  part 3 : get rid of settings%ortho_k

2004-11-07 19:08  vondele

	* [r3060] qs_ot.F, qs_ot_eigensolver.F, qs_ot_minimizer.F,
	  qs_ot_scf.F: OT cleaning part 2 : get rid of settings%n
	  ,settings%k

2004-11-07 18:05  vondele

	* [r3059] qs_ot.F, qs_ot_eigensolver.F, qs_ot_scf.F: OT cleaning
	  part 1 : remove nblock_row, nblock_col

2004-11-07 17:59  jgh

	* [r3058] cp_control_types.F, cp_control_utils.F, nddo_methods.F,
	  pw_env_methods.F, qs_environment.F, qs_environment_types.F,
	  qs_local_rho_types.F, qs_rho0_ggrid.F, qs_rho0_methods.F,
	  semi_empirical_utils.F: towards Ewald sum for NDDO

2004-11-07 15:27  marcella

	* [r3057] qs_core_hamiltonian.F: omp directives corrections

2004-11-05 21:12  vondele

	* [r3056] qs_scf.F, scf_control_types.F: allow for GUESS ATOMIC and
	  OT (medium quality initial guess).

2004-11-05 15:37  jgh

	* [r3055] semi_empirical_integrals.F: Don't touch original FNx
	  values

2004-11-05 14:20  jgh

	* [r3054] semi_empirical_integrals.F, semi_empirical_parameters.F,
	  semi_empirical_types.F: Added special case for AM1 boron core
	  repulsion

2004-11-05 13:46  fawzi

	* [r3053] pw_pool_types.F, pw_types.F, qmmm_methods.F: * made
	  pw_pool safer (now it is more likely that using a pw that is in
	  the pool is catched, resusing as simple array still possible)
	  * fixed qmmm bug (bad merge of files)

2004-11-05 09:31  marcella

	* [r3051] f77_interface.F: problem in compiling with pgi for names
	  conflict

2004-11-05 01:02  ikuo

	* [r3050] fist_force_numer.F, fist_intra_force.F, topology_pdb.F:
	  Fist UB fix
	  PDB charge from occup column fix

2004-11-04 23:09  marcella

	* [r3047] hartree_local_3centers.F, qs_core_hamiltonian.F,
	  qs_rho0_methods.F, qs_rho_atom_methods.F: more on reduced 3c
	  lists
	  small change in tot energy for gapw regetsts
	  due to the change of the definition of a cutoff radius

2004-11-04 21:24  fawzi

	* [r3046] OBJECTDEFS: activating f77 interface, you have to update
	  also the makefile!

2004-11-04 21:23  fawzi

	* [r3045] cp2k.F, cp2k_runs.F, cp_log_handling.F,
	  cp_prep_globals.h, environment.F, f77_int_low.F, f77_interface.F,
	  fist_main.F, force_env_methods.F, force_env_types.F,
	  global_types.F, gopt_f_types.F, input_section_types.F,
	  integrator.F, mc_ensembles.F, mc_ge_moves.F, mc_moves.F,
	  md_run.F, message_passing.F, qmmm_methods.F: * f77 interface
	  * restored "easy" cp2k_run
	  * revised force_env interface

2004-11-04 21:21  fawzi

	* [r3044] bfgs_optimizer.F, cp_array_i_utils.F,
	  cp_array_logical_utils.F, cp_array_r_utils.F,
	  cp_lbfgs_optimizer_gopt.F, xc_perdew86_new.F: cosmetic changes

2004-11-04 20:31  fawzi

	* [r3043] input_section_types.F: handle correctly required values
	  in non required section.

2004-11-04 20:17  marcella

	* [r3042] qs_core_hamiltonian.F, qs_ks_atom.F,
	  qs_neighbor_list_types.F, qs_oce_methods.F,
	  qs_rho_atom_methods.F: more about the reduced 3c lists

2004-11-04 20:00  fawzi

	* [r3041] cp_parser.F, input_section_types.F: more parallel input
	  bugfixes (at_end non in sync)

2004-11-04 17:55  marcella

	* [r3039] qs_core_hamiltonian.F, qs_neighbor_list_types.F,
	  qs_neighbor_lists.F, qs_oce_methods.F, qs_oce_types.F: first
	  steps for reduced 3center lists

2004-11-04 15:58  vondele

	* [r3037] coefficient_types.F, cp_control_types.F,
	  cp_control_utils.F, pw_types.F, qs_ks_methods.F: experimental
	  average density correction

2004-11-04 14:24  tchassai

	* [r3036] xc_rho_set_types.F: Bugfix.

2004-11-04 14:04  fawzi

	* [r3035] cp_error_handling.F, cp_parser.F, xc_rho_set_types.F: *
	  fixed parallel bug in cp_error_synchronize_error
	  * fixed (many) parallel bug in cp_parser
	  * fixed bug in xc_rho_set_type (uninitialized my_rho_g_local
	  because give_back_pw was moved)

2004-11-03 22:51  cjmundy

	* [r3031] ewalds.F, fist_force.F, fist_force_numer.F, pw_grids.F:
	  Fist force fields, bug free.

2004-11-02 17:40  fawzi

	* [r3029] OBJECTDEFS, atom_types.F, atom_util.F, cp2k_runs.F,
	  cp_control_types.F, cp_control_utils.F, fist_environment.F,
	  functionals.F, input_section_types.F, kg_energy.F, kg_force.F,
	  kg_kxc.F, library_tests.F, method_specifications.F,
	  pol_overlap.F, pol_overlap_ao.F, pol_overlap_pw.F,
	  qmmm_electrostatic_methods.F, qmmm_init.F, qmmm_methods.F,
	  qs_environment.F, qs_environment_types.F, qs_vxc_atom.F, xc.F,
	  xc_atom.F, xc_cs1.F, xc_derivative_set_types.F, xc_derivatives.F,
	  xc_exchange_gga.F, xc_functionals.F, xc_functionals_tests.F,
	  xc_ke_gga.F, xc_lyp.F, xc_perdew86.F, xc_perdew_wang.F,
	  xc_perdew_zunger.F, xc_tfw.F, xc_thomas_fermi.F, xc_tpss_p.F,
	  xc_tpss_u.F, xc_tpss_util.F, xc_vwn.F, xc_xalpha.F,
	  xc_xalpha_new.F: xc cleanup phase 1, only the new routines
	  survived (Fawzi & Thomas)

2004-11-02 11:17  vondele

	* [r3028] qs_ks_methods.F: fix memory leak

2004-11-02 09:06  vondele

	* [r3026] cp_control_types.F, cp_control_utils.F, qs_ks_methods.F:
	  adding experimental interaction corrections

2004-11-01 14:31  tchassai

	* [r3025] input_cp2k.F: Corrected typos.

2004-11-01 07:52  jgh

	* [r3024] semi_empirical_parameters.F: de-prettify code

2004-10-31 16:37  jgh

	* [r3023] OBJECTDEFS, cp_control_types.F, nddo_methods.F,
	  qs_semi_empirical_hamiltonian.F, semi_empirical_integrals.F,
	  semi_empirical_parameters.F, semi_empirical_types.F,
	  semi_empirical_utils.F, sparse_matrix_types.F: some code
	  rearrangements (semi_empiric)

2004-10-30 21:23  cjmundy

	* [r3022] fist_debug.F, fist_force_numer.F, fist_intra_force.F,
	  mol_force.F: All Fist intra are debugged!
	  e.g. bonds, bends, urey-bradley,
	  improper torsions, torsion, one-four

2004-10-30 15:36  jgh

	* [r3021] cp_control_types.F, qs_force.F, qs_overlap.F,
	  qs_semi_empirical_hamiltonian.F, semi_empirical_integrals.F:
	  NDDO: bug fixes + forces(RHF and UHF)

2004-10-29 12:26  tchassai

	* [r3019] xc_rho_set_types.F: Bug fix for memory leak fix.

2004-10-28 21:37  cjmundy

	* [r3016] fist_force_numer.F, fist_intra_force.F: bug in onefour

2004-10-28 19:53  ikuo

	* [r3015] fist_debug.F, fist_force.F, force_field_types.F,
	  force_fields.F: Add default for nonbond cutoff
	  internal match of Urey-Bradley in debug

2004-10-28 14:33  tchassai

	* [r3012] qs_kpp1_env_methods.F: Cosmetics.

2004-10-28 14:32  tchassai

	* [r3011] cp_control_utils.F: Different defaults for TDDFT.

2004-10-28 14:30  tchassai

	* [r3010] qs_p_env_methods.F, qs_tddfpt_utils.F: Removed some
	  memory leaks.

2004-10-28 12:15  tchassai

	* [r3009] qs_p_env_methods.F, qs_tddfpt_utils.F: Removed a memory
	  leak.

2004-10-28 12:07  tchassai

	* [r3008] cp_control_types.F: Removed a memory leak.

2004-10-28 10:18  krack

	* [r3007] basis_set_types.F: initialization of character variables

2004-10-28 07:31  tchassai

	* [r3006] xc_rho_set_types.F: Removed memory leak.

2004-10-28 07:27  tchassai

	* [r3005] qs_tddfpt_types.F: Removed a memory leak.

2004-10-28 00:06  cjmundy

	* [r3004] fist_debug.F, fist_force_numer.F, fist_intra_force.F:
	  Debug routines for Urey-Bradley and One-Fours

2004-10-27 16:16  ikuo

	* [r3000] force_fields.F: Output the sum of qeff charges for
	  molecule kind and system total

2004-10-27 09:20  jgh

	* [r2999] qs_semi_empirical_hamiltonian.F,
	  semi_empirical_parameters.F: LSD NDDO implemented

2004-10-26 22:04  ikuo

	* [r2997] convert_units.F, cp2k_units.F, force_fields.F: fix to get
	  bond,bend,torsion energy match between cp2k and piny
	  using charmm w/ decalanine example input

2004-10-26 19:16  vondele

	* [r2996] metadynamics_types.F: further memory leak fixing

2004-10-26 19:09  vondele

	* [r2995] colvar.F, metadynamics_types.F: fix memory leaks

2004-10-26 14:43  tchassai

	* [r2991] qs_p_env_types.F, qs_tddfpt_eigensolver.F,
	  qs_tddfpt_types.F, qs_tddfpt_utils.F, qs_vxc_atom.F, xc.F:
	  Rooting out memory leaks.

2004-10-26 14:26  marcella

	* [r2990] qs_oce_types.F: GAPW : fix bug

2004-10-26 06:30  ikuo

	* [r2988] convert_units.F, cp2k_units.F, fist_debug.F,
	  fist_force.F, fist_force_numer.F, fist_intra_force.F,
	  force_field_types.F, force_fields.F, mol_force.F,
	  molecule_kind_types.F, pair_potential.F, topology_util.F: fist
	  update: internal match of numerical and analytical for nonbond,
	  bond,
	  bend, and torsion...

2004-10-25 11:46  marcella

	* [r2987] paw_proj_set_types.F: fix leaks

2004-10-25 10:56  vondele

	* [r2986] input_cp2k.F, input_keyword_types.F,
	  input_section_types.F: Modifications for the HTML input reference
	  manual. Needs .FALSE. -> .TRUE. in the input_cp2k to be
	  generated. Code is still pretty ugly.

2004-10-25 10:12  marcella

	* [r2985] hartree_local_3centers.F, hartree_local_methods.F,
	  hartree_local_types.F, lebedev.F, paw_proj_set_types.F,
	  qs_core_hamiltonian.F, qs_gapw_densities.F, qs_harmonics_atom.F,
	  qs_oce_types.F, qs_rho_atom_methods.F, spherical_harmonics.F: fix
	  some memory leaks

2004-10-23 20:24  vondele

	* [r2984] extended_system_types.F, md_run.F, nhc.F: fix (?)
	  extended_system_type related memory leaks. Extended_system_types
	  init/create/dealloc/.. needs refactoring.

2004-10-23 16:46  vondele

	* [r2983] cp_block_matrix.F, cp_sm_fm_interactions.F, kg_scf.F,
	  molecular_states.F, mulliken.F, preconditioner.F,
	  qs_conductivity.F, qs_environment_types.F, qs_ep_methods.F,
	  qs_ks_methods.F, qs_localization.F, qs_mo_methods.F,
	  qs_ot_eigensolver.F, qs_ot_scf.F, qs_p_env_methods.F, qs_scf.F,
	  qs_scf_post.F, qs_tddfpt_eigensolver.F, qs_tddfpt_utils.F,
	  qs_wf_history_methods.F: remove para_env as a useless argument
	  from cp_sm_fm_multiply

2004-10-23 16:21  vondele

	* [r2982] kg_scf.F, molecular_states.F, preconditioner.F,
	  qs_diis.F, qs_ep_methods.F, qs_ks_methods.F, qs_mo_methods.F,
	  qs_mo_types.F, qs_ot_scf.F, qs_p_env_methods.F, qs_scf.F,
	  qs_scf_post.F, qs_tddfpt_utils.F, qs_wf_history_methods.F:
	  renaming of mo_set%eigenvectors to mo_set%mo_coeff to indicate
	  that they need not to be eigenvectors depending on the SCF method
	  used

2004-10-23 16:08  jgh

	* [r2981] qs_all_potential.F, qs_environment.F,
	  semi_empirical_integrals.F: Bug fix for OH and NH core repulsion
	  term

2004-10-23 15:19  vondele

	* [r2980] qs_force.F, qs_ks_methods.F: generalise
	  calculate_w_matrix_2 (rounding differences influence the energy
	  of OT MD runs by 1E-12)

2004-10-23 10:19  vondele

	* [r2979] topology_util.F: fix incorrect format
	  (regtest/pyridine.inp)

2004-10-23 09:41  jgh

	* [r2978] qs_scf.F, qs_semi_empirical_hamiltonian.F,
	  semi_empirical_integrals.F, semi_empirical_parameters.F: NDDO
	  Hamiltonians (AM1,PM3,MNDO) bug fixes, energy seems to be ok

2004-10-23 09:38  vondele

	* [r2977] molecule_kind_types.F: nullify and deallocate ub_list
	  impr_list onfo_list

2004-10-23 09:08  vondele

	* [r2976] cp_parser.F: fix memory leak.

2004-10-23 08:49  vondele

	* [r2975] qs_scf.F: fix introduced memory leaks

2004-10-22 20:13  vondele

	* [r2974] metadynamics.F: fix implicit type declarations

2004-10-22 19:37  vondele

	* [r2973] cp_blacs_calls.F, cp_keywords.F, cp_lbfgs.F, hartree.F,
	  l_utils.F, lapack.F, nrutil.F: further explicit PRIVATE/PUBLIC
	  module entities

2004-10-22 18:49  vondele

	* [r2972] cp_array_utils.F: this makes all modules explictly
	  private/public

2004-10-22 15:30  vondele

	* [r2971] cp_control_types.F, cp_control_utils.F, preconditioner.F,
	  qs_core_hamiltonian.F, qs_environment.F, qs_environment_types.F,
	  qs_force.F, qs_ks_methods.F, qs_mo_methods.F, qs_mo_types.F,
	  qs_ot.F, qs_ot_eigensolver.F, qs_ot_minimizer.F, qs_ot_scf.F,
	  qs_scf.F: first step for introducing restricted calculations

2004-10-22 15:14  krack

	* [r2970] pw_spline_utils.F, qs_rho0_ggrid.F: some fixes just to
	  get the psmp version at least compiled

2004-10-22 15:07  gtb

	* [r2968] OBJECTDEFS, atomic_kind_types.F, kg_density.F,
	  kg_energy.F, kg_environment.F, kg_environment_methods.F,
	  kg_environment_types.F, kg_force.F, kg_main.F, kg_rho_methods.F,
	  kg_rho_types.F, kg_rspw_methods.F, kg_rspw_types.F: rewritten
	  initialization part; partially debugged (only KG part)

2004-10-22 09:48  vondele

	* [r2967] cp_fm_types.F, timings.F: added a simplified interface to
	  timeset and timestop

2004-10-22 04:11  cjmundy

	* [r2966] fist_force_numer.F, fist_intra_force.F: Debugging
	  impropers

2004-10-22 00:13  cjmundy

	* [r2965] fist_environment.F, fist_intra_force.F: cleaning

2004-10-21 23:12  cjmundy

	* [r2964] fist_intra_force.F: cleaning

2004-10-21 22:40  cjmundy

	* [r2963] constraint.F, md.F: Transcription error for rattle.
	  Does not effect older versions

2004-10-21 20:51  ikuo

	* [r2962] force_field_types.F: Missing init and dealloc

2004-10-21 18:05  ikuo

	* [r2961] force_field_types.F, force_fields.F,
	  molecule_kind_types.F, topology_util.F: Some more little parts
	  for Fist...

2004-10-21 16:56  tlaino

	* [r2960] input_cp2k.F, input_keyword_types.F: Creating the
	  qs_section, tddfpt_section, qmmm_section, cell_section with the
	  new input style. Increasing the length of the usage field in
	  keyword_type.
	  C'mon y'all, lets get the new input_style... ;-)

2004-10-21 15:55  jgh

	* [r2959] qs_environment.F: Allow for all_electron potential and
	  semi-empirical Hamiltonian

2004-10-21 15:13  jgh

	* [r2958] basis_set_types.F, kg_scf.F, qs_diis.F, qs_ks_methods.F,
	  qs_mo_methods.F, qs_overlap.F, qs_scf.F, qs_scf_types.F,
	  qs_semi_empirical_hamiltonian.F, semi_empirical_utils.F: Further
	  updates for semi-empirical Hamiltonians

2004-10-21 12:58  marcella

	* [r2956] qs_environment.F: error message if GPW with All-el is
	  required

2004-10-21 11:25  vondele

	* [r2953] topology_util.F: partial fix for atom kinds in the COORD
	  section

2004-10-21 11:20  marcella

	* [r2952] atomic_kind_types.F, external_potential_types.F,
	  qs_all_potential.F, qs_interactions.F, qs_neighbor_lists.F,
	  qs_rho0_ggrid.F, qs_rho0_methods.F: GAPW: more accurate
	  interaction radius for the all-electron potential

2004-10-20 13:01  vondele

	* [r2949] qs_mo_methods.F: Honor the do_rotation keyword, might
	  change the initial guess for OT with non-equivalent orbitals
	  (and thus non-converged energies, e.g. H2O-9.inp).

2004-10-19 22:22  ikuo

	* [r2947] fist_environment.F, force_field_types.F, force_fields.F,
	  md_conserved_quantities.F, md_energies.F, pair_potential.F: Some
	  more updates...

2004-10-19 19:57  vondele

	* [r2945] OBJECTDEFS, cp2k_runs.F, environment.F, input_cp2k.F: a
	  first cleaning try remove trajana

2004-10-19 13:11  fawzi

	* [r2942] OBJECTDEFS, atomic_kind_types.F,
	  cp_array__nametype1__utils.template, cp_array_i_utils.F,
	  cp_array_logical_utils.F, cp_array_r_utils.F,
	  cp_lbfgs_optimizer__nametype1_.instantiation,
	  cp_lbfgs_optimizer_gerd_f.F,
	  cp_linked_list__nametype1_.instantiation, cp_log_handling.F,
	  cp_matrix_utils.F, cp_output_handling.F,
	  cp_sll__name_el_type__tests.instantiation,
	  cp_sll__name_el_type__tests.template, cp_sll_int_ptr_tests.F,
	  cp_sll_int_tests.F, input_cp2k.F, input_enumeration_types.F,
	  input_keyword_types.F, input_parsing.F, input_section_types.F,
	  message_passing.F, pao_bas_projection_types.F, pao_env_methods.F,
	  pao_glob_angles_methods.F, pao_l_angles_methods.F,
	  pao_obj_function.F, pao_plain_rot.F, pao_plain_rot_tests.F,
	  pao_proj_methods.F, pao_qs_env_methods.F, pao_read_section.F,
	  pao_types.F, pao_types_tests.F, pao_unitary_t.F, pao_utils.F,
	  pw_spline_utils.F, qmmm_electrostatic_methods.F, qmmm_init.F,
	  qmmm_methods.F, qs_environment.F, qs_environment_types.F,
	  qs_ep_methods.F, qs_kpp1_env_methods.F, qs_kpp1_env_types.F,
	  qs_p_env_methods.F, qs_p_env_types.F, qs_scf.F: - removed pao
	  - removed linked list tests
	  - removed old ouput utilities
	  - new output utilities
	  - new print key based on the new input
	  - updated spline utils (now using the new input)

2004-10-19 10:28  vondele

	* [r2940] qs_harmonics_atom.F, qs_vxc_atom.F: small cleanup

2004-10-19 10:26  marcella

	* [r2939] hartree_local_3centers.F: GAPW: bug fix

2004-10-19 10:15  marcella

	* [r2938] hartree_local_2centers.F: GAPW : bug fix

2004-10-19 09:59  marcella

	* [r2937] atomic_kind_types.F: GAPW : bug fix

2004-10-18 22:28  cjmundy

	* [r2936] fist_force_numer.F, fist_intra_force.F, mol_force.F,
	  pair_potential.F: ewald_env optional for call to
	  spline_nonbond_control

2004-10-18 18:18  marcella

	* [r2935] hartree_local_3centers.F, qs_rho0_methods.F: GAPW:
	  cleaning

2004-10-18 09:53  tlaino

	* [r2934] molecule_types_new.F: Bug Fix! Missing a nullify...

2004-10-18 07:14  vondele

	* [r2932] force_field_types.F: fix build : wrong integer parameter,
	  and character length

2004-10-17 21:33  cjmundy

	* [r2931] fist_intra_force.F: some bugs

2004-10-17 20:49  cjmundy

	* [r2930] fist_debug.F, fist_force.F, fist_force_numer.F,
	  fist_intra_force.F, force_field_types.F, force_fields.F,
	  mol_force.F: All intra forces are in for bio related
	  apps. Fist_debug is updated to test
	  the new torsions.

2004-10-17 19:18  vondele

	* [r2929] semi_empirical_utils.F: fix build (write format)

2004-10-17 17:32  jgh

	* [r2928] cp_control_types.F, cp_control_utils.F,
	  qs_environment_methods.F, qs_ks_methods.F, qs_rho_methods.F,
	  qs_scf.F, qs_semi_empirical_hamiltonian.F,
	  semi_empirical_integrals.F, semi_empirical_parameters.F,
	  semi_empirical_types.F, semi_empirical_utils.F: Further updates
	  towards semi empirical codes

2004-10-17 12:35  vondele

	* [r2927] simulation_cell.F: remove old init_cell and rename
	  init_cell_new into init_cell

2004-10-17 08:58  vondele

	* [r2926] bfgs_optimizer.F: small format changes

2004-10-16 19:58  vondele

	* [r2925] cp_lbfgs_optimizer_gopt.F, geo_opt.F, gopt_f_types.F:
	  small fixes for the geo opts, still not optimal, BFGS and LBFGS
	  should be more similar in input and output

2004-10-16 08:08  vondele

	* [r2921] qs_rho0_methods.F: fix compilation : break long lines

2004-10-15 22:58  cjmundy

	* [r2920] fist_intra_force.F, force_field_types.F: some cleaning

2004-10-15 22:26  fawzi

	* [r2919] input_section_types.F, input_val_types.F: input bugfix

2004-10-15 20:52  cjmundy

	* [r2918] OBJECTDEFS, convert_units.F, cp2k_runs.F, fist_debug.F,
	  fist_environment.F, fist_force.F, fist_force_numer.F,
	  fist_main.F, force_fields.F, mol_force.F, pme.F,
	  qs_neighbor_lists.F: Debug capabilility for the Bio code push.
	  Should help in debugging forces, virials,
	  neighborlists, for the heinous intra
	  stuff

2004-10-15 10:59  marcella

	* [r2917] ai_coulomb.F, atomic_kind_types.F, cp_control_utils.F,
	  hartree_local_2centers.F, hartree_local_3centers.F,
	  hartree_local_methods.F, hartree_local_types.F, pw_env_methods.F,
	  qs_interactions.F, qs_ks_atom.F, qs_neighbor_lists.F,
	  qs_oce_methods.F, qs_rho0_ggrid.F, qs_rho0_methods.F,
	  qs_rho0_types.F, qs_rho_atom_methods.F, qs_rho_atom_types.F,
	  qs_vxc_atom.F: GAPW: a bit of speed up

2004-10-14 20:38  jgh

	* [r2916] OBJECTDEFS, qs_energy.F, qs_overlap.F,
	  qs_semi_empirical_hamiltonian.F, semi_empirical_integrals.F,
	  semi_empirical_parameters.F, semi_empirical_types.F,
	  semi_empirical_utils.F: New stuff for semi empirical Hamiltonians

2004-10-14 20:34  jgh

	* [r2915] qs_environment.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_interactions.F: further output changes

2004-10-14 20:31  jgh

	* [r2914] atomic_kind_types.F, basis_set_types.F,
	  cp_control_utils.F, external_potential_types.F, kg_environment.F,
	  molecule_kind_types.F, periodic_table.F: change of output style
	  and some other small stuff

2004-10-12 17:24  ikuo

	* [r2913] molecule_types_new.F: Memory leak fix: lci

2004-10-11 23:08  ikuo

	* [r2911] fist_nonbond_force.F, force_fields.F, topology_pdb.F,
	  topology_util.F: Cleaning up and restore functionality of
	  CHARGE_BETA and CHARGE_OCCUP keyword.

2004-10-08 11:48  tchassai

	* [r2909] qs_vxc_atom.F, xc.F, xc_atom.F: Rest of the TDDFT GAPW
	  implementation.

2004-10-08 08:34  tchassai

	* [r2908] topology_input.F: Bugfix: parser_end was missing

2004-10-07 23:05  ikuo

	* [r2907] qmmm_input.F: Split topology_control into
	  topology_control+force_field_control

2004-10-07 22:35  ikuo

	* [r2906] fist_environment.F, force_field_types.F, force_fields.F,
	  qmmm_init.F, topology.F, topology_input.F, topology_types.F,
	  topology_util.F: Split topology_control into
	  topology_control+force_field_control

2004-10-06 22:30  marcella

	* [r2905] qs_harmonics_atom.F: GAPW: some fixing

2004-10-06 22:08  marcella

	* [r2904] pw_env_methods.F, qs_rho0_ggrid.F, qs_rho0_methods.F,
	  qs_rho0_types.F, qs_vxc_atom.F, xc_atom.F: GAPW : multigrid
	  allocations

2004-10-06 15:48  tchassai

	* [r2903] qs_vxc_atom.F: Bugfix

2004-10-06 14:36  marcella

	* [r2902] qs_vxc_atom.F, xc.F, xc_atom.F: 2nd derivatives with GAPW
	  TDDFT almost done

2004-10-06 12:06  tchassai

	* [r2901] xc.F, xc_atom.F: Work on the 2nd derivatives for GAPW
	  TDDFT

2004-10-05 15:43  marcella

	* [r2900] qs_grid_atom.F, qs_harmonics_atom.F,
	  qs_rho_atom_methods.F, spherical_harmonics.F: spherical
	  harmonics: special cases for cosn and sinn

2004-10-05 12:43  tchassai

	* [r2899] qs_gapw_densities.F: Introduced the logger for writing
	  the warning

2004-10-05 12:43  tchassai

	* [r2898] qs_rho0_methods.F: Removed an unnecessary write statement

2004-10-04 14:32  marcella

	* [r2897] hartree_local_3centers.F: GAPW: deallocations

2004-10-04 10:56  vondele

	* [r2896] cp_array__nametype1__utils.template, cp_array_i_utils.F,
	  cp_array_logical_utils.F, cp_array_r_utils.F, topology_util.F:
	  split long lines in the output (e.g. vi limit of 2048 chars on
	  IBM, but we should try < 80)

2004-10-02 00:46  cjmundy

	* [r2895] constraint.F, fist_force.F, fist_intra_force.F,
	  fist_nonbond_force.F, force_field_types.F, mol_force.F,
	  molecule_types_new.F, topology_psf.F: Urey-Bradley, Improper
	  Torsions, Onefours, in, not tested

2004-10-01 21:59  ikuo

	* [r2894] topology_util.F: More Fist updates...

2004-10-01 19:05  ikuo

	* [r2893] force_field_types.F, molecule_kind_types.F,
	  topology_types.F, topology_util.F: More additions for UB, IMPR,
	  ONFO

2004-10-01 15:57  marcella

	* [r2892] qs_rho0_methods.F: GAPW : keep zet0_s from being to big

2004-10-01 12:08  tchassai

	* [r2891] qs_kpp1_env_methods.F, qs_vxc_atom.F, xc.F, xc_atom.F:
	  qs_kpp1_env_methods.F xc.F: refactoring to make assesible to GAPW
	  qs_vxc_atom.F xc_atom.F: preparing to call xc_calc_2nd_deriv_new

2004-10-01 08:46  krack

	* [r2890] qs_core_energies.F: back to CPMD version

2004-09-30 23:51  ikuo

	* [r2888] topology.F, topology_types.F, topology_util.F: Start of
	  FIST: UB,IMPR, and ONFO

2004-09-30 20:51  ikuo

	* [r2887] force_fields.F, molecule_kind_types.F,
	  molecule_types_new.F, topology_types.F, topology_util.F: Start of
	  4x6 const

2004-09-30 15:46  tchassai

	* [r2886] qs_vxc_atom.F, xc.F, xc_atom.F: xc.F: extracted method to
	  avoid duplicated code for GAPW TDDFT.
	  xc_atom.F: add second density (rho and rho1)
	  qs_vxc_atom.F: moved a subroutine

2004-09-30 13:34  tchassai

	* [r2885] qs_vxc_atom.F, xc_atom.F: Add density construction for
	  singlets and triplets.

2004-09-30 12:05  tchassai

	* [r2884] xc_atom.F: Extracted a fill_rho_set_method in
	  anticipation of GAPW TDDFT XC.

2004-09-30 12:02  tchassai

	* [r2883] qs_gapw_densities.F: Removed a unnecessairy stop_program.

2004-09-30 09:17  krack

	* [r2881] qs_core_energies.F: Bug fix (wrong prefactors)

2004-09-30 06:52  marcella

	* [r2880] atomic_kind_types.F, cp_control_types.F,
	  cp_control_utils.F, qs_rho0_methods.F: GAPW: read rho0 exponents
	  from input

2004-09-29 20:31  ikuo

	* [r2879] qmmm_methods.F, qs_rho0_ggrid.F: Missing OpenMP
	  declarations...

2004-09-29 17:47  ikuo

	* [r2878] topology_util.F: Bug fix for Fist Charge input...

2004-09-29 17:31  marcella

	* [r2877] pw_env_methods.F: GAPW: nullify l_info_rho0

2004-09-28 19:24  marcella

	* [r2876] atomic_kind_types.F, hartree_local_methods.F, l_utils.F,
	  pw_env_methods.F, pw_env_types.F, qs_all_potential.F,
	  qs_collocate_density.F, qs_core_hamiltonian.F,
	  qs_harmonics_atom.F, qs_integrate_potential.F, qs_ks_atom.F,
	  qs_ks_methods.F, qs_rho0_ggrid.F, qs_rho0_methods.F,
	  qs_rho_atom_methods.F, qs_vxc_atom.F, spherical_harmonics.F: GAPW
	  : duplicate l_info if lmax_rho0 > maxlgto

2004-09-24 19:44  mcgrath

	* [r2875] mc_ensembles.F, mc_moves.F: forgot to change a couple
	  lines back

2004-09-24 19:42  mcgrath

	* [r2874] mc_control.F, mc_ensembles.F, mc_ge_moves.F, mc_misc.F,
	  mc_moves.F, mc_types.F: changing more things with the dat file...

2004-09-24 15:36  ikuo

	* [r2873] force_fields.F, topology_input.F, topology_pdb.F,
	  topology_types.F, topology_util.F: Some tweaking for fist charge
	  input.

2004-09-24 15:21  tchassai

	* [r2872] qs_kpp1_env_methods.F: Add call to
	  calculate_xc_2nd_deriv_atom

2004-09-24 15:20  tchassai

	* [r2871] qs_vxc_atom.F: Further work on GAPW/TDDFT xc calls.

2004-09-24 15:19  tchassai

	* [r2870] hartree_local_methods.F, qs_p_env_types.F: Adapt to new
	  allocate_vtriple routine.

2004-09-24 09:04  fawzi

	* [r2869] colvar.F: goto?!? make that an exit (Joost)

2004-09-24 08:44  fawzi

	* [r2868] colvar.F: one last single to double change

2004-09-24 00:42  fawzi

	* [r2866] OBJECTDEFS, cp2k.F, cp2k_runs.F, cp_error_handling.F,
	  cp_log_handling.F, cp_output_handling.F, environment.F,
	  functionals.F, global_types.F, input_cp2k.F,
	  input_enumeration_types.F, input_file_types.F,
	  input_keyword_types.F, input_parsing.F, input_section_types.F,
	  message_passing.F, print_key_types.F, xc_derivatives.F,
	  xc_perdew86_new.F, xc_perdew_wang_new.F, xc_perdew_zunger_new.F:
	  * new input update (parsing activated!!)
	  * minor xc fixes, switching to integer flags
	  * minor global fixes
	  * iteration info object

2004-09-23 23:57  fawzi

	* [r2865] pao_unitary_t.F: removing some forall

2004-09-23 23:51  fawzi

	* [r2864] colvar.F: x.d0 -> _dp, cleanup

2004-09-23 22:12  mcgrath

	* [r2862] mc_misc.F: slowly making it more autonomous

2004-09-23 21:58  marcella

	* [r2861] hartree_local_methods.F, kg_scf.F, pw_env_methods.F,
	  qs_core_hamiltonian.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_oce_methods.F, qs_oce_types.F,
	  qs_scf.F, qs_vxc_atom.F, qs_wf_history_methods.F: GAPW : cleanup

2004-09-23 21:31  mcgrath

	* [r2860] mc_misc.F: some more output formatting

2004-09-23 20:54  fawzi

	* [r2858] cp_linked_list_3d_r.F,
	  cp_linked_list__nametype1_.template, cp_linked_list_char.F,
	  cp_linked_list_fm.F, cp_linked_list_int.F,
	  cp_linked_list_int_ptr.F, cp_linked_list_logical.F,
	  cp_linked_list_pw.F, cp_linked_list_real.F, cp_linked_list_rs.F,
	  cp_linked_list_sm.F, cp_linked_list_val.F,
	  cp_linked_list_xc_deriv.F: removing old style output method

2004-09-23 15:30  tchassai

	* [r2857] qs_vxc_atom.F: Refactoring: extracted the calculation of
	  rho and drho.
	  Added a routine to calculate the atomic contributions to xc in
	  GAPW.

2004-09-22 23:31  ikuo

	* [r2856] fist_nonbond_force.F, force_fields.F, topology_pdb.F,
	  topology_util.F: Bug Fix...

2004-09-22 16:11  marcella

	* [r2855] atomic_kind_types.F: GAPW : fixing

2004-09-22 14:50  marcella

	* [r2854] atomic_kind_types.F, pw_env_methods.F: GAPW: maxlgto
	  takes into account the compensation density rho0

2004-09-22 11:50  marcella

	* [r2853] atomic_kind_types.F, cp_control_types.F,
	  cp_control_utils.F, qs_environment.F, qs_environment_methods.F,
	  qs_grid_atom.F, qs_harmonics_atom.F, qs_rho0_methods.F,
	  qs_rho_atom_methods.F: GAPW: some changes in the initialization
	  routines

2004-09-21 09:29  marcella

	* [r2852] hartree_local_2centers.F, hartree_local_3centers.F,
	  hartree_local_methods.F, qs_gapw_densities.F, qs_ks_atom.F,
	  qs_rho0_ggrid.F, qs_rho0_methods.F, qs_rho_atom_methods.F,
	  qs_vxc_atom.F: GAPW : fixing of some memory allocations

2004-09-20 13:08  mcgrath

	* [r2850] mc_misc.F: changed some formatting, still trying to debug

2004-09-19 12:19  vondele

	* [r2849] cp_control_utils.F: switched back to old value

2004-09-17 10:25  marcella

	* [r2847] cp_control_utils.F, hartree_local_2centers.F,
	  hartree_local_3centers.F, hartree_local_methods.F, qs_force.F,
	  qs_gapw_densities.F, qs_rho0_ggrid.F, qs_rho_atom_methods.F,
	  qs_vxc_atom.F: GAPW : changes for mpi parallelization

2004-09-15 21:01  vondele

	* [r2845] md_energies.F: format typo

2004-09-15 20:14  marcella

	* [r2844] qs_core_hamiltonian.F: GAPW : fix for all_electron and
	  PBC

2004-09-15 17:50  tlaino

	* [r2843] OBJECTDEFS, qmmm_electrostatic_methods.F, qmmm_elpot.F,
	  qmmm_gaussian_init.F, qmmm_gaussian_input.F,
	  qmmm_gaussian_types.F, qmmm_init.F, qmmm_methods.F,
	  qmmm_pw_grid.F, qmmm_types.F: More changes on qm/mm... all
	  results on qm/mm in regtest will be different!!!
	  that's ok... teo

2004-09-15 16:42  marcella

	* [r2841] cp_control_utils.F, hartree_local_2centers.F,
	  hartree_local_3centers.F, qs_all_potential.F,
	  qs_core_hamiltonian.F, qs_gapw_densities.F, qs_ks_atom.F,
	  qs_ks_methods.F, qs_rho0_methods.F, qs_rho_atom_methods.F: GAPW :
	  fix for PBC

2004-09-14 15:25  vondele

	* [r2839] cp_fm_types.F: check stat with failure_level

2004-09-14 15:15  vondele

	* [r2838] cp_fm_types.F: cp_fm_create: check stat

2004-09-14 14:48  marcella

	* [r2837] hartree_local_2centers.F, hartree_local_3centers.F,
	  qs_kpp1_env_methods.F, qs_ks_atom.F, qs_ks_methods.F,
	  qs_rho0_ggrid.F: GAPW and TDDFT: hartree complete

2004-09-14 13:53  marcella

	* [r2836] cp_control_utils.F: ops

2004-09-14 12:48  marcella

	* [r2835] cp_control_utils.F, hartree_local_methods.F,
	  qs_environment.F, qs_gapw_densities.F, qs_kpp1_env_methods.F,
	  qs_ks_methods.F, qs_p_env_methods.F, qs_rho0_ggrid.F,
	  qs_rho0_methods.F, qs_rho0_types.F, qs_rho_atom_methods.F,
	  qs_tddfpt_module.F: GAPW and TDDFT

2004-09-14 07:59  marcella

	* [r2834] qs_collocate_density.F, qs_environment.F,
	  qs_ep_methods.F, qs_gapw_densities.F, qs_kpp1_env_methods.F,
	  qs_ks_methods.F, qs_oce_types.F, qs_p_env_methods.F,
	  qs_rho0_ggrid.F, qs_rho0_methods.F, qs_rho0_types.F,
	  qs_rho_atom_methods.F, qs_scf.F, qs_tddfpt_eigensolver.F,
	  qs_tddfpt_utils.F, qs_wf_history_methods.F: GAPW : cutoff and
	  tddft

2004-09-14 07:45  vondele

	* [r2833] md_run.F: free extended type stuff for md runs

2004-09-13 20:50  vondele

	* [r2832] cp2k_runs.F, force_env_types.F, md_energies.F: keep
	  virial_create in force_env_create only, fix init of pv_scalar in
	  md_energies

2004-09-12 15:32  vondele

	* [r2831] gaussian_gridlevels.F: write format fix

2004-09-12 15:24  vondele

	* [r2830] cp_control_utils.F: innocent input typo fix

2004-09-12 09:21  vondele

	* [r2829] molecule_kind_types.F: format fix

2004-09-10 19:33  marcella

	* [r2828] qs_rho_atom_methods.F: GAPW : timing

2004-09-10 19:31  marcella

	* [r2827] ai_coulomb.F, ai_verfc.F, hartree_local_3centers.F,
	  qs_rho0_methods.F, whittaker.F: GAPW: again about cutoff-radii

2004-09-10 11:30  marcella

	* [r2826] ai_coulomb.F, ai_verfc.F, qs_all_potential.F,
	  qs_oce_methods.F, qs_oce_types.F, qs_rho_atom_methods.F: GAPW :
	  work-around for problems with the cutoff-radii

2004-09-10 07:52  tchassai

	* [r2825] qs_ks_methods.F, qs_p_env_methods.F, qs_p_env_types.F,
	  qs_tddfpt_types.F: Moved the GAPW variables to p_env as they fit
	  better there.

2004-09-09 21:18  mcgrath

	* [r2824] mc_misc.F: trying to make things a little more autonomous

2004-09-09 19:27  ikuo

	* [r2823] mc_misc.F: Here you go Matt...

2004-09-09 14:56  vondele

	* [r2822] qs_rho0_ggrid.F: OMP problem fix

2004-09-09 14:48  tchassai

	* [r2821] qs_ks_methods.F: Little change for easier debugging.

2004-09-09 09:00  tchassai

	* [r2820] qs_vxc_atom.F: Bugfix: add variable initialization

2004-09-08 15:48  marcella

	* [r2818] hartree_local_3centers.F, qs_ks_methods.F, qs_vxc_atom.F:
	  GAPW : fix for LSD

2004-09-08 15:29  vondele

	* [r2817] qs_tddfpt_types.F: bug fix

2004-09-08 15:08  tchassai

	* [r2816] qs_environment.F: Reverting a premature change.

2004-09-08 15:04  tchassai

	* [r2815] qs_environment.F: Update subroutine calls for GAPW TDDFT.

2004-09-08 15:02  tchassai

	* [r2814] qs_rho0_methods.F: Prepare init_rho0 for GAPW TDDFT

2004-09-08 14:56  tchassai

	* [r2813] qs_rho0_ggrid.F: Prepare rho0_s_grid_create for GAPW
	  TDDFT.

2004-09-08 14:52  tchassai

	* [r2812] qs_ks_methods.F: Changed the prepare_gapw_den call so it
	  works with future versions of the
	  subroutine.

2004-09-08 11:19  marcella

	* [r2811] atomic_kind_types.F, lebedev.F, qs_rho0_ggrid.F,
	  qs_vxc_atom.F, xc_atom.F: GAPW: use new xc routines to calculate
	  the local (atomic) contributions to the xc potential

2004-09-07 21:42  fawzi

	* [r2810] xc.F, xc_derivatives.F, xc_ke_gga.F, xc_perdew_wang.F,
	  xc_perdew_zunger.F, xc_xalpha.F: * using same names to call new
	  functionals (so that for example LDA works).
	  * fixing test routine for non GGA
	  * fixing intent in old routines to test them against new using
	  nag

2004-09-07 14:29  fawzi

	* [r2809] xc_pbe.F: added a note about the existence of the maple
	  worksheet to generate the code.

2004-09-07 14:21  fawzi

	* [r2806] OBJECTDEFS, xc_derivatives.F, xc_pbe.F: added pbe
	  functional (lda 3. deriv /lsd 2. deriv)

2004-09-07 14:16  fawzi

	* [r2805] xc.F: correcting test routine.

2004-09-06 15:43  vondele

	* [r2804] qs_kpp1_env_methods.F: fix build (ionode -> logical)

2004-09-06 12:28  tchassai

	* [r2803] qs_tddfpt_utils.F: Add initializations for GAPW linear
	  response densities.

2004-09-06 12:28  tchassai

	* [r2802] qs_tddfpt_types.F: Cleanup and add fields for GAPW linear
	  response densities.

2004-09-06 12:26  tchassai

	* [r2801] qs_ks_methods.F: Remove unused variable.

2004-09-06 12:26  tchassai

	* [r2800] qs_kpp1_env_methods.F: Some cleanup of old code.

2004-09-06 12:25  tchassai

	* [r2799] qs_rho0_types.F: Add possibility to switch off the
	  multipole moment of the nucleus for TDDFT

2004-09-06 12:23  tchassai

	* [r2798] qs_rho_atom_methods.F: Refactoring for GAPW TDDFT.

2004-09-02 13:00  marcella

	* [r2797] qs_oce_methods.F: GAPW: fixing for isolated projectors

2004-09-02 11:25  marcella

	* [r2796] qs_all_potential.F, whittaker.F: GAPW : all-electrons
	  forces

2004-09-02 09:24  vondele

	* [r2795] whittaker.F: fix build

2004-09-02 08:33  marcella

	* [r2794] ai_coulomb.F, ai_verfc.F, cp_control_utils.F,
	  hartree_local_2centers.F, hartree_local_3centers.F,
	  qs_all_potential.F, qs_core_hamiltonian.F, qs_ks_atom.F,
	  qs_ks_methods.F, qs_oce_methods.F, qs_rho0_ggrid.F,
	  qs_rho0_methods.F, whittaker.F: GAPW : forces on ions

2004-09-01 11:05  vondele

	* [r2793] spherical_harmonics.F: added error check

2004-08-29 14:54  vondele

	* [r2792] sparse_matrix_types.F: add last_used_block_node heuristic
	  to speed up find/add_real_block_node ten times.

2004-08-29 12:47  vondele

	* [r2791] cp_sm_struct.F: ! further assert reduction

2004-08-28 19:59  vondele

	* [r2790] sparse_matrix_types.F: not quite useless...

2004-08-28 19:48  vondele

	* [r2789] sparse_matrix_types.F: save a few asserts and useless
	  init

2004-08-28 17:30  vondele

	* [r2788] qs_scf.F: speed up cp_sm_mix

2004-08-28 17:06  vondele

	* [r2787] cp_matrix_utils.F: added comment about quadratic scaling

2004-08-28 16:47  vondele

	* [r2786] qs_collocate_density.F: avoid using deltap if not needed

2004-08-28 15:18  vondele

	* [r2785] sparse_matrix_types.F: speed up transfer_real_matrix

2004-08-28 15:12  vondele

	* [r2784] qs_collocate_density.F, qs_rho_methods.F: p -> matrix_p

2004-08-28 12:00  vondele

	* [r2783] kg_core.F: remove unused USE

2004-08-27 12:32  vondele

	* [r2782] qmmm_gaussian_init.F: fix undefined qmmm_gaussian_fns

2004-08-26 21:55  marcella

	* [r2779] hartree_local_methods.F, qs_gapw_densities.F,
	  qs_grid_atom.F, qs_harmonics_atom.F, qs_ks_atom.F,
	  qs_rho0_methods.F, qs_rho_atom_methods.F, qs_rho_atom_types.F,
	  qs_scf.F, qs_vxc_atom.F, spherical_harmonics.F, xc_atom.F: GAPW:
	  density gradient correction ok

2004-08-25 15:17  vondele

	* [r2778] qs_ks_methods.F: fix intent(inOUT)

2004-08-25 12:35  tchassai

	* [r2777] qs_ks_methods.F: qs_ks_build_kohn_sham_matrix:
	  refactoring a bit to make more readable

2004-08-24 13:35  tlaino

	* [r2776] pw_spline_utils.F, qmmm_init.F, qmmm_types.F,
	  qs_ks_qmmm_types.F: Cleaning qm/mm (only!) memory leaks.. ;)

2004-08-24 10:44  vondele

	* [r2775] xc_derivative_desc.F, xc_derivative_set_types.F,
	  xc_derivative_types.F: change name of
	  standardize_dervitative_desc

2004-08-24 07:36  vondele

	* [r2773] machine_g95.F: full functionality now

2004-08-23 20:20  vondele

	* [r2772] cp2k_units.F: Fix cp2k_units leak.

2004-08-23 07:33  tlaino

	* [r2770] qmmm_methods.F: MaxErr on debug derivatives less tight.
	  This need to be fixed later on..

2004-08-20 17:19  vondele

	* [r2768] kg_environment.F: unused USE

2004-08-20 11:30  vondele

	* [r2767] qs_ot.F: more leaks removed

2004-08-20 11:05  vondele

	* [r2766] qs_ks_methods.F: further deallocates

2004-08-20 10:52  vondele

	* [r2765] dump.F: further deallocates

2004-08-20 09:24  vondele

	* [r2764] virial_types.F: deallocate virial in virial_release

2004-08-20 09:13  marcella

	* [r2763] orbital_pointers.F, qs_grid_atom.F, qs_harmonics_atom.F,
	  qs_rho_atom_methods.F, qs_vxc_atom.F: GAPW : derivatives of the
	  sherical harmonics wrt theta and phi

2004-08-20 09:03  vondele

	* [r2762] molecular_states.F: free at a better place

2004-08-20 08:56  vondele

	* [r2761] molecular_states.F: fix memory leak

2004-08-20 08:52  vondele

	* [r2760] molecule_types_new.F: fix leak

2004-08-20 08:25  vondele

	* [r2759] qs_localization.F: fixing memory leaks

2004-08-20 00:22  cjmundy

	* [r2758] pw_spline_utils.F, qs_core_hamiltonian.F: OMP fixes

2004-08-19 20:39  vondele

	* [r2757] fist_main.F, force_env_methods.F: further target stuff

2004-08-19 20:03  vondele

	* [r2756] pw_pool_types.F, qs_collocate_density.F, xc.F: further
	  TARGET related stuff

2004-08-19 17:30  vondele

	* [r2755] qs_energy.F, qs_ep_methods.F, qs_force.F, qs_scf.F:
	  further TARGET mess

2004-08-19 17:24  vondele

	* [r2754] hartree_local_2centers.F, hartree_local_3centers.F,
	  hartree_local_methods.F, molecular_states.F, pao_env_methods.F,
	  pao_glob_angles_methods.F, pao_l_angles_methods.F,
	  pao_obj_function.F, pao_proj_methods.F, pao_qs_env_methods.F,
	  pao_read_section.F, pw_env_methods.F, pw_grids.F,
	  qmmm_electrostatic_methods.F, qmmm_methods.F,
	  qs_collocate_density.F, qs_core_energies.F, qs_diis.F,
	  qs_environment_methods.F, qs_environment_types.F,
	  qs_ep_methods.F, qs_gapw_densities.F, qs_integrate_potential.F,
	  qs_kpp1_env_methods.F, qs_ks_atom.F, qs_ks_methods.F,
	  qs_ks_qmmm_methods.F, qs_localization.F, qs_neighbor_lists.F,
	  qs_overlap.F, qs_p_env_methods.F, qs_rho0_ggrid.F,
	  qs_rho0_methods.F, qs_rho_atom_methods.F, qs_rho_methods.F,
	  qs_scf.F, qs_tddfpt_eigensolver.F, qs_tddfpt_module.F,
	  qs_tddfpt_types.F, qs_tddfpt_utils.F, qs_vxc_atom.F,
	  qs_wf_history_methods.F, structure_types.F: more target mess:
	  qs_env made a pointer in get_qs_env ...

2004-08-19 16:31  vondele

	* [r2753] environment.F: TARGET mess fix 1

2004-08-19 16:30  vondele

	* [r2752] qs_ks_methods.F: comment typo

2004-08-19 09:42  tlaino

	* [r2750] qmmm_gaussian_init.F: Bug Fix for non gaussian QM/MM
	  coupling..

2004-08-18 20:03  vondele

	* [r2749] cp2k_runs.F: serious bug fix ;-) continue after doing
	  nothing

2004-08-18 16:52  fawzi

	* [r2748] OBJECTDEFS: adding enumeration and cp2k input

2004-08-18 16:52  fawzi

	* [r2747] cp2k_runs.F: adding commented out test on new parser

2004-08-18 16:51  fawzi

	* [r2746] input_cp2k.F, input_enumeration_types.F,
	  input_keyword_types.F, input_parsing.F, input_section_types.F,
	  input_val_types.F: making new input work, adding enumeration, and
	  cp2k input

2004-08-18 16:48  fawzi

	* [r2745] cp_linked_list_3d_r.F,
	  cp_linked_list__nametype1_.template, cp_linked_list_char.F,
	  cp_linked_list_fm.F, cp_linked_list_int.F,
	  cp_linked_list_int_ptr.F, cp_linked_list_logical.F,
	  cp_linked_list_pw.F, cp_linked_list_real.F, cp_linked_list_rs.F,
	  cp_linked_list_sm.F, cp_linked_list_val.F,
	  cp_linked_list_xc_deriv.F, cp_parser.F: fixing bug in to_array

2004-08-18 08:28  jgh

	* [r2744] OBJECTDEFS, atomic_kind_types.F, basis_set_types.F,
	  periodic_table.F, qs_environment.F, semi_empirical_parameters.F,
	  semi_empirical_types.F, semi_empirical_utils.F, sto_ng.F: Update
	  of semi-empirical code (input only at the moment)

2004-08-18 07:51  marcella

	* [r2742] hartree_local_2centers.F, hartree_local_3centers.F,
	  hartree_local_methods.F, paw_proj_set_types.F,
	  qs_all_potential.F, qs_grid_atom.F, qs_ks_atom.F,
	  qs_oce_methods.F, qs_rho0_methods.F, qs_rho0_types.F,
	  qs_rho_atom_methods.F: GAPW : some more fixing

2004-08-17 07:13  tchassai

	* [r2741] xc.F: - 2nd derivatives of GGA's now work.

2004-08-15 14:48  mcgrath

	* [r2740] mc_moves.F: possibly a reversed negative sign

2004-08-14 08:45  krack

	* [r2739] md_run.F: temperature control again enabled

2004-08-13 17:12  mcgrath

	* [r2738] mc_ge_moves.F: trying again...

2004-08-13 17:08  mcgrath

	* [r2737] mc_ge_moves.F, mc_moves.F: writing out more coordinates
	  for diagnostics

2004-08-13 16:43  mcgrath

	* [r2736] mc_moves.F: diagnostic stuff

2004-08-13 16:17  mcgrath

	* [r2735] mc_control.F: forgot something

2004-08-13 15:46  mcgrath

	* [r2734] mc_control.F: Can't build locally, so I may have to do a
	  couple of these...

2004-08-13 15:44  mcgrath

	* [r2733] mc_control.F: jumble random numbers to prevent problems
	  in short runs

2004-08-12 18:04  tlaino

	* [r2732] qmmm_electrostatic_methods.F, qmmm_gaussian_init.F,
	  qmmm_gaussian_types.F, qmmm_init.F, qmmm_methods.F, qmmm_types.F:
	  1) Switching to Spline interpolator (Default) (N.B.: This will
	  change the result of the
	  H2O-qmmm-gauss.inp in QS/regtest.. sorry)
	  2) Bug Fix in GAussian LongRange Part
	  3) Optimizing the collocation of the LongRange Part.

2004-08-12 07:43  tlaino

	* [r2731] qmmm_electrostatic_methods.F, qmmm_methods.F: RealSpace
	  Spline Interpolator to evaluate QM/MM derivatives. tlaino.

2004-08-11 21:51  marcella

	* [r2729] atomic_kind_types.F, hartree_local_2centers.F,
	  hartree_local_methods.F, qs_local_rho_types.F, qs_rho0_ggrid.F,
	  qs_rho0_methods.F, qs_rho0_types.F, qs_rho_atom_methods.F,
	  qs_rho_atom_types.F: GAPW : analytic integrals for the local, one
	  center, hartree terms

2004-08-11 15:21  fawzi

	* [r2728] pw_spline_utils.F: * removed methods with more than 2
	  readstreams
	  * fixed pw_project_sp3 (still wrong boundary)

2004-08-11 13:33  fawzi

	* [r2727] whittaker.F: moving declaration of n before using it in
	  dimension(n).

2004-08-11 12:48  fawzi

	* [r2726] qmmm_electrostatic_methods.F: adding forgotten use

2004-08-11 11:55  jgh

	* [r2725] OBJECTDEFS, mathconstants.F, mathlib.F, whittaker.F:
	  Analytic integrals for Coulomb potential

2004-08-11 10:00  fawzi

	* [r2724] qmmm_electrostatic_methods.F: call to new spline
	  interpolator.

2004-08-11 09:58  fawzi

	* [r2723] pw_spline_utils.F: spline interpolation (with wrong
	  border).

2004-08-11 09:55  fawzi

	* [r2722] pw_grids.F: removing duplicate duplicate ;)

2004-08-11 09:52  fawzi

	* [r2721] pw_types.F: adding scale to sumup

2004-08-11 09:51  fawzi

	* [r2720] pw_grids.F: adding first (non parallel) version of
	  pw_grid_duplicate

2004-08-10 00:00  ikuo

	* [r2718] kg_environment.F, qmmm_electrostatic_methods.F,
	  qmmm_pw_grid.F, qs_rho0_ggrid.F: Cleanup for DEC

2004-08-09 21:54  marcella

	* [r2717] OBJECTDEFS, ai_coulomb.F, ai_verfc.F, cp_control_types.F,
	  cp_control_utils.F, hartree_local_2centers.F,
	  hartree_local_3centers.F, print_key_types.F, qs_all_potential.F,
	  qs_core_hamiltonian.F, qs_force.F, qs_force_types.F,
	  qs_ks_atom.F, qs_local_rho_types.F, qs_rho0_methods.F,
	  qs_rho_atom_methods.F: GAPW : all electron potential

2004-08-09 15:14  vondele

	* [r2715] preconditioner.F, qs_mo_methods.F, qs_ot_minimizer.F,
	  qs_ot_scf.F, qs_scf_post.F: further updating and cleaning for OT
	  and occupation

2004-08-09 13:10  tlaino

	* [r2713] qmmm_gaussian_input.F: Bug fix for intel ifort compiler.
	  teo.

2004-08-09 08:55  tlaino

	* [r2712] qmmm_methods.F: Bug Fix for Ar-qmmm.inp in regtest. teo.

2004-08-08 17:26  jgh

	* [r2711] atomic_kind_types.F, cp_control_types.F,
	  cp_control_utils.F, environment.F, external_potential_types.F,
	  fist_environment.F, kg_environment.F, qmmm_input.F,
	  qs_environment.F, simulation_cell.F, xc_functionals.F: Allow for
	  more defaults in the input for potential and basis, plus some
	  trivial changes

2004-08-07 14:42  tlaino

	* [r2709] force_env_methods.F, mm_collocate_potential.F,
	  pw_types.F, qmmm_electrostatic_methods.F, qmmm_methods.F: QM/MM:
	  Fixed Derivatives. Analytical QM/MM derivatives are equal to the
	  numericals
	  both using GRID or GAUSS option. Changed the two tests on QM/MM
	  into the regtest
	  directory. Some cosmetics around. teo.

2004-08-06 15:09  vondele

	* [r2708] qs_ot.F, qs_ot_eigensolver.F, qs_ot_minimizer.F,
	  qs_ot_scf.F, qs_scf.F: Initial commit for OT with non-equivalent
	  occupied orbs. Still experimental

2004-08-05 21:35  marcella

	* [r2707] ai_coulomb.F, hartree_local_3centers.F,
	  hartree_local_methods.F, qs_rho0_methods.F,
	  qs_rho_atom_methods.F: GAPW : fix

2004-08-05 07:29  vondele

	* [r2705] qs_localization.F: bug fix

2004-08-04 19:23  marcella

	* [r2704] ai_coulomb.F, atomic_kind_types.F,
	  hartree_local_2centers.F, hartree_local_3centers.F,
	  hartree_local_methods.F, hartree_local_types.F,
	  paw_proj_set_types.F, qs_core_hamiltonian.F, qs_grid_atom.F,
	  qs_interactions.F, qs_local_rho_types.F, qs_oce_methods.F,
	  qs_oce_types.F, qs_rho0_ggrid.F, qs_rho0_methods.F,
	  qs_rho0_types.F, qs_rho_atom_methods.F, qs_rho_atom_types.F,
	  soft_basis_set.F: GAPW : some error fixing

2004-08-04 14:55  vondele

	* [r2703] qs_scf_post.F: fix

2004-08-04 13:14  vondele

	* [r2702] qs_localization.F: write molecular dipoles

2004-08-03 20:46  tlaino

	* [r2701] kinds.F, qmmm_input.F: Deleting the "newline" kind,
	  getting compilation problems with NAG on G5
	  (Fawzi suggestion)

2004-08-03 20:09  tlaino

	* [r2700] OBJECTDEFS, mm_collocate_potential.F, pw_pool_types.F,
	  pw_types.F, qmmm_electrostatic_methods.F, qmmm_init.F,
	  qmmm_methods.F, qmmm_pw_grid.F, qmmm_types.F,
	  realspace_grid_types.F: More on QM/MM stuff. Using pw_type
	  instead of realspace_grid_type in QM/MM.

2004-08-03 15:06  tlaino

	* [r2699] pw_grids.F: Introducing the routine pw_grid_duplicate. It
	  is not general and it will
	  need some more work to generalize it further.

2004-08-02 17:53  jgh

	* [r2698] kg_scf.F, kg_scf_types.F: new files for KG

2004-08-02 17:31  jgh

	* [r2697] OBJECTDEFS, kg_energy.F, kg_energy_utils.F,
	  kg_environment.F, kg_environment_types.F, kg_neighbor_lists.F,
	  kg_rho_methods.F, qs_neighbor_lists.F: Intermediate update for
	  KG_GPW method

2004-08-02 11:16  vondele

	* [r2696] cp2k_runs.F: remove unused variables

2004-08-01 12:03  vondele

	* [r2695] fist_md.F, pao_obj_function.F, pao_proj_methods.F,
	  pao_qs_env_methods.F, qs_core_hamiltonian.F, qs_diis.F,
	  qs_environment.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_ep_methods.F, qs_force.F,
	  qs_kpp1_env_methods.F, qs_ks_methods.F, qs_localization.F,
	  qs_overlap.F, qs_p_env_methods.F, qs_rho_methods.F, qs_scf.F,
	  qs_scf_post.F, qs_tddfpt_eigensolver.F, qs_tddfpt_utils.F,
	  qs_wf_history_methods.F: renamed qs_env variables c,k,s,h in mos,
	  matrix_ks,matrix_s,matrix_h to make finding these in the code
	  easier

2004-07-31 18:33  vondele

	* [r2693] qs_environment.F, qs_mo_methods.F, qs_mo_types.F,
	  qs_scf.F, qs_scf_post.F, scf_control_types.F: add (unoccupied)
	  MOs to a calculation (use with care for now)

2004-07-30 16:48  vondele

	* [r2692] qs_scf_post.F: added ssquare

2004-07-30 16:09  vondele

	* [r2691] extended_system_dynamics.F: minor bug fix

2004-07-29 07:41  vondele

	* [r2690] dump.F: bug fix : only write on the node that opened the
	  file

2004-07-28 21:43  vondele

	* [r2689] memory_utilities.F: minor stuff (copy only needed part)

2004-07-28 16:19  ikuo

	* [r2688] mm_collocate_potential.F, pw_spline_utils.F: Remove extra
	  USE statement and missing openmp variable.

2004-07-28 12:48  vondele

	* [r2687] nhc.F: small fix

2004-07-27 15:48  tlaino

	* [r2686] mm_collocate_potential.F: Bug Fix.

2004-07-27 11:55  tlaino

	* [r2685] qmmm_electrostatic_methods.F, qmmm_gaussian_types.F:
	  Introducing Long range QM/MM coupling.

2004-07-27 06:31  tlaino

	* [r2684] pw_spline_utils.F: Compilation bug fix.

2004-07-27 00:24  fawzi

	* [r2683] pw_spline_utils.F: spline3 multigrid interpolation.

2004-07-25 16:41  tlaino

	* [r2682] kinds.F, qmmm_input.F: Joost's suggestion to treat the
	  carriage return character... It should work now!

2004-07-25 15:30  tlaino

	* [r2681] mm_collocate_potential.F: Checking bounds of collocation.
	  Don't waste any time if the collocation is out of the QM cube.
	  teo

2004-07-25 14:13  vondele

	* [r2680] qs_ot.F, qs_ot_eigensolver.F, qs_ot_minimizer.F,
	  qs_ot_scf.F: added safer_diis as an OT option

2004-07-25 14:12  tlaino

	* [r2679] qmmm_electrostatic_methods.F: fixing routine name. teo.

2004-07-25 14:06  tlaino

	* [r2678] qmmm_electrostatic_methods.F, qmmm_methods.F: fixing
	  timeset and timestop. teo.

2004-07-25 13:41  tlaino

	* [r2677] qmmm_electrostatic_methods.F: bug fix. teo.

2004-07-25 13:25  tlaino

	* [r2675] OBJECTDEFS, force_env_methods.F,
	  mm_collocate_potential.F, qmmm_electrostatic_methods.F,
	  qmmm_gaussian_init.F, qmmm_gaussian_input.F,
	  qmmm_gaussian_types.F, qmmm_init.F, qmmm_methods.F, qmmm_types.F,
	  qs_ks_qmmm_methods.F, qs_ks_qmmm_types.F: More Stuff on QM/MM.
	  eheheh... ;-)

2004-07-25 13:19  tlaino

	* [r2674] qs_rho0_ggrid.F: Relating OMP: Ok I checked this routine
	  but it's not my stuff.
	  I guess it should be correct.

2004-07-25 13:17  tlaino

	* [r2673] environment.F, global_types.F, print_key_types.F:
	  Introduced keyword to dump the qm/mm electrostatic potential on
	  file with a cube format.
	  Introduced a new input file MM_POTENTIAL to read the gaussian
	  expansion of the
	  MM electrostatic potential. teo.

2004-07-25 13:13  tlaino

	* [r2672] realspace_grid_types.F: New routines to interpolate
	  functions and densities between multigrds. First
	  Order algorithm without PBC. teo.

2004-07-25 13:12  tlaino

	* [r2671] lib/grid_fast.F: New routines to collocate and/or
	  integrate gaussians without PBC. teo.

2004-07-23 07:49  vondele

	* [r2670] qmmm_methods.F: another OMP fix for intel 7.1

2004-07-22 22:03  ikuo

	* [r2669] qmmm_electrostatic_methods.F, qmmm_methods.F,
	  qs_collocate_density.F, qs_core_hamiltonian.F, qs_rho0_ggrid.F:
	  Some more OpenMP stuff to get intel 8.0 compiler to work.

2004-07-22 00:02  cjmundy

	* [r2668] qmmm_electrostatic_methods.F, qmmm_methods.F,
	  qs_rho0_ggrid.F: Fixing OMP declarations.
	  Teo, please do in src
	  grep "CHECK TEO" *.F
	  to make sure all is okay

2004-07-21 22:56  cjmundy

	* [r2667] md_energies.F: bug fix

2004-07-21 17:22  cjmundy

	* [r2666] extended_system_dynamics.F: cleanup

2004-07-21 17:20  cjmundy

	* [r2665] atoms_input.F, dump.F, md_energies.F: Parrallel
	  Thermostats with Parallel restarts.

2004-07-21 14:45  jgh

	* [r2664] OBJECTDEFS, basis_set_types.F, sto_ng.F: More routines
	  for STO basis set handling

2004-07-20 11:49  vondele

	* [r2662] integrator.F, md.F, md_conserved_quantities.F, nhc.F,
	  velocity_verlet_control.F: added an integrator for a simple
	  isokinetic ensemble

2004-07-19 18:54  vondele

	* [r2661] cp_control_types.F, cp_control_utils.F: back to a pgf90
	  compatible state

2004-07-19 18:32  ikuo

	* [r2660] dump.F: Fix for nve div 0 problem.

2004-07-19 14:06  vondele

	* [r2659] mulliken.F: shorten name:
	  restraint_functional_deriv_check

2004-07-18 23:14  ikuo

	* [r2658] dump.F: blah blah...

2004-07-18 05:53  cjmundy

	* [r2657] dump.F: Blah

2004-07-18 04:54  cjmundy

	* [r2655] atoms_input.F, dump.F, extended_system_dynamics.F,
	  integrator.F: Towards working parallel thermostats with restart.
	  Almost there

2004-07-16 08:08  vondele

	* [r2654] nhc.F: fix : NULLIFY before use

2004-07-16 00:38  cjmundy

	* [r2653] atoms_input.F, constraint.F, dgs.F, dump.F,
	  ewald_pw_types.F, extended_system_dynamics.F,
	  extended_system_initialize.F, extended_system_types.F,
	  external_potential_types.F, input_section_types.F, integrator.F,
	  md_energies.F, md_run.F, nhc.F, qs_neighbor_list_types.F:
	  Parallel thermostats work. What a pain.
	  No restart capability. This will be
	  done tomorrow. I think I messed up
	  Joost's formating in md_energies.F
	  ONLY for the E-E0. The rest is
	  fine.

2004-07-15 18:08  ikuo

	* [r2652] topology_util.F: Bug Fixes...

2004-07-15 17:06  ikuo

	* [r2651] topology_util.F: Bug fix...

2004-07-15 16:52  vondele

	* [r2650] cntl_input.F: cosmetics for printout

2004-07-15 08:23  vondele

	* [r2649] mulliken.F: added numerical routine to check the
	  derivative.

2004-07-12 22:04  mcgrath

	* [r2648] mc_coordinates.F: one last commit to make life easy for
	  Will

2004-07-10 15:26  vondele

	* [r2647] cp_control_types.F, cp_control_utils.F, mulliken.F,
	  qs_force.F, qs_ks_methods.F: added a way to give additional input

2004-07-09 21:17  mcgrath

	* [r2646] mc_ensembles.F, mc_ge_moves.F, mc_misc.F, mc_types.F:
	  making sure everything is up to date before I leave

2004-07-09 19:37  fawzi

	* [r2645] cp_random_methods.F, cp_random_types.F: sample interface
	  for random number generator.

2004-07-08 16:06  fawzi

	* [r2642] qs_kpp1_env_methods.F: last bugfix before going home ;)

2004-07-08 15:38  tchassai

	* [r2641] qs_kpp1_env_methods.F, xc.F: - cleanup of the code
	  - little bugfix for GGA

2004-07-08 15:25  tchassai

	* [r2640] qs_kpp1_env_methods.F, xc.F: bugfix

2004-07-08 14:15  tchassai

	* [r2639] qs_kpp1_env_methods.F, xc.F: - Running version (on pgi)
	  of the 2nd derivative with the new functionals.

2004-07-08 12:28  tchassai

	* [r2638] qs_kpp1_env_methods.F, qs_kpp1_env_types.F, xc.F: - New
	  functionals for 2nd derivatives

2004-07-08 08:21  tchassai

	* [r2636] qs_kpp1_env_methods.F, xc.F: - further development
	  towards new functionals

2004-07-08 08:21  tchassai

	* [r2635] qs_tddfpt_module.F: - res_etype change

2004-07-08 08:19  tchassai

	* [r2634] cp_control_types.F, cp_control_utils.F: - shortened the
	  field "restricted_excitations_type" to res_etype as it
	  was really too long.

2004-07-08 07:25  tchassai

	* [r2633] qs_kpp1_env_methods.F, xc.F: - Further work to use the
	  new functionals in the 2nd derivative.

2004-07-08 01:15  mcgrath

	* [r2632] mc_coordinates.F, mc_ge_moves.F, mc_misc.F, mc_moves.F,
	  mc_types.F: had a random number call in the wrong place...amazing
	  how much that can screw things up

2004-07-07 06:52  tchassai

	* [r2631] qs_kpp1_env_methods.F: Fix minor bug.

2004-07-07 01:26  mcgrath

	* [r2630] mc_ge_moves.F: added a couple checking lines

2004-07-06 23:17  mcgrath

	* [r2629] mc_misc.F: change the USE statements so it doesn't
	  complain

2004-07-06 23:15  mcgrath

	* [r2628] mc_control.F, mc_coordinates.F, mc_ensembles.F,
	  mc_ge_moves.F, mc_misc.F, mc_moves.F, mc_types.F: some bug fixes,
	  some different ways of doing things

2004-07-06 20:59  marcella

	* [r2627] OBJECTDEFS, ai_coulomb.F, hartree_local_2centers.F,
	  hartree_local_3centers.F, hartree_local_types.F,
	  qs_energy_types.F, qs_environment_types.F, qs_force.F,
	  qs_force_types.F, qs_ks_atom.F, qs_ks_methods.F,
	  qs_local_rho_types.F, qs_neighbor_lists.F, qs_oce_methods.F,
	  qs_rho0_ggrid.F, qs_rho0_types.F: GAPW : local hartree 2-centers
	  integrals

2004-07-06 15:22  tchassai

	* [r2626] qs_kpp1_env_methods.F, xc_rho_set_types.F: -
	  xc_rho_set_types: changed xc_rho_set_update to be able to compute
	  the necessary rho's independently of dft_control%nspins (we need
	  this for singlet and triplet excitations)
	  - qs_kpp1_env_methods.F: Added the computation of the epsilon_xc
	  derivatives. Need to put them together to create the pot now.

2004-07-06 14:01  vondele

	* [r2625] cp_control_types.F, cp_control_utils.F, mulliken.F,
	  qs_energy_types.F, qs_force.F, qs_kpp1_env_methods.F,
	  qs_ks_methods.F, qs_scf.F, qs_scf_post.F: rewrite of the mulliken
	  charge routines, increased efficiency
	  some cleaning
	  added the possibility for restraints

2004-07-06 11:53  vondele

	* [r2624] md_energies.F: a few more digits for the output

2004-07-05 15:36  tchassai

	* [r2623] qs_kpp1_env_methods.F, xc.F: Working towards getting
	  TDDFT to work with GGA's.

2004-07-02 20:27  mcgrath

	* [r2622] mc_ge_moves.F: whoops...forgot a stop statement

2004-07-02 18:21  mcgrath

	* [r2621] mc_ensembles.F: caught a small bug

2004-06-30 16:17  marcella

	* [r2620] ai_coulomb.F, basis_set_types.F,
	  hartree_local_3centers.F, hartree_local_types.F: GAPW: some
	  fixing

2004-06-30 09:22  marcella

	* [r2619] OBJECTDEFS, ai_coulomb.F, hartree_local_3centers.F,
	  hartree_local_methods.F, hartree_local_types.F,
	  qs_core_hamiltonian.F, qs_energy_types.F, qs_environment.F,
	  qs_environment_types.F, qs_force.F, qs_force_types.F,
	  qs_ks_atom.F, qs_ks_methods.F, qs_neighbor_lists.F,
	  qs_oce_methods.F, qs_oce_types.F, qs_rho0_ggrid.F,
	  qs_rho0_methods.F, qs_rho0_types.F, qs_rho_atom_methods.F: GAPW :
	  hartree local terms : 3 centers integrals

2004-06-29 16:24  ikuo

	* [r2618] topology_util.F: Yet another bug fix...

2004-06-29 13:07  tchassai

	* [r2617] qs_tddfpt_eigensolver.F, qs_tddfpt_utils.F: - Fixed a bug
	  in the orthoganalization
	  - Implemented preconditioner for the Davdison method. Doesn't
	  seem to improve
	  much.

2004-06-29 08:55  vondele

	* [r2616] gaussian_gridlevels.F: change format for printout

2004-06-29 01:00  ikuo

	* [r2615] topology_util.F: Bug Fix...

2004-06-27 09:42  vondele

	* [r2613] distribution_2d_types.F: change output to avoid very long
	  lines

2004-06-25 14:41  vondele

	* [r2612] qs_tddfpt_eigensolver.F: fix compilation

2004-06-25 14:35  fawzi

	* [r2611] input_section_types.F, input_val_types.F: fixing
	  character length mismatch for pgi

2004-06-25 13:54  fawzi

	* [r2609] colvar.F, metadynamics.F, metadynamics_types.F: *
	  reflective wall
	  * new structure for collective variables: only the derivative
	  with respect
	  * to atomic positions is now computed in colvar.F
	  [alessandro & fawzi]

2004-06-25 13:03  tchassai

	* [r2607] qs_tddfpt_eigensolver.F, qs_tddfpt_module.F,
	  qs_tddfpt_utils.F: Major rehaul of the code:
	  - Fixed memory leaks
	  - support for Davidson/Lanczos method
	  - now works with or without computing the inverse of S
	  - Some cleanup

2004-06-25 13:01  tchassai

	* [r2606] cp_control_types.F, cp_control_utils.F: Added new keys to
	  the tddfpt control
	  - diag_method : davidson|lanczos
	  - invert_s : compute the inverse of the overlap matrix to
	  get faster convergence in tddfpt

2004-06-25 11:14  tlaino

	* [r2605] OBJECTDEFS, force_env_methods.F,
	  qmmm_electrostatic_methods.F, qmmm_init.F, qmmm_input.F,
	  qmmm_methods.F, qmmm_types.F, qs_ks_methods.F,
	  qs_ks_qmmm_methods.F, qs_ks_qmmm_types.F: 1) Some cleaning and
	  reorganization of depencies
	  2) Preliminary version of a new QM/MM interface: Collocating
	  Gaussian Functions Fitting Coulomb Potential. Energy and
	  derivatives. Still to debug.

2004-06-25 10:36  fawzi

	* [r2604] OBJECTDEFS: adding linked lists, and input types

2004-06-25 10:35  fawzi

	* [r2603] input_file_types.F, input_keyword_types.F,
	  input_parsing.F, input_section_types.F, input_val_types.F: adding
	  new input types.

2004-06-25 10:34  fawzi

	* [r2602] message_passing.F: adding MPI_COMM_SELF, cosmetics
	  (unused vars)

2004-06-25 10:33  fawzi

	* [r2601] timings.F: removing write_cputime to diminish the
	  dependencies

2004-06-25 10:32  fawzi

	* [r2600] qs_scf_post.F: removing unused var

2004-06-25 10:32  fawzi

	* [r2599] qs_parser.F: adding parameter to variables

2004-06-25 10:31  fawzi

	* [r2598] kg_environment.F, qs_environment.F,
	  qs_environment_types.F: removed obsolete types from set_qs_env

2004-06-25 10:29  fawzi

	* [r2597] greens_fn.F, greens_fns.F: fixed leak, bugfix
	  (influence_function)

2004-06-25 10:27  fawzi

	* [r2596] print_key_types.F: moved print_keys here from
	  global_types to diminish the dependencies.

2004-06-25 10:26  fawzi

	* [r2595] global_types.F: moved print_keys to print_key_types,
	  added cp_para_env_from_globenv, prepared to add input_file

2004-06-25 10:23  fawzi

	* [r2594] force_env_methods.F: removed unused variables

2004-06-25 10:23  fawzi

	* [r2593] cp_parser.F: new parser based on qs_parser, but without
	  global variables, and able to fail without stopping the program.

2004-06-25 10:21  fawzi

	* [r2592] cp_para_env.F: diminished dependency, moved
	  cp_para_env_from_globenv to global_types

2004-06-25 10:19  fawzi

	* [r2591] cp_error_handling.F: diminished dependency of
	  cp_error_handling, cp_synchronize_error

2004-06-25 10:17  fawzi

	* [r2590] cp_log_handling.F: dimished dependency of logger, added
	  open_file, close_file

2004-06-25 10:15  fawzi

	* [r2589] cp_linked_list_3d_r.F,
	  cp_linked_list__nametype1_.instantiation,
	  cp_linked_list__nametype1_.template, cp_linked_list_char.F,
	  cp_linked_list_fm.F, cp_linked_list_int.F,
	  cp_linked_list_int_ptr.F, cp_linked_list_logical.F,
	  cp_linked_list_pw.F, cp_linked_list_real.F, cp_linked_list_rs.F,
	  cp_linked_list_sm.F, cp_linked_list_val.F,
	  cp_linked_list_xc_deriv.F: * removed %initialized
	  * generic cp_to_array
	  * some cleaning
	  * added char,logical,real and val lists
	  * added *_p_type

2004-06-25 10:11  fawzi

	* [r2588] cp_fm_struct.F, cp_fm_types.F: removed some unused vars,
	  synopsys, not yet clean :(

2004-06-25 10:09  fawzi

	* [r2587] cp_array__nametype1__utils.template, cp_array_i_utils.F,
	  cp_array_logical_utils.F, cp_array_r_utils.F: cleaning away
	  unused vars.

2004-06-25 10:05  fawzi

	* [r2586] checkpoint_handler.F: moved write cputime to thi module
	  (to diminish the dependency of the timings module)

2004-06-24 16:17  gtb

	* [r2584] OBJECTDEFS, convert_units.F, kg_core.F, kg_energy.F,
	  kg_energy_types.F, kg_environment.F, kg_environment_types.F,
	  kg_force.F, kg_intra.F, kg_neighbor_lists.F, qs_neighbor_lists.F:
	  Rewritten to use the new exclusion lists, now works also for
	  rigid molecules
	  (only simple kg!)

2004-06-24 15:08  jgh

	* [r2581] sto_ng.F: STO-nG coefficients, for later use

2004-06-24 10:28  vondele

	* [r2578] force_env_types.F: bug fix (qmmm) : only ask components
	  needed (II)

2004-06-24 09:54  vondele

	* [r2577] force_env_types.F: bug fix (qmmm) : only ask the
	  components needed

2004-06-24 09:03  vondele

	* [r2576] pws.F: INTENT(INOUT) fix

2004-06-23 16:36  cjmundy

	* [r2574] dgs.F, ewald_pw_types.F: PME now works in parallel.

2004-06-23 14:36  mcgrath

	* [r2573] mc_ensembles.F, mc_ge_moves.F, mc_misc.F, mc_moves.F,
	  qs_mc.F: things should be working in serial with Intel 8.0, but
	  not parallel yet

2004-06-22 22:42  mcgrath

	* [r2572] qs_mc.F: another bug...not the one I'm looking for,
	  though

2004-06-22 21:44  ikuo

	* [r2571] force_fields.F, topology_pdb.F, topology_types.F,
	  topology_util.F: Bug fixes...

2004-06-22 21:06  cjmundy

	* [r2569] ewald_pw_types.F: Juergs's final bug fix for parallel
	  SPME

2004-06-22 20:38  mcgrath

	* [r2568] mc_ge_moves.F: heh...forgot to remove a write statement

2004-06-22 18:50  mcgrath

	* [r2567] mc_control.F, mc_ge_moves.F: minor bug fix...doesn't
	  really affect anything, but it makes me feel better

2004-06-22 17:27  cjmundy

	* [r2566] qmmm_init.F, qmmm_input.F: Redundant declaration

2004-06-22 17:08  cjmundy

	* [r2565] fist_nonbond_force.F: Bug fix

2004-06-22 14:27  krack

	* [r2563] md.F, md_energies.F, md_run.F, particle_types.F: fixed
	  atoms constraint for MD

2004-06-22 10:07  tlaino

	* [r2561] OBJECTDEFS, force_env_methods.F,
	  qmmm_electrostatic_methods.F, qmmm_init.F, qmmm_input.F,
	  qmmm_types.F, qs_ks_methods.F, qs_scf.F: QM/MM Interface with
	  Fist Completed! Now charges and core radius are set in the proper
	  way.
	  Splitted and rewritten with the Joost fashion the qmmm_input
	  section..
	  Modified the QM/MM tests in QS/regtest:
	  1) Ar-qmmm.inp : 2 Ar atoms around an hundread of Ar MM atoms
	  (JUST MECHANICAL COUPLING)
	  2) H2O-qmmm.inp: 1 QM water molecule + 2 MM water molecule
	  (ELECTROSTATIC COUPLING)
	  Some cleaning around. (teo)

2004-06-22 04:01  cjmundy

	* [r2560] constraint.F: bug fix

2004-06-22 00:36  ikuo

	* [r2559] force_fields.F, topology_psf.F, topology_types.F,
	  topology_util.F: Ready to try out alpha helix with Fist...

2004-06-21 20:44  cjmundy

	* [r2557] constraint.F, fist_force.F, integrator.F: SPME/PME works
	  in parallel

2004-06-21 04:28  cjmundy

	* [r2556] constraint.F, fist_force.F, integrator.F, md.F, pme.F,
	  spme.F: Juerg's bug fix for parallel spme/pme.
	  However, still needs some work. The
	  forces are not being added up correctly.
	  rattle_3x3 was buggy. Now fixed

2004-06-20 17:32  krack

	* [r2555] bfgs_optimizer.F, gopt_f_types.F, md.F, md_run.F,
	  particle_types.F, qs_force.F: fix atom constraint for GEO_OPT and
	  MD

2004-06-19 17:27  cjmundy

	* [r2553] greens_fn.F, greens_fns.F: spme works again. Fawzi, make
	  sure
	  what I did was okay.

2004-06-19 06:01  ikuo

	* [r2552] topology_types.F, topology_util.F: Last set of utils
	  needed for force field...

2004-06-19 04:24  cjmundy

	* [r2551] ewald_environment_types.F, fist_force.F,
	  fist_neighbor_list_control.F, fist_nonbond_force.F,
	  md_energies.F: Slow Ewald works in parallel.
	  neighbor lists updates for FIST
	  only printed when print_level > medium.
	  Cleaned up parallel output.

2004-06-18 16:20  tlaino

	* [r2550] pair_potential.F: Bug fix for NAG compiler. water.inp now
	  works on NAG!

2004-06-18 12:39  tlaino

	* [r2549] topology_util.F: Fixing bug! Argon108 didn't work
	  anymore..

2004-06-18 09:28  fawzi

	* [r2548] cp2k_runs.F, cp_keywords.F, fist_md.F, force_env_types.F,
	  machine_aix.F, pw_spline_utils.F, qs_parser.F: restoring old
	  versions of files I wasn't supposed to check in :(

2004-06-18 09:20  fawzi

	* [r2547] cp2k_runs.F, cp_keywords.F, fist_md.F, force_env_types.F,
	  machine_aix.F, mt_util.F, pw_spline_utils.F, qs_parser.F: using
	  the correct bound in parallel

2004-06-18 09:15  fawzi

	* [r2546] qs_scf.F: cosmetics, setting the ks matrix name
	  correctly.

2004-06-17 23:53  ikuo

	* [r2545] force_fields.F, topology.F, topology_input.F,
	  topology_types.F, topology_util.F: Cleaning up of some outputs.

2004-06-17 22:22  cjmundy

	* [r2544] ewald_environment_types.F, fist_neighbor_list_control.F:
	  Fist works in parallel now.
	  Need to test more on both
	  ewald routines (SPME and EWALD).
	  Gotta go now.

2004-06-17 19:18  marcella

	* [r2543] atomic_kind_types.F, hartree_local_methods.F,
	  hartree_local_types.F, kg_density.F, qs_collocate_density.F,
	  qs_force.F, qs_force_types.F, qs_gapw_densities.F,
	  qs_integrate_potential.F, qs_ks_methods.F, qs_local_rho_types.F,
	  qs_rho0_ggrid.F, qs_rho0_methods.F, qs_rho_methods.F, qs_scf.F,
	  qs_wf_history_methods.F: GAPW: some more integrals of rho0_soft
	  on the global grid

2004-06-16 22:42  cjmundy

	* [r2542] ewalds.F: Really, really stupid bug. Now slow ewald works

2004-06-16 17:47  tlaino

	* [r2541] OBJECTDEFS, ewald_pw_methods.F, greens_fn.F,
	  greens_fns.F, kg_rho_methods.F, mt_util.F, pw_env_methods.F,
	  pws.F, qs_ep_methods.F, simulation_cell.F: Preliminary Tuckerman
	  (to debug!) and some fawzi's cell cosmetics

2004-06-16 17:18  ikuo

	* [r2540] topology_util.F: Nullify(elp_potential)

2004-06-16 16:47  cjmundy

	* [r2539] fist_force.F: distributed particles works

2004-06-15 21:33  ikuo

	* [r2534] atomic_kind_types.F, force_fields.F, topology_types.F,
	  topology_util.F: effective charges for fist to test water example

2004-06-15 19:21  cjmundy

	* [r2532] fist_neighbor_list_control.F: bug fix. r_last_update is
	  replicated now

2004-06-15 18:24  ikuo

	* [r2531] topology_util.F: Bug fix for mass.

2004-06-15 17:38  cjmundy

	* [r2530] fist_force.F, fist_neighbor_lists.F, kg_neighbor_lists.F,
	  qs_neighbor_lists.F: debugging exclusion lists. Now works.

2004-06-15 17:20  ikuo

	* [r2529] qmmm_electrostatic_methods.F, qmmm_methods.F,
	  qs_core_hamiltonian.F, qs_rho0_ggrid.F, xc.F, xc_tpss_p.F,
	  xc_tpss_u.F: Commit to get openmp working on ia32 and ia64 with
	  Intel 8.0 compiler

2004-06-15 06:32  cjmundy

	* [r2528] dg_rho0_types.F, ewald_pw_methods.F, ewald_pw_types.F,
	  ewalds.F, fist_force.F, fist_nonbond_force.F, greens_fn.F: Some
	  bug fixes

2004-06-14 18:00  ikuo

	* [r2525] topology_util.F: Potparm bug fix...

2004-06-14 16:08  tlaino

	* [r2522] force_env_methods.F, qmmm_init.F, qs_scf.F,
	  velocity_verlet_control.F: QM/MM coupling Fist to QS.. At the
	  moment just mecanical coupling.. waiting for the mapping of the
	  charges into the topology

2004-06-14 13:25  tlaino

	* [r2521] fist_environment_types.F: fawzi's suggestion..

2004-06-14 12:09  tlaino

	* [r2520] fist_environment.F, fist_environment_types.F,
	  pair_potential.F: Some Bug Fixes for the Argon108 Test. There
	  were uninitialized pointers and unzeroed variables.
	  The problems were discovered under OS/X NAG compiler.

2004-06-14 10:19  marcella

	* [r2519] OBJECTDEFS, hartree_local_methods.F,
	  hartree_local_types.F, paw_proj_set_types.F, qs_charges_types.F,
	  qs_environment.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_gapw_densities.F, qs_grid_atom.F,
	  qs_harmonics_atom.F, qs_ks_methods.F, qs_local_rho_types.F,
	  qs_oce_methods.F, qs_rho0_ggrid.F, qs_rho0_methods.F,
	  qs_rho0_types.F, qs_rho_atom_methods.F: GAPW: rho0 soft on the
	  grid

2004-06-12 19:08  cjmundy

	* [r2517] fist_force.F, fist_intra_force.F, force_field_types.F:
	  Intra routines in, bonds, bends, and torsions. Need
	  to make sure all is mapped in topology.

2004-06-12 00:20  cjmundy

	* [r2516] md.F: Better Nose Defaults

2004-06-10 23:12  cjmundy

	* [r2513] fist_force.F, fist_neighbor_list_control.F,
	  fist_nonbond_env_types.F, force_env_types.F, md_energies.F: Argon
	  108 works!

2004-06-10 17:56  ikuo

	* [r2512] topology_util.F: Bug fix for FIST mass problem.
	  No effect on QS because mass for QS readin at read_atomic_kind

2004-06-10 14:33  ikuo

	* [r2511] force_fields.F: Bug Fix...

2004-06-10 00:45  cjmundy

	* [r2510] convert_units.F, fist_nonbond_env_types.F,
	  fist_nonbond_force.F, force_fields.F, md_energies.F,
	  pair_potential.F: closer

2004-06-09 21:17  ikuo

	* [r2509] particle_types.F: deallocate exclusion list...

2004-06-09 18:45  cjmundy

	* [r2508] distribution_methods.F, fist_environment.F, fist_force.F,
	  fist_neighbor_list_control.F, fist_neighbor_lists.F,
	  fist_nonbond_env_types.F: One step closer to Bernie Alders dream.

2004-06-09 18:34  ikuo

	* [r2507] force_fields.F, topology_util.F: Exclusion list to work
	  for water...

2004-06-09 17:43  mcgrath

	* [r2506] mc_coordinates.F, mc_ge_moves.F, mc_moves.F, qs_mc.F: MC
	  certified leak free by HMD

2004-06-09 16:23  ikuo

	* [r2505] fist_environment.F, topology_util.F: Exculsion list
	  added.

2004-06-09 15:07  fawzi

	* [r2504] md_run.F: reactivated velocity rescale (nve + temp_tol xx
	  in the md section)

2004-06-09 01:44  mcgrath

	* [r2503] mc_ensembles.F, mc_environment_types.F, mc_ge_moves.F,
	  mc_misc.F, qs_mc.F: the results of a day spend debugging...and
	  I'm not done yet

2004-06-08 17:57  cjmundy

	* [r2501] fist_environment.F, fist_environment_types.F,
	  fist_main.F, fist_neighbor_list_control.F: One step closer to
	  1968:

2004-06-08 16:48  ikuo

	* [r2500] ewald_pw_types.F, fist_environment.F, topology_util.F:
	  Bug Fix.

2004-06-08 11:37  vondele

	* [r2499] bfgs_optimizer.F: cosmetic typo

2004-06-08 02:13  mcgrath

	* [r2498] mc_coordinates.F, mc_ge_moves.F: had some more array
	  indices screwed up

2004-06-07 23:24  cjmundy

	* [r2496] ewald_environment_types.F, ewald_pw_types.F: Ewald "NONE"
	  now an option

2004-06-07 20:17  mcgrath

	* [r2494] mc_control.F, mc_coordinates.F, mc_ensembles.F,
	  mc_ge_moves.F, mc_misc.F, mc_move_control.F, mc_moves.F,
	  mc_types.F, qs_mc.F: made mc_par elements private

2004-06-07 20:07  cjmundy

	* [r2493] dg_types.F, ewald_environment_types.F, ewald_pw_types.F:
	  Fawzi and Teos bug fixes... Thanks guys and sorry
	  for the stupid errors.

2004-06-07 16:29  hforbert

	* [r2491] md_run.F: Fixed (hopefully) deallocating force_env_p in
	  qs_mol_dyn1 twice.
	  (gets already deallocated by md_env_release...)

2004-06-07 14:39  vondele

	* [r2490] md_energies.F: bug fix, use defined constant

2004-06-06 21:22  mcgrath

	* [r2489] mc_control.F, mc_coordinates.F, mc_ensembles.F,
	  mc_ge_moves.F, mc_misc.F, mc_moves.F, mc_types.F, qs_mc.F:
	  cleaning up a bunch of things...most notably, I'm in the proccess
	  of making mc_par private
	  and use get_ and set_ routines to access it...I've also stopped
	  accessing cell
	  directly

2004-06-05 21:31  mcgrath

	* [r2487] mc_coordinates.F, mc_ensembles.F, mc_ge_moves.F,
	  mc_misc.F, mc_moves.F: fixed some out of bounds bugs

2004-06-05 20:40  mcgrath

	* [r2486] topology_psf.F: inserted a few more DEALLOCATES to fix a
	  leak in the MC keyword

2004-06-04 21:30  marcella

	* [r2485] atomic_kind_types.F, hartree_local_methods.F,
	  hartree_local_types.F, qs_energy_types.F, qs_ks_atom.F,
	  qs_ks_methods.F, qs_vxc_atom.F: GAPW : local Eh: one center
	  contributions, and 1 center terms in the KS H

2004-06-04 13:33  tlaino

	* [r2484] qmmm_electrostatic_methods.F, qmmm_methods.F,
	  qs_energy_types.F, qs_ks_methods.F: Introduced the nuclear QM/MM
	  contribution to the energy. Some clean-up...

2004-06-04 11:25  tlaino

	* [r2483] force_env_methods.F, qmmm_methods.F: Introducing the
	  forces into the QM/MM. Just for the potential computed on the
	  GRID.

2004-06-04 11:06  fawzi

	* [r2482] atomic_kind_types.F: fixing bug wrt. mass of kinds.

2004-06-03 16:53  tlaino

	* [r2481] force_env_methods.F: Cleaning some structure for
	  evaluation of energy and forces in QM/MM.

2004-06-03 16:11  marcella

	* [r2480] atomic_kind_types.F, hartree_local_methods.F,
	  hartree_local_types.F, qs_harmonics_atom.F, qs_ks_methods.F,
	  qs_local_rho_types.F, qs_rho0_methods.F, qs_rho0_types.F,
	  qs_rho_atom_methods.F, qs_vxc_atom.F: gapw : hartree local, one
	  center integrals

2004-06-03 00:01  ikuo

	* [r2479] ewald_pw_types.F, global_types.F, topology_util.F:
	  Cleanup for DEC.

2004-06-02 19:06  ikuo

	* [r2478] cp2k_runs.F, force_env_types.F: MD-virial patch.

2004-06-02 17:57  tlaino

	* [r2477] force_env_methods.F, qmmm_electrostatic_methods.F,
	  realspace_grid_types.F: Changes:
	  1) Cube -> coherent with coordinates (origin of the cube file in
	  0,0,0)
	  2) Clean-up and fixing bugs in QM/MM

2004-06-02 16:08  jgh

	* [r2476] particle_types.F, topology_util.F: initialize last_atom
	  in molecule type

2004-06-02 16:05  jgh

	* [r2475] gaussian_gridlevels.F, qs_environment_types.F: cosmetics

2004-06-02 16:05  jgh

	* [r2474] molecule_types_new.F: added Last_atom to the molecule
	  type

2004-06-02 14:59  hforbert

	* [r2472] OBJECTDEFS, constraint.F, convert_units.F, cp2k_runs.F,
	  cp_para_types.F, dg_rho0_types.F, dg_rho0s.F, dg_types.F, dgs.F,
	  dump.F, ewald_environment_types.F, ewald_parameters_types.F,
	  ewald_pw_methods.F, ewald_pw_types.F, ewalds.F, fist_debug.F,
	  fist_energy_types.F, fist_environment.F,
	  fist_environment_types.F, fist_force.F, fist_force_numer.F,
	  fist_intra_force.F, fist_main.F, fist_md.F,
	  fist_neighbor_list_control.F, fist_nonbond_env_types.F,
	  fist_nonbond_force.F, force_env_methods.F, force_env_types.F,
	  global_types.F, initialize_molecule_types.F,
	  initialize_pimd_types.F, integrator.F, linklist_control.F,
	  linklist_types.F, linklist_utilities.F, linklist_verlet_list.F,
	  linklists.F, md.F, md_conserved_quantities.F, md_energies.F,
	  md_environment_types.F, md_fist_energies.F, md_kg_energies.F,
	  md_run.F, molecule_types.F, pair_potential.F,
	  pair_potential_types.F, particle_lists.F, pme.F, pw_pool_types.F,
	  qs_main.F, read_ewald.F, read_pimd.F, splines.F, spme.F,
	  topology_gromos.F, velocity_verlet_control.F, virial_types.F:
	  Merge with PIMD branch (classical code hopefully working now)
	  (path integrals
	  themselves will have to wait a bit)
	  There were a couple of files removed, and even more files are not
	  part of the
	  PIMD branch and don't seem to be in use anywhere atm, I left them
	  in, but
	  we should review these.

2004-06-02 12:13  marcella

	* [r2468] hartree_local_methods.F: gapw : hartree local, one center
	  integrals

2004-06-02 09:45  marcella

	* [r2467] hartree_local_types.F, qs_local_rho_types.F: gapw :
	  hartree local, one center integrals

2004-06-02 09:22  marcella

	* [r2466] OBJECTDEFS, atomic_kind_types.F, cp_control_types.F,
	  cp_control_utils.F, hartree_local_methods.F,
	  hartree_local_types.F, qs_environment.F, qs_environment_types.F,
	  qs_grid_atom.F, qs_ks_atom.F, qs_ks_methods.F,
	  qs_local_rho_types.F, qs_rho0_methods.F, qs_rho0_types.F,
	  qs_rho_atom_methods.F, soft_basis_set.F: gapw : hartree local,
	  one center integrals

2004-06-01 15:10  tlaino

	* [r2464] OBJECTDEFS, force_env_methods.F,
	  qmmm_coulomb_potential.F, qmmm_electrostatic_methods.F,
	  qmmm_init.F, simulation_cell.F: few more modification on qmmm:
	  1) translation of the system into the center of the qm cell
	  2) deleted qmmm_coulomb_potential.F -> inserted into
	  qmmm_electrostatic_methods.F

2004-06-01 00:57  mcgrath

	* [r2463] mc_ge_moves.F: Heh...found a small bug already

2004-05-31 22:53  mcgrath

	* [r2462] OBJECTDEFS, mc_control.F, mc_coordinates.F,
	  mc_ensembles.F, mc_ge_moves.F, mc_misc.F, mc_moves.F, mc_types.F:
	  some more MC stuff...I split a file into two in order to
	  distinguish between subroutines a little better

2004-05-30 16:36  jgh

	* [r2461] qs_environment_types.F: Correct bug in set_qs_env
	  introduced with qmmm

2004-05-28 22:08  mcgrath

	* [r2459] mc_ensembles.F, mc_ge_moves.F, mc_misc.F, mc_moves.F,
	  topology.F, topology_input.F, topology_psf.F, topology_util.F: a
	  new topology keyword, specific for MC...and then some cleaning up

2004-05-28 17:37  fawzi

	* [r2455] xc.F, xc_derivatives.F, xc_rho_set_types.F, xc_tpss.F: *
	  lsd version of tpss
	  * ldaCore on rho and ndrho

2004-05-28 17:36  fawzi

	* [r2454] atomic_kind_types.F: modifications to test ldaCore (rho
	  or ndrho)

2004-05-28 14:46  vondele

	* [r2453] cp_control_utils.F: converted &QS input section to the
	  augmented format.

2004-05-28 11:25  vondele

	* [r2450] OBJECTDEFS, cp_keywords.F, scf_control_types.F: Added a
	  searchable list of keywords for a section, introducing a short
	  description.

2004-05-28 00:25  mcgrath

	* [r2449] mc_control.F, qs_mc.F: a couple of minor bug fixes

2004-05-27 16:39  tlaino

	* [r2447] qmmm_electrostatic_methods.F: Bug fix on the QM/MM
	  potential expression.

2004-05-27 09:22  tlaino

	* [r2445] qmmm_electrostatic_methods.F: Fixing an unitialized
	  vector. tlaino.

2004-05-26 21:33  mcgrath

	* [r2444] mc_ensembles.F, mc_ge_moves.F, mc_misc.F, mc_moves.F: bug
	  fix...changed a 1 to an i

2004-05-26 21:22  tlaino

	* [r2443] OBJECTDEFS, force_env_methods.F,
	  qmmm_coulomb_potential.F, qmmm_electrostatic_methods.F,
	  qmmm_init.F, qmmm_methods.F, qmmm_types.F, qs_energy_types.F,
	  qs_environment.F, qs_environment_types.F, qs_ks_methods.F,
	  qs_ks_qmmm_types.F: Added more features on QM/MM :
	  -) ks_qmmm_env
	  -) implemented the analytic electrostatic coupling on the grid
	  -) now you can do an SCF+QM/MM : just energy

2004-05-26 18:40  tlaino

	* [r2441] topology.F, topology_pdb.F: Fix a bug for occupancy and
	  beta.

2004-05-24 13:50  krack

	* [r2435] molecule_kind_types.F: type components torsion_list and
	  ntorsion are now considered

2004-05-24 12:47  vondele

	* [r2434] cp2k_runs.F: dealloc globenv at the end.

2004-05-24 09:36  krack

	* [r2433] cp2k_runs.F, environment.F, gamma.F, qs_environment.F: QS
	  memory leaks removed (missing release of subsys).
	  Explicit deallocate of ftable enabled.

2004-05-23 20:21  vondele

	* [r2426] qs_environment.F: this year also

2004-05-23 16:44  krack

	* [r2425] external_potential_types.F: Do not call
	  init_orbital_pointers with negative l values any longer.

2004-05-23 09:58  tlaino

	* [r2424] qmmm_init.F: Bug fix for qmmm_small_cell on IFC.

2004-05-22 13:42  jgh

	* [r2423] pw_env_methods.F, xc_ke_gga.F, xc_ke_gga_new.F: Correct
	  typo and change comments

2004-05-21 16:57  tlaino

	* [r2421] force_env_methods.F, qmmm_init.F, simulation_cell.F:
	  Enabling two different cell in QM/MM calculations.

2004-05-21 08:46  krack

	* [r2420] cp2k_runs.F, environment.F, mathlib.F,
	  orbital_pointers.F, orbital_transformation_matrices.F: Allow for
	  clean up of the orbital pointers and transformation matrices
	  in order to find the real memory leaks

2004-05-20 16:07  tlaino

	* [r2418] qmmm_init.F, topology_pdb.F: topology_pdb.F : bug fix in
	  PDB format. TER keyword Added!
	  qmmm_init.F : more work to do on qmmm input. Added a Namelist
	  &QMMM &END
	  not properly working yet!

2004-05-19 18:31  fawzi

	* [r2407] cp_control_types.F, cp_control_utils.F, xc.F,
	  xc_rho_set_types.F: * cutoff on tau
	  * better debugging for functional_routine DEBUG

2004-05-19 18:29  fawzi

	* [r2406] xc_tpss.F: fixed numerical problem in TPSS

2004-05-19 01:42  mcgrath

	* [r2404] pw_env_methods.F, qs_kpp1_env_methods.F, qs_ks_methods.F:
	  made cell_ref cleaner...actual bug fix

2004-05-18 21:26  mcgrath

	* [r2403] pw_env_methods.F, qs_kpp1_env_methods.F, qs_ks_methods.F:
	  an ugly fix to get H2O_tddft.inp working...looking into making
	  things nicer

2004-05-18 20:20  mcgrath

	* [r2402] mc_ge_moves.F, mc_misc.F, mc_move_control.F, mc_moves.F:
	  some more MC stuff...bug fixes, mostly

2004-05-18 19:49  mcgrath

	* [r2401] mc_ensembles.F: testing to see if I can commit

2004-05-14 09:05  vondele

	* [r2390] cp_control_utils.F: remove useless printing

2004-05-13 21:00  marcella

	* [r2389] OBJECTDEFS, qs_rho0_methods.F, qs_rho0_types.F: gapw:
	  construction of multipoles and compensation charge densities

2004-05-13 20:57  marcella

	* [r2388] cp_control_types.F, cp_control_utils.F, global_types.F,
	  qs_environment.F, qs_environment_types.F, qs_gapw_densities.F,
	  qs_rho_atom_methods.F, qs_util.F: gapw : construction of
	  multipoles and compensation charge densities

2004-05-12 15:18  fawzi

	* [r2383] coefficient_types.F, pw_pool_types.F: making deallocation
	  of coeff more clean

2004-05-12 13:53  fawzi

	* [r2381] cp2k_runs.F: fixing bug with metadynamics and farming

2004-05-11 08:17  fawzi

	* [r2375] OBJECTDEFS, cp2k_runs.F, environment.F,
	  force_env_methods.F, force_env_types.F, particle_types.F,
	  qmmm_init.F, qmmm_types.F, qs_environment.F, topology_types.F:
	  while waiting for the classical code... introducing the fantatic
	  QM/QM method ;)

2004-05-11 08:05  fawzi

	* [r2374] xc.F, xc_derivatives.F, xc_tpss.F: new version of tpss
	  functional

2004-05-11 08:04  fawzi

	* [r2373] topology.F: release cell instead of dealloc

2004-05-11 08:01  fawzi

	* [r2372] metadynamics.F, metadynamics_types.F: * better handling
	  of files
	  * preparing for parallel runs

2004-05-07 17:18  vondele

	* [r2366] cp_control_utils.F: correct output of commensurate_mgrids

2004-05-06 10:55  vondele

	* [r2363] qs_ot_scf.F: init some variables

2004-05-06 10:22  vondele

	* [r2362] memory_utilities.F: only copy needed part

2004-05-06 09:21  vondele

	* [r2361] cp_control_utils.F, pw_grids.F, xc_functionals.F: bug
	  fixes : avoid undefined variables

2004-05-05 22:00  ikuo

	* [r2360] atoms_input.F, force_fields.F, topology_pdb.F,
	  topology_types.F, topology_util.F: Reorganize
	  topology_parameter_type so its easier to put in force field next.

2004-05-04 19:13  mcgrath

	* [r2359] qs_ks_methods.F, simulation_cell.F: made some changes
	  Fawzi suggested...looks like it's working

2004-05-04 16:14  vondele

	* [r2358] potentials.F, qs_oce_methods.F, topology_util.F, xc.F,
	  xc_functionals.F, xc_rho_set_types.F: minor cleaning

2004-05-04 14:03  fawzi

	* [r2357] xc_optx.F: fixing bug for grad_deriv < 1

2004-05-04 13:22  fawzi

	* [r2356] xc.F: fixing bug in xc_exc_calc

2004-05-04 12:49  fawzi

	* [r2355] qs_environment.F: qs initialization with a different
	  subsys.

2004-05-04 11:59  fawzi

	* [r2354] OBJECTDEFS, coefficient_types.F, cp_control_utils.F,
	  pw_pool_types.F, qs_collocate_density.F, qs_ks_methods.F, xc.F,
	  xc_cs1_new.F, xc_derivative_desc.F, xc_derivatives.F, xc_pade.F,
	  xc_rho_set_types.F, xc_tpss_u.F, xc_tpss_util.F: xc update
	  * activated converted functionals (untested)
	  * metafunctionals (not yet really working)

2004-05-04 11:51  fawzi

	* [r2353] qs_ks_atom.F, qs_oce_methods.F, qs_rho_atom_methods.F:
	  nag mac with optimizations fixes.

2004-05-04 11:48  fawzi

	* [r2352] md_energies.F: xlf on mac with optimizations needs this.

2004-05-04 00:01  ikuo

	* [r2351] force_fields.F, topology.F: Place holder for routine to
	  read force field

2004-05-03 22:06  ikuo

	* [r2350] force_fields.F, pair_potential_types.F, topology.F,
	  topology_input.F, topology_types.F, topology_util.F: More non
	  debuged force field stuff.

2004-05-03 21:47  mcgrath

	* [r2349] simulation_cell.F: quick fix to a problem noted by Fawzi
	  and Joost...I'll keep working on it

2004-05-03 09:57  marcella

	* [r2348] atomic_kind_types.F: gapw: initialization of paw-atom

2004-05-02 19:27  mcgrath

	* [r2347] qs_environment.F, simulation_cell.F: hopefully fixed a
	  memory problem with cell_ref

2004-05-01 22:57  mcgrath

	* [r2346] mc_control.F, mc_ensembles.F, mc_ge_moves.F, mc_misc.F,
	  mc_moves.F, simulation_cell.F: some bug fixes...and a new type of
	  cell for an array of cell types

2004-04-30 14:25  fawzi

	* [r2344] pw_pool_types.F: higher max_cache for lsd

2004-04-30 14:16  fawzi

	* [r2343] pw_pool_types.F: the complex3d vs real3d bug was more
	  done consistently also in create_cr3d :(.

2004-04-29 18:38  mcgrath

	* [r2342] pw_env_methods.F, qs_environment.F,
	  qs_environment_types.F, qs_main.F, simulation_cell.F: added a
	  reference cell, so we can use a cell of a certain size with the
	  number of grid points of a different sized cell

2004-04-29 18:27  mcgrath

	* [r2341] mc_ensembles.F, mc_misc.F, mc_moves.F: bug fixes? yup

2004-04-29 17:27  ikuo

	* [r2340] force_fields.F, topology.F, topology_input.F,
	  topology_pdb.F, topology_util.F: 1.Change syntax for constraints.
	  
	  2.Can enter intra molecular force field parameters in the input
	  file.

2004-04-29 10:06  fawzi

	* [r2338] colvar.F, metadynamics.F, metadynamics_types.F:
	  coordination number collective variable, smaller fixes.

2004-04-28 20:05  marcella

	* [r2337] cp_control_utils.F: gapw

2004-04-28 17:42  marcella

	* [r2336] cp_control_utils.F, qs_core_hamiltonian.F, qs_ks_atom.F,
	  qs_neighbor_list_types.F, qs_oce_methods.F, qs_oce_types.F,
	  qs_rho_atom_methods.F: gapw

2004-04-28 15:45  vondele

	* [r2335] qs_ks_atom.F, qs_oce_methods.F: fixes needed to compile
	  on SUN / NAG

2004-04-28 14:39  marcella

	* [r2334] paw_proj_set_types.F, qs_core_hamiltonian.F,
	  qs_neighbor_list_types.F, qs_oce_methods.F, qs_oce_types.F: gapw

2004-04-28 12:34  marcella

	* [r2333] qs_util.F: *** empty log message ***

2004-04-28 11:48  marcella

	* [r2332] xc_functionals.F: gapw: a couple of routines public

2004-04-28 11:45  marcella

	* [r2331] bfgs_optimizer.F, cp2k_runs.F, dump.F, fist_main.F,
	  force_env_methods.F, force_env_types.F, geo_opt.F,
	  global_types.F, gopt_f_types.F, integrator.F, kg_main.F,
	  mc_control.F, mc_ensembles.F, mc_environment_types.F,
	  mc_ge_moves.F, mc_misc.F, mc_moves.F, md_conserved_quantities.F,
	  md_energies.F, md_environment_types.F, md_run.F, qs_main.F,
	  velocity_verlet_control.F: USE force_env_types instead than
	  force_env_methods when required.

2004-04-28 11:42  marcella

	* [r2330] OBJECTDEFS, atomic_kind_types.F, basis_set_types.F,
	  cp_control_types.F, cp_control_utils.F, environment.F, ewalds.F,
	  orbital_pointers.F, orbital_transformation_matrices.F,
	  particle_types.F, pw_env_methods.F, qs_collocate_density.F,
	  qs_core_hamiltonian.F, qs_environment.F,
	  qs_environment_methods.F, qs_environment_types.F, qs_force.F,
	  qs_force_types.F, qs_interactions.F, qs_ks_methods.F,
	  qs_neighbor_list_types.F, qs_neighbor_lists.F, qs_rho_methods.F,
	  qs_rho_types.F, qs_scf.F, qs_wf_history_methods.F,
	  sparse_matrix_types.F, xc_exchange_gga_new.F,
	  xc_perdew_wang_new.F: gapw : routines that have been modified for
	  the set up of the gapw variables and algorithms

2004-04-28 11:37  marcella

	* [r2329] paw_proj_set_types.F, qs_gapw_densities.F,
	  qs_grid_atom.F, qs_harmonics_atom.F, qs_ks_atom.F,
	  qs_oce_methods.F, qs_oce_types.F, qs_rho_atom_methods.F,
	  qs_rho_atom_types.F, qs_util.F, qs_vxc_atom.F, soft_basis_set.F,
	  xc_atom.F: gapw: routines for the calculations of the local
	  densities and the XCX contributions
	  only partially tested

2004-04-28 08:42  fawzi

	* [r2328] force_env_methods.F: splitted force_env, adding the
	  forgotten file :(.

2004-04-27 21:32  fawzi

	* [r2327] colvar.F, metadynamics.F, metadynamics_types.F: * first
	  version of metodynamics

2004-04-27 21:24  fawzi

	* [r2326] OBJECTDEFS, atomic_kind_list_types.F, bfgs_optimizer.F,
	  cp2k_runs.F, cp_array_i_utils.F, cp_array_logical_utils.F,
	  cp_array_r_utils.F, cp_fm_pool_types.F,
	  cp_lbfgs_optimizer_e_rosen.F, cp_lbfgs_optimizer_gerd_f.F,
	  cp_lbfgs_optimizer_gopt.F, cp_rs_pool_types.F,
	  cp_sll_int_tests.F, dump.F, energy_optimize.F, fist_main.F,
	  force_env_types.F, force_fit.F, geo_opt.F, gopt_f_types.F,
	  integrator.F, kg_main.F, mc_control.F, mc_ensembles.F,
	  mc_environment_types.F, mc_ge_moves.F, mc_misc.F,
	  mc_move_control.F, mc_moves.F, md_conserved_quantities.F,
	  md_energies.F, md_environment_types.F, md_run.F,
	  mol_kind_list_types.F, mol_kind_new_list_types.F,
	  mol_new_list_types.F, mol_struct_list_types.F,
	  particle_list_types.F, qs_main.F, tbmd_module.F,
	  velocity_verlet_control.F: * removed synopsis
	  * first version of metadynamics
	  * force_env_types splitted in force_env_types and
	  force_env_methods (you will likely want to use the latter one)

2004-04-27 20:48  fawzi

	* [r2324] topology_util.F: bond_kind_set was not nullified.

2004-04-27 18:56  ikuo

	* [r2323] topology_types.F: Another bug fix...

2004-04-27 15:47  ikuo

	* [r2322] topology.F: Small bug fix for force field routines...

2004-04-26 21:49  ikuo

	* [r2321] OBJECTDEFS, molecule_kind_types.F, topology.F,
	  topology_input.F, topology_types.F, topology_util.F: Utils needed
	  for force field...

2004-04-25 19:47  mcgrath

	* [r2317] OBJECTDEFS, mc_control.F, mc_ensembles.F,
	  mc_environment_types.F, mc_ge_moves.F, mc_misc.F,
	  mc_move_control.F, mc_moves.F, mc_types.F, qs_mc.F: bug
	  fixes...added a file to hold all types to avoid circular
	  dependencies

2004-04-23 16:09  mcgrath

	* [r2316] atoms_input.F, cp_subsystem_types.F, force_env_types.F,
	  mc_control.F, mc_ensembles.F, mc_ge_moves.F, mc_misc.F,
	  mc_move_control.F, mc_moves.F, qs_mc.F: added a couple types,
	  fixed some bugs

2004-04-21 22:26  ikuo

	* [r2313] topology_input.F, topology_util.F: More small changes for
	  constraints

2004-04-21 16:04  cjmundy

	* [r2312] constraint.F: Should work

2004-04-20 22:26  ikuo

	* [r2310] topology_input.F, topology_util.F: Another small change
	  for constraint

2004-04-20 22:11  ikuo

	* [r2309] constraint.F, topology_input.F, topology_util.F: Almost
	  3x3

2004-04-20 18:36  cjmundy

	* [r2308] constraint.F, integrator.F, molecule_kind_types.F,
	  molecule_types_new.F, real_space_test.F, topology.F,
	  topology_input.F, topology_types.F, topology_util.F: Constraints
	  are almost there

2004-04-20 13:59  fawzi

	* [r2307] atomic_kind_types.F, xc.F, xc_rho_set_types.F:
	  ldaCoreFixes

2004-04-20 12:04  krack

	* [r2306] atoms_input.F: bug fix for scaled_coordinates (no unit
	  conversion necessary, since the cell
	  vectors are already defined in Bohr)

2004-04-19 18:08  fawzi

	* [r2303] xc.F: reactivating fd deriv

2004-04-19 15:02  fawzi

	* [r2302] OBJECTDEFS: added the new version of all the xc
	  functionals.

2004-04-19 15:01  fawzi

	* [r2301] xc.F: omp bug fix

2004-04-19 14:21  fawzi

	* [r2300] atomic_kind_types.F, cp_control_utils.F, qs_force.F,
	  qs_force_types.F, qs_ks_methods.F, xc.F, xc_derivative_desc.F,
	  xc_derivative_types.F, xc_exchange_gga.F,
	  xc_functionals_utilities.F, xc_rho_set_types.F, xc_tpss_p.F,
	  xc_tpss_u.F, xc_xbecke88.F: - first version of ldaCore (still
	  very much in development)
	  - cosmetic changes (kinetic -> tau)
	  - first preparations for energy only xc, and tpss

2004-04-19 14:17  fawzi

	* [r2299] cp_lbfgs_optimizer_e_rosen.F,
	  cp_lbfgs_optimizer_gerd_f.F, cp_lbfgs_optimizer_gopt.F,
	  cp_linked_list_int_ptr.F: cosmetic changes (auto update synopsis)

2004-04-19 14:10  fawzi

	* [r2298] xc_cs1_new.F, xc_exchange_gga_new.F, xc_ke_gga_new.F,
	  xc_lyp_new.F, xc_perdew86_new.F, xc_perdew_wang_new.F,
	  xc_perdew_zunger_new.F, xc_tfw_new.F, xc_thomas_fermi_new.F,
	  xc_vwn_new.F, xc_xalpha_new.F: converted all the functionals to
	  the new interface.

2004-04-16 08:45  vondele

	* [r2297] pw_grids.F: fix out of bounds (ih) of g-vector not found

2004-04-15 16:20  vondele

	* [r2296] dump.F, force_env_types.F, pao_proj_methods.F: further
	  cleaning

2004-04-15 15:34  vondele

	* [r2295] cp_sm_fm_interactions.F: further cleaning

2004-04-15 13:19  vondele

	* [r2294] cp_cfm_diag.F, cp_cfm_types.F, cp_fm_cholesky.F,
	  cp_fm_types.F, cp_lbfgs.F, ewalds.F, md_run.F, pao_env_methods.F,
	  pao_plain_rot_tests.F, pao_types_tests.F, pw_spline_utils.F,
	  qs_environment_methods.F, qs_ep_methods.F, qs_p_env_methods.F,
	  topology_psf.F, xc_rho_set_types.F, xc_xalpha.F: clean some of
	  the never dereferenced pointers away

2004-04-15 13:17  fawzi

	* [r2293] cp_control_types.F, cp_control_utils.F, xc.F: added debug
	  routine for xc that outputs x=0 yz plane of vcx,...
	  Changed smooth cutoff making it inconsistent, but nuerically
	  better (but probably still not useful)

2004-04-14 17:52  fawzi

	* [r2292] pw_pool_types.F, pw_types.F: fixing stupid bug in pw_pool
	  (COMPLEXDATA3D /= REALDATA3D), and making bugtracking of those
	  bugs easier

2004-04-13 22:16  ikuo

	* [r2291] OBJECTDEFS, mol_kind_list_types.F,
	  mol_struct_list_types.F, molecule_types.F: Arghhh.. Can't quite
	  kill these files yet...

2004-04-13 21:50  ikuo

	* [r2290] mol_kind_list_types.F, mol_struct_list_types.F,
	  molecule_types.F, topology_pdb.F, topology_types.F: Replaced with
	  new molecule structures

2004-04-13 21:48  ikuo

	* [r2289] OBJECTDEFS: Removed mol_kind_list_types.o
	  mol_struct_list_types.o molecule_types.o

2004-04-13 15:34  vondele

	* [r2287] fftw_lib.F: fix a bug with the plan being incorrectly
	  freed twice.

2004-04-13 08:13  vondele

	* [r2286] simulation_cell.F: bug fix : initialize cell%p3m

2004-04-12 15:52  vondele

	* [r2285] qs_interactions.F: bug fix : initialize

2004-04-12 15:51  vondele

	* [r2284] qs_core_hamiltonian.F: bug fix : initialize
	  return_t_derivatives

2004-04-09 14:41  fawzi

	* [r2283] pw_pool_types.F: adding max_cache.

2004-04-09 14:41  fawzi

	* [r2282] cp_linked_list_3d_r.F,
	  cp_linked_list__nametype1_.template, cp_linked_list_fm.F,
	  cp_linked_list_int.F, cp_linked_list_int_ptr.F,
	  cp_linked_list_pw.F, cp_linked_list_rs.F, cp_linked_list_sm.F,
	  cp_linked_list_xc_deriv.F: fixing bug in *_get_length

2004-04-09 13:59  fawzi

	* [r2281] cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_e_rosen.F, cp_lbfgs_optimizer_gerd_f.F,
	  cp_lbfgs_optimizer_gopt.F: removing character pointer because of
	  intel compiler 8.0 bug.

2004-04-08 15:42  fawzi

	* [r2280] xc_lyp_new.F: better cutoffing for lsd.

2004-04-08 14:00  fawzi

	* [r2279] xc.F: fixing small leack

2004-04-08 11:20  vondele

	* [r2278] mulliken.F: (mulliken_charges) : fix memory leak

2004-04-07 15:14  vondele

	* [r2274] qs_collocate_density.F, qs_integrate_potential.F: save
	  20% time by multiplying instead of adding for reallocate buffer
	  space

2004-04-07 11:09  fawzi

	* [r2273] cp_control_utils.F: fixing nn50_smooth deriv.

2004-04-06 14:30  vondele

	* [r2271] xc.F, xc_hcth.F, xc_xbecke88.F: triage of the OMP
	  directives

2004-04-06 03:01  fawzi

	* [r2267] xc_tpss_util.F: removing duplicate declaration

2004-04-06 03:00  fawzi

	* [r2266] xc_tpss_p.F, xc_tpss_u.F: wrote interface routines.

2004-04-06 02:59  fawzi

	* [r2265] xc_derivative_desc.F: fixing comments

2004-04-06 02:58  fawzi

	* [r2264] message_passing.F: Commenting out the call to m_abort as
	  I find annying that it always generates a core dump disregarding
	  the shell limits.

2004-04-05 23:32  fawzi

	* [r2263] xc_hcth.F: fixing hcth120 (broken by the too greedy
	  delete of test code).

2004-04-05 19:09  fawzi

	* [r2262] cp_control_types.F, cp_control_utils.F,
	  pw_spline_utils.F, xc.F, xc_rho_set_types.F: added nn50, cosmetic
	  changes.

2004-04-05 19:08  fawzi

	* [r2261] xc_derivatives.F, xc_hcth.F: removing HCTH testing code

2004-04-02 00:00  fawzi

	* [r2260] environment.F: tries to use better file names for local
	  logs

2004-04-01 23:58  fawzi

	* [r2259] xc.F: fixed lsd when there is a deriv wrt. norm_drho.

2004-04-01 23:57  fawzi

	* [r2258] xc_lyp_new.F: don't calculate derivs that arent needed if
	  you ask for 0 and 1. deriv.

2004-04-01 23:56  fawzi

	* [r2257] cp_log_handling.F: addend function to set the filenames
	  (so farming tries to generate more aptly named log files.

2004-04-01 23:54  fawzi

	* [r2256] cp2k_runs.F, farming_types.F, kinds.F: making farming use
	  the project or output_file input strings to generate output
	  files.

2004-04-01 15:13  vondele

	* [r2253] cp_fm_diag.F: more explicit S condition number estimate
	  if CHOLESKY_OFF

2004-03-27 04:15  mcgrath

	* [r2244] mc_control.F, mc_ensembles.F, mc_ge_moves.F, mc_misc.F,
	  mc_move_control.F, mc_moves.F, qs_mc.F: got all the bugs...maybe?
	  hopefully?

2004-03-24 09:42  fawzi

	* [r2243] xc_derivative_desc.F: added the kinetic labels to the
	  documentation.

2004-03-23 12:23  fawzi

	* [r2242] cp_control_utils.F: deactivating jump smoothing by
	  default as it gives more problems than it solves

2004-03-23 10:27  vondele

	* [r2240] cp2k_runs.F, farming_types.F: update to help ifc and
	  pgf90

2004-03-23 09:58  fawzi

	* [r2239] xc_lyp_new.F: more consisten cutoffing for lsd.

2004-03-23 09:57  fawzi

	* [r2238] xc_derivative_set_types.F: removed obligatory dependency
	  on pw_pool.

2004-03-23 09:54  fawzi

	* [r2237] qs_diis.F: adding initialization of the diis buffer.

2004-03-23 09:53  fawzi

	* [r2236] qs_core_hamiltonian.F: fixing omp

2004-03-23 09:53  fawzi

	* [r2235] pw_spline_utils.F: omp update

2004-03-19 15:47  vondele

	* [r2232] xc_derivatives.F, xc_optx.F: lsd optx

2004-03-19 01:51  ikuo

	* [r2229] atoms_input.F, topology_pdb.F, topology_types.F,
	  topology_util.F: Make distinction between residue and molecule

2004-03-18 15:20  fawzi

	* [r2228] xc.F: making it work with functional=NONE

2004-03-17 14:12  fawzi

	* [r2226] xc.F: fixing bug in rho_smoothing

2004-03-17 11:09  fawzi

	* [r2225] pw_spline_utils.F: some compiler voodoo to be fast with
	  all of them...

2004-03-16 14:32  fawzi

	* [r2224] pw_spline_utils.F: hand inlined version to be faster with
	  xlf (ugly transitory solution until I have again access to other
	  compiler), thanks Joost.

2004-03-15 22:04  mcgrath

	* [r2223] checkpoint_handler.F: added an IF(globenv%ionode)
	  statement to get farming working

2004-03-14 16:29  vondele

	* [r2219] xc_lyp.F: fix pot INTENT(INOUT) for old routines (works
	  now, but it's too late :-)

2004-03-14 15:53  jgh

	* [r2218] xc_tpss_p.F, xc_tpss_u.F, xc_tpss_util.F: Basic routines
	  for TPSS functional

2004-03-14 12:43  jgh

	* [r2217] force_env_types.F, kg_energy.F, kg_environment.F,
	  kg_environment_types.F, kg_main.F, kg_neighbor_lists.F,
	  kg_rho_methods.F, kg_rho_types.F: Set up QS subsystems for KG
	  theory

2004-03-14 09:58  jgh

	* [r2216] atomic_kind_types.F: New type atomic_kind_p_type
	  Attach/detach routines

2004-03-14 09:57  jgh

	* [r2215] message_passing.F: Correct error checking

2004-03-14 03:48  krack

	* [r2214] mathlib.F: Sign for dihedral angle

2004-03-14 00:19  fawzi

	* [r2213] pw_spline_utils.F, xc.F, xc_derivatives.F, xc_lyp_new.F,
	  xc_rho_set_types.F, xc_xbecke88.F: performance update (mostly
	  pw_spine_utils:pw_nn_compose_r), bug fixes

2004-03-14 00:16  fawzi

	* [r2212] qs_core_hamiltonian.F: fix for nag 4.2 O3

2004-03-13 18:36  krack

	* [r2211] bfgs_optimizer.F, environment.F, geo_opt.F,
	  global_types.F, kg_environment.F, mathlib.F, particle_types.F,
	  qs_diis.F, qs_environment.F, qs_main.F, qs_scf.F,
	  simulation_cell.F: - BFGS optimizer uses now force_env instead of
	  qs_env, but needs further improvement
	  - mathlib updated and cleaned
	  - simulation_cell updated w.r.t. the changes in mathlib
	  - print%angles removed
	  - optional structure data section introduced mainly for the
	  use with GEO_OPT:
	  &STRUCTURE_DATA
	  1 # position vector of atom 1 is printed
	  1 2 # distance vector from atom 1 to 2
	  1 2 3 # angle defined by atom 1 2 3
	  1 2 3 4 # dihedral angle defined by the atoms 1 2 3 4
	  &END

2004-03-13 00:29  mcgrath

	* [r2210] mc_misc.F: small bug

2004-03-12 13:07  fawzi

	* [r2209] xc_lyp_new.F, xc_xbecke88.F: fixing a bug for lsd

2004-03-12 09:55  fawzi

	* [r2208] xc.F, xc_rho_set_types.F: fixed various bugs, fft free
	  version for smooth xc, LSD GGAS.

2004-03-12 09:53  fawzi

	* [r2207] pw_pool_types.F: added the no_cache option.

2004-03-12 09:52  fawzi

	* [r2206] pw_spline_utils.F: fixed various bugs in the realspace
	  compose, added fd_deriv

2004-03-12 09:51  fawzi

	* [r2205] cp_control_types.F, cp_control_utils.F: added nn10_deriv
	  and fd_deriv

2004-03-12 01:45  mcgrath

	* [r2204] mc_ensembles.F: whoops...another bug

2004-03-12 00:07  mcgrath

	* [r2203] mc_control.F: another bug fix

2004-03-11 23:50  mcgrath

	* [r2202] mc_control.F, mc_ensembles.F, mc_ge_moves.F, mc_misc.F,
	  mc_move_control.F, mc_moves.F, qs_mc.F: bug fixes

2004-03-11 12:56  krack

	* [r2201] bfgs_optimizer.F: Allow atom index range for NFIXED to
	  shorten the input

2004-03-11 12:55  krack

	* [r2200] atoms_input.F: Allow for scaled coordinates

2004-03-10 16:34  vondele

	* [r2199] farming_types.F: (deallocate_farming_env) : also dealloc
	  the type itself

2004-03-10 16:29  vondele

	* [r2198] cp2k_runs.F, farming_methods.F, farming_types.F,
	  message_passing.F: refactor farming a bit, and introduce a input
	  setable partitioning of CPUs (i.e. 128=64+32+32)

2004-03-10 16:07  fawzi

	* [r2196] cp_control_utils.F: do the right check to decide if the
	  functional has no info.

2004-03-10 14:48  fawzi

	* [r2195] cp_control_utils.F, cp_error_handling.F, environment.F,
	  pw_pool_types.F, pw_spline_utils.F, pw_types.F, qs_ks_methods.F,
	  xc_derivatives.F, xc_functionals.F, xc_hcth.F,
	  xc_rho_set_types.F: moved initialization of performance conters
	  before call to mp_sum.

2004-03-10 14:45  fawzi

	* [r2194] atomic_kind_list_types.F: cosmetic changes (auto synopsys
	  generation)

2004-03-10 14:38  fawzi

	* [r2193] machine.F, machine_absoft.F, machine_aix.F,
	  machine_dec.F, machine_g95.F, machine_intel.F, machine_irix.F,
	  machine_nag.F, machine_pgi.F, machine_sun.F, machine_t3e.F: added
	  m_loc_r and m_loc_c to get the adderss of real and complex arrays
	  (to keep track of them. (actually works only on aix, and nag,
	  placeholder on other platforms, if you need it modify them).

2004-03-10 11:28  vondele

	* [r2191] qs_core_hamiltonian.F: remove unused label (1)

2004-03-10 09:02  krack

	* [r2190] environment.F: Process list printing recovered (only
	  ionode is printing now)

2004-03-08 09:13  krack

	* [r2184] qs_core_hamiltonian.F: Bug fix for upper loop limit

2004-03-07 20:48  vondele

	* [r2183] bfgs_optimizer.F: bug fix : init rat

2004-03-07 16:39  vondele

	* [r2182] OBJECTDEFS, xc_derivatives.F, xc_optx.F: added optx
	  exchange functional

2004-03-05 19:59  vondele

	* [r2178] md.F, md_run.F: add walltime: xxx to &MD. Stop MD after
	  approx walltime seconds

2004-03-05 15:53  vondele

	* [r2177] message_passing.F: bug fix:(mp_world_finalize) use mpi
	  call directly

2004-03-05 08:30  vondele

	* [r2175] cp2k_runs.F: update output handling for farming

2004-03-05 07:47  fawzi

	* [r2174] cp_fm_diag.F: don't request unit_nr on non ionode

2004-03-04 22:49  fawzi

	* [r2173] environment.F: don't use globenv%src as global unit on
	  non ionode.

2004-03-04 22:47  fawzi

	* [r2172] cp_log_handling.F: don't accept unit 0 as valid.

2004-03-04 20:58  vondele

	* [r2171] xc_rho_set_types.F: i,j,k=1,2,3

2004-03-04 15:15  fawzi

	* [r2168] qs_neighbor_lists.F: removed unused var

2004-03-04 15:14  fawzi

	* [r2167] cp_lbfgs_optimizer_gerd_f.F, cp_lbfgs_optimizer_gopt.F,
	  cp_linked_list_int_ptr.F, cp_rs_pool_types.F, cp_sll_int_tests.F,
	  mol_kind_list_types.F, mol_kind_new_list_types.F,
	  mol_new_list_types.F, mol_struct_list_types.F,
	  particle_list_types.F: cosmetic change (auto update synopsis)

2004-03-04 15:11  fawzi

	* [r2166] cp_array_i_utils.F, cp_array_logical_utils.F,
	  cp_array_r_utils.F, cp_fm_pool_types.F,
	  cp_lbfgs_optimizer_e_rosen.F: cosmetic changes (auto clean)

2004-03-04 15:06  fawzi

	* [r2165] OBJECTDEFS: added hcth functional

2004-03-04 15:04  fawzi

	* [r2163] xc_lyp_new.F, xc_xbecke88.F: minor numerical changes

2004-03-04 15:03  fawzi

	* [r2162] xc_rho_set_types.F: use pw_pool in release

2004-03-04 15:01  fawzi

	* [r2161] xc_derivatives.F, xc_functionals.F, xc_hcth.F: added hcth
	  functional (LDA only)

2004-03-04 14:59  fawzi

	* [r2160] cp_control_types.F, cp_control_utils.F, xc.F: added
	  smooth cutoff

2004-03-04 12:08  vondele

	* [r2159] qs_diis.F: only get default unit nr if ionode

2004-03-03 16:56  ikuo

	* [r2158] topology.F, topology_input.F, topology_pdb.F,
	  topology_psf.F, topology_types.F, topology_util.F: Routine to
	  dump out the PDBs

2004-03-01 17:32  gtb

	* [r2154] qs_interactions.F: added some logic (aux_basis_set,
	  orb_basis_set might not
	  be associated for some atomic kinds)

2004-03-01 17:30  gtb

	* [r2153] external_potential_types.F: minor bug fix in ELP
	  potential type

2004-03-01 17:28  gtb

	* [r2152] basis_set_types.F: small fix in normalization

2004-03-01 17:26  gtb

	* [r2151] atomic_kind_types.F: bug fix for ELP potential type

2004-03-01 09:57  jgh

	* [r2150] cp_control_utils.F, kg_environment.F: Updates to KGmodels
	  (setup phase)

2004-03-01 09:56  jgh

	* [r2149] particle_types.F, scf_control_types.F: Right adjusted
	  (80) output

2004-03-01 07:56  vondele

	* [r2148] library_tests.F: remove duplicate definition of comm

2004-02-29 16:13  jgh

	* [r2147] force_env_types.F, kg_environment_types.F: More changes
	  for switch from kg_control_type to qs_control_type

2004-02-29 16:07  jgh

	* [r2146] cp_control_types.F, cp_control_utils.F, kg_density.F,
	  kg_environment.F, kg_force.F, kg_rho_methods.F,
	  qs_interactions.F: delete kg_control_type, use qs_control_type
	  also for KGmodels

2004-02-29 14:59  jgh

	* [r2145] environment.F: Removed Robodoc SOURCE statement, some
	  lines rearranged

2004-02-29 14:23  jgh

	* [r2144] header.F, kg_main.F: Header for KGmodel
	  some error checking in kg_main

2004-02-29 13:54  jgh

	* [r2143] atomic_kind_types.F, basis_set_types.F: Flexible scheme
	  for normalization of basis functions
	  (not yet a perfect solution)

2004-02-27 17:45  ikuo

	* [r2142] topology_pdb.F: Update to readin a properly formated PDB
	  file

2004-02-26 11:04  fawzi

	* [r2129] xc_lyp_new.F: correcting cutoff handling

2004-02-26 08:46  vondele

	* [r2126] pw_grids.F: fix : the unit number can be different for
	  all tasks, in particular negative (not-associated) for non-ionode
	  tasks. Hence no communication within the IF (info<=0) part, as
	  not all tasks will be there.

2004-02-26 08:44  vondele

	* [r2125] cp_log_handling.F: further fine tuning, add to local log
	  instead of overwrite

2004-02-26 08:40  vondele

	* [r2124] distribution_methods.F: write for all nodes

2004-02-25 20:30  fawzi

	* [r2123] xc.F, xc_lyp_new.F, xc_rho_set_types.F, xc_xbecke88.F: xc
	  fixes, lsd test, performance update: getting there

2004-02-25 20:28  fawzi

	* [r2122] xc_exchange_gga.F: fixing intent.

2004-02-25 20:28  fawzi

	* [r2121] message_passing.F: using m_abort instead of abort (the
	  machine module is there to insulate from compiler specific
	  functions)

2004-02-25 20:15  fawzi

	* [r2120] cp_control_types.F, cp_control_utils.F: added flad to
	  test lsd functional against lda

2004-02-23 23:29  ikuo

	* [r2119] realspace_grid_types.F: Remove extra return in the title
	  part for gaussian cube files

2004-02-23 20:12  vondele

	* [r2118] atoms_input.F: (read_md_restart): do not write to
	  globenv%scr if not globenv%ionode

2004-02-23 18:02  vondele

	* [r2117] cp2k_runs.F: revert till tested better

2004-02-23 16:25  vondele

	* [r2116] cp2k_runs.F: (farming_run) : do not create files for
	  non-ionodes

2004-02-23 15:59  fawzi

	* [r2115] cp_log_handling.F: don't initialize global logger upon
	  creation (creates lots of local logger).

2004-02-23 15:43  fawzi

	* [r2114] cp_log_handling.F: better handling of global_logger.

2004-02-23 15:35  vondele

	* [r2113] cp2k_runs.F, distribution_methods.F, environment.F,
	  pw_env_methods.F, qs_ks_methods.F, qs_scf.F, qs_scf_post.F,
	  realspace_grid_types.F: try only to request an output_unit on to
	  ionode

2004-02-23 07:50  tchassai

	* [r2112] qs_core_hamiltonian.F: * build_core_hamiltonian_matrix:
	  Workaround in the knode loop for SUN ssmp.
	  The < and > operators don't work correctly on arrays in the ssmp
	  version,
	  changed it to a for loop with < and > acting on scalars now.

2004-02-23 02:22  mcgrath

	* [r2111] mc_control.F, mc_ensembles.F, mc_environment_types.F,
	  mc_ge_moves.F, mc_misc.F, mc_move_control.F, mc_moves.F, qs_mc.F:
	  bug fixes

2004-02-22 14:42  vondele

	* [r2110] cp2k_runs.F, farming_methods.F, farming_types.F,
	  message_passing.F: real parallel farming arrived !

2004-02-21 19:13  vondele

	* [r2108] cp2k.F, cp2k_runs.F, cp_error_handling.F, cp_fm_diag.F,
	  cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_e_rosen.F, cp_lbfgs_optimizer_gerd_f.F,
	  cp_lbfgs_optimizer_gopt.F, cp_log_handling.F, farming_methods.F,
	  farming_types.F, kinds.F, qs_localization.F,
	  qs_localization_methods.F: improve cp_logger_get_default_unit_nr,
	  and use it

2004-02-21 15:40  vondele

	* [r2107] cp_fm_diag.F: fix to write to default unit nr

2004-02-21 13:44  vondele

	* [r2106] gaussian_gridlevels.F, kg_density.F,
	  qs_collocate_density.F, qs_integrate_potential.F: bug fix :
	  (minor) make clear that gaussian_gridlevel changes the
	  gridlevel_info (keeps a count), and correct assignment fix.

2004-02-21 12:48  vondele

	* [r2105] cp_error_handling.F, cp_log_handling.F, environment.F,
	  timings.F: introduced a stack of timing_envs

2004-02-21 10:07  vondele

	* [r2104] OBJECTDEFS, cp_cfm_types.F, cp_fm_types.F, environment.F,
	  message_passing.F, parallel.F: made a stack of message passing
	  performance indicators,
	  removed parallel.F

2004-02-20 18:17  vondele

	* [r2103] message_passing.F: avoid double public declaration

2004-02-20 17:43  vondele

	* [r2102] cp2k_runs.F, cp_log_handling.F, environment.F,
	  farming_methods.F, farming_types.F, gaussian_gridlevels.F,
	  qs_scf.F: farming changes : have a stack of default loggers,
	  avoid writing directly to unit 6

2004-02-20 14:19  vondele

	* [r2100] cp2k_runs.F, farming_methods.F, farming_types.F: needed
	  new files

2004-02-20 14:18  vondele

	* [r2099] OBJECTDEFS, cp2k.F, cp_log_handling.F, environment.F,
	  kinds.F, machine_aix.F, message_passing.F, parallel.F,
	  qs_ot_scf.F, qs_scf.F, timings.F: first 'draft' farming version.
	  Many things still need improvement, but seems to be a working
	  concept. At least the following things need to be addressed :
	  - timings / message_passing / default_logger
	  - actual farming in parallel

2004-02-20 10:20  vondele

	* [r2098] mod.header, sub.header: tentative default subroutine and
	  module headers ...

2004-02-19 20:06  ikuo

	* [r2097] cp_linked_list__nametype1_.instantiation,
	  cp_linked_list__nametype1_.template, cp_linked_list_fm.F,
	  cp_linked_list_int.F, cp_linked_list_int_ptr.F,
	  cp_linked_list_pw.F, cp_linked_list_rs.F, cp_linked_list_sm.F,
	  cp_linked_list_xc_deriv.F: Updated the instantiation and template
	  file to get rid of the duplicate
	  USE statement in cp_linked_list_3d_r

2004-02-19 12:39  fawzi

	* [r2096] xc.F, xc_rho_set_types.F, xc_xbecke88.F: * omp fixes
	  * xc fixes (ugly, will change)

2004-02-19 00:44  ikuo

	* [r2095] topology.F, topology_input.F, topology_types.F,
	  topology_util.F: Initial test version of atom reordering

2004-02-18 21:33  ikuo

	* [r2094] cp_linked_list_3d_r.F: Help DEC compile: Remove duplicate
	  USE.

2004-02-18 15:59  vondele

	* [r2093] machine.F, machine_absoft.F, machine_aix.F,
	  machine_dec.F, machine_g95.F, machine_intel.F, machine_irix.F,
	  machine_nag.F, machine_pgi.F, machine_sun.F, machine_t3e.F: add
	  m_chdir to our 'non-standard' tools (not tested on all machines,
	  in particular t3e/absoft might be wrong)

2004-02-17 23:17  fawzi

	* [r2090] OBJECTDEFS, cp_array_i_utils.F, cp_control_types.F,
	  cp_control_utils.F, cp_linked_list_3d_r.F, cp_linked_list_fm.F,
	  cp_linked_list_int.F, cp_linked_list_pw.F, cp_linked_list_rs.F,
	  cp_linked_list_sm.F, cp_linked_list_xc_deriv.F, xc.F,
	  xc_derivatives.F, xc_lyp_new.F, xc_rho_set_types.F,
	  xc_xbecke88.F: * new BLYP implementation
	  * xc fixes
	  * possibility to easily switch between old and new routined from
	  input file

2004-02-17 19:57  vondele

	* [r2089] qs_environment_types.F: bug_fix : (init_qs_env)
	  nullify(qs_env%blacs_env)

2004-02-17 19:25  vondele

	* [r2088] cp2k.F, cp_blacs_calls.F, cp_blacs_env.F, cp_fm_struct.F,
	  cp_para_types.F, mc_ensembles.F, mc_ge_moves.F, mc_moves.F,
	  qs_environment_types.F, qs_ep_methods.F, qs_main.F, qs_mc.F: 1)
	  generate a blacs_env for a given para_env
	  2) creation of the blacs_env moved to within the creation of a
	  qs_env

2004-02-17 19:22  vondele

	* [r2087] topology_util.F: bug fix : (topology_generate_bond) fix
	  memory leak

2004-02-17 18:24  vondele

	* [r2086] qs_collocate_density.F, qs_integrate_potential.F: bug fix
	  : (calculate_rho_elec, integrate_v_rspace) fix memory leak

2004-02-17 16:16  vondele

	* [r2085] cp_fm_diag.F, cp_sm_fm_interactions.F:
	  (cp_sm_fm_multiply_general,cp_sm_plus_fm_fm_t_general,cp_fm_block_jacobi_classic)
	  : move away from cp_blacs_pinfo / cp_blacs_get as they are linked
	  to MPI_COMM_WORLD

2004-02-14 17:44  gtb

	* [r2083] dynamical_coeff_types.F, extended_system_dynamics.F,
	  extended_system_types.F, force_env_types.F,
	  initialize_extended_types.F, integrator.F, kg_force.F, kg_kxc.F,
	  kg_ppl.F, md.F, md_conserved_quantities.F, md_energies.F,
	  md_environment_types.F, md_run.F, nhc.F, particle_types.F: 1)
	  introduced the simpar%output_format option in simulation
	  parameters type for specifying the output format of coordinates
	  and velocities in MD runs. In the routine
	  write_particle_coordinate (module particle_types)
	  the output format 'ATOMIC' has been added, in order to enable
	  also printing
	  of coordinates in atomic units. (the default format is XMOL).
	  2) integrator,md_run, force_env_type md_energies has been
	  modified in order to allow
	  also propagation in time of the dynamical_coeffs (i.e. for KG)
	  3) removed old components (related to the old coefficient types)
	  from the md_environment
	  4)thermostats for the dynamical_coefficients have been added
	  (changes in: nhc, extended_system_dynamics extended_system_types,
	  initialize_extended_types)
	  5) In initialize_nhc_forces (module initialize_extended_types),
	  the arguments nhc_part, nhc_baro, nhc_coefs are now optional

2004-02-11 22:50  ikuo

	* [r2082] qs_main.F: Added optional error argument.

2004-02-11 22:45  ikuo

	* [r2081] qs_collocate_density.F: Remove duplicate USE to help DEC

2004-02-11 12:36  vondele

	* [r2080] library_tests.F: added test_mpi (MPI X) option to the
	  performance testing

2004-02-10 16:47  krack

	* [r2078] bfgs_optimizer.F, gopt_f_types.F:
	  max_dr,max_force,rms_force,and rms_dr keywords added

2004-02-10 16:21  vondele

	* [r2077] mc_misc.F: bug fix : avoid taking square root of negative
	  numbers :)

2004-02-10 16:02  vondele

	* [r2076] mc_move_control.F, mc_moves.F: bug fix : uninitialized
	  error (pointer)

2004-02-10 15:51  vondele

	* [r2075] cp_control_utils.F: bug fix : read_dft_section fix case
	  construct (but what is it doing here anyway !?)

2004-02-09 15:14  krack

	* [r2074] bfgs_optimizer.F: wf initialization removed, since it is
	  already done (qs_environment)

2004-02-08 16:20  vondele

	* [r2073] cp_control_types.F, cp_control_utils.F,
	  qs_collocate_density.F, qs_integrate_potential.F: introduced the
	  option map_consistent

2004-02-06 23:47  ikuo

	* [r2072] atoms_input.F, topology_util.F: Error checking code and
	  bug fix.

2004-02-06 20:21  vondele

	* [r2071] qs_scf.F: help ifort and dec.

2004-02-06 20:05  vondele

	* [r2070] cp2k.F: cleaning out old debugging

2004-02-06 17:28  vondele

	* [r2069] pw_types.F: (pw_inject) INTENT(INOUT) needed would be
	  logical.

2004-02-06 15:21  vondele

	* [r2068] cp_control_types.F, cp_control_utils.F, pw_env_methods.F,
	  pw_grids.F, pw_types.F, qs_collocate_density.F,
	  qs_integrate_potential.F: experimentation with realspace
	  multgridding

2004-02-05 11:06  vondele

	* [r2067] cp_fm_diag.F: fix problem with workspace of DSYEVD on
	  IRIX with a given lapack library

2004-02-04 16:37  vondele

	* [r2066] mc_environment_types.F, qs_mc.F: bug fix : (set_mc_env)
	  INOUT not OUT, (qs_mon_car) improve comment

2004-02-03 19:45  mcgrath

	* [r2065] mc_environment_types.F: bug fix?

2004-02-03 17:33  vondele

	* [r2064] pw_grids.F: (pw_grid_setup) : change needed to make sure
	  the grids are the same for the default case

2004-02-03 17:01  vondele

	* [r2063] cp_control_types.F, cp_control_utils.F, pw_env_methods.F,
	  pw_grids.F: Introduced an option to have grids that are also
	  commensurate in real space (simplest case only 2/1)

2004-02-02 15:20  vondele

	* [r2062] mc_ensembles.F, mc_environment_types.F: fix for long
	  expansions

2004-02-02 09:53  krack

	* [r2061] OBJECTDEFS, mc_ensembles.F, mc_ge_moves.F: _GE_ changed
	  back to _ge_ to avoid troubling make

2004-02-01 21:27  mcgrath

	* [r2060] mc_ensembles.F, qs_mc.F: bug fixes

2004-02-01 20:24  vondele

	* [r2059] pw_env_methods.F: bug fix : (get_subgrid_size) : fix
	  Ar-3.inp by calling init_orbital_pointers

2004-02-01 19:31  mcgrath

	* [r2057] mc_ensembles.F, mc_environment_types.F: bug fixes

2004-02-01 18:37  vondele

	* [r2056] kg_density.F, kg_kxc.F, pw_grid_types.F, pw_grids.F,
	  pw_types.F, pws.F, qs_collocate_density.F, real_space_test.F,
	  realspace_grid_types.F, xc.F: bug fix : (pw_grid_distribute) only
	  mp_sum if PW_MODE_DISTRIBUTED.
	  (others) introduce named constants PW_MODE_DISTRIBUTED /
	  PW_MODE_LOCAL

2004-02-01 15:25  krack

	* [r2055] qs_scf.F: Bug fix for Sdiag /= 1

2004-02-01 13:53  vondele

	* [r2054] mc_misc.F: bug fix : KIND=8 doesn't exist.

2004-02-01 10:25  gtb

	* [r2053] OBJECTDEFS: 1) new type of dyn coefs implemented (md with
	  coefs not yet done)
	  2) energy calculation with new coefs workinng
	  3) removed the corresponding outdated modules
	  (kg_energy_optimize, kg_pol_coefs)

2004-02-01 10:22  gtb

	* [r2052] kg_kxc.F: removed subroutine calc_kxc_pot_kg, now the
	  module is used only as
	  an interface to
	  calculate xc derivatives. MOre cleaning.

2004-02-01 10:19  gtb

	* [r2051] kg_force.F: New type of coefs implemented, but still not
	  tested. Cleaned.

2004-02-01 10:18  gtb

	* [r2050] kg_environment.F, kg_environment_types.F, kg_main.F,
	  kg_ppl.F: kg energy calculation (with coefs) implemented. New
	  type of coefs. Cleaned.

2004-02-01 10:14  gtb

	* [r2049] kg_energy_utils.F: Rewritten to work with the new
	  dyn_coefs. only diis optimization method is supported

2004-02-01 10:12  gtb

	* [r2048] kg_density.F: works also with the new dyn coeffs.
	  Cleaned.

2004-02-01 10:10  gtb

	* [r2047] cp2k.F, force_env_types.F: Energy calculation for KG_pol
	  (with coeffs) implemented

2004-02-01 10:07  gtb

	* [r2046] kg_energy.F: energy calculation for kg rewritten

2004-02-01 10:06  gtb

	* [r2045] dynamical_coeff_types.F: new type of dynamical coeffs for
	  KG_pol. not finished yet, works
	  only for energy calculation not for MD

2004-02-01 09:32  gtb

	* [r2044] kg_force_numer.F: outdated. To be rewritten

2004-02-01 09:31  gtb

	* [r2043] kg_debug.F: outdated. To be rewritten when needed

2004-02-01 09:28  gtb

	* [r2042] kg_energy_optimize.F: outdated. Replaced by kg_energy.F

2004-02-01 09:19  gtb

	* [r2041] kg_pol_coefs.F: changed type of coefs: routine
	  replaced by dynamical_coeff_type.F

2004-01-31 19:46  mcgrath

	* [r2040] OBJECTDEFS: whoops...forget the object file

2004-01-31 19:45  mcgrath

	* [r2039] mc_control.F, mc_ensembles.F, mc_misc.F,
	  mc_move_control.F, mc_moves.F, qs_mc.F: bug fixes

2004-01-31 10:09  vondele

	* [r2036] qs_energy_types.F: (qs_energy_type) : remove unused
	  variable total_old

2004-01-29 22:07  gtb

	* [r2034] xc_thomas_fermi.F: replaced INTENT(OUT) with
	  INTENT(INOUT) for pot(:,:)

2004-01-29 15:20  vondele

	* [r2029] cp2k_units.F: looking at the effect of main/branch
	  changes

2004-01-29 14:18  hforbert

	* [r2028] cp2k_units.F: Author: hforbert
	  removed PUBLIC declaration of convert_to_cp2k_units which is not
	  in
	  this file anymore.

2004-01-28 20:40  vondele

	* [r2025] cube_utils.F: bug fix : (init_cube_utils) : dangerous
	  pasto for non-cubic boxes

2004-01-28 15:59  tchassai

	* [r2019] qs_tddfpt_eigensolver.F: * refactoring tddfpt_es

2004-01-28 15:58  tchassai

	* [r2018] qs_tddfpt_module.F: removed unnecessary comments

2004-01-27 16:59  vondele

	* [r2013] qs_integrate_potential.F: (integrate_v_rspace) : save one
	  useless fft on the high cutoff grid

2004-01-27 15:58  vondele

	* [r2012] molecular_states.F, pw_types.F, qs_collocate_density.F,
	  qs_environment_methods.F, qs_integrate_potential.F,
	  qs_kpp1_env_methods.F, qs_ks_methods.F, qs_localization.F,
	  qs_rho_methods.F, qs_scf.F, qs_scf_post.F:
	  (calculate_rho,integrate_v_rspace,calculate_wavefunction,integrate_rho_core,calculate_rho_core)
	  : change interface, do not require already available information
	  as arguments (pw multigrids, cube_utils, l_utils, ..)

2004-01-27 10:19  vondele

	* [r2011] pw_types.F, realspace_grid_types.F:
	  (fft_wrap_pw1pw2)(rs_pw_transfer) : add distinct timings for the
	  various pw_grid levels (identifiers).

2004-01-26 21:31  vondele

	* [r2010] qs_tddfpt_eigensolver.F, qs_tddfpt_utils.F: bugfixes
	  (tddft_es) : nullify(T%matrix), nullify(Tev%matrix)
	  (calc_initial_guess) : initialize energies

2004-01-26 17:04  vondele

	* [r2009] qs_scf.F, qs_scf_types.F: renamed p_new into p_mix_new.
	  Do not allocate p_mix_new if not ao_mixing_nr (saves one matrix
	  for OT). Changes to store directly in qs_env%rho instead of
	  scf_env%p_mix_new if possible.

2004-01-26 15:08  tchassai

	* [r2008] xc.F: * revert to xc_calculate_pw_new

2004-01-26 15:07  tchassai

	* [r2007] qs_tddfpt_utils.F, xc.F: * very small optimization in
	  calc_initial_guess

2004-01-26 15:00  tchassai

	* [r2006] qs_tddfpt_utils.F: * bugfix in calculate_initial_guess
	  for the case that fewer lumos than
	  requested eigenvalues are provided.

2004-01-26 14:57  vondele

	* [r2005] qs_ot.F: (qs_ot_allocate) : zero ls_diis

2004-01-26 14:41  vondele

	* [r2004] cube_utils.F: init_cube_utils : smarten error checking
	  (avoid 0)

2004-01-26 12:44  tchassai

	* [r2003] qs_tddfpt_utils.F: * simplified the sorter section in
	  calc_initial_guess routine

2004-01-26 09:45  tchassai

	* [r2002] pw_types.F: bugfix

2004-01-25 20:34  vondele

	* [r2001] environment.F, qs_collocate_density.F,
	  qs_integrate_potential.F, sparse_matrix_types.F: fix the fix ;-)

2004-01-25 20:09  fawzi

	* [r2000] atom_module.F, cube_utils.F, distribution_1d_types.F,
	  distribution_2d_types.F, environment.F, kg_density.F, l_utils.F,
	  particle_types.F, qs_collocate_density.F, qs_diis.F,
	  qs_integrate_potential.F, qs_ks_methods.F, qs_ks_types.F,
	  qs_p_env_methods.F, qs_rho_methods.F, qs_rho_types.F, qs_scf.F,
	  sparse_matrix_types.F, xc_exchange_gga.F,
	  xc_functionals_utilities.F, xc_ke_gga.F, xc_pade.F, xc_xalpha.F:
	  fixing my sloppy cleaning.

2004-01-25 19:24  vondele

	* [r1999] cube_utils.F: decided to guard against the common case,
	  so that results between sopt and sdbg are more likely to be
	  similar. This will affect energies on all platforms (see previous
	  message). We're trying to guard against CEILING of
	  7.99999999999999 or 8.000000000000001 leading to significantly
	  different results (8 or 9).

2004-01-25 19:16  vondele

	* [r1998] cube_utils.F: bug fix to guarantee a consistent
	  evaluation of
	  CEILING(-dxi*sqrt(max(radius2-kg2*dz2-jg2*dy2,0.0_dp))) on PC.
	  The code as is should prevent a different number of elements in
	  the counting and execution loop of init_cube_utils (where the
	  value of the expression depends on its location in the code,
	  presumably due to 80 bit fp registers). However, the above
	  expression can still lead to a result +-1 depending on
	  optimization level, and hence optimization level can influence
	  the QS energy by as much as EPS_DEFAULT (one gridpoint more or
	  less in mapping the density).

2004-01-25 15:40  fawzi

	* [r1997] distribution_1d_types.F, distribution_2d_types.F,
	  environment.F, qs_collocate_density.F, qs_integrate_potential.F,
	  sparse_matrix_types.F, xc_exchange_gga.F, xc_ke_gga.F: fixes
	  related to cleaning of omp directives.

2004-01-25 14:06  vondele

	* [r1996] qs_ks_methods.F, qs_p_env_methods.F, qs_rho_methods.F,
	  qs_rho_types.F, qs_scf.F, qs_wf_history_methods.F: removed rho ao
	  new from update_rho. Remarkable 5-10% faster on H2O.inp. Still
	  needs to get rid of p_new in qs_scf

2004-01-25 12:58  vondele

	* [r1995] qs_environment_methods.F, qs_rho_methods.F: clean away
	  rho_ao_with_h_struct which wasn't really existing anymore

2004-01-25 12:01  vondele

	* [r1994] kg_density.F, qs_collocate_density.F,
	  qs_environment_methods.F, qs_force.F, qs_integrate_potential.F,
	  qs_kpp1_env_methods.F, qs_kpp1_env_types.F, qs_ks_methods.F,
	  qs_ks_types.F, qs_p_env_methods.F, qs_rho_methods.F,
	  qs_rho_types.F, qs_scf.F, qs_scf_post.F, qs_wf_history_methods.F,
	  scf_control_types.F: First pass of cleaning the rebuild feature
	  away. Some unrelated cleaning in the same files. Initial results
	  10% in memory and speed for H2O.inp. Not all possible cleaning
	  done in kpp1 related stuff.

2004-01-24 17:55  krack

	* [r1993] qs_collocate_density.F, qs_core_hamiltonian.F,
	  qs_mo_types.F, qs_neighbor_lists.F: more checks to avoid a crash

2004-01-24 13:02  vondele

	* [r1992] fft_tools.F: fft performance per cpu

2004-01-24 09:40  vondele

	* [r1989] distribution_1d_types.F, distribution_2d_types.F,
	  environment.F, l_utils.F, qs_collocate_density.F,
	  qs_integrate_potential.F, sparse_matrix_types.F,
	  xc_exchange_gga.F, xc_ke_gga.F, xc_pade.F: restore OMP

2004-01-24 08:41  vondele

	* [r1988] atom_module.F, cp2k_units.F, cp_array_i_utils.F,
	  cp_para_types.F, distribution_1d_types.F, kg_density.F,
	  particle_types.F, pw_grids.F, qs_diis.F,
	  qs_integrate_potential.F, qs_localization.F, qs_matrix_pools.F,
	  qs_ot.F, qs_parser.F, qs_scf.F: some further hand cleaning

2004-01-23 22:30  fawzi

	* [r1987] ai_coulomb.F, ai_derivatives.F, ai_kinetic.F,
	  ai_nuclear.F, ai_overlap.F, ai_overlap3.F, ai_overlap_new.F,
	  ai_overlap_ppl.F, ai_spherical_gaussian.F, ai_verfc.F, amoeba.F,
	  ao_types.F, atom_module.F, atom_types.F, atom_util.F,
	  atomic_kind_list_types.F, atomic_kind_types.F, atomic_kinds.F,
	  atoms_input.F, band.F, basis_set_types.F, bessel_lib.F,
	  bfgs_optimizer.F, brillouin.F, cg_test.F, checkpoint_handler.F,
	  cntl_input.F, coefficient_lists.F, coefficient_types.F,
	  coefficients.F, constraint.F, convert_units.F, cp2k_units.F,
	  cp_array_i_utils.F, cp_array_logical_utils.F, cp_array_r_utils.F,
	  cp_array_utils.F, cp_b_matrix_structure.F, cp_blacs_calls.F,
	  cp_blacs_env.F, cp_block_matrix.F, cp_cfm_basic_linalg.F,
	  cp_cfm_diag.F, cp_cfm_types.F, cp_control_types.F,
	  cp_control_utils.F, cp_e_rosenbrok_function.F,
	  cp_error_handling.F, cp_fm_basic_linalg.F, cp_fm_cholesky.F,
	  cp_fm_diag.F, cp_fm_pool_types.F, cp_fm_struct.F, cp_fm_types.F,
	  cp_fm_vect.F, cp_lbfgs.F, cp_lbfgs_optimizer_e_rosen.F,
	  cp_lbfgs_optimizer_gerd_f.F, cp_lbfgs_optimizer_gopt.F,
	  cp_lbfgs_optimizer_tests.F, cp_linked_list_3d_r.F,
	  cp_linked_list_fm.F, cp_linked_list_int.F,
	  cp_linked_list_int_ptr.F, cp_linked_list_pw.F,
	  cp_linked_list_rs.F, cp_linked_list_sm.F,
	  cp_linked_list_xc_deriv.F, cp_log_handling.F, cp_matrix_utils.F,
	  cp_output_handling.F, cp_para_env.F, cp_para_types.F,
	  cp_rs_pool_types.F, cp_sll_int_ptr_tests.F, cp_sll_int_tests.F,
	  cp_sm_fm_interactions.F, cp_sm_pool_types.F, cp_sm_struct.F,
	  cp_subsystem_types.F, cube_utils.F, densities.F, density_types.F,
	  dft_structure_control.F, dg_rho0s.F, dg_types.F, dgs.F,
	  distribution_1d_types.F, distribution_2d_types.F,
	  distribution_methods.F, dump.F, eigenvalueproblems.F,
	  empirical_parameters.F, energy_input.F, energy_optimize.F,
	  energy_output.F, environment.F, erf_fn.F,
	  ewald_parameters_types.F, ewalds.F, extended_system_dynamics.F,
	  extended_system_initialize.F, extended_system_types.F,
	  external_potential_types.F, fermi.F, fft_tools.F, fftessl_lib.F,
	  fftsg_lib.F, fftsgi_lib.F, fftw_lib.F, fist_force_numer.F,
	  fist_intra_force.F, fist_neighbor_lists.F, fist_nonbond_force.F,
	  fit_force_control.F, fit_input.F, fit_module.F,
	  fit_pair_potential.F, fit_parameters_types.F, fit_types.F,
	  fit_utilities.F, force_env_types.F, force_field_types.F,
	  force_fields.F, force_fit.F, functionals.F, gamma.F,
	  gaussian_gridlevels.F, geo_opt.F, global_types.F, gopt_f_types.F,
	  greens_fn.F, hartree.F, header.F, initialize_extended_types.F,
	  initialize_molecule_types.F, initialize_particle_types.F,
	  integrator.F, k290.F, kg_core.F, kg_debug.F, kg_density.F,
	  kg_energy_optimize.F, kg_energy_types.F, kg_energy_utils.F,
	  kg_environment.F, kg_environment_types.F, kg_force.F,
	  kg_force_numer.F, kg_force_types.F, kg_intra.F, kg_kxc.F,
	  kg_main.F, kg_neighbor_lists.F, kg_pol_coefs.F, kg_ppl.F,
	  kg_rho_methods.F, kg_rho_types.F, kinds.F, kinetic.F,
	  kpoint_initialization.F, kpoints.F, l_utils.F, lebedev.F,
	  level_shift.F, library_tests.F, linear_systems.F,
	  linklist_cell_list.F, linklist_cell_types.F,
	  linklist_overlap_list.F, linklist_types.F, linklist_utilities.F,
	  linklist_verlet_list.F, linklists.F, machine_absoft.F,
	  machine_aix.F, machine_dec.F, machine_g95.F, machine_intel.F,
	  machine_irix.F, machine_nag.F, machine_pgi.F, machine_sun.F,
	  machine_t3e.F, mathconstants.F, mathlib.F, mc_control.F,
	  mc_ensembles.F, mc_environment_types.F, mc_misc.F,
	  mc_move_control.F, mc_moves.F, md.F, md_conserved_quantities.F,
	  md_energies.F, md_environment_types.F, md_kg_energies.F,
	  md_run.F, memory_utilities.F, message_passing.F,
	  method_specifications.F, mol_force.F, mol_kind_list_types.F,
	  mol_kind_new_list_types.F, mol_new_list_types.F,
	  mol_struct_list_types.F, molecular_states.F,
	  molecule_kind_types.F, molecule_types.F, molecule_types_new.F,
	  mulliken.F, nhc.F, nrutil.F, occupations.F, orbital_pointers.F,
	  orbital_symbols.F, orbital_transformation_matrices.F,
	  output_utilities.F, pair_potential.F, pair_potential_types.F,
	  pao_bas_projection_types.F, pao_env_methods.F,
	  pao_glob_angles_methods.F, pao_l_angles_methods.F,
	  pao_obj_function.F, pao_plain_rot.F, pao_plain_rot_tests.F,
	  pao_proj_methods.F, pao_qs_env_methods.F, pao_read_section.F,
	  pao_types.F, pao_types_tests.F, pao_unitary_t.F, pao_utils.F,
	  parallel.F, parser.F, particle_list_types.F, particle_lists.F,
	  particle_types.F, periodic_table.F, physcon.F, pme.F,
	  pol_coefs.F, pol_debug.F, pol_debug_ao.F, pol_debug_pw.F,
	  pol_diis.F, pol_electrostatics.F, pol_electrostatics_ao.F,
	  pol_electrostatics_pw.F, pol_fo_kernel_pw.F, pol_force.F,
	  pol_force_ao.F, pol_force_numer.F, pol_force_numer_ao.F,
	  pol_force_numer_pw.F, pol_force_pw.F, pol_grids.F,
	  pol_initialize_coef_pw.F, pol_overlap.F, pol_overlap_ao.F,
	  pol_overlap_pw.F, pol_projectors_pw.F, pol_projectors_scale.F,
	  pol_setup.F, pol_thk.F, pol_thk_ao.F, pol_thk_pw.F,
	  potential_externals.F, potential_types.F, potentials.F,
	  preconditioner.F, pw_env_methods.F, pw_env_types.F,
	  pw_grid_types.F, pw_grids.F, pw_pool_types.F, pw_spline_utils.F,
	  pw_types.F, pws.F, qs_charges_types.F, qs_collocate_density.F,
	  qs_conductivity.F, qs_core_energies.F, qs_core_hamiltonian.F,
	  qs_diis.F, qs_diis_types.F, qs_energy.F, qs_energy_types.F,
	  qs_environment.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_ep_methods.F, qs_ep_types.F,
	  qs_force.F, qs_force_types.F, qs_integrate_potential.F,
	  qs_interactions.F, qs_kpp1_env_methods.F, qs_kpp1_env_types.F,
	  qs_ks_methods.F, qs_ks_types.F, qs_localization.F,
	  qs_localization_methods.F, qs_main.F, qs_matrix_pools.F, qs_mc.F,
	  qs_mo_methods.F, qs_mo_types.F, qs_neighbor_list_types.F,
	  qs_neighbor_lists.F, qs_ot.F, qs_ot_eigensolver.F,
	  qs_ot_minimizer.F, qs_ot_scf.F, qs_overlap.F, qs_p_env_methods.F,
	  qs_p_env_types.F, qs_p_sparse_psi.F, qs_parser.F,
	  qs_rho_methods.F, qs_rho_types.F, qs_scf.F, qs_scf_post.F,
	  qs_scf_types.F, qs_tddfpt_eigensolver.F, qs_tddfpt_module.F,
	  qs_tddfpt_types.F, qs_tddfpt_utils.F, qs_wf_history_methods.F,
	  qs_wf_history_types.F, radial_grids.F, radial_operators.F,
	  radial_poisson.F, radial_solver.F, radial_util.F, read_pimd.F,
	  real_space_test.F, realspace_grid_types.F, scf_control_types.F,
	  setup_input.F, simulation_cell.F, slater_koster.F,
	  slater_koster_matr.F, slater_koster_test.F, slater_koster_util.F,
	  sparse_matrix_types.F, spherical_gaussians.F,
	  spherical_harmonics.F, splines.F, spme.F, string_utilities.F,
	  structure_factor_types.F, structure_factors.F, structure_types.F,
	  tbmd_debug.F, tbmd_force.F, tbmd_initialize.F, tbmd_input.F,
	  tbmd_module.F, tbmd_types.F, termination.F, timings.F,
	  topology.F, topology_gromos.F, topology_input.F, topology_pdb.F,
	  topology_psf.F, topology_types.F, topology_util.F,
	  trajana_methods.F, util.F, velocity_verlet_control.F, wf_types.F,
	  wfs.F, xc.F, xc_cs1.F, xc_derivative_desc.F,
	  xc_derivative_set_types.F, xc_derivative_types.F,
	  xc_derivatives.F, xc_exchange_gga.F, xc_functionals.F,
	  xc_functionals_tests.F, xc_functionals_utilities.F, xc_ke_gga.F,
	  xc_lyp.F, xc_pade.F, xc_perdew86.F, xc_perdew_wang.F,
	  xc_perdew_zunger.F, xc_rho_set_types.F, xc_tfw.F,
	  xc_thomas_fermi.F, xc_vwn.F, xc_xalpha.F, xc_xbecke88.F: cleaned
	  the whole source with tools/normalizeFortranFile.py.
	  removed 2305 use and 1816 vars.

2004-01-23 17:04  vondele

	* [r1985] pw_grid_types.F, pw_grids.F, pw_types.F: added
	  pw_derive_fd

2004-01-23 16:46  tchassai

	* [r1984] xc_derivatives.F, xc_pade.F: Enabled the lsd pade
	  functional with the new xc interface.

2004-01-23 16:41  krack

	* [r1983] atomic_kind_types.F, global_types.F, pw_env_methods.F,
	  qs_collocate_density.F, qs_core_hamiltonian.F,
	  qs_neighbor_lists.F: GHOST potential keyword for BSSE computation
	  added (CP correction)

2004-01-23 08:22  tchassai

	* [r1982] xc.F, xc_derivatives.F: Bugfix in pade (new).

2004-01-23 02:30  mcgrath

	* [r1981] mc_control.F, mc_ensembles.F, mc_move_control.F,
	  mc_moves.F: bug fixes

2004-01-22 08:30  vondele

	* [r1980] global_types.F: no mo_ortho printing for medium

2004-01-21 10:34  krack

	* [r1978] memory_utilities.F: reallocate_r5 added

2004-01-21 09:45  vondele

	* [r1977] realspace_grid_types.F: fix : correct subroutine name in
	  stop

2004-01-21 09:19  krack

	* [r1976] qs_core_hamiltonian.F: OMP update

2004-01-20 20:23  vondele

	* [r1975] xc_xbecke88.F: bug fix : double precision constants

2004-01-20 20:06  vondele

	* [r1974] xc_rho_set_types.F: bug fix : use double precision
	  constants

2004-01-20 16:30  tchassai

	* [r1973] xc_pade.F: Bugfix. The pade functional now works with the
	  new xc interface (no
	  copying of rho anymore).

2004-01-19 17:33  vondele

	* [r1972] mc_ensembles.F: bug fix : use all needed subroutines for
	  the include

2004-01-19 10:17  tchassai

	* [r1969] xc.F, xc_derivatives.F, xc_functionals_utilities.F,
	  xc_pade.F: Implemented pade with the new interface. Gives wrong
	  results unfortunately.
	  On to debugging...

2004-01-19 09:45  krack

	* [r1967] ai_kinetic.F, ai_overlap_new.F, ai_overlap_ppl.F,
	  kg_ppl.F, qs_core_hamiltonian.F, qs_overlap.F: invalid array
	  elements are not accessed any longer, allocation of ai_* work
	  array moved to qs_core_hamiltonian, more explicit integrals

2004-01-19 09:45  fawzi

	* [r1966] ai_derivatives.F, ai_nuclear.F, cp_blacs_calls.F,
	  cp_lbfgs.F, cp_sp_iterators.F, dft_structure_control.F, k290.F,
	  l_utils.F, lapack.F, mathlib.F, occupations.F, orbital_symbols.F,
	  orbital_transformation_matrices.F, pao_read_section.F,
	  qs_collocate_density.F, qs_integrate_potential.F,
	  qs_interactions.F, radial_util.F, wfs.F, xc_xbecke88.F: cleaning
	  preparations

2004-01-18 01:11  mcgrath

	* [r1960] force_env_types.F, mc_control.F, mc_ensembles.F,
	  mc_environment_types.F, mc_misc.F, mc_move_control.F, mc_moves.F,
	  qs_mc.F: bug fixes

2004-01-16 07:57  tchassai

	* [r1959] control_module.F, cp_control_types.F, cp_control_utils.F,
	  kg_environment.F, qs_environment.F, wave_module.F: More
	  refactoring for the new xc facilities.

2004-01-15 14:19  tchassai

	* [r1958] cp_control_types.F, xc_rho_set_types.F: Workaround for
	  circular dependency.

2004-01-15 13:38  tchassai

	* [r1957] OBJECTDEFS, control_module.F, cp_control_types.F,
	  cp_control_utils.F, densities.F, dft_structure_control.F,
	  dft_types.F, energy_optimize.F, kg_debug.F, kg_density.F,
	  kg_environment.F, kg_environment_types.F, kg_force.F, kg_kxc.F,
	  kg_rho_methods.F, kg_rho_types.F, occupations.F,
	  pao_qs_env_methods.F, potentials.F, pw_env_methods.F,
	  pw_env_types.F, qs_collocate_density.F, qs_environment.F,
	  qs_environment_methods.F, qs_environment_types.F,
	  qs_ep_methods.F, qs_force.F, qs_integrate_potential.F,
	  qs_interactions.F, qs_kpp1_env_methods.F, qs_kpp1_env_types.F,
	  qs_ks_methods.F, qs_p_env_methods.F, qs_p_env_types.F,
	  qs_rho_methods.F, qs_scf.F, qs_scf_post.F, qs_tddfpt_module.F,
	  qs_tddfpt_types.F, qs_wf_history_methods.F, scf_control_types.F,
	  tbmd_module.F, wave_module.F, wfs.F, xc.F, xc_derivatives.F,
	  xc_functionals.F, xc_pade.F, xc_rho_set_types.F: Separated
	  dft_types into cp_control_types and cp_control_utils (read
	  routines)
	  to remove a problem with circular dependencies and the new xc
	  facilities.

2004-01-13 12:58  vondele

	* [r1956] kinds.F, qs_core_hamiltonian.F: return_nan not for
	  absoft...

2004-01-13 10:20  tchassai

	* [r1955] xc_derivatives.F: Example for new function call naming
	  scheme in xc_functional_eval.

2004-01-12 16:27  fawzi

	* [r1954] pw_types.F, xc.F, xc_derivative_types.F,
	  xc_derivatives.F, xc_rho_set_types.F, xc_xbecke88.F: * some
	  bugfixes wrt. xc.
	  * unfortunately not yet all
	  * declaration normalizer took much longer than expected to debug,
	  will apply it tomorrow to these files

2004-01-11 00:13  vondele

	* [r1953] qs_core_hamiltonian.F: to debug, uncommenting the
	  return_nan stuff, qs_core_hamiltonian returns, whereas it should
	  not. Possibly several other instances of the same problem lying
	  around (in particular whatever leads to forces gth_ppl).

2004-01-11 00:02  vondele

	* [r1952] kinds.F: added function to return nan. Useful for
	  debugging (?!)

2004-01-10 17:07  krack

	* [r1951] atomic_kind_types.F, external_potential_types.F,
	  pao_env_methods.F, qs_interactions.F: stars for printing of
	  atomic number Z,
	  default_string_length introduced,
	  declarations "beautified" (big indentation due to KIND =)

2004-01-10 16:53  vondele

	* [r1950] qs_ks_methods.F: timing different for forces and
	  non-forces

2004-01-10 16:32  krack

	* [r1949] atoms_input.F, cp_cfm_types.F, cp_fm_types.F,
	  cp_log_handling.F, molecule_kind_types.F, particle_types.F,
	  qs_kpp1_env_types.F, qs_p_env_methods.F, string_utilities.F,
	  topology_util.F: string_utilities (minor cleaning)

2004-01-10 15:27  krack

	* [r1948] qs_core_hamiltonian.F, qs_neighbor_lists.F, util.F:
	  improved VPPNL structure and search

2004-01-10 15:14  vondele

	* [r1947] cp_fm_types.F: cosmetics

2004-01-10 14:54  vondele

	* [r1946] qs_mo_types.F: added timing in reading and writing MO
	  restarts

2004-01-09 18:34  jgh

	* [r1945] qs_core_hamiltonian.F: improved list search

2004-01-09 16:52  tchassai

	* [r1944] xc_derivative_types.F, xc_functionals_utilities.F,
	  xc_pade.F, xc_vwn.F, xc_xalpha.F: Refactoring xc for the new
	  interface.

2004-01-09 15:44  vondele

	* [r1943] xc_derivatives.F: xc_calc_derivatives : add timing

2004-01-09 13:18  vondele

	* [r1942] qs_collocate_density.F, qs_integrate_potential.F: bug fix
	  : OMP : explicitely declate my_compute_tau shared

2004-01-09 11:06  vondele

	* [r1941] qs_ot.F, qs_ot_eigensolver.F, qs_ot_scf.F: Improved
	  version of OT using taylor expansion whenever useful

2004-01-08 11:33  vondele

	* [r1940] qs_tddfpt_eigensolver.F: remove useless use

2004-01-08 11:06  vondele

	* [r1939] environment.F, global_types.F, timings.F: Added a print
	  key for HPM so that it can be used more flexibly (default is
	  false)

2004-01-07 17:11  vondele

	* [r1938] environment.F, timings.F: added __HPM section to use
	  IBM's hardware performance monitor

2004-01-07 15:45  krack

	* [r1937] qs_neighbor_lists.F: Additional printing

2004-01-06 16:25  vondele

	* [r1936] cp_fm_types.F: added cp_fm_maxabsrownorm (||A||_inf)

2004-01-06 16:00  tchassai

	* [r1935] xc_derivatives.F, xc_functionals.F: Refactoring the xc
	  routines.

2004-01-06 08:51  vondele

	* [r1933] machine_g95.F: Comment non-fortran stuff.

2004-01-05 16:30  vondele

	* [r1932] cp_fm_types.F, cp_sm_fm_interactions.F, qs_diis.F,
	  qs_localization_methods.F, qs_ot.F: rename cp_fm_maxval in
	  cp_fm_maxabsval to describe more accurately what the routine does

2003-12-30 15:17  tchassai

	* [r1931] xc_rho_set_types.F: Forgot these comments.

2003-12-30 15:14  tchassai

	* [r1930] qs_tddfpt_eigensolver.F, qs_tddfpt_module.F,
	  xc_rho_set_types.F: - A little cleanup of the tddfpt files.
	  - Cleaned (and corrected) comments of xc_rho_set_types.F. Author
	  and
	  Modification History are really useless in the sourcecode since
	  you can
	  easily get them from cvs.
	  - Added a precondition to allocate_rho_set

2003-12-23 08:28  vondele

	* [r1927] qs_collocate_density.F, qs_integrate_potential.F: -
	  atomic forces for tau dependent functionals
	  - changed definition of tau to be consistent with TPSS paper (1/2
	  * ... )

2003-12-22 18:28  vondele

	* [r1926] qs_ks_methods.F: small fix in tau_xc for parallel runs

2003-12-22 15:05  vondele

	* [r1925] l_utils.F, pw_env_methods.F, qs_collocate_density.F,
	  qs_integrate_potential.F, qs_ks_methods.F: added kinetic energy
	  density (tau) to integrate an collocate.

2003-12-22 09:58  vondele

	* [r1924] dft_types.F, qs_collocate_density.F,
	  qs_integrate_potential.F, qs_ks_methods.F, qs_rho_methods.F,
	  qs_rho_types.F: basic changes to allow for the kinetic energy
	  density (tau) to be used for xc

2003-12-21 19:14  vondele

	* [r1923] mathconstants.F: bug fix : define dfac,gamma0,gamma1

2003-12-19 17:32  vondele

	* [r1921] atomic_kind_types.F: improved error message if the kind
	  section for a given atom is missing, and a default is not present

2003-12-19 16:19  gtb

	* [r1918] external_potential_types.F: added NULLIFY(elec_conf)

2003-12-17 17:10  ikuo

	* [r1915] atoms_input.F: appended "_dbl" to
	  topology%bondparm_factor

2003-12-17 13:09  krack

	* [r1913] external_potential_types.F: All-electron configuration
	  removed from the GTH-* data sets

2003-12-17 00:39  ikuo

	* [r1906] atoms_input.F: New &COORD section format...
	  atom_name1 X1 Y1 Z1 [mol_name1]
	  atom_name2 X2 Y2 Z2 [mol_name2]
	  atom_name3 X3 Y3 Z3 [mol_name3]

2003-12-17 00:35  ikuo

	* [r1905] cp_linked_list_3d_r.F: Remove duplicate "USE kinds" for
	  DEC

2003-12-16 18:12  vondele

	* [r1904] machine_nag.F: allow for system calls

2003-12-16 15:03  vondele

	* [r1903] kg_core.F, kg_intra.F, occupations.F, pair_potential.F,
	  qs_core_energies.F: explicitly use the new module

2003-12-16 12:20  gtb

	* [r1901] erf_fn.F: converted to a module to be nag-friendly

2003-12-16 11:34  vondele

	* [r1900] cp_fm_diag.F: remove ';'

2003-12-16 07:32  krack

	* [r1899] xc_pade.F: INTENT(OUT) -> INTENT(INOUT) for pot

2003-12-15 12:54  krack

	* [r1898] ai_kinetic.F, ai_overlap3.F, ai_overlap_new.F,
	  ai_overlap_ppl.F, kg_ppl.F, lib/fftpre.F, lib/fftrot.F,
	  lib/fftstp.F, qs_core_hamiltonian.F, qs_overlap.F: more NAG
	  digestable; some cleaning in ai_*

2003-12-13 22:10  vondele

	* [r1897] memory_utilities.F: a first fix for the -nan options.
	  Only copy the part of the array that is really needed (and
	  defined)

2003-12-13 21:17  vondele

	* [r1896] xc_derivatives.F: no ; on an empty line

2003-12-13 20:32  fawzi

	* [r1895] cp_linked_list_3d_r.F,
	  cp_linked_list__nametype1_.instantiation,
	  cp_linked_list__nametype1_.template, cp_linked_list_fm.F,
	  cp_linked_list_int.F, cp_linked_list_int_ptr.F,
	  cp_linked_list_pw.F, cp_linked_list_rs.F, cp_linked_list_sm.F,
	  cp_linked_list_xc_deriv.F: changed linked list template to allow
	  for private functions (and thus make xc_deriv compare a function
	  and respect maximum line length).

2003-12-12 23:14  fawzi

	* [r1893] OBJECTDEFS, cp_linked_list_3d_r.F,
	  cp_linked_list__nametype1_.instantiation,
	  cp_linked_list_xc_deriv.F, cp_sll_int_ptr_tests.F,
	  cp_sll_int_tests.F, kg_kxc.F, pw_pool_types.F, pw_spline_utils.F,
	  pw_types.F, qs_kpp1_env_methods.F, qs_kpp1_env_types.F,
	  realspace_grid_types.F, xc.F, xc_cs1.F, xc_derivative_desc.F,
	  xc_derivative_set_types.F, xc_derivative_types.F,
	  xc_derivatives.F, xc_exchange_gga.F, xc_functionals.F,
	  xc_functionals_tests.F, xc_ke_gga.F, xc_lyp.F, xc_pade.F,
	  xc_perdew86.F, xc_perdew_wang.F, xc_perdew_zunger.F,
	  xc_rho_set_types.F, xc_tfw.F, xc_thomas_fermi.F, xc_vwn.F,
	  xc_xalpha.F, xc_xbecke88.F: new xc structure

2003-12-12 19:27  vondele

	* [r1892] xc_exchange_gga.F, xc_ke_gga.F: fix an intent(out) bugfix

2003-12-12 16:27  jgh

	* [r1890] atomic_kind_types.F: KIND default matches all

2003-12-12 15:41  vondele

	* [r1889] atom_module.F, atoms_input.F, cg_test.F, dft_types.F,
	  dg_rho0s.F, fermi.F, gopt_f_types.F, kg_debug.F, library_tests.F,
	  mulliken.F, pao_read_section.F, pol_debug.F, pol_debug_ao.F,
	  pol_debug_pw.F, qs_conductivity.F, qs_interactions.F,
	  qs_kpp1_env_methods.F, qs_localization_methods.F,
	  qs_ot_minimizer.F, qs_scf.F, qs_tddfpt_eigensolver.F,
	  topology_pdb.F, topology_util.F, util.F, xc_ke_gga.F, xc_lyp.F,
	  xc_perdew86.F, xc_perdew_wang.F: bug fix : use double precision
	  constants

2003-12-12 10:33  vondele

	* [r1887] qs_localization_methods.F, qs_ot_minimizer.F: bugfix :
	  use double precision constants

2003-12-11 15:34  vondele

	* [r1884] OBJECTDEFS, cp_blacs_calls.F, cp_blacs_env.F,
	  cp_cfm_types.F, cp_fm_diag.F, cp_fm_types.F,
	  cp_sm_fm_interactions.F, distribution_2d_types.F: made a wrapper
	  for all blacs calls

2003-12-11 10:59  vondele

	* [r1879] qs_core_hamiltonian.F: bug fix : nullify all needed
	  pointers

2003-12-10 13:46  vondele

	* [r1877] mathlib.F: correct typo

2003-12-10 13:45  vondele

	* [r1876] mathlib.F: sun bugfix

2003-12-10 07:16  krack

	* [r1875] qs_core_hamiltonian.F: pointer initialized

2003-12-09 22:01  vondele

	* [r1874] qs_integrate_potential.F: Bug fix : another INTENT(out)
	  bug

2003-12-09 19:53  vondele

	* [r1872] machine_nag.F: machine file for the nag linux f95
	  compiler

2003-12-09 14:21  vondele

	* [r1869] fftw_lib.F: a try to add the nag compiler here.

2003-12-09 13:38  vondele

	* [r1865] cp_log_handling.F, environment.F, machine.F,
	  machine_absoft.F, machine_aix.F, machine_dec.F, machine_g95.F,
	  machine_intel.F, machine_irix.F, machine_nag.F, machine_pgi.F,
	  machine_sun.F, machine_t3e.F: move all non-fortran stuff to the
	  machine files. More fixes for nag coming.

2003-12-09 12:07  vondele

	* [r1864] qs_collocate_density.F, realspace_grid_types.F: remove
	  unused OMP lock.

2003-12-09 09:29  tchassai

	* [r1863] xc_derivatives.F, xc_functionals.F: Added the derivative
	  set in the function calls to xc_lsd and xc_lda.

2003-12-08 10:04  vondele

	* [r1862] cp_cfm_basic_linalg.F, energy_optimize.F, kg_pol_coefs.F,
	  library_tests.F, mathconstants.F, pol_coefs.F,
	  pol_fo_kernel_pw.F, pol_force_pw.F, pol_overlap_pw.F,
	  pol_thk_pw.F, qs_localization.F, wfs.F: bug fix :
	  CMPLX(a_dbl,b_dbl) needs third argument to give a double complex
	  result

2003-12-07 16:36  vondele

	* [r1861] qs_core_hamiltonian.F, qs_integrate_potential.F: small
	  changes to compile on IBM (a variable should appear only once in
	  a private clause, and a named critical section should have
	  different names somehow (if in different subroutines ?). I also
	  gave different critical sections for all components of the force,
	  so they will not block each other)

2003-12-07 14:43  jgh

	* [r1860] qs_collocate_density.F, qs_core_hamiltonian.F,
	  qs_integrate_potential.F: OpenMP version

2003-12-06 17:35  krack

	* [r1858] qs_scf.F: bug fix for trps2=0

2003-12-05 17:15  ikuo

	* [r1857] external_potential_types.F: Reverting back to version
	  1.11

2003-12-05 16:25  vondele

	* [r1856] kg_kxc.F, potentials.F, qs_tddfpt_utils.F: more
	  INTENT(INOUT)

2003-12-05 13:36  vondele

	* [r1854] cp_sll__name_el_type__tests.template, hartree.F,
	  initialize_extended_types.F, kg_environment_types.F,
	  kg_pol_coefs.F, pws.F, qs_collocate_density.F, xc.F: bug fix :
	  various instances of incorrect INTENT(OUT)

2003-12-05 13:08  vondele

	* [r1853] level_shift.F: remove hard coded kind(8)

2003-12-05 13:07  vondele

	* [r1852] message_passing.F: avoid possible bugs if calling message
	  passing from a serial code

2003-12-05 13:06  vondele

	* [r1851] qs_scf.F: bug fix : ; not allowed if f95

2003-12-05 13:05  vondele

	* [r1850] xc_exchange_gga.F, xc_ke_gga.F: help absoft compile (is
	  this right ?)

2003-12-05 13:04  vondele

	* [r1849] xc_functionals.F: fix warning about the string length

2003-12-05 13:01  vondele

	* [r1848] distribution_methods.F: bug fix : added OPTIONAL to error

2003-12-05 12:59  vondele

	* [r1847] bfgs_optimizer.F, sparse_matrix_types.F: bug fix : wrong
	  arguments of DCOPY

2003-12-04 08:10  tchassai

	* [r1846] xc.F: Bugfix in GGA 2nd deriv

2003-12-04 00:29  ikuo

	* [r1845] atomic_kind_types.F, external_potential_types.F,
	  lib/mltfftsg.F: Fixes so that it runs on DEC with "-check bounds"

2003-12-02 16:03  vondele

	* [r1844] timings.F: bug fix : initialize variable

2003-12-02 15:34  gtb

	* [r1843] atomic_kind_types.F, atoms_input.F, dft_types.F,
	  external_potential_types.F, kg_force.F, kg_force_numer.F,
	  kg_force_types.F, kg_neighbor_lists.F, kg_ppl.F,
	  qs_interactions.F, qs_neighbor_lists.F, topology_util.F: 1)
	  changed epc_potential_type to elp_potential_type
	  2) new neigbor lists for KG

2003-12-02 15:05  vondele

	* [r1842] qs_rho_methods.F: bug fix : add nullify (of an otherwise
	  unused variable ?)

2003-12-02 14:27  vondele

	* [r1841] extended_system_types.F, fftw_lib.F, force_env_types.F,
	  k290.F, kg_energy_optimize.F, md_environment_types.F, parser.F:
	  provide explicit initial values for a few saved variables (at
	  least helps the intel compiler in debug mode, but makes sense in
	  general)

2003-12-02 11:59  vondele

	* [r1840] gaussian_gridlevels.F: make double precision real

2003-12-01 17:33  vondele

	* [r1839] md_environment_types.F: change to allocate instead of the
	  likely incorrect use of target (the targetted variables are local
	  to the subroutine,I guess they are non-existent after the call)

2003-12-01 17:18  vondele

	* [r1838] cp2k.F: added #if defined(__HMD) so that _dump_allocated
	  will be used more often

2003-12-01 16:47  vondele

	* [r1837] md_environment_types.F: release what you retain ...

2003-12-01 13:49  krack

	* [r1836] distribution_methods.F, particle_types.F,
	  qs_neighbor_list_types.F: lpi handling started

2003-12-01 05:20  cjmundy

	* [r1835] extended_system_initialize.F: samples nhc velocitiest

2003-11-30 15:43  vondele

	* [r1834] dft_types.F: trivial change to input keywords

2003-11-29 17:48  gtb

	* [r1833] kg_density.F, kg_force.F: parallel version works

2003-11-27 18:19  ikuo

	* [r1830] topology_util.F: Cleanup of the bug found by Gloria...

2003-11-27 13:01  gtb

	* [r1828] OBJECTDEFS, cp2k.F, force_env_types.F, kg_core.F,
	  kg_debug.F, kg_density.F, kg_energy_types.F, kg_environment.F,
	  kg_environment_types.F, kg_force.F, kg_force_numer.F,
	  kg_force_types.F, kg_main.F, kg_neighbor_lists.F, kg_ppl.F,
	  kg_rho_methods.F, kg_rho_types.F, md_kg_energies.F: KG with the
	  new structures. Still much to do: only
	  simple KG works (no coefficents yet). Only serial.

2003-11-27 12:48  gtb

	* [r1827] topology_util.F: small fix (please check!)

2003-11-27 05:20  cjmundy

	* [r1826] extended_system_initialize.F, integrator.F,
	  md_conserved_quantities.F, md_run.F, nhc.F,
	  qs_environment_types.F, qs_neighbor_list_types.F,
	  topology_input.F, topology_types.F, topology_util.F: 1) DEC bugs
	  (Viva DEC compiler)
	  2) Parallel thermostats work

2003-11-26 17:37  fawzi

	* [r1825] cp_subsystem_types.F: adding back some needed USE
	  statements

2003-11-26 09:25  jgh

	* [r1824] qs_collocate_density.F: Remove test code for OpenMP

2003-11-26 06:24  krack

	* [r1823] fist_neighbor_lists.F, memory_utilities.F,
	  qs_core_energies.F, qs_neighbor_list_types.F,
	  qs_neighbor_lists.F: update of FIST neighbor lists (not tested)

2003-11-26 02:00  cjmundy

	* [r1822] nhc.F: Silly parallel bugs.
	  I am sure I will find
	  more.

2003-11-25 16:24  jgh

	* [r1821] qs_collocate_density.F: Another npme=0 bug fixed

2003-11-25 15:16  krack

	* [r1820] extended_system_initialize.F: forgotten USE added to make
	  popt compile

2003-11-25 05:16  cjmundy

	* [r1819] OBJECTDEFS, atoms_input.F, cp2k.F, cp_linked_list_3d_r.F,
	  cp_subsystem_types.F, distribution_methods.F, dump.F,
	  extended_system_dynamics.F, extended_system_initialize.F,
	  extended_system_types.F, fist_debug.F, fist_environment_types.F,
	  fist_force.F, fist_main.F, force_env_types.F,
	  initialize_extended_types.F, initialize_pimd_types.F,
	  integrator.F, kg_main.F, linklist_control.F, md.F,
	  md_conserved_quantities.F, md_energies.F, md_environment_types.F,
	  md_fist_energies.F, md_kg_energies.F, md_run.F,
	  molecule_kind_types.F, molecule_types_new.F, nhc.F,
	  qs_environment_types.F, realspace_grid_types.F,
	  transformations.F, velocity_verlet_control.F: 1) Thermostats with
	  new structures
	  2) Fist commented out. Matthias, please update
	  3) md_env rewritten
	  4) md_conserved_quantity works with new structures
	  5) Fixed initialization of velocity bug
	  6) structure_type out out

2003-11-24 15:48  jgh

	* [r1818] realspace_grid_types.F: Bug fix for case with npme=0

2003-11-23 16:48  jgh

	* [r1817] qs_collocate_density.F, qs_integrate_potential.F,
	  realspace_grid_types.F: New version of grid
	  collocation/integration routines - removes all redundencies

2003-11-23 16:46  jgh

	* [r1816] pw_grids.F: Nullify all pointers in grid_construct

2003-11-22 11:56  fawzi

	* [r1815] OBJECTDEFS, atomic_kind_list_types.F, cp_array_i_utils.F,
	  cp_array_logical_utils.F, cp_array_r_utils.F, cp_fm_pool_types.F,
	  cp_lbfgs_optimizer_e_rosen.F, cp_lbfgs_optimizer_gerd_f.F,
	  cp_lbfgs_optimizer_gopt.F,
	  cp_linked_list__nametype1_.instantiation,
	  cp_linked_list_int_ptr.F, cp_rs_pool_types.F,
	  cp_sll_int_ptr_tests.F, cp_sll_int_tests.F,
	  mol_kind_list_types.F, mol_kind_new_list_types.F,
	  mol_new_list_types.F, mol_struct_list_types.F,
	  particle_list_types.F, pw_grids.F: removed unneeded USEs, minor
	  cleanup and fixes

2003-11-22 11:53  fawzi

	* [r1814] cp_linked_list_3d_r.F, pw_pool_types.F, pw_types.F,
	  xc_derivative_types.F, xc_rho_set_types.F: * new xc interface
	  (using xc_rho_set)
	  * pw_pool now caches also simple cr3d arrays (for the new xc
	  interface)

2003-11-21 18:53  ikuo

	* [r1812] periodic_table.F, topology_input.F, topology_types.F,
	  topology_util.F: Allows for choice of vdw radius to be used to
	  generate bonds

2003-11-21 16:56  mcgrath

	* [r1810] atoms_input.F, cntl_input.F, cp2k.F, force_env_types.F,
	  mc_control.F, mc_ensembles.F, mc_misc.F, mc_move_control.F,
	  mc_moves.F, qs_environment.F, qs_environment_methods.F,
	  qs_main.F, qs_mc.F, simulation_cell.F: more up to date version to
	  look for the bug

2003-11-21 02:41  ikuo

	* [r1809] message_passing.F, molecular_states.F, qs_localization.F,
	  topology_util.F: A cleaner version of molecular states...
	  Hopefully.

2003-11-19 17:00  fawzi

	* [r1805] xc_derivative_types.F: added forgotten USE

2003-11-19 16:10  fawzi

	* [r1804] xc_derivative_types.F: smaller fixes, just before the big
	  changes.

2003-11-18 18:27  vondele

	* [r1802] setup_input.F: output on one CPU only

2003-11-18 18:21  ikuo

	* [r1801] topology_util.F: Try this again...

2003-11-18 18:14  ikuo

	* [r1798] topology_util.F: Fix bug to for H2 dimer example to
	  work...

2003-11-18 11:41  vondele

	* [r1797] fist_nonbond_force.F: do not include pbc twice

2003-11-18 10:58  vondele

	* [r1796] particle_types.F: improved format descriptor

2003-11-17 16:28  vondele

	* [r1795] cp_sm_struct.F: bug fix : check the status of the right
	  pointer

2003-11-17 16:03  vondele

	* [r1794] qs_diis_types.F: bug fix : deallocate fully

2003-11-17 15:53  vondele

	* [r1793] pw_pool_types.F: bug fix : deallocate fully

2003-11-17 15:52  vondele

	* [r1792] qs_environment_types.F, qs_scf_types.F: bug fix, give
	  back to the pools

2003-11-17 15:16  vondele

	* [r1791] qs_force.F: useless USE

2003-11-17 13:51  krack

	* [r1790] basis_set_types.F, external_potential_types.F: - possible
	  fix for the IBM "IF leak"
	  - updated and some cleaning

2003-11-17 09:10  vondele

	* [r1789] qs_ks_methods.F, qs_ks_types.F, qs_scf.F: bug fix (leak)
	  : if obtained from a pool, give back to the pool !

2003-11-16 21:57  vondele

	* [r1788] qs_ep_methods.F, qs_ks_methods.F, qs_scf.F,
	  qs_scf_post.F: useless use

2003-11-16 21:45  vondele

	* [r1787] qs_collocate_density.F: bug fix (leak) : move deallocate
	  in the loop

2003-11-16 21:38  vondele

	* [r1786] qs_rho_types.F: bug fix : deallocate tot_rho_*

2003-11-16 21:24  vondele

	* [r1785] qs_scf.F, sparse_matrix_types.F: bug fix : release the
	  created scf_env

2003-11-16 19:02  vondele

	* [r1784] cp_sm_fm_interactions.F: useless use

2003-11-16 17:35  vondele

	* [r1783] molecule_types_new.F: possible bug fix : deallocate lmi

2003-11-16 17:30  vondele

	* [r1782] _el_typename__list_types.instantiation,
	  mol_new_list_types.F: spurious stat check

2003-11-14 19:15  ikuo

	* [r1781] topology_util.F: More cleaning...

2003-11-14 15:43  krack

	* [r1780] gamma.F, orbital_pointers.F: alloc/dealloc updated

2003-11-14 12:42  tchassai

	* [r1778] xc_derivative_types.F: Bugfix.

2003-11-14 10:46  fawzi

	* [r1777] topology_util.F: fixing the bugfix ;(

2003-11-14 10:42  fawzi

	* [r1776] topology_util.F: fixed a small bug (size vs ubound), but
	  probably atom_kind info should be used

2003-11-14 10:41  tchassai

	* [r1775] xc_derivative_types.F: Added xc_rho_set_type for
	  functional calculations.

2003-11-13 23:54  ikuo

	* [r1774] atomic_kind_types.F, atoms_input.F,
	  distribution_methods.F, memory_utilities.F,
	  molecule_kind_types.F, molecule_types_new.F, particle_types.F,
	  qs_localization.F, topology.F, topology_input.F, topology_pdb.F,
	  topology_types.F, topology_util.F: 1. Clean up topology_pack
	  routines
	  2. Started using default_string_length in topology section

2003-11-13 19:28  vondele

	* [r1773] cp_fm_types.F: remove unneeded code

2003-11-13 19:21  vondele

	* [r1772] xc.F: bug fix deallocate stuff

2003-11-13 15:46  vondele

	* [r1771] cp_fm_struct.F: bugfix release all variables

2003-11-13 15:39  vondele

	* [r1770] distribution_2d_types.F: fix leakage in
	  distribution_2d_release

2003-11-13 14:57  vondele

	* [r1769] pw_grids.F: deallocate gidx

2003-11-13 14:14  vondele

	* [r1768] fft_tools.F: fix leak due to fft_get_length

2003-11-13 13:58  vondele

	* [r1767] greens_fn.F, kg_main.F, pw_env_methods.F,
	  simulation_cell.F: first try at cleaning up a bit of the
	  greens_fn leaks

2003-11-13 11:43  vondele

	* [r1766] pws.F: gf : explicit private

2003-11-13 11:31  vondele

	* [r1765] qs_kpp1_env_methods.F, qs_ks_methods.F: remove useless
	  use

2003-11-13 10:52  vondele

	* [r1764] mc_ensembles.F, pw_types.F, realspace_grid_types.F: added
	  allocated_XXX_count

2003-11-13 10:32  vondele

	* [r1763] qs_p_env_types.F: useless USE

2003-11-13 10:31  vondele

	* [r1762] level_shift.F: further experimenting.

2003-11-13 10:21  fawzi

	* [r1761] qs_collocate_density.F: calculate_rho_core now uses
	  pw_pools

2003-11-13 10:18  fawzi

	* [r1760] realspace_grid_types.F: fixing release of rs_grids (leak,
	  thanks Joost)

2003-11-12 21:11  vondele

	* [r1759] pw_spline_utils.F, xc.F: remove useless uses

2003-11-12 21:08  vondele

	* [r1758] qs_integrate_potential.F: remove useless use

2003-11-12 21:04  vondele

	* [r1757] densities.F, greens_fn.F, pws.F, qs_kpp1_env_methods.F,
	  qs_ks_methods.F, qs_ks_types.F, qs_scf_post.F, xc.F: remove
	  useless uses

2003-11-12 20:19  vondele

	* [r1756] qs_environment_types.F: also dealloc rho_core itself

2003-11-12 19:50  vondele

	* [r1755] qs_environment_methods.F: do not deallocate rho_core here
	  (only its coeff)

2003-11-12 15:36  fawzi

	* [r1754] _el_typename__list_types.instantiation,
	  cp_array_r_utils.F, cp_lbfgs_optimizer_e_rosen.F,
	  cp_lbfgs_optimizer_gerd_f.F, cp_lbfgs_optimizer_gopt.F,
	  mol_kind_list_types.F, mol_kind_new_list_types.F,
	  mol_new_list_types.F: fixing more leaks (mol_setup), the old
	  mol_struct and mol_type are still leaking away.

2003-11-12 14:04  vondele

	* [r1753] trajana_methods.F: use fixed deallocation routines

2003-11-12 14:04  vondele

	* [r1752] molecule_kind_types.F: bug fix ? only deallocate
	  associated members

2003-11-12 09:20  fawzi

	* [r1751] band.F, brillouin.F, cp2k.F, cp_fm_struct.F, dft_types.F,
	  fermi.F, qs_environment.F, qs_environment_types.F,
	  qs_scf_types.F: fixing some leaks

2003-11-12 09:17  fawzi

	* [r1750] cp_sm_fm_interactions.F: better test for matrix
	  compatibility.

2003-11-12 09:15  fawzi

	* [r1749] _el_typename__list_types.template,
	  cp__el_name__pool_types.template,
	  cp_array__nametype1__utils.instantiation,
	  cp_array__nametype1__utils.template,
	  cp_lbfgs_optimizer__nametype1_.template,
	  cp_linked_list__nametype1_.template,
	  cp_sll__name_el_type__tests.template: replacig wp -> dp in
	  templates

2003-11-12 08:54  fawzi

	* [r1748] cp_array_r_utils.F, cp_lbfgs_optimizer_e_rosen.F,
	  cp_lbfgs_optimizer_gerd_f.F, cp_lbfgs_optimizer_gopt.F,
	  mol_kind_new_list_types.F: cosmetic diffs between reinstantiating
	  the template and doing the substitution wp -> dp in the
	  instances.

2003-11-11 16:47  ikuo

	* [r1746] input_types.F, setup_input.F: 2nd try at hacking away the
	  cell stuff from the setup section...

2003-11-10 23:11  ikuo

	* [r1745] fist_main.F, kg_main.F, qs_environment.F, setup_input.F,
	  trajana_methods.F: Remove cell stuff from the setup section...

2003-11-10 21:24  mcgrath

	* [r1743] OBJECTDEFS, cp2k.F, environment.F, mc_control.F,
	  mc_ensembles.F, mc_environment_types.F, mc_misc.F,
	  mc_move_control.F, mc_moves.F, qs_mc.F: Alpha version of Monte
	  Carlo stuff

2003-11-10 15:02  vondele

	* [r1741] OBJECTDEFS, atomic_kind_types.F, cp2k.F, environment.F,
	  fist_main.F, kg_main.F, qs_environment.F, trajana_methods.F:
	  added a very early version of a trajectory analysis tool. Right
	  now not functional

2003-11-10 00:05  ikuo

	* [r1739] topology_types.F, topology_util.F: Fix to work for
	  pyridine.inp

2003-11-09 18:21  vondele

	* [r1738] qs_ot.F, qs_ot_scf.F, qs_scf.F: Added some small
	  additional functionality for OT

2003-11-09 17:41  vondele

	* [r1737] qs_environment_types.F: step around maxmo pools for the
	  time being

2003-11-09 16:49  vondele

	* [r1736] md_energies.F, md_environment_types.F, md_run.F,
	  qs_scf.F, velocity_verlet_control.F: Added a little extra timing
	  and iteration information
	  scf_iteration count
	  md time / step

2003-11-07 17:32  vondele

	* [r1735] qs_diis.F, qs_scf.F: removed USEless USEs

2003-11-07 16:28  vondele

	* [r1734] environment.F: unspecified.ener is easier to use than
	  '(not specified).ener' :-)

2003-11-07 15:00  krack

	* [r1733] qs_rho_methods.F, qs_scf_post.F: just a more reasonable
	  name and print also the forgotten density matrix for spin 2

2003-11-07 13:24  vondele

	* [r1732] particle_types.F: do not fold particles in the box when
	  writing

2003-11-07 12:04  vondele

	* [r1731] scf_control_types.F: added stop_parser for unmatched
	  keywords in &SCF

2003-11-07 11:02  krack

	* [r1730] qs_scf.F, sparse_matrix_types.F: - improved atomic guess
	  for spin polarized systems
	  - no full matrices are used any longer

2003-11-07 09:15  tchassai

	* [r1729] kg_kxc.F: Bugfix for derivative_set.

2003-11-07 07:19  tchassai

	* [r1728] xc.F, xc_derivatives.F: Fixed the uninitialized pointer
	  to derivative_set in xc.F

2003-11-06 21:53  ikuo

	* [r1727] molecule_input.F, topology_control.F: molecule_input.F
	  got split up...
	  
	  most of topology_control.F is in topology.F now...

2003-11-06 21:46  ikuo

	* [r1726] qs_localization.F, topology.F, topology_types.F,
	  topology_util.F: Fix some leaks...

2003-11-06 17:42  gtb

	* [r1725] xc_derivatives.F: allows also order=3

2003-11-06 13:38  vondele

	* [r1724] molecular_states.F: bug fix : do not redefine nmol
	  incorrectly

2003-11-06 13:20  krack

	* [r1723] topology_util.F: bug for ntheta=0 fixed, but there may be
	  more instances with similar bugs

2003-11-06 09:18  vondele

	* [r1721] dft_types.F, qs_core_hamiltonian.F, qs_environment.F,
	  qs_wf_history_methods.F, qs_wf_history_types.F: Implemented Nth
	  order PS extrapolation

2003-11-06 08:30  tchassai

	* [r1720] xc_derivative_types.F: Reanimated the allocation of data
	  arrays in the xc_derivative_type.

2003-11-06 01:37  ikuo

	* [r1718] OBJECTDEFS, atomic_kind_types.F, atoms_input.F,
	  cntl_input.F, distribution_methods.F, fist_main.F,
	  force_fields.F, input_types.F, kg_main.F, kinds.F,
	  memory_utilities.F, mol_kind_new_list_types.F,
	  molecular_states.F, molecule_kind_types.F, molecule_types.F,
	  molecule_types_new.F, particle_types.F, qs_core_energies.F,
	  qs_environment.F, qs_localization.F, qs_neighbor_lists.F,
	  qs_scf.F, qs_scf_post.F, setup_input.F, topology.F,
	  topology_input.F, topology_pdb.F, topology_psf.F,
	  topology_types.F, topology_util.F: New input for QS:
	  1) No more &MOLECULE (will
	  add better version later)
	  2) Use only one call to
	  topology control.
	  3) use NEW molecule structures in
	  molecular states code.
	  4) try with examples:
	  
	  H2O.inp
	  H20-32.inp
	  molecular_states.inp

2003-11-05 16:32  tchassai

	* [r1717] xc_cs1.F, xc_exchange_gga.F, xc_functionals.F,
	  xc_functionals_tests.F, xc_ke_gga.F, xc_lyp.F, xc_pade.F,
	  xc_perdew86.F, xc_perdew_wang.F, xc_perdew_zunger.F, xc_tfw.F,
	  xc_thomas_fermi.F, xc_vwn.F, xc_xalpha.F: Introduced the
	  derivative_set into the different functional calculation
	  modules.

2003-11-04 13:36  vondele

	* [r1716] qs_wf_history_methods.F, qs_wf_history_types.F:
	  Implemented linear PS extrapolation

2003-11-04 13:35  vondele

	* [r1715] qs_mo_methods.F, qs_ot.F: USEless, added check

2003-11-04 13:04  vondele

	* [r1714] cp_fm_basic_linalg.F: but keep beta=0 if matrix_b is not
	  present

2003-11-04 12:49  vondele

	* [r1713] cp_fm_basic_linalg.F: cp_fm_scale_and_add : changed the
	  default for beta from 0.0 to 1.0 (i.e. if present, add it, not
	  ignore it)

2003-11-03 13:59  vondele

	* [r1712] xc_functionals.F: bug fix : derivate_set%data starts at
	  zero.

2003-10-31 15:58  vondele

	* [r1711] distribution_methods.F: allocate zero-sized arrays
	  instead of having a nullified pointer.

2003-10-31 14:58  tchassai

	* [r1710] kg_kxc.F, xc.F, xc_derivative_types.F, xc_derivatives.F:
	  Revert to old state regarding xc_control in derivative_set to
	  make
	  cp2k build again.

2003-10-31 14:19  fawzi

	* [r1708] OBJECTDEFS, bfgs_optimizer.F, control_module.F, cp2k.F,
	  cp_fragment_types.F, cp_subsystem_types.F, dump.F,
	  energy_optimize.F, fist_force.F, fist_main.F,
	  fit_force_control.F, force_control.F, force_env_types.F,
	  force_fit.F, geo_opt.F, gopt_f_types.F, integrator.F, kg_main.F,
	  md_energies.F, md_environment_types.F, md_qs_energies.F,
	  md_run.F, pao_env_methods.F, pao_glob_angles_methods.F,
	  pao_qs_env_methods.F, pol_debug.F, pol_debug_ao.F,
	  pol_debug_pw.F, pol_force.F, pol_force_ao.F, pol_force_pw.F,
	  pol_overlap.F, pol_overlap_ao.F, pol_overlap_pw.F,
	  qs_environment_types.F, qs_geoopt.F, qs_main.F, qs_md.F,
	  tbmd_debug.F, tbmd_force.F, tbmd_module.F,
	  velocity_verlet_control.F: renamed fragement->subsys
	  force_control->force_env_types removed qs from generic files.
	  see tools/replacer.py for the replace script

2003-10-31 10:47  tchassai

	* [r1707] kg_kxc.F, xc.F, xc_derivative_types.F, xc_derivatives.F:
	  Integrated xc_control into xc_derivative_set_type for a more
	  compact code.

2003-10-30 16:56  tchassai

	* [r1706] kg_kxc.F, qs_kpp1_env_methods.F, qs_kpp1_env_types.F,
	  xc.F, xc_derivative_types.F, xc_derivatives.F, xc_functionals.F:
	  Working towards the new derivative_types. Introduced the
	  derivative_set,
	  which will replaces the current pot.

2003-10-28 09:35  vondele

	* [r1704] ai_coulomb.F, ai_derivatives.F, ai_kinetic.F,
	  ai_nuclear.F, ai_overlap.F, ai_overlap3.F, ai_overlap_new.F,
	  ai_overlap_ppl.F, ai_verfc.F, atomic_kind_list_types.F,
	  atomic_kind_types.F, atomic_kinds.F, basis_set_types.F,
	  bfgs_optimizer.F, convert_units.F, cp_array_i_utils.F,
	  cp_array_logical_utils.F, cp_array_r_utils.F,
	  cp_b_matrix_structure.F, cp_blacs_env.F, cp_block_matrix.F,
	  cp_cfm_basic_linalg.F, cp_cfm_diag.F, cp_cfm_types.F,
	  cp_e_rosenbrok_function.F, cp_fm_basic_linalg.F,
	  cp_fm_cholesky.F, cp_fm_diag.F, cp_fm_pool_types.F,
	  cp_fm_struct.F, cp_fm_types.F, cp_fm_vect.F, cp_fragment_types.F,
	  cp_lbfgs.F, cp_lbfgs_optimizer_e_rosen.F,
	  cp_lbfgs_optimizer_gerd_f.F, cp_lbfgs_optimizer_gopt.F,
	  cp_lbfgs_optimizer_tests.F, cp_linked_list_fm.F,
	  cp_linked_list_int.F, cp_linked_list_int_ptr.F,
	  cp_linked_list_pw.F, cp_linked_list_rs.F, cp_linked_list_sm.F,
	  cp_log_handling.F, cp_matrix_utils.F, cp_output_handling.F,
	  cp_para_env.F, cp_para_types.F, cp_rs_pool_types.F,
	  cp_sll_int_ptr_tests.F, cp_sll_int_tests.F,
	  cp_sm_fm_interactions.F, cp_sm_pool_types.F, cp_sm_struct.F,
	  cp_sp_iterators.F, cube_utils.F, dft_types.F,
	  distribution_1d_types.F, distribution_2d_types.F,
	  distribution_methods.F, environment.F,
	  external_potential_types.F, fist_force_numer.F,
	  fist_neighbor_lists.F, fist_nonbond_force.F, force_field_types.F,
	  functionals.F, gamma.F, gaussian_gridlevels.F, gopt_f_types.F,
	  integrator.F, kg_core.F, kg_density.F, kg_force.F, kg_intra.F,
	  kg_neighbor_lists.F, kg_ppl.F, l_utils.F, lebedev.F,
	  level_shift.F, linklist_verlet_list.F, mathlib.F,
	  md_qs_energies.F, memory_utilities.F, mol_kind_list_types.F,
	  mol_kind_new_list_types.F, mol_new_list_types.F,
	  mol_struct_list_types.F, molecular_states.F,
	  molecule_kind_types.F, mulliken.F,
	  orbital_transformation_matrices.F, pao_bas_projection_types.F,
	  pao_env_methods.F, pao_glob_angles_methods.F,
	  pao_l_angles_methods.F, pao_obj_function.F, pao_plain_rot.F,
	  pao_plain_rot_tests.F, pao_proj_methods.F, pao_qs_env_methods.F,
	  pao_read_section.F, pao_types.F, pao_types_tests.F,
	  pao_unitary_t.F, pao_utils.F, particle_list_types.F,
	  particle_types.F, physcon.F, preconditioner.F, pw_env_methods.F,
	  pw_env_types.F, pw_pool_types.F, pw_spline_utils.F,
	  qs_charges_types.F, qs_collocate_density.F, qs_conductivity.F,
	  qs_core_energies.F, qs_core_hamiltonian.F, qs_diis.F,
	  qs_diis_types.F, qs_energy.F, qs_energy_types.F,
	  qs_environment_methods.F, qs_environment_types.F,
	  qs_ep_methods.F, qs_ep_types.F, qs_force.F, qs_force_types.F,
	  qs_geoopt.F, qs_integrate_potential.F, qs_interactions.F,
	  qs_kpp1_env_methods.F, qs_kpp1_env_types.F, qs_ks_methods.F,
	  qs_ks_types.F, qs_localization.F, qs_localization_methods.F,
	  qs_matrix_pools.F, qs_md.F, qs_mo_methods.F, qs_mo_types.F,
	  qs_neighbor_list_types.F, qs_neighbor_lists.F, qs_ot.F,
	  qs_ot_eigensolver.F, qs_ot_minimizer.F, qs_ot_scf.F,
	  qs_overlap.F, qs_p_env_methods.F, qs_p_env_types.F,
	  qs_p_sparse_psi.F, qs_parser.F, qs_rho_methods.F, qs_rho_types.F,
	  qs_scf.F, qs_scf_post.F, qs_scf_types.F, qs_wf_history_methods.F,
	  qs_wf_history_types.F, scf_control_types.F, simulation_cell.F,
	  sparse_matrix_types.F, xc.F, xc_derivative_desc.F,
	  xc_derivative_types.F, xc_derivatives.F: wp -> dp change, script
	  in cp2k/tools

2003-10-27 17:29  vondele

	* [r1703] qs_diis.F, qs_tddfpt_utils.F: remove unused USE
	  statements

2003-10-26 21:16  vondele

	* [r1702] OBJECTDEFS, level_shift.F, qs_scf_post.F: experimental
	  routine for level shifting

2003-10-26 16:31  vondele

	* [r1701] qs_localization.F, qs_scf_post.F: centers become an
	  argument of the wannier computation

2003-10-26 16:11  gtb

	* [r1699] cntl_input.F, environment.F, fist_main.F, input_types.F,
	  kg_main.F: removed the redundant component run_type from
	  setup_parameter_types,
	  now also FIST and KG use the globenv%run_type component

2003-10-26 15:51  vondele

	* [r1698] qs_scf.F, qs_scf_post.F: started splitting in qs_scf_post
	  and added a few comments

2003-10-26 13:14  vondele

	* [r1697] OBJECTDEFS, qs_scf.F, qs_scf_post.F: Moved the post scf
	  calculations to a new module (qs_scf_post).

2003-10-25 21:22  cjmundy

	* [r1696] constraint.F: Found some wasps

2003-10-25 20:27  cjmundy

	* [r1695] constraint.F: More mosquitoesi

2003-10-25 20:10  cjmundy

	* [r1694] constraint.F, initialize_molecule_types.F, linklists.F:
	  Bug fixes for constraints

2003-10-23 23:50  cjmundy

	* [r1693] constraint.F, linklists.F, molecular_states.F,
	  molecule_input.F, molecule_types.F, qs_localization.F,
	  topology_control.F, topology_pdb.F, topology_psf.F,
	  topology_util.F: Cleaning and 4x6 constraints (untested).
	  Don't worry Joost, we will have NH3
	  in no time.

2003-10-23 19:52  vondele

	* [r1692] cp_cfm_diag.F: give more workspace to zheevd (bug in
	  Scalapack)

2003-10-20 19:07  vondele

	* [r1691] pw_grids.F: small stuff : replace constant by HUGE, split
	  memory check

2003-10-20 07:40  gtb

	* [r1690] xc.F: corrected stupid missprint

2003-10-19 01:34  cjmundy

	* [r1689] fist_neighbor_lists.F, fist_nonbond_force.F,
	  linklist_control.F: NPT fix. Performace still seems OK..
	  Will test more.

2003-10-18 18:54  gtb

	* [r1688] kg_kxc.F, xc.F: some bugs removed, a little cleaning

2003-10-17 13:23  tchassai

	* [r1687] dft_types.F, kg_kxc.F, qs_ks_methods.F,
	  qs_tddfpt_eigensolver.F, qs_tddfpt_module.F, xc.F,
	  xc_derivative_types.F, xc_derivatives.F: introduced a new type:
	  xc_control_type, to have the functional related
	  control parameters in one place.

2003-10-17 12:45  krack

	* [r1686] particle_types.F: accessing only pointers which are
	  present

2003-10-17 08:56  krack

	* [r1685] atomic_kind_types.F, atoms_input.F, dump.F, kg_main.F,
	  particle_types.F, qs_core_hamiltonian.F, qs_environment.F,
	  qs_ep_methods.F, qs_matrix_pools.F, qs_overlap.F,
	  qs_p_sparse_psi.F, qs_scf.F, topology_util.F: - usage of the
	  obsolete particle_type components avoided in many locations
	  - obsolete components are still present to avoid trouble, because
	  of possibly
	  indirect access via pnode

2003-10-16 08:45  tchassai

	* [r1684] dft_types.F, qs_tddfpt_module.F, xc.F: finished replacing
	  ftags with gradient_functionals and crossterms

2003-10-16 07:10  tchassai

	* [r1683] kg_kxc.F: eliminated the ftags

2003-10-15 15:14  tchassai

	* [r1682] dft_types.F, kg_kxc.F, qs_ks_methods.F, xc.F,
	  xc_derivatives.F, xc_functionals.F: Working to make xc clearer.
	  ftags is being split into two separate
	  arrays: gradient_functionals and crossterms.

2003-10-15 13:34  tchassai

	* [r1681] OBJECTDEFS, dft_types.F, pw_xc.F, qs_ks_methods.F, xc.F:
	  Cleaning up xc a bit.

2003-10-15 13:16  tchassai

	* [r1680] xc_derivative_types.F, xc_derivatives.F: Update on the
	  new xc derivatives interface. Nothing working yet.

2003-10-14 11:28  tchassai

	* [r1679] xc_derivative_types.F: - implemented xc_derivative_create
	  - added xc_derivative_set_create

2003-10-14 08:46  tchassai

	* [r1678] OBJECTDEFS, xc_derivative_desc.F, xc_derivative_types.F:
	  - split the module xc_derivative_desc from xc_derivative_types

2003-10-10 15:02  krack

	* [r1677] initialize_extended_types.F: to get popt working

2003-10-10 13:39  krack

	* [r1676] md_qs_energies.F: now using force_env instead of qs_env

2003-10-10 13:38  krack

	* [r1675] cp_fragment_types.F, dump.F, initialize_extended_types.F,
	  qs_environment_types.F, qs_md.F, qs_scf.F: init of POINTERs to
	  get PGI sopt working

2003-10-10 09:19  krack

	* [r1674] qs_md.F: lost nullify recovered

2003-10-09 17:11  krack

	* [r1673] initialize_extended_types.F, qs_md.F: some bugs fixed,
	  but still not working properly

2003-10-09 17:08  krack

	* [r1672] qs_parser.F: bug fix

2003-10-09 15:59  vondele

	* [r1671] environment.F: use FFTSG if the user given library does
	  not exist

2003-10-09 15:41  krack

	* [r1670] particle_types.F, qs_parser.F: PDB format considered as
	  special case

2003-10-09 10:51  krack

	* [r1665] qs_environment.F: missing calls recovered

2003-10-08 16:57  krack

	* [r1664] bfgs_optimizer.F: BFGS/PRFO optimizer from Allchem/MSINDO
	  adapted to CP2K by Nisanth Nair

2003-10-08 16:55  krack

	* [r1663] OBJECTDEFS, atomic_kind_types.F, distribution_methods.F,
	  environment.F, fist_main.F, force_field_types.F, global_types.F,
	  gopt_f_types.F, initialize_extended_types.F,
	  initialize_molecule_types.F, integrator.F,
	  md_conserved_quantities.F, md_qs_energies.F,
	  molecule_kind_types.F, molecule_types_new.F, pao_env_methods.F,
	  particle_types.F, pw_env_methods.F, qs_environment.F,
	  qs_environment_methods.F, qs_environment_types.F,
	  qs_ep_methods.F, qs_geoopt.F, qs_md.F, qs_parser.F,
	  string_utilities.F, timings.F, velocity_verlet_control.F: - new
	  molecule_kind and molecule structures elaborated
	  - parallelization via molecules
	  - new read_particle_set routine for general format input
	  - QS parser updated to digest also horizontal tabs
	  => the missing feature in the parser from Joost wish list
	  - QS MD for NVE should work

2003-10-08 12:35  vondele

	* [r1662] qs_localization.F: added NULLIFY to keep pgf happy

2003-10-08 10:41  vondele

	* [r1661] qs_ep_methods.F, qs_kpp1_env_methods.F, qs_rho_methods.F,
	  qs_scf.F: remove unused USEd subroutine

2003-10-08 10:31  vondele

	* [r1660] functionals.F, qs_collocate_density.F,
	  qs_integrate_potential.F: avoid the use of dp as a variable name

2003-10-08 08:37  vondele

	* [r1659] qs_environment.F: change needed to help pgf90 compile the
	  file

2003-10-07 14:37  fawzi

	* [r1658] cp_fragment_types.F: * removed private to ease
	  conversion, but do as if it were there

2003-10-07 14:18  vondele

	* [r1657] environment.F, global_types.F, qs_localization.F,
	  qs_scf.F: added wannier none

2003-10-07 13:35  fawzi

	* [r1656] atomic_kind_list_types.F, cp2k.F, cp_error_handling.F,
	  cp_fragment_types.F, cp_log_handling.F, dump.F, environment.F,
	  force_control.F, gopt_f_types.F, md_qs_energies.F,
	  message_passing.F, mol_kind_list_types.F,
	  mol_struct_list_types.F, pao_env_methods.F,
	  pao_glob_angles_methods.F, pao_qs_env_methods.F,
	  particle_list_types.F, particle_types.F, qs_core_hamiltonian.F,
	  qs_energy.F, qs_environment.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_ep_methods.F, qs_geoopt.F,
	  qs_localization.F, qs_localization_methods.F, qs_main.F, qs_md.F,
	  qs_overlap.F, sparse_matrix_types.F: * began fully using
	  force_env as interface for the various run types
	  - only in QS for the moment, but never uses qs_env directly,
	  should work straight away even for fist and kg)
	  - cell changes not yet considered
	  - compatibility release: uses many old calls to give the old
	  behaviour, but many things could be done much better and in a
	  more clean way (especially wrt. to restart, input output)
	  * updated fragment
	  - added Matthias's new moelcule structure
	  - enforced private in existing code (but left non private)
	  - added pnode (for the time being, but to be removed)
	  * qs_env now directly uses a fragment for its particles,
	  molecules,...
	  - thighter integration with force_env, in future the
	  initialization of the fragment should be separated from the one
	  of qs_env
	  * minor fixes
	  - better logger handling in cp_error
	  - minor stuff

2003-10-07 13:22  fawzi

	* [r1655] OBJECTDEFS: added lists for Matthias's new molecule
	  structures.

2003-10-07 13:21  fawzi

	* [r1654] cp__el_name__pool_types.template, cp_fm_pool_types.F,
	  cp_rs_pool_types.F: changed comment that tells that the .F files
	  are generated automatically through a template.

2003-10-07 13:16  fawzi

	* [r1653] cp_array__nametype1__utils.template, cp_array_i_utils.F,
	  cp_array_logical_utils.F, cp_array_r_utils.F,
	  cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_e_rosen.F, cp_lbfgs_optimizer_gerd_f.F,
	  cp_lbfgs_optimizer_gopt.F, cp_linked_list__nametype1_.template,
	  cp_linked_list_fm.F, cp_linked_list_int.F,
	  cp_linked_list_int_ptr.F, cp_linked_list_pw.F,
	  cp_linked_list_rs.F, cp_linked_list_sm.F: *added more visible
	  comment to template instances, that tells that they are
	  automatically generated via a template.

2003-10-07 13:11  fawzi

	* [r1652] _el_typename__list_types.instantiation,
	  _el_typename__list_types.template, mol_kind_new_list_types.F,
	  mol_new_list_types.F: - list type for Matthias's new molecule
	  structures.
	  - better deallocation handling of lists.

2003-10-07 10:28  vondele

	* [r1651] global_types.F: nice physcons print at medium

2003-10-07 10:22  vondele

	* [r1650] simulation_cell.F: stop on unknown keyword, allow for
	  UNIT{S}

2003-10-07 10:06  vondele

	* [r1649] global_types.F: new setting for printout. Medium and OT
	  now compatible (i.e. mo_eigenvalues moved), smaller changes

2003-10-07 10:05  vondele

	* [r1648] qs_localization_methods.F: intendation

2003-10-02 11:16  vondele

	* [r1647] environment.F, global_types.F, qs_localization.F,
	  qs_localization_methods.F: added DIRECT to the wannier mini
	  options {DIRECT,JACOBI,CRAZY}

2003-10-02 10:20  vondele

	* [r1646] qs_scf.F, realspace_grid_types.F: print cubes centered
	  around approx 0

2003-10-02 08:24  vondele

	* [r1645] qs_environment_methods.F, qs_ks_methods.F: remove unused
	  use statements

2003-10-01 17:06  vondele

	* [r1644] qs_localization.F, qs_localization_methods.F: included a
	  good initial guess, and fixed a bug

2003-10-01 15:01  vondele

	* [r1643] environment.F, global_types.F, qs_localization.F,
	  qs_localization_methods.F, qs_scf.F: made crazy localization the
	  default

2003-09-30 17:59  vondele

	* [r1642] qs_localization_methods.F: introduction of the
	  crazy_rotations

2003-09-29 14:29  vondele

	* [r1641] qs_localization_methods.F: moving towards 3pnt mini

2003-09-29 12:48  vondele

	* [r1640] qs_localization_methods.F: Started using the
	  preconditioner

2003-09-26 13:47  tchassai

	* [r1638] OBJECTDEFS, kinds.F, xc_derivative_types.F: New types for
	  functional calculations (including derivatives).

2003-09-26 08:32  tchassai

	* [r1637] xc.F: Bugfix for GGA

2003-09-24 22:42  cjmundy

	* [r1635] qs_localization_methods.F: Added routine for
	  preconditioner. Not used in CG yet

2003-09-24 14:17  fawzi

	* [r1634] cp_sm_fm_interactions.F, distribution_2d_types.F: * added
	  flat_local_rows/cols
	  * fixed bug related to mixing different kinds (OHHOHH vs OOHHHHH)
	  in parallel

2003-09-24 14:12  fawzi

	* [r1633] topology_util.F: offset begins at 0 ;-)

2003-09-24 14:10  fawzi

	* [r1632] cp_para_types.F: better comment to para_env%group

2003-09-24 14:09  fawzi

	* [r1631] cp_matrix_utils.F: better cp_sm_write (but also check out
	  cp_sm_output)

2003-09-24 14:08  fawzi

	* [r1630] cntl_input.F: nicer error message

2003-09-24 12:29  tchassai

	* [r1629] xc.F: forgot to delete the old line

2003-09-24 12:21  tchassai

	* [r1628] xc.F: * changed a pot=0 into a BLAS call

2003-09-24 09:45  jgh

	* [r1627] atom_module.F, atom_util.F, environment.F,
	  global_types.F, orbital_transformation_matrices.F, qs_main.F,
	  qs_ot.F, qs_ot_eigensolver.F, qs_ot_minimizer.F: Robodoc related
	  changes by Thierry Deutsch

2003-09-23 09:00  vondele

	* [r1626] qs_localization_methods.F: more line search options

2003-09-20 00:30  cjmundy

	* [r1625] molecular_states.F: DEC compiler fix

2003-09-19 13:56  vondele

	* [r1624] molecular_states.F, qs_scf.F: took care of the overlap
	  matrix

2003-09-19 11:40  jgh

	* [r1623] k290.F, lib/ctrig.F, machine_intel.F: small changes for
	  ifc compiler by Thierry Deutsch

2003-09-18 15:40  tchassai

	* [r1622] md_qs_energies.F: Bugfix

2003-09-18 14:38  vondele

	* [r1621] molecular_states.F, qs_localization_methods.F, qs_scf.F:
	  added extra features and output for a molecular state analysis

2003-09-18 13:51  tchassai

	* [r1620] dft_types.F, parser.F, qs_tddfpt_module.F, xc.F: * added
	  an option to use different functionals in the dft and tddfpt
	  calculations respectively. Use the same keywords (for funtionals)
	  in
	  the &tddfpt ... &end section as in the &dft ... &end section.

2003-09-17 16:00  vondele

	* [r1618] cp_cfm_diag.F, qs_localization_methods.F: first try at
	  direct minimization for wannier orbitals

2003-09-17 07:56  vondele

	* [r1617] OBJECTDEFS, cp_cfm_basic_linalg.F, cp_cfm_diag.F,
	  cp_cfm_types.F, cp_fm_types.F: Additional complex full matrix
	  functionality added.

2003-09-16 17:03  krack

	* [r1616] OBJECTDEFS, environment.F, qs_main.F, qs_simple_md.F:
	  Simple MD for QS removed

2003-09-16 16:58  krack

	* [r1615] md.F, md_qs_energies.F, qs_md.F,
	  velocity_verlet_control.F: Restart of QS MD improved and
	  temperature scaling introduced

2003-09-16 16:29  cjmundy

	* [r1613] convert_units.F, cp2k_units.F: Cleaned up time convert
	  to make use of MK's new
	  additions. Now, convert_units
	  is very modular and general.
	  Please use this instead of
	  physcon.F

2003-09-16 01:15  ikuo

	* [r1608] global_types.F, qs_localization.F, qs_scf.F: Separte the
	  functionality of localization and molecular states.

2003-09-15 23:40  ikuo

	* [r1607] OBJECTDEFS: Forgot this

2003-09-15 23:02  cjmundy

	* [r1606] cntl_input.F, convert_units.F, dft_structure_control.F,
	  ewald_parameters_types.F, ewalds.F, fist_debug.F,
	  fist_environment_types.F, fist_force.F, fist_force_numer.F,
	  fist_main.F, fist_neighbor_lists.F, fist_nonbond_force.F,
	  force_control.F, force_fields.F, kg_main.F, linklist_control.F,
	  molecular_states.F, pair_potential.F, pair_potential_types.F:
	  Some cleaning.
	  added &EWALD

2003-09-15 16:53  krack

	* [r1605] md_qs_energies.F, qs_md.F: Append the new MD data to the
	  existing MD file for a restarted QS MD
	  (seems to work basically, but needs more tests)

2003-09-15 16:51  krack

	* [r1604] qs_parser.F: optional arg added to open_file utility

2003-09-15 16:50  krack

	* [r1603] dump.F: enable restart of QS MD via dump file

2003-09-15 11:41  vondele

	* [r1602] cp_lbfgs.F: correct syntax is a good thing

2003-09-15 11:11  vondele

	* [r1601] cp_lbfgs.F: some more digits in iterate.dat

2003-09-15 09:45  krack

	* [r1600] qs_simple_md.F: temperature scaling

2003-09-12 09:15  krack

	* [r1597] gopt_f_types.F: better scaling for first step

2003-09-11 22:03  fawzi

	* [r1596] cp_e_rosenbrok_function.F,
	  cp_lbfgs_optimizer__nametype1_.instantiation,
	  cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_e_rosen.F, cp_lbfgs_optimizer_gerd_f.F,
	  cp_lbfgs_optimizer_gopt.F, cp_lbfgs_optimizer_tests.F,
	  dft_types.F, fist_main.F, force_control.F, gopt_f_types.F,
	  integrator.F, kg_main.F, md.F, pao_obj_function.F,
	  qs_environment.F, qs_environment_types.F, qs_geoopt.F, qs_md.F,
	  qs_scf.F, simulation_cell.F: * refactored lbfgs optimizer
	  * rescaling of optimizer (now first line search is OK)
	  * better interface for force_env
	  * minor enhancements

2003-09-11 09:51  krack

	* [r1595] gopt_f_types.F: Print interatomic distances, if requested

2003-09-11 09:44  tchassai

	* [r1594] memory_utilities.F, molecule_input.F: Bugfix for
	  SUN/Solaris. The reallocate_str1 subroutine in memory_utilities
	  doesn't work on SUN. The problem lies in the parameter list. If
	  the parameter
	  remains character(*) it works for arbitrary length strings (up to
	  20 before
	  because 20 was hardcoded for the temp array) but deallocate can't
	  determine
	  how many bytes it should free.

2003-09-10 16:25  krack

	* [r1591] OBJECTDEFS, environment.F, global_types.F, qs_main.F,
	  qs_simple_md.F: Simple MD module for QS for intermediate use.

2003-09-10 16:22  krack

	* [r1590] physcon.F: Updated to CODATA 1998 values of the
	  fundamental physical constants

2003-09-10 12:40  tchassai

	* [r1589] sparse_matrix_types.F: Bugfix

2003-09-10 08:11  krack

	* [r1588] qs_core_energies.F, qs_neighbor_lists.F: bug fix

2003-09-09 12:59  jgh

	* [r1587] pw_grids.F: fixed typo

2003-09-09 09:39  tchassai

	* [r1586] kg_neighbor_lists.F: Bugfix: Shortened some identifiers
	  that were longer than 31 characters.

2003-09-09 09:15  fawzi

	* [r1585] qs_md.F, qs_scf.F, scf_control_types.F: usability
	  enhancements: touch EXIT to stop a calculation in progress,
	  restart writte each 10 iterations if no convergence is reached
	  (can be changed).

2003-09-09 09:13  fawzi

	* [r1584] gopt_f_types.F, qs_geoopt.F: fixed parallel runs, needs
	  refactoring

2003-09-09 07:24  fawzi

	* [r1583] qs_geoopt.F: first geo_opt version.

2003-09-08 15:08  fawzi

	* [r1582] cp_sm_fm_interactions.F: commented out check of
	  sm_plus_fm_fm_t and sm_fm_matrix multiply

2003-09-08 14:46  fawzi

	* [r1581] cp_sm_fm_interactions.F: the long due junkification, that
	  both Joost and me kept forgetting...

2003-09-08 14:09  fawzi

	* [r1580] qs_environment_methods.F: removed debug output

2003-09-08 12:00  fawzi

	* [r1579] OBJECTDEFS, cp_lbfgs_optimizer__nametype1_.instantiation,
	  cp_lbfgs_optimizer_gopt.F, gopt_f_types.F: first geo_opt update.

2003-09-08 12:00  fawzi

	* [r1578] cp_array__nametype1__utils.template, cp_array_i_utils.F,
	  cp_array_logical_utils.F, cp_array_r_utils.F, cp_blacs_env.F,
	  cp_error_handling.F, cp_fragment_types.F, cp_local_lists_types.F,
	  cp_sm_fm_interactions.F, cp_sm_struct.F, dft_types.F,
	  distribution_1d_types.F, distribution_2d_types.F,
	  distribution_methods.F, fist_environment_types.F, fist_main.F,
	  force_control.F, initialize_molecule_types.F, molecule_input.F,
	  qs_core_energies.F, qs_environment.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_main.F, qs_neighbor_lists.F,
	  sparse_matrix_types.F: * cleanup of distribution 1d/2d
	  * minor fixes

2003-09-05 18:05  gtb

	* [r1577] OBJECTDEFS, kg_core.F, kg_debug.F, kg_density.F,
	  kg_energy_optimize.F, kg_energy_utils.F, kg_environment_types.F,
	  kg_force.F, kg_force_numer.F, kg_force_types.F, kg_main.F,
	  kg_neighbor_lists.F, kg_ppl.F, md.F, md_kg_energies.F,
	  qs_interactions.F, xc.F: new potential type for KG, some bug
	  fixed

2003-09-05 12:09  jgh

	* [r1576] pw_grids.F: Faster pw_grid_distribute (may change results
	  slightly)

2003-09-05 04:45  cjmundy

	* [r1574] convert_units.F, cp2k_units.F, fist_main.F: tau_nhc in
	  1/cm seems to work now

2003-09-04 17:04  krack

	* [r1572] functionals.F, xc_functionals.F: Temporary hack to have
	  PBE using the old routines

2003-09-04 10:25  vondele

	* [r1571] sparse_matrix_types.F: bug fix

2003-09-03 00:20  ikuo

	* [r1570] topology_util.F: Need more RAID!!!

2003-09-02 19:03  ikuo

	* [r1569] molecule_input.F: Change so setup%natom_type check will
	  go through for different molecules
	  that share a common atom label.

2003-09-02 19:00  ikuo

	* [r1568] memory_utilities.F: Add reallocate_str1 for strings

2003-09-02 17:48  ikuo

	* [r1567] topology_util.F: BUG FIX in determining the num mol for
	  each mol_setup

2003-09-02 08:24  vondele

	* [r1566] message_passing.F, realspace_grid_types.F: faster
	  algorithm for rs_pw_transfer based on mp_shift

2003-09-01 17:49  fawzi

	* [r1565] message_passing.F: fixed bug with 0 sized arrays in
	  isendrecv

2003-09-01 17:09  krack

	* [r1564] molecule_kind_types.F, molecule_types_new.F: Bug fix

2003-09-01 16:37  krack

	* [r1563] OBJECTDEFS, distribution_methods.F,
	  fist_environment_types.F, fist_main.F, force_field_types.F,
	  molecule_kind_types.F, molecule_types_new.F, particle_types.F,
	  qs_environment.F, qs_environment_types.F, qs_neighbor_lists.F:
	  molecule_kind_type and new molecule_type (stage 1, just its
	  definition)

2003-08-30 13:13  vondele

	* [r1562] qs_collocate_density.F, qs_integrate_potential.F,
	  spherical_harmonics.F: do not replicate the distribution_2d for
	  these matrices (not respected in rs_get_my_tasks)

2003-08-30 13:11  fawzi

	* [r1561] cntl_input.F, cp_blacs_env.F, cp_fm_basic_linalg.F,
	  cp_fm_pool_types.F, cp_fm_struct.F, cp_fm_types.F,
	  cp_para_types.F, cp_sm_fm_interactions.F, cp_sm_pool_types.F,
	  cp_sm_struct.F, distribution_2d_types.F, message_passing.F,
	  mulliken.F, qs_core_hamiltonian.F, qs_environment_types.F,
	  qs_matrix_pools.F, qs_mo_methods.F, qs_p_env_methods.F,
	  qs_tddfpt_eigensolver.F, sparse_matrix_types.F: * new
	  matrix_multiply_2d that takes advantege of the sparse matrix
	  distribution and scales better with a large nr of cpus
	  * smaller fixes

2003-08-30 08:22  ikuo

	* [r1560] unit.F: *** empty log message ***

2003-08-30 08:12  ikuo

	* [r1559] molecular_states.F: parallel molecular states, works for
	  water examples...

2003-08-30 08:11  ikuo

	* [r1558] message_passing.F: Add another routine to mp_allgather

2003-08-30 08:10  ikuo

	* [r1557] topology_util.F: Remove a write statement that was used
	  in debugging

2003-08-30 02:05  ikuo

	* [r1554] OBJECTDEFS: add molecular_states entry

2003-08-30 00:39  cjmundy

	* [r1553] qs_collocate_density.F: Reverted to Fawzi and Joost's fix

2003-08-29 23:42  cjmundy

	* [r1552] atoms_input.F, cntl_input.F, convert_units.F,
	  cp2k_units.F, environment.F, ewald_parameters_types.F, ewalds.F,
	  fist_force.F, fist_main.F, force_fields.F, global_types.F,
	  initialize_molecule_types.F, input_types.F, kg_main.F, md.F,
	  md_conserved_quantities.F, md_fist_energies.F, md_kg_energies.F,
	  md_qs_energies.F, message_passing.F, molecular_states.F,
	  molecule_input.F, molecule_types.F, physcon.F,
	  qs_collocate_density.F, qs_environment.F, qs_environment_types.F,
	  qs_localization.F, qs_localization_methods.F, qs_md.F, qs_scf.F,
	  spherical_harmonics.F, topology_control.F, topology_pdb.F,
	  topology_util.F, unit.F: Lots of new stuff:
	  1) Topology with QS
	  2) Molecular states
	  3) units

2003-08-29 13:09  vondele

	* [r1551] qs_collocate_density.F: fixed a bug related to passing a
	  non nullified argument to replicate_matrix

2003-08-29 11:52  jgh

	* [r1550] qs_integrate_potential.F: A test

2003-08-20 09:08  krack

	* [r1545] qs_neighbor_list_types.F: stop_program in
	  deallocate_neighbor_list_* routines removed

2003-08-20 07:27  vondele

	* [r1544] mathlib.F: started number theory @ cp2k

2003-08-19 15:56  krack

	* [r1543] qs_mo_types.F: print only a warning instead of program
	  termination in order to allow
	  for dirty restart tricks.

2003-08-19 15:53  krack

	* [r1542] qs_neighbor_lists.F: pointer status checking removed,
	  since the status should be ok (if not then
	  we will learn hopefully more from the next crash :-)

2003-08-19 15:51  krack

	* [r1541] cp_fm_diag.F: new abstol definition avoids crash of the
	  debug version

2003-08-19 05:17  ikuo

	* [r1540] topology_util.F: Fix for AIX, DEC, and INTEL compiler

2003-08-19 00:44  ikuo

	* [r1539] topology_util.F: Change so it'll compile on AIX

2003-08-19 00:08  ikuo

	* [r1538] atoms_input.F, cntl_input.F, topology_control.F,
	  topology_pdb.F, topology_psf.F, topology_util.F: Reorganizing and
	  moving things around.

2003-08-15 17:34  ikuo

	* [r1537] topology_psf.F: Cleanup the file just a little.

2003-08-15 17:31  ikuo

	* [r1536] qs_environment_types.F: Remove unused USE statement.

2003-08-15 06:48  ikuo

	* [r1535] topology_pdb.F: Some cleanup.

2003-08-15 04:47  ikuo

	* [r1534] molecule_input.F, topology.F, topology_control.F,
	  topology_psf.F, topology_util.F: Some cleanup and checks for
	  memory allocation and deallocation
	  
	  File topology.F moved to topology_gromos.F and will be called
	  from topology_control.F in the near future.

2003-08-15 00:46  ikuo

	* [r1533] OBJECTDEFS: Add topology_*

2003-08-15 00:35  ikuo

	* [r1531] atoms_input.F, cntl_input.F, fist_main.F,
	  force_control.F, force_fields.F, input_types.F, kg_main.F,
	  molecule_input.F, pair_potential.F, parser.F, qs_environment.F,
	  qs_scf.F, topology_control.F, topology_gromos.F, topology_pdb.F,
	  topology_psf.F, topology_util.F: Add PDB and PSF read.

2003-08-13 11:48  vondele

	* [r1530] qs_core_hamiltonian.F: safer version till testing can
	  begin

2003-08-13 11:36  vondele

	* [r1529] OBJECTDEFS, distribution_2d_types.F,
	  qs_core_hamiltonian.F, qs_environment_methods.F,
	  qs_environment_types.F, sparse_matrix_types.F: change name of
	  distribution_2D in distribution_2d to avoid recompilation

2003-08-13 10:02  vondele

	* [r1528] qs_core_hamiltonian.F, sparse_matrix_types.F: initial
	  introduction of distribution_2D in the overlap matrix

2003-08-13 09:01  vondele

	* [r1527] pao_l_angles_methods.F, pao_types.F, qs_ot.F: remove
	  unused USE statements

2003-08-13 07:30  vondele

	* [r1526] OBJECTDEFS, cp_sm_fm_interactions.F, preconditioner.F,
	  qs_environment_methods.F, qs_environment_types.F,
	  qs_integrate_potential.F, qs_kpp1_env_methods.F, qs_ks_methods.F,
	  qs_ks_types.F, qs_ot.F, qs_rho_types.F, qs_scf.F,
	  qs_tddfpt_eigensolver.F, sparse_matrix_types.F: Addition of
	  distribution_2D_types, and little cleaning removing unused USE
	  statements

2003-08-12 15:17  vondele

	* [r1525] qs_environment_types.F: bug fix, release of the wrong
	  object

2003-08-12 13:52  jgh

	* [r1524] spherical_harmonics.F: Remove unneeded dependency

2003-08-11 09:00  vondele

	* [r1523] qs_collocate_density.F, qs_integrate_potential.F:
	  increased buffer size as this is slightly faster

2003-08-10 11:03  vondele

	* [r1521] cp_fm_basic_linalg.F, preconditioner.F: quite (50%, 256
	  H2O, 32 CPUs SP4) faster apply_preconditioner by going from
	  cp_fm_symm to cp_fm_gemm

2003-08-09 18:50  vondele

	* [r1520] cp_fm_types.F: further documentation for cp_fm_types

2003-08-09 18:25  vondele

	* [r1519] cp_fm_basic_linalg.F: added some documentation to
	  cp_fm_basic_linalg

2003-08-09 16:08  vondele

	* [r1518] qs_mo_methods.F: also add qs_mo_methods.F

2003-08-09 16:06  vondele

	* [r1517] pao_obj_function.F, preconditioner.F, qs_ep_methods.F,
	  qs_force.F, qs_mo_types.F, qs_scf.F, qs_wf_history_methods.F:
	  move subroutines from qs_mo_types to qs_mo_methods

2003-08-09 14:43  vondele

	* [r1516] OBJECTDEFS, pao_obj_function.F, preconditioner.F,
	  qs_blacs.F, qs_environment_types.F, qs_ot_eigensolver.F,
	  qs_scf.F, string_utilities.F: qs_blacs.F is gone (after three
	  days of cleaning) ! added qs_mo_methods for make_basis (needs
	  cleaning)

2003-08-09 14:12  vondele

	* [r1514] qs_tddfpt_eigensolver.F, qs_tddfpt_module.F:
	  modifications so that ifc compiles with -C (but ifc -C turns out
	  to be not bug free ...) and some general cleaning

2003-08-08 19:11  vondele

	* [r1513] cp_fm_types.F, qs_blacs.F, qs_environment_types.F,
	  qs_kpp1_env_methods.F, qs_ks_methods.F, qs_localization.F,
	  qs_localization_methods.F, qs_ot_eigensolver.F, qs_overlap.F,
	  qs_scf.F: removed write_blacs_matrix (cp_fm_write,
	  write_fm_with_basis_info ).
	  cp_fm_write might need some additional work

2003-08-08 18:27  vondele

	* [r1512] cp_fm_types.F, qs_blacs.F, qs_ot_eigensolver.F: remove
	  blacs_column_copy (cp_fm_to_fm)

2003-08-08 15:47  vondele

	* [r1511] OBJECTDEFS: remove cp_fm_utils also here

2003-08-08 15:44  vondele

	* [r1510] cp_fm_utils.F, qs_tddfpt_eigensolver.F: removed
	  cp_fm_utils.F

2003-08-08 15:32  vondele

	* [r1509] qs_blacs.F, qs_mo_types.F, qs_overlap.F: got rid of
	  copy_blacs_to_ionode_matrix in favour of cp_fm_get_submatrix

2003-08-08 14:51  vondele

	* [r1508] cp_fm_utils.F, qs_blacs.F, qs_scf.F: removed
	  blacs_get_element (cp_fm_get_element)

2003-08-08 14:02  vondele

	* [r1506] cp_fm_utils.F, qs_blacs.F, qs_ot.F, qs_tddfpt_module.F:
	  more qs_blacs cleaning (remove unused subroutines)

2003-08-08 13:16  vondele

	* [r1505] OBJECTDEFS, cp_fm_diag.F, qs_arpack.F,
	  qs_arpack_diag_n.F, qs_arpack_diag_sy.F, qs_arpack_full.F,
	  qs_arpack_utils.F, qs_blacs.F, qs_environment_types.F, qs_scf.F,
	  qs_tddfpt_eigensolver.F, qs_tddfpt_module.F, scf_control_types.F:
	  removed arpack from qs

2003-08-08 13:02  vondele

	* [r1504] cp_fm_basic_linalg.F, preconditioner.F, qs_blacs.F,
	  qs_mo_types.F, qs_ot.F: remove blacs_scale_matrix
	  (cp_fm_column_scale)

2003-08-08 12:06  tchassai

	* [r1503] OBJECTDEFS, qs_arpack_tddfpt.F, qs_tddfpt_types.F:
	  Removed references to arpack in tddfpt and bugfix.

2003-08-08 11:31  vondele

	* [r1502] cp_fm_basic_linalg.F, cp_fm_types.F, cp_fm_vect.F,
	  pao_obj_function.F, qs_blacs.F, qs_mo_types.F, qs_p_sparse_psi.F:
	  remove blacs_replicated_copy (cp_fm_get_submatrix,
	  cp_fm_set_submatrix)

2003-08-08 08:50  vondele

	* [r1501] cp_fm_basic_linalg.F, cp_fm_utils.F, pao_obj_function.F,
	  preconditioner.F, qs_arpack_diag_sy.F, qs_blacs.F, qs_mo_types.F,
	  qs_ot.F, qs_p_env_methods.F, qs_scf.F: further changes to remove
	  qs_blacs
	  cp_fm_transpose, cp_fm_upper_to_full, blacs_add_to_element,
	  blacs_scale_and_d, ..

2003-08-07 17:14  vondele

	* [r1500] cp_fm_diag.F, cp_fm_types.F, pao_obj_function.F,
	  preconditioner.F, qs_arpack_tddfpt.F, qs_blacs.F,
	  qs_collocate_density.F, qs_diis.F, qs_mo_types.F, qs_ot.F,
	  qs_ot_eigensolver.F, qs_ot_minimizer.F, qs_ot_scf.F,
	  qs_p_env_methods.F, qs_scf.F, qs_tddfpt_eigensolver.F,
	  qs_tddfpt_utils.F: ! and again further cleaning of qs_blacs
	  * replicate_blacs_matrix (gone use cp_fm_create /cp_fm_to_fm)
	  * set_local_block (fully gone)
	  * copy_blacs_to_blacs_matrix (cp_fm_to_fm)

2003-08-07 15:02  vondele

	* [r1499] OBJECTDEFS, cp_fm_diag.F, cp_fm_types.F,
	  pao_obj_function.F, preconditioner.F, qs_blacs.F, qs_mo_types.F,
	  qs_ot.F, qs_scf.F, qs_tddfpt_eigensolver.F: added cp_fm_diag as
	  to collect the diagonalization routines for cp_fm_types

2003-08-07 12:52  vondele

	* [r1498] cp_matrix_utils.F, qs_arpack_tddfpt.F,
	  qs_collocate_density.F, qs_integrate_potential.F, qs_overlap.F,
	  sparse_matrix_types.F: encountered an in parallel very strange
	  routine. Now named : copy_local_sm_to_replicated_fm but this
	  still misses the point.

2003-08-07 12:26  vondele

	* [r1497] OBJECTDEFS, cp_block_matrix.F, cp_fm_basic_linalg.F,
	  cp_fm_struct.F, cp_fm_vect.F, cp_sm_fm_interactions.F,
	  mulliken.F, pao_obj_function.F, preconditioner.F, qs_blacs.F,
	  qs_conductivity.F, qs_diis.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_ep_methods.F, qs_localization.F,
	  qs_mo_types.F, qs_ot.F, qs_ot_eigensolver.F, qs_ot_scf.F,
	  qs_p_env_methods.F, qs_scf.F, qs_tddfpt_eigensolver.F,
	  qs_tddfpt_module.F, qs_tddfpt_types.F, qs_tddfpt_utils.F: -
	  cp_sm_fm_interactions.F : new file that contains the operations
	  that act on sparse matrices and full matrices at the same time.
	  - further cleaning

2003-08-07 09:55  vondele

	* [r1496] cp__el_name__pool_types.instantiation, cp_blacs_env.F,
	  cp_block_matrix.F, cp_cfm_basic_linalg.F, cp_cfm_types.F,
	  cp_fm_basic_linalg.F, cp_fm_cholesky.F, cp_fm_pool_types.F,
	  cp_fm_types.F, cp_fm_utils.F, cp_fm_vect.F,
	  cp_linked_list__nametype1_.instantiation, cp_linked_list_fm.F,
	  cp_matrix_utils.F, dft_types.F, mulliken.F, pao_obj_function.F,
	  preconditioner.F, qs_arpack_diag_n.F, qs_arpack_diag_sy.F,
	  qs_arpack_full.F, qs_arpack_tddfpt.F, qs_blacs.F,
	  qs_collocate_density.F, qs_conductivity.F, qs_core_hamiltonian.F,
	  qs_diis.F, qs_diis_types.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_ep_methods.F, qs_ep_types.F,
	  qs_integrate_potential.F, qs_kpp1_env_methods.F,
	  qs_kpp1_env_types.F, qs_localization.F,
	  qs_localization_methods.F, qs_mo_types.F, qs_ot.F,
	  qs_ot_eigensolver.F, qs_ot_minimizer.F, qs_ot_scf.F,
	  qs_overlap.F, qs_p_env_methods.F, qs_p_env_types.F,
	  qs_p_sparse_psi.F, qs_scf.F, qs_scf_types.F,
	  qs_tddfpt_eigensolver.F, qs_tddfpt_module.F, qs_tddfpt_types.F,
	  qs_tddfpt_utils.F, qs_wf_history_methods.F,
	  qs_wf_history_types.F, sparse_matrix_types.F: first step towards
	  removing qs_blacs (more to follow).
	  - cleaned USE statements
	  - consistently renamed towards cp_fm_*

2003-08-06 12:01  vondele

	* [r1495] force_control.F: remove bad ideas in comments

2003-08-05 19:07  vondele

	* [r1494] cp_block_matrix.F, cp_fm_basic_linalg.F, mulliken.F,
	  qs_blacs.F, qs_mo_types.F, qs_p_env_methods.F,
	  qs_tddfpt_eigensolver.F: small prep change for a new version of
	  cp_sm_fm_multiply and cp_sm_plus_fm_fm_t that should be written
	  one of these days

2003-08-05 17:39  vondele

	* [r1493] qs_environment_methods.F: small rename for clarity

2003-08-05 13:08  vondele

	* [r1492] atoms_input.F: cosmetics

2003-08-05 10:52  vondele

	* [r1491] molecule_input.F, molecule_types.F: Added initialization
	  for the molecule_type

2003-08-05 09:37  vondele

	* [r1490] qs_blacs.F: bug fix : new liwork calculation (following
	  the instructions in pdsyevx.f)

2003-08-05 08:37  vondele

	* [r1489] nhc.F: possible bug fix for parallel runs (chris, please
	  check)

2003-08-05 07:42  vondele

	* [r1488] parser.F: again the xlf problem with len_trim giving back
	  -1 for empty strings.... (not reproducable with small code ...)

2003-08-05 01:32  cjmundy

	* [r1487] atoms_input.F: Got rid of uppercase function.
	  Lets the user define labels
	  z.B. Ar NOT AR for argon

2003-08-04 20:22  vondele

	* [r1486] qs_neighbor_lists.F: bug fix ? unclear if these might be
	  not associated at that point, will need double checking
	  (Matthias)

2003-08-04 15:05  vondele

	* [r1485] force_control.F: bug fix : avoid using a non-present
	  optional argument

2003-08-04 14:07  fawzi

	* [r1484] cp_fragment_types.F, force_control.F: fixed bug in init
	  of fragment.

2003-08-04 14:02  vondele

	* [r1483] OBJECTDEFS, extended_system_dynamics.F, nose.F: rename
	  nose.F extended_system_dynamics.F to avoid problems with the
	  dependency generation process that requires file names = module
	  names

2003-08-04 11:44  vondele

	* [r1481] fft_tools.F, message_passing.F, qs_blacs.F,
	  sparse_matrix_types.F: new real_matrix_to_full_matrix code
	  (signigicant parallel speedup)
	  rename of mp_transpose to mp_alltoall
	  modified comments

2003-08-04 11:19  fawzi

	* [r1480] particle_list_types.F: added particle list instance

2003-08-04 11:04  fawzi

	* [r1479] mol_kind_list_types.F: added list of molecult kinds

2003-08-04 10:45  vondele

	* [r1478] atoms_input.F: bugfix : added initial zeroing

2003-08-04 09:47  fawzi

	* [r1477] OBJECTDEFS, atomic_kind_list_types.F,
	  atomic_kind_types.F, cp_fragment_types.F, cp_para_types.F,
	  dft_types.F, fist_main.F, force_control.F, kg_main.F,
	  mol_struct_list_types.F, particle_types.F, qs_ot_eigensolver.F,
	  qs_scf.F: * new interface for force_env
	  * fixed a bug with homo/lumo when nmo=nao (well probably it
	  should check and avoid the calculation if it is already
	  calculated,...)
	  * minor fixes

2003-08-04 00:45  cjmundy

	* [r1475] atoms_input.F, dump.F, extended_system_types.F,
	  fist_main.F, force_control.F, initialize_extended_types.F,
	  integrator.F, kg_main.F, md_conserved_quantities.F,
	  md_environment_types.F, md_kg_energies.F, nhc.F, nose.F,
	  qs_environment.F, qs_environment_types.F, qs_main.F, qs_md.F,
	  unit.F: First step towards input merge of qs/fist/kg. I

2003-08-03 08:21  vondele

	* [r1474] qs_force.F, qs_mo_types.F: remove globenv from
	  calculate_w_matrix

2003-08-03 07:57  vondele

	* [r1473] qs_mo_types.F: faster algorithm for calculate_w_matrix_1

2003-08-01 17:40  vondele

	* [r1472] qs_environment_types.F: updated comment

2003-08-01 17:40  vondele

	* [r1471] qs_mo_types.F: faster parallel MO-ortho scheme

2003-07-31 17:43  fawzi

	* [r1470] _el_typename__list_types.instantiation,
	  _el_typename__list_types.template, atomic_kind_list_types.F,
	  cp_fragment_types.F, mol_struct_list_types.F: fragment based
	  force interface proposal

2003-07-31 11:35  vondele

	* [r1469] qs_collocate_density.F, qs_integrate_potential.F: further
	  bug fix, and reduced temporary array size to provoke bugs...

2003-07-25 07:38  krack

	* [r1468] particle_types.F, qs_neighbor_lists.F, qs_parser.F,
	  termination.F: migrating to new stop_*

2003-07-24 08:15  tchassai

	* [r1467] qs_tddfpt_eigensolver.F: Bugfix for the intel compiler.

2003-07-23 14:52  krack

	* [r1466] force_control.F, qs_neighbor_list_types.F, termination.F:
	  cleaning of qs_neighbor_list_types.F and let's give a try to the
	  new
	  versions of stop_memory and stop_program

2003-07-23 11:48  krack

	* [r1465] termination.F, timings.F: stack printing comes now also
	  with stop_program and stop_memory (work around)

2003-07-22 19:52  fawzi

	* [r1464] pw_spline_utils.F, xc.F: adding nn10 smoothing method.

2003-07-22 11:54  krack

	* [r1463] cp_blacs_env.F, qs_core_energies.F,
	  qs_environment_methods.F, qs_neighbor_lists.F: Parallelisation of
	  the neighbor lists and 1e integrals over rows and columns,
	  i.e. P>=1 and Q>=1 using the distribution for BLACS

2003-07-18 16:53  jgh

	* [r1462] qs_integrate_potential.F, realspace_grid_types.F: Further
	  bug fixes for distributed grids

2003-07-18 16:43  vondele

	* [r1461] qs_mo_types.F: added timing

2003-07-18 13:57  vondele

	* [r1460] cp_error_handling.F, cp_fm_utils.F, qs_arpack_diag_n.F,
	  qs_tddfpt_types.F, qs_tddfpt_utils.F: deTab

2003-07-18 13:20  vondele

	* [r1459] timings.F: added more output for the trace command

2003-07-18 06:52  krack

	* [r1458] force_control.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_neighbor_lists.F: distribution of rows
	  and columns (QS, not activated, yet)

2003-07-17 17:54  jgh

	* [r1457] qs_collocate_density.F, qs_integrate_potential.F: Bug fix
	  for distributed grid code

2003-07-17 16:40  krack

	* [r1456] qs_core_energies.F: prefactor for diagonal elements
	  corrected

2003-07-17 14:45  vondele

	* [r1454] qs_arpack_tddfpt.F: remove tabs

2003-07-17 14:44  vondele

	* [r1453] qs_core_hamiltonian.F: remove tab

2003-07-16 07:21  vondele

	* [r1452] dft_types.F, pw_env_methods.F: added RS_GRID
	  {DISTRIBUTED,REPLICATED} in &QS block, default REPLICATED for the
	  time being

2003-07-15 23:27  ikuo

	* [r1451] fist_debug.F, fist_force.F, force_control.F,
	  pw_env_methods.F, qs_mo_types.F, qs_p_env_methods.F,
	  qs_tddfpt_types.F: DEC serial compiler fixes

2003-07-15 15:25  vondele

	* [r1450] machine_sun.F: comment away flush on SUN, as this causes
	  crashes

2003-07-15 15:23  vondele

	* [r1449] qs_parser.F: added initialization

2003-07-15 14:24  vondele

	* [r1448] fft_tools.F: changed maximum allowed fft lengths for ESSL
	  and FFTW

2003-07-15 13:29  krack

	* [r1447] qs_core_energies.F, qs_neighbor_lists.F: consideration of
	  limited numerical accuracy

2003-07-15 08:36  vondele

	* [r1446] qs_neighbor_list_types.F: back to the old style, but with
	  the bug fix

2003-07-15 07:53  krack

	* [r1445] qs_neighbor_list_types.F: bug fix

2003-07-14 09:27  krack

	* [r1444] qs_overlap.F: pointer status check

2003-07-14 09:20  krack

	* [r1443] qs_collocate_density.F, qs_integrate_potential.F: pointer
	  status check

2003-07-14 07:27  vondele

	* [r1442] qs_neighbor_list_types.F: added additional bug-catching

2003-07-12 15:50  cjmundy

	* [r1441] nhc.F: Bug fix in parallel setup found by Joost

2003-07-11 12:58  krack

	* [r1439] qs_core_energies.F: bug fix

2003-07-11 12:49  krack

	* [r1438] qs_core_hamiltonian.F, qs_neighbor_lists.F: bug fix

2003-07-11 09:55  vondele

	* [r1437] qs_environment_types.F, qs_scf.F,
	  qs_wf_history_methods.F, scf_control_types.F: bug fix for OT-MD
	  and added a few more timing routines

2003-07-10 12:05  jgh

	* [r1436] qs_collocate_density.F, qs_integrate_potential.F: Main
	  code update for distributed realspace grids.
	  This code is currently only working for replicated grids.
	  Distributed grids are disabled.

2003-07-10 12:02  jgh

	* [r1435] message_passing.F, realspace_grid_types.F,
	  sparse_matrix_types.F: Further updates for distributed realspace
	  grids

2003-07-10 10:59  vondele

	* [r1434] qs_core_energies.F: bug fix in the sign of the 'forces' ?

2003-07-10 10:59  vondele

	* [r1433] md_conserved_quantities.F, md_qs_energies.F, qs_md.F,
	  qs_scf.F: small changes in format

2003-07-09 15:28  krack

	* [r1431] qs_force.F, qs_integrate_potential.F: integrate_v_core
	  parallelized and cleaned

2003-07-09 13:59  vondele

	* [r1430] OBJECTDEFS, md_qs_energies.F, particle_types.F,
	  qs_environment.F, qs_md.F, qs_scf.F: More work on MD, something
	  like a trajectory, energies are printed out.
	  Implementation and format likely to change.

2003-07-09 13:31  tchassai

	* [r1429] qs_tddfpt_eigensolver.F, qs_tddfpt_utils.F: Little
	  improvements in the TDDFPT methods.

2003-07-09 12:48  krack

	* [r1428] qs_energy.F: cleaning

2003-07-09 10:03  krack

	* [r1427] qs_core_energies.F, qs_force.F, qs_neighbor_lists.F,
	  qs_scf.F: qs_core_overlap parallelized; now only a single call
	  for each configuration
	  even if forces are requested.

2003-07-09 10:02  krack

	* [r1426] dft_types.F: parsing of &QS section updated (DO WHILE
	  replaced, has to be done
	  also in other places)

2003-07-09 09:59  krack

	* [r1425] qs_core_hamiltonian.F: small bug fix

2003-07-08 16:05  krack

	* [r1424] qs_parser.F: work-around for LEN_TRIM problem using xlf
	  8.1.1

2003-07-08 11:10  vondele

	* [r1423] cp_local_lists_types.F: OMP fix, only reduction
	  operations allowed on reduction variables (and help not so smart
	  compilers to see this is the case)

2003-07-08 08:19  vondele

	* [r1422] fist_main.F: removed debugging statement :-(

2003-07-07 10:51  vondele

	* [r1421] qs_neighbor_lists.F: bugfix added initialization

2003-07-07 07:53  vondele

	* [r1419] environment.F: broadcast input file name (appears needed
	  in cntl_input)

2003-07-06 18:51  vondele

	* [r1417] cp2k.F, environment.F, fist_main.F, force_control.F,
	  kg_main.F, md.F, md_conserved_quantities.F,
	  md_environment_types.F, parallel.F, qs_force.F, qs_main.F,
	  qs_md.F, structure_types.F: changes to get qs_md parallel, and
	  small clean-up in some other files, a major cleaning of how the
	  setup of fist/qs/kg is performed is still needed.

2003-07-04 12:29  vondele

	* [r1416] cp_blacs_env.F, cp_cfm_basic_linalg.F, cp_cfm_types.F,
	  cp_fm_basic_linalg.F, cp_fm_types.F, cp_fm_vect.F, cp_para_env.F,
	  global_types.F, pao_obj_function.F, parallel.F, preconditioner.F,
	  qs_blacs.F, qs_conductivity.F, qs_environment.F,
	  qs_environment_methods.F, qs_environment_types.F,
	  qs_kpp1_env_types.F, qs_localization.F, qs_main.F, qs_mo_types.F,
	  qs_ot_eigensolver.F, qs_ot_scf.F, qs_p_env_methods.F,
	  qs_p_env_types.F, qs_scf.F, qs_tddfpt_eigensolver.F,
	  qs_tddfpt_types.F: modification to remove the blacs_env from the
	  globenv
	  includes removal of cp_fm_create2
	  unused code in preconditioner.F
	  unused code in qs_blacs.F

2003-07-04 09:26  krack

	* [r1415] qs_force.F: bug fix

2003-07-02 12:08  krack

	* [r1412] qs_integrate_potential.F: separate timing, if force
	  calculation is requested

2003-07-02 12:08  krack

	* [r1411] qs_core_hamiltonian.F: cleaning, separate timing, if
	  force calculation requested

2003-07-02 11:50  vondele

	* [r1409] cp_cfm_types.F, cp_fm_types.F: replace mp_sum by a
	  blacs-broadcast in get_element

2003-07-02 10:55  vondele

	* [r1408] qs_localization_methods.F: wanniers working in parallel
	  now

2003-07-02 09:27  vondele

	* [r1407] cp_cfm_types.F, cp_fm_basic_linalg.F, cp_fm_types.F,
	  cp_fm_vect.F, qs_blacs.F: remove useless use

2003-07-02 09:26  vondele

	* [r1406] cp_cfm_basic_linalg.F: bug fix related to change in
	  cp_cfm_get_element

2003-07-02 09:18  krack

	* [r1405] qs_overlap.F: printing of sub-matrices enabled

2003-07-01 18:45  vondele

	* [r1404] qs_localization_methods.F: Rewrote functions to make
	  consistent use of complex matrices. A few hundred times faster
	  for the 32 H2O in serial :-) Initial improvements to get the
	  parallel version working, but not so far yet.

2003-07-01 18:44  vondele

	* [r1403] qs_ot_eigensolver.F: cosmetics

2003-07-01 18:43  vondele

	* [r1402] cp_cfm_types.F: added a few functions, trying to keep it
	  in sync with cp_fm_types.F

2003-07-01 14:17  vondele

	* [r1401] qs_localization.F: small bug-fixes, deallocate

2003-07-01 09:24  vondele

	* [r1400] global_types.F, qs_localization.F,
	  qs_localization_methods.F, qs_scf.F: added writing of wannier
	  cube files, small fix for D Eq. 11, write the number of
	  iterations

2003-07-01 00:23  cjmundy

	* [r1399] qs_localization_methods.F: pzrot now works in serial

2003-06-30 12:09  vondele

	* [r1398] qs_conductivity.F: Id again

2003-06-30 12:08  vondele

	* [r1397] qs_conductivity.F: small update, check of id keyword

2003-06-30 10:43  krack

	* [r1396] qs_core_energies.F: check agreement of matrix structures

2003-06-30 09:05  vondele

	* [r1394] environment.F: added a reference to the last CVS entry in
	  the output

2003-06-28 18:39  vondele

	* [r1393] dft_types.F, qs_scf.F: remove references to (.NOT.)
	  new_core completely

2003-06-28 15:28  jgh

	* [r1392] pw_env_methods.F: Some changes for parallel real space
	  grids (not activated)

2003-06-28 15:10  jgh

	* [r1391] message_passing.F, real_space_test.F,
	  realspace_grid_types.F: New changes for parallel real space grids

2003-06-28 15:09  jgh

	* [r1390] qs_integrate_potential.F: Bug fix for 1 processor MPI
	  runs

2003-06-27 17:35  krack

	* [r1389] qs_core_hamiltonian.F: Pointer initialized

2003-06-27 17:02  krack

	* [r1388] qs_collocate_density.F, qs_integrate_potential.F: missing
	  declaration for OMP

2003-06-27 16:46  krack

	* [r1387] environment.F, global_types.F, qs_collocate_density.F,
	  qs_core_energies.F, qs_core_hamiltonian.F, qs_energy.F,
	  qs_environment.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_ep_methods.F, qs_force.F,
	  qs_integrate_potential.F, qs_ks_methods.F, qs_matrix_pools.F,
	  qs_neighbor_lists.F, qs_overlap.F, qs_scf.F,
	  sparse_matrix_types.F: new row-wise parallelization scheme (first
	  step: only QS)

2003-06-27 12:45  vondele

	* [r1386] qs_tddfpt_eigensolver.F, qs_tddfpt_utils.F: added a
	  TARGET attribute to make things compile on pgf90

2003-06-27 06:31  tchassai

	* [r1385] qs_tddfpt_eigensolver.F, qs_tddfpt_utils.F: Started a
	  cleanup of the code.

2003-06-26 10:54  vondele

	* [r1384] cube_utils.F, pw_env_methods.F: changed the way max
	  radius is computed for the cube utils. Now it should make sense
	  for all cutoffs / eps_*
	  It is not trivial (impossible ?) to compute this, hence a
	  safety_factor is included.
	  The fact that we map the core charges on the highest grid only
	  prevents a small radius for some systems, as these core charges
	  should be done on a lower cutoff grid

2003-06-25 20:36  vondele

	* [r1383] qs_scf.F: fix write format problem for large systems

2003-06-25 14:34  tchassai

	* [r1382] dft_types.F, qs_scf.F, qs_tddfpt_eigensolver.F,
	  qs_tddfpt_utils.F: Changes to tddfpt. Educated guesses for the
	  initial guess are now implemented.
	  To use the 'clever' initial guess rather than the ramdom guess,
	  specify the
	  LUMOS X option in the PRINT section of the input file. TDDFPT
	  will then auto-
	  matically use the computed virtual orbitals to find an initial
	  guess.

2003-06-25 14:30  tchassai

	* [r1381] cp_fm_types.F: Added a parameter for cp_fm_init_random.
	  One can now specify which cols
	  to initialize with random values.

2003-06-25 13:44  vondele

	* [r1380] qs_core_hamiltonian.F: bugfix for the optical
	  conductivity needed to set the derivatives of S

2003-06-25 09:14  fawzi

	* [r1379] cp_local_lists_types.F, qs_environment_methods.F: *
	  printing of local_lists
	  * fixed round-rbin bug when natom<num_pe

2003-06-24 12:59  fawzi

	* [r1378] cp_local_lists_types.F, fist_main.F,
	  qs_environment_methods.F: fixed some bugs wrt. particle
	  distribution.

2003-06-24 09:06  fawzi

	* [r1377] initialize_molecule_types.F: fixed bug in
	  mol_local_particles_create

2003-06-23 13:50  fawzi

	* [r1375] cp_local_lists_types.F: new structure for the
	  distribution of particles

2003-06-23 13:03  fawzi

	* [r1374] OBJECTDEFS, cp__el_name__pool_types.template,
	  cp_array__nametype1__utils.instantiation,
	  cp_array__nametype1__utils.template, cp_array_i_utils.F,
	  cp_array_logical_utils.F, cp_array_r_utils.F, cp_fm_pool_types.F,
	  cp_linked_list__nametype1_.template, cp_linked_list_fm.F,
	  cp_linked_list_int.F, cp_linked_list_int_ptr.F,
	  cp_linked_list_pw.F, cp_linked_list_rs.F, cp_linked_list_sm.F,
	  cp_rs_pool_types.F, cp_sm_pool_types.F, fist_environment_types.F,
	  fist_main.F, force_control.F, initialize_molecule_types.F,
	  pw_pool_types.F, pw_spline_utils.F, qs_environment_methods.F,
	  qs_environment_types.F, xc.F: * fixed many bugs in xc splining
	  (it reproduces the old, non optimized values)
	  * new structure to describe the distribution of particles between
	  processors
	  * double give_back in pools now catched if cp_debug==.true.
	  (-DFD_DEBUG in the precompiler defines)
	  * fixed a bug in linked lists insert_ordered

2003-06-23 08:40  tchassai

	* [r1373] qs_kpp1_env_methods.F: Bugfix for LSD.

2003-06-23 08:38  tchassai

	* [r1372] xc.F: Removed some debugging code.

2003-06-20 16:02  tchassai

	* [r1371] qs_kpp1_env_methods.F, xc.F, xc_functionals.F, xc_pade.F:
	  Fixes for TDDFT. Singlets and Triplets now work. Still need to
	  clean
	  the code a bit though.

2003-06-20 10:13  vondele

	* [r1370] cp_fm_types.F, qs_blacs.F: removed a two timing calls, as
	  they appeared thousands of times, making it effectively useless

2003-06-19 15:49  jgh

	* [r1369] real_space_test.F, realspace_grid_types.F: parallel real
	  space grids: generalization and simplifications

2003-06-17 15:27  tchassai

	* [r1367] qs_main.F: Moved the tddfpt call to a better place.

2003-06-17 15:26  tchassai

	* [r1366] xc_functionals.F: Changed the "zeroing" of pot to a call
	  to dcopy in two instances.

2003-06-17 15:24  tchassai

	* [r1365] xc.F: Update on tddfpt. Unfortunately triplets still
	  don't work.

2003-06-17 15:23  tchassai

	* [r1364] qs_kpp1_env_methods.F: Cleanup of the module along with
	  an merge of the tddfpt functionality
	  into the original kernel.

2003-06-17 15:22  tchassai

	* [r1363] qs_p_env_methods.F: Simplified the calls to
	  kpp1_calc_k_p_p1.

2003-06-17 15:21  tchassai

	* [r1362] dft_types.F, qs_tddfpt_eigensolver.F, qs_tddfpt_module.F,
	  qs_tddfpt_utils.F: Changed the eigensolver routine to dynamically
	  choose the number of
	  krylov space vectors through an iterative procedure. Thus the
	  N_KV_FAC
	  keyword of the TDDFTP section in the configuration file is
	  obsolete
	  and this option has been removed. Also a nice convergence factor
	  is
	  now displayed, such that the progress of the calculation can be
	  followed (this is for you Joost :-) .

2003-06-17 14:17  krack

	* [r1361] qs_neighbor_lists.F: bug fix in PPNL neighbor lists

2003-06-17 14:16  krack

	* [r1360] xc.F: typo corrected

2003-06-16 17:35  fawzi

	* [r1356] cp__el_name__pool_types.template, dft_types.F,
	  pw_spline_utils.F, xc.F: * cleanup of splining in xc
	  * minor fixes

2003-06-11 16:55  fawzi

	* [r1349] cp__el_name__pool_types.instantiation,
	  cp_rs_pool_types.F, pw_spline_utils.F, qs_collocate_density.F,
	  xc.F: * splining using 1Dcomplex pw
	  * quadratic splining
	  * parallel splining
	  tested, not yet fully connected to xc.
	  smaller fixes

2003-06-11 13:48  vondele

	* [r1348] cp_fm_basic_linalg.F, message_passing.F: replaced MOD by
	  MODULO to avoid possible bugs for negative arguments

2003-06-11 08:27  jgh

	* [r1345] environment.F, molecule_input.F: cosmetics

2003-06-11 08:24  jgh

	* [r1344] OBJECTDEFS: new file real_space_test

2003-06-11 08:23  jgh

	* [r1343] pol_electrostatics.F, pol_electrostatics_ao.F,
	  pol_electrostatics_pw.F, pol_fo_kernel_pw.F, pol_grids.F,
	  pol_initialize_coef_pw.F, pol_overlap_pw.F, pol_projectors_pw.F,
	  pol_thk_pw.F: Changes related to new rs_grid_setup (only unused
	  code)

2003-06-11 08:22  jgh

	* [r1342] cp_rs_pool_types.F, ewalds.F, kg_density.F,
	  library_tests.F, message_passing.F, pme.F, pw_env_methods.F,
	  qs_integrate_potential.F, real_space_test.F,
	  realspace_grid_types.F, spme.F: Towards distributed real space
	  grids

2003-06-11 08:06  vondele

	* [r1341] qs_scf.F: bugfix : check stat only if allocate has been
	  used

2003-06-10 19:34  vondele

	* [r1340] qs_scf.F: remove real_matrix_to_full_matrix copy for the
	  new_core option.
	  don't even allocate the full matrix if ot and new_core !

2003-06-10 14:48  krack

	* [r1338] atomic_kind_types.F, basis_set_types.F, dft_types.F,
	  external_potential_types.F, kg_force.F, kg_main.F,
	  pw_env_methods.F, qs_core_hamiltonian.F, qs_energy.F,
	  qs_environment.F, qs_environment_types.F, qs_force.F,
	  qs_neighbor_lists.F, qs_overlap.F, qs_scf.F: new core Hamiltonian
	  (available via the keyword NEW_CORE in the QS section)
	  which is built without any redundancy.

2003-06-06 16:17  fawzi

	* [r1336] xc.F: smoothed rho + smoothed deriv (78) now works.

2003-06-06 11:25  vondele

	* [r1335] qs_tddfpt_eigensolver.F: remove SUN warning (real*4 const
	  out of range)

2003-06-06 09:11  tchassai

	* [r1334] qs_tddfpt_eigensolver.F, qs_tddfpt_utils.F: Changes to
	  the eigensolver. Invalidated the -k option for tddfpt. Now
	  the number of used vectors is determined by a convergence
	  criteria.

2003-06-06 09:09  tchassai

	* [r1333] qs_p_env_methods.F: Bugfix.

2003-06-06 07:58  vondele

	* [r1332] xc.F: little change needed to compile on SUN
	  (intent(INOUT))

2003-06-05 21:55  fawzi

	* [r1331] xc.F: added vxc spline smoothing for non gga functionals,
	  changes to compile on absoft (respect intent(in)).

2003-06-05 17:09  fawzi

	* [r1330] xc.F: added test chek of vxc

2003-06-05 12:25  fawzi

	* [r1329] dft_types.F, pw_spline_utils.F, qs_collocate_density.F,
	  qs_rho_methods.F, xc.F: some bug fixes and tests for smooth and
	  sharp.

2003-06-05 09:09  vondele

	* [r1328] pw_spline_utils.F: bugfix for the OMP part

2003-06-05 09:09  vondele

	* [r1327] xc.F: removed double declaration of n

2003-06-04 16:36  vondele

	* [r1326] machine_irix.F: bugfix : flush istat is needed on IRIX

2003-06-04 16:17  vondele

	* [r1325] dft_types.F, xc.F: added smooth_rho (a deus ex machina)

2003-06-04 15:22  vondele

	* [r1324] pw_spline_utils.F: removed the intent in (sun complains)

2003-06-04 10:01  fawzi

	* [r1323] pw_spline_utils.F, qs_collocate_density.F, xc.F: fast
	  spline deriv (in g space)

2003-06-03 13:57  fawzi

	* [r1322] OBJECTDEFS, cp_array__nametype1__utils.template,
	  cp_array_i_utils.F, cp_array_logical_utils.F, cp_array_r_utils.F,
	  pw_pool_types.F, pw_spline_utils.F, qs_collocate_density.F, xc.F:
	  * old (working) version of spline interpolation (just to have a
	  reference for the new wersion)

2003-05-30 07:45  vondele

	* [r1314] machine_g95.F: more optimism (but way too early)

2003-05-29 10:01  vondele

	* [r1313] dft_types.F, xc.F: added the derive_function_rho option
	  to the DFT section.

2003-05-28 11:17  fawzi

	* [r1312] OBJECTDEFS, dft_types.F, force_control.F, md.F,
	  pao_obj_function.F, qs_core_hamiltonian.F, qs_environment.F,
	  qs_environment_methods.F, qs_environment_types.F,
	  qs_ep_methods.F, qs_force.F, qs_kpp1_env_types.F,
	  qs_ks_methods.F, qs_matrix_pools.F, qs_md.F, qs_p_env_methods.F,
	  qs_parser.F, qs_scf.F, qs_tddfpt_eigensolver.F,
	  qs_wf_history_methods.F, sparse_matrix_types.F, xc.F: * added
	  qs_matrix_pools
	  * added spline derivative of xc

2003-05-22 16:38  vondele

	* [r1311] qs_localization_methods.F: bugfix :? Moved the NULLIFY
	  before the assignment

2003-05-22 15:31  vondele

	* [r1310] cp_cfm_basic_linalg.F, cp_fm_basic_linalg.F: added
	  timestop to cp_fm_lu_decompose and cp_cfm_lu_decompose
	  (+corrected name)

2003-05-22 13:42  krack

	* [r1309] qs_force.F: variable precision for force output

2003-05-22 08:34  krack

	* [r1308] qs_localization_methods.F: Missing declaration added.

2003-05-22 05:32  cjmundy

	* [r1307] qs_localization_methods.F: dumb bug fix

2003-05-22 04:45  cjmundy

	* [r1306] OBJECTDEFS, qs_localization.F, qs_scf.F: Serial Wannier
	  functionality.

2003-05-22 04:44  cjmundy

	* [r1305] qs_localization_methods.F: Now has serial Wannier
	  functionality. Needs some work on
	  a nice input interface, but all seems well.

2003-05-21 07:33  krack

	* [r1304] qs_scf.F: init of delta moved after the jacobi threshold
	  check

2003-05-14 09:15  vondele

	* [r1303] pw_grids.F: Juergs temporary hack to get the grids sorted
	  for large (4000Ry) cutoffs

2003-05-14 07:45  vondele

	* [r1302] qs_collocate_density.F: removed hard-coded eps. Could
	  influence the value for the energy.

2003-05-13 09:01  vondele

	* [r1301] qs_scf.F: small output fix (extrapolation method)

2003-05-07 21:03  vondele

	* [r1300] qs_scf.F: bug fix for the eigensolver if cholesky_off is
	  used and nmo.ne.nao

2003-05-07 15:38  vondele

	* [r1298] qs_force.F, sparse_matrix_types.F: bug fix : nullify
	  pointer

2003-05-07 11:17  vondele

	* [r1297] cp_fm_basic_linalg.F, cp_fm_types.F, machine_g95.F,
	  qs_conductivity.F, qs_localization.F, qs_mo_types.F,
	  qs_tddfpt_eigensolver.F, qs_tddfpt_utils.F: changed the meaning
	  of cp_fm_get_element. Now the value of the of the matrix
	  element is always returned.

2003-05-06 21:04  vondele

	* [r1296] cp_fm_types.F: cp_fm_set_all has a second scalar element
	  that allows to set the diagonal. This is an easy way to obtain
	  the unit matrix

2003-05-06 13:08  vondele

	* [r1295] environment.F, global_types.F, qs_blacs.F, qs_mo_types.F,
	  qs_ot.F, qs_scf.F: ORTHO / MO_ORTHONORMALITY print key added,
	  checks the numerical orthonormality of the MOs.

2003-05-05 13:02  vondele

	* [r1294] machine_aix.F: remove omp_get_wtime

2003-05-05 11:13  gtb

	* [r1293] kg_main.F: removed the replicated _pgf_ routines frm
	  kg_density

2003-05-05 11:12  gtb

	* [r1292] convert_units.F, kg_density.F, kg_force.F,
	  qs_collocate_density.F, qs_integrate_potential.F: removed the
	  replicated _pgf routines in KG_density

2003-05-02 18:03  fawzi

	* [r1290] cp_error_handling.F, cp_fm_struct.F, md.F,
	  qs_arpack_diag_n.F, qs_arpack_diag_sy.F, qs_arpack_full.F,
	  qs_arpack_utils.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_md.F, qs_rho_methods.F, qs_scf.F,
	  qs_scf_types.F, qs_wf_history_methods.F, qs_wf_history_types.F,
	  sparse_matrix_types.F: * md update (interpolation)
	  * prints stack on cp_* warnigs and failures
	  * removed globenv from some routines
	  * adapted some sparse matrix routines to multiples matrix
	  structures

2003-04-29 11:24  vondele

	* [r1289] qs_ot_eigensolver.F: improve calling style :-)

2003-04-29 09:57  krack

	* [r1288] qs_core_hamiltonian.F: bug fix for empty sac_ppl neighbor
	  list etc.

2003-04-29 09:55  vondele

	* [r1287] cp_fm_basic_linalg.F, qs_ot_scf.F: call to timestop
	  needed, changed bad calling behaviour

2003-04-29 09:53  krack

	* [r1286] atomic_kind_types.F, basis_set_types.F,
	  external_potential_types.F: bug fix for reading alias names in
	  database files
	  original potential name is kept

2003-04-29 09:33  tchassai

	* [r1285] cp_fm_basic_linalg.F: Fixed a bug in cp_fm_scale_and_add,
	  that appeared, when matrix_a and
	  matrix_b were the same. Now cp_fm_scale is used instead but a
	  warning
	  is given, since the code should call cp_fm_scale in the first
	  place.

2003-04-28 14:04  vondele

	* [r1283] qs_ot_minimizer.F: fix problem related to
	  cp_fm_scale_and_add

2003-04-28 08:41  vondele

	* [r1282] qs_mo_types.F: avoid out of bounds for if the if is
	  guaranteed to be false

2003-04-24 15:58  vondele

	* [r1281] particle_types.F: restore original version

2003-04-24 15:33  vondele

	* [r1280] particle_types.F, qs_core_hamiltonian.F,
	  qs_environment_types.F, qs_force.F, qs_scf.F: h and p
	  redundant..... I appears that, using the gth, the h_core might
	  have non-zero blocks that are not present in s, even on a single
	  cpu. This hack fixes the problem.

2003-04-24 14:50  vondele

	* [r1279] qs_core_hamiltonian.F: copy and paste bug fixed

2003-04-24 14:49  vondele

	* [r1278] force_control.F, global_types.F: minor bug correction &
	  init of print key

2003-04-23 16:47  vondele

	* [r1277] qs_core_hamiltonian.F, qs_force.F,
	  qs_integrate_potential.F: Implemented LSD forces. Seems to yield
	  energy conserving dynamics :-)

2003-04-22 09:17  vondele

	* [r1276] particle_types.F, qs_environment.F, qs_force.F,
	  qs_integrate_potential.F, qs_ot_scf.F: Fawzi's trick for the MD,
	  OMP forces bug fix

2003-04-22 07:13  tchassai

	* [r1275] qs_kpp1_env_methods.F, qs_p_env_methods.F,
	  qs_tddfpt_eigensolver.F, qs_tddfpt_utils.F, xc.F: - Changes to
	  time-dependent DFT. Singlet excitations in Tamm-Dancoff
	  approximation now work.

2003-04-22 07:01  tchassai

	* [r1274] cp_fm_types.F: - Modified cp_fm_set_all to use BLAS.
	  - Fixed comment of cp_fm_get_element.

2003-04-17 14:27  fawzi

	* [r1273] cp_fm_basic_linalg.F: corrected lda (bug when matrix size
	  /= n_row_global)

2003-04-17 14:25  fawzi

	* [r1272] cp_fm_struct.F: corrected check for leading dimension
	  (thanks TC)

2003-04-16 19:41  vondele

	* [r1271] atomic_kind_types.F: changed the reading of the potential
	  name (e.g. GTH-BLYP) so that not
	  just the first part is used (leading to wrong potentials read)

2003-04-16 19:01  vondele

	* [r1270] sparse_matrix_types.F: shorter lines for OMP directives
	  needed on SUN

2003-04-16 14:08  vondele

	* [r1269] cp_fm_basic_linalg.F: s

2003-04-16 12:14  tchassai

	* [r1268] cp_fm_basic_linalg.F: - Changed cp_fm_scale_and_add to
	  use BLACS.
	  - Bugfix for bug introduced in 1.24.
	  - A little cleanup.

2003-04-16 08:09  vondele

	* [r1267] qs_conductivity.F, qs_core_hamiltonian.F, qs_scf.F: more
	  work on optical conductivity

2003-04-16 07:19  fawzi

	* [r1266] qs_force.F: corrected stupid bug (grad vs forces)

2003-04-15 08:20  vondele

	* [r1265] qs_collocate_density.F, qs_integrate_potential.F: added
	  the rs_pools for integrate_potential

2003-04-12 20:55  fawzi

	* [r1264] atomic_kind_types.F, fist_main.F, force_control.F,
	  integrator.F, kg_main.F, md.F, md_environment_types.F,
	  particle_types.F, qs_md.F, qs_neighbor_list_types.F,
	  velocity_verlet_control.F: * introduced force_env
	  * added a type for a complete neighbor list (neighbor_group)

2003-04-12 17:15  vondele

	* [r1263] mulliken.F, qs_scf.F: cleaned mulliken charge routine

2003-04-12 16:49  vondele

	* [r1262] OBJECTDEFS, qs_conductivity.F, qs_ep_methods.F,
	  qs_mo_types.F, qs_scf.F, sparse_matrix_types.F: Initial
	  modifications to compute the optical conductivity, NYI

2003-04-12 09:49  vondele

	* [r1261] qs_environment.F: added a reference in banner

2003-04-10 08:46  fawzi

	* [r1260] OBJECTDEFS, cp__el_name__pool_types.instantiation,
	  cp__el_name__pool_types.template, cp_fm_pool_types.F,
	  cp_linked_list__nametype1_.instantiation, cp_linked_list_rs.F,
	  cp_linked_list_rs_grid.F, cp_rs_pool_types.F, kg_force.F,
	  pw_env_methods.F, pw_env_types.F, pw_pool_types.F,
	  qs_collocate_density.F, qs_scf.F, realspace_grid_types.F:
	  activated rs_grid pools

2003-04-09 08:05  fawzi

	* [r1259] cp__el_name__pool_types.instantiation,
	  cp__el_name__pool_types.template, cp_cfm_types.F,
	  cp_fm_basic_linalg.F, cp_fm_pool_types.F, cp_fm_struct.F,
	  cp_fm_types.F, pw_grid_types.F, pw_grids.F, pw_types.F,
	  qs_blacs.F, qs_ep_methods.F, qs_kpp1_env_types.F, qs_mo_types.F,
	  qs_p_env_methods.F, qs_p_env_types.F, qs_scf.F,
	  qs_tddfpt_eigensolver.F, qs_wf_history_methods.F,
	  realspace_grid_types.F, xc.F: - template for pools
	  - more retain/release for pw stuff
	  - fm_struct now with local_leading_dimension
	  - minor ep changes

2003-04-08 08:56  tchassai

	* [r1257] xc.F: Changed xc_prep_2nd_deriv and xc_calc_2nd_deriv

2003-04-08 08:33  tchassai

	* [r1256] qs_kpp1_env_methods.F, qs_p_env_methods.F,
	  qs_tddfpt_eigensolver.F, qs_tddfpt_module.F, qs_tddfpt_types.F,
	  qs_tddfpt_utils.F: Modifications to time-dependent calculations
	  to compute the correct singlet
	  and triplet excitation energies. Not yet working.

2003-04-08 08:31  tchassai

	* [r1255] xc.F, xc_functionals.F: Added subroutine xc_lsd.

2003-04-08 08:28  tchassai

	* [r1254] dft_types.F: Integrated fields for a time-dependent
	  perturbation calculation.

2003-04-04 14:41  fawzi

	* [r1253] cp_sm_pool_types.F, qs_core_hamiltonian.F, qs_scf.F,
	  qs_wf_history_methods.F, qs_wf_history_types.F,
	  sparse_matrix_types.F: removing pippo :).

2003-04-04 12:48  vondele

	* [r1252] qs_ot.F, qs_ot_eigensolver.F, qs_ot_minimizer.F,
	  qs_ot_scf.F: removed globenv and cp_fm_create2

2003-04-04 12:38  vondele

	* [r1251] cp_fm_struct.F: slightly modified blocking behaviour

2003-04-04 07:34  vondele

	* [r1250] cp_fm_types.F: The data in random initial matrices is no
	  longer dependent on # cpus or nrow_block / ncol_block

2003-04-03 17:22  fawzi

	* [r1249] cp_fm_pool_types.F,
	  cp_linked_list__nametype1_.instantiation, cp_linked_list_fm.F,
	  cp_linked_list_pw.F, cp_linked_list_rs_grid.F,
	  cp_linked_list_sm.F, cp_sm_pool_types.F, pao_obj_function.F,
	  qs_environment_methods.F, qs_environment_types.F, qs_force.F,
	  qs_ks_methods.F, qs_ks_types.F, qs_main.F, qs_mo_types.F,
	  qs_p_env_methods.F, qs_scf.F, qs_wf_history_methods.F,
	  qs_wf_history_types.F, realspace_grid_types.F,
	  sparse_matrix_types.F, timings.F: * some md updates
	  * timeset,timestop checks for mismatched calls
	  * wf interpolation (very preliminary, not yet activated)
	  * fixes for dealloc of target argument

2003-04-03 14:58  vondele

	* [r1248] qs_blacs.F, qs_ot.F, scf_control_types.F: bug fix for
	  small matrices (yes, Fawzi, you were right, it's dangerous)

2003-04-03 13:54  vondele

	* [r1247] realspace_grid_types.F: small bug fix for rs_pw_transfer

2003-04-01 17:32  fawzi

	* [r1246] cp_sm_struct.F: fixed deallocation bug (thanks Joost)

2003-04-01 16:06  krack

	* [r1245] basis_set_types.F: Suppress redundant error output

2003-03-31 16:56  vondele

	* [r1243] atomic_kind_types.F: hack needed for the SUN optimizer

2003-03-31 16:38  krack

	* [r1242] qs_core_hamiltonian.F: bug fix

2003-03-31 15:34  vondele

	* [r1241] machine_sun.F: changed timing routines

2003-03-31 13:40  krack

	* [r1240] atomic_kind_types.F: duplicated error messages in
	  parallel runs for "SECTION_NOT_FOUND" are now avoided

2003-03-31 13:26  krack

	* [r1239] atomic_kind_types.F, qs_parser.F: Improved error handling
	  for undefined or wrongly defined atomic kinds.

2003-03-31 11:15  vondele

	* [r1236] qs_collocate_density.F: clarify

2003-03-31 10:30  vondele

	* [r1233] cube_utils.F, kg_density.F, l_utils.F, pw_env_methods.F,
	  pw_types.F, qs_collocate_density.F, qs_environment_methods.F,
	  qs_integrate_potential.F, qs_interactions.F, qs_ks_methods.F,
	  qs_ot.F, realspace_grid_types.F: OMP update of the grid-related
	  routines.
	  Good scaling of integrate_v_rspace_omp
	  and of calculate_rho_elec_omp
	  OMP version now a little faster than MPI version on IBM.
	  Still some work to do to get it really fast
	  (I have the feeling lots of time is lost in copying big arrays)
	  Locking technique used for the real_space_grid_types.
	  Needed new calling for the grid routines to avoid problem with
	  the xlf compiler (a factor of 1000 (sic) in speed)
	  we need to avoid data(na1:na2,nb1:nb2) and other array
	  expressions (unhappily).
	  
	  Gloria, I noticed you replicated the _pgf_ routines, it would be
	  great if you could
	  try not to duplicate them, in this way, changes could be much
	  more local. Please,
	  also check that the changes I made do not influence your results
	  (numbers should be identical)
	  (and if you would manage to use the original integrate_potential
	  and so on routines kim gordon
	  would be automatically OMP-parallel !)

2003-03-31 10:21  vondele

	* [r1232] qs_scf.F: cpu_time to wall_time, that is what we care
	  about (especially omp runs)

2003-03-31 10:20  vondele

	* [r1231] machine_aix.F, timings.F: Now sort on elapsed time, use
	  CPU_TIME and omp_get_wtime for timings

2003-03-31 09:48  vondele

	* [r1230] global_types.F: init print_key%potential_energy_matrix

2003-03-31 09:34  vondele

	* [r1229] lib/fast.F: added some OMP

2003-03-31 08:54  krack

	* [r1228] qs_core_hamiltonian.F: bug fix

2003-03-28 20:48  fawzi

	* [r1227] realspace_grid_types.F: added create, release and retain
	  (to support pointer based handling).

2003-03-28 20:46  fawzi

	* [r1226] qs_scf.F: cosmetic

2003-03-28 20:45  fawzi

	* [r1225] qs_p_sparse_psi.F: added localizazion forcing

2003-03-28 20:44  fawzi

	* [r1224] qs_p_env_methods.F: fixed wrong col number in matrix
	  mutiplies.

2003-03-28 20:43  fawzi

	* [r1223] qs_ep_methods.F: added localization forcing

2003-03-28 20:42  fawzi

	* [r1222] cp_linked_list_rs_grid.F: fixed compare

2003-03-28 20:42  fawzi

	* [r1221] cp_linked_list__nametype1_.instantiation: corrected
	  realspace_grid linked list

2003-03-28 20:41  fawzi

	* [r1220] cp_fm_types.F: cp_fm_get_info calls cp_fm_struct_get

2003-03-28 20:40  fawzi

	* [r1219] cp_fm_struct.F: made get function compatible with
	  cp_fm_get_info (nrow_local,ncol_local are numbers).

2003-03-27 14:01  krack

	* [r1218] qs_core_hamiltonian.F, qs_neighbor_lists.F: cleaning of
	  QS neighbor_lists no longer needed

2003-03-27 08:32  fawzi

	* [r1216] cp_fm_struct.F: fixed a bug in the get function, moved
	  allocation of row and col indices to the get function.

2003-03-26 21:53  vondele

	* [r1215] pw_types.F: added a few more OpenMP comments

2003-03-26 19:13  vondele

	* [r1214] cp_fm_struct.F: hidden bug removed ...

2003-03-26 16:43  krack

	* [r1212] qs_blacs.F: variable name corrected in scalar version

2003-03-26 16:37  krack

	* [r1211] cp_matrix_utils.F, environment.F, global_types.F,
	  qs_blacs.F, qs_core_hamiltonian.F, qs_force.F, qs_overlap.F,
	  scf_control_types.F, sparse_matrix_types.F: core_hamiltonian
	  revisited, minor improvements

2003-03-26 13:51  vondele

	* [r1210] cp_fm_basic_linalg.F: additional argument checks for
	  sm_fm_mult

2003-03-25 16:14  krack

	* [r1209] cp_fm_basic_linalg.F: Optional args trouble PGI compiler
	  - fixed

2003-03-25 15:33  tchassai

	* [r1208] cp_fm_basic_linalg.F: There were undeclared variables.

2003-03-25 12:51  tchassai

	* [r1207] sparse_matrix_types.F: Fixed small typo.

2003-03-25 12:39  tchassai

	* [r1206] qs_tddfpt_eigensolver.F, qs_tddfpt_types.F,
	  qs_tddfpt_utils.F: Made the execution of the kernel a
	  configurable parameter.

2003-03-25 10:49  fawzi

	* [r1205] cp_fm_basic_linalg.F: more arg checks

2003-03-25 10:25  fawzi

	* [r1204] cp_fm_basic_linalg.F: smaller fixes.

2003-03-21 21:17  vondele

	* [r1203] cp_fm_basic_linalg.F, cp_fm_types.F,
	  sparse_matrix_types.F: cp_sm_fm_multiply & cp_sm_plus_fm_fm_t
	  rewritten. Now up to 5 times faster
	  (large parallel runs, total quickstep x 1.5). The old code is
	  still present for debugging.
	  New communication shifts the mos from cpu to cpu instead of
	  mp_summing them.
	  Uses a badly documented scalapack call to convert a given
	  scalapack format
	  on a given blacs grid to a different scalapack format on a
	  different grid :-)
	  This turns out to be rather fast.

2003-03-21 21:13  vondele

	* [r1202] mulliken.F: correctly init total_charge

2003-03-21 21:04  vondele

	* [r1201] environment.F, global_types.F, qs_scf.F: MULLIKEN print
	  key added

2003-03-21 20:03  vondele

	* [r1200] OBJECTDEFS, mulliken.F, qs_scf.F: Added very basic
	  support for Mulliken analysis. In Particular, core charges
	  need still to be substracted. Doesn't use full matrices to
	  compute SP (might
	  be useful elsewhere). Needs a fix in the case of smearing.

2003-03-21 18:01  fawzi

	* [r1199] qs_environment_types.F, qs_scf.F: fixed scf
	  initialization bugs

2003-03-21 13:56  krack

	* [r1198] qs_scf.F: (p)dsyevd is now used for the full diag.
	  instead of (p)dsyevx as recommended
	  by Joost

2003-03-21 13:05  fawzi

	* [r1197] qs_scf_types.F: fixed release bug (thanks joost)

2003-03-21 12:42  tchassai

	* [r1196] cp_sm_struct.F: Small bugfix.

2003-03-21 12:17  tchassai

	* [r1195] qs_tddfpt_eigensolver.F: Fixes for parallel version.

2003-03-21 11:07  fawzi

	* [r1194] cp_matrix_utils.F, cp_sm_struct.F,
	  qs_environment_methods.F, qs_scf.F: hopefully fixed S_sm_pools

2003-03-21 10:32  fawzi

	* [r1193] cp_matrix_utils.F, cp_sm_pool_types.F, cp_sm_struct.F,
	  qs_environment_methods.F, qs_scf.F: quick fix of sm_pools errors
	  (sorry)

2003-03-20 22:29  fawzi

	* [r1192] cp_matrix_utils.F: fixed stupid bug.

2003-03-20 21:36  fawzi

	* [r1191] qs_energy.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_scf.F: smaller md related fixes, and
	  cleanup.
	  ("to few blocks"? bugs still there.

2003-03-20 19:22  fawzi

	* [r1190] qs_scf.F: fixed minor bug

2003-03-20 18:45  fawzi

	* [r1189] cp_sm_struct.F, qs_diis.F: fixed bug in sm_struct
	  add_block

2003-03-20 16:20  krack

	* [r1188] qs_diis.F, qs_scf.F: Minor bugs removed.

2003-03-19 17:14  fawzi

	* [r1187] OBJECTDEFS, cp_cfm_basic_linalg.F, cp_fm_basic_linalg.F,
	  cp_linked_list__nametype1_.instantiation,
	  cp_linked_list__nametype1_.template, cp_linked_list_fm.F,
	  cp_linked_list_int.F, cp_linked_list_int_ptr.F,
	  cp_linked_list_pw.F, cp_linked_list_rs_grid.F,
	  cp_linked_list_sm.F, cp_matrix_utils.F, force_control.F,
	  preconditioner.F, qs_blacs.F, qs_core_hamiltonian.F, qs_diis.F,
	  qs_diis_types.F, qs_energy.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_ep_methods.F, qs_force.F, qs_ot.F,
	  qs_ot_eigensolver.F, qs_ot_minimizer.F, qs_ot_scf.F,
	  qs_p_env_methods.F, qs_rho_methods.F, qs_scf.F, qs_scf_types.F,
	  qs_tddfpt_eigensolver.F, qs_wf_history_methods.F,
	  realspace_grid_types.F, sparse_matrix_types.F: * removed p from
	  qs_env
	  * cleaned scf_env_do_scf (scf is also smarter wrt. changes)
	  - moved ot initialization
	  - fixed diis
	  * consolidated the changes when the structure of s changes
	  (now one has just to call qs_env_update_s_mstruct)
	  * removed energy_update and forces_update
	  (I just made the non update routine smarter).
	  * qs_env%rho%rho_ao is not replicated anymore
	  * the H_replicated_sm_pools are a little smarter in their
	  construction
	  * qs_rho now can be updated by just changing %rho_ao directly
	  (but this forces a rebuild)
	  * renamed cp_fm_add to cp_fm_scale_and_add
	  * many smaller changes

2003-03-19 13:51  tchassai

	* [r1186] qs_tddfpt_eigensolver.F, qs_tddfpt_module.F,
	  qs_tddfpt_types.F, qs_tddfpt_utils.F: Lanczos eigensolver
	  implemented. Tam-Dancoff implmented.
	  Still needs testing and improvements.

2003-03-19 09:07  vondele

	* [r1185] message_passing.F: improved mp_shift (compiles now on pc,
	  does what comment says, better order of arguments)

2003-03-19 08:16  vondele

	* [r1184] message_passing.F: Added a shift operation. Corrected a
	  possible bug with the status variable in MPI

2003-03-17 14:53  vondele

	* [r1179] cp_fm_struct.F, cp_fm_types.F: hopefully improved
	  handling of very small matrices in parallel.
	  nrow_local/ncol_local are now zero if there is no data on the cpu
	  (i.e. no element of the matrix is local).
	  However, local_data needs to be at least 1 element. Hence,
	  nrow_local * ncol_local != size(local_data).
	  In fact, it might be needed (in some more or less near future)to
	  have local_data allocated in such a way that its size is
	  identical on all cpus. (Either by having an adjusted leading
	  dimension, or by having more cols in the matrix).

2003-03-12 11:00  vondele

	* [r1178] cp_fm_struct.F, preconditioner.F, qs_environment.F:
	  trying to get the block size used in scalapack consistent

2003-03-12 10:45  vondele

	* [r1177] cp_cfm_types.F, cp_fm_basic_linalg.F, cp_fm_types.F,
	  qs_blacs.F, sparse_matrix_types.F: initial cleaning for new
	  sm_fm_mult routine

2003-03-12 09:26  tchassai

	* [r1176] qs_tddfpt_eigensolver.F: Eigensolvers for TD-DFT (not yet
	  working).

2003-03-12 09:25  tchassai

	* [r1175] OBJECTDEFS, qs_p_env_methods.F, qs_p_env_types.F,
	  qs_tddfpt_module.F, qs_tddfpt_types.F, qs_tddfpt_utils.F: Further
	  work on TD-DFT.

2003-03-12 09:23  tchassai

	* [r1174] cp_fm_basic_linalg.F: Added a cp_fm_scale subroutine (to
	  be able to scale a fm without
	  providing a second dummymatrix)

2003-03-11 12:29  vondele

	* [r1173] sparse_matrix_types.F: made shared OMP variables explicit

2003-03-10 16:40  vondele

	* [r1172] cp_blacs_env.F, environment.F, global_types.F: some blacs
	  grid flexibility

2003-03-10 13:38  vondele

	* [r1171] qs_ot_eigensolver.F, qs_rho_methods.F, qs_scf.F: changed
	  the preconditioner to pointer in ot_eigensolver added timing

2003-03-10 12:57  vondele

	* [r1170] qs_core_hamiltonian.F, qs_environment_methods.F: added
	  timing and bugfix ?

2003-03-08 16:16  fawzi

	* [r1169] OBJECTDEFS, cp_fm_struct.F,
	  cp_linked_list__nametype1_.instantiation, cp_linked_list_sm.F,
	  cp_matrix_utils.F, cp_sm_pool_types.F, cp_sm_struct.F,
	  qs_core_hamiltonian.F, qs_energy.F, qs_environment.F,
	  qs_environment_methods.F, qs_environment_types.F,
	  qs_ep_methods.F, qs_force.F, qs_ks_methods.F, qs_ks_types.F,
	  qs_main.F, qs_md.F, qs_ot.F, qs_ot_eigensolver.F, qs_ot_scf.F,
	  qs_p_env_methods.F, qs_scf.F, qs_scf_types.F,
	  sparse_matrix_types.F, xc.F: big scf update with many, many
	  changes: changed sequence of ops, splitted functions, removed
	  module variables,...
	  tested
	  qs_env => handed around more as pointer
	  ep fixed Smo_inv
	  introduced pools for sparse matrixes

2003-03-07 09:07  fawzi

	* [r1166] qs_environment_methods.F, qs_rho_methods.F: fixed bug
	  with redundant structure of rho (wrong forces with 3term pseudo)
	  (thanks Matthias).

2003-03-06 17:12  krack

	* [r1165] output_utilities.F, qs_mo_types.F, qs_scf.F: Some bug
	  fixes. More flexible restart (hopefully).

2003-03-06 10:59  fawzi

	* [r1164] cp_fm_struct.F: fixed an insidious bug in the parallel
	  initialization (thanks Matthias).

2003-03-06 10:58  fawzi

	* [r1163] qs_scf.F: cosmetic fix (print ndep)

2003-03-03 13:18  fawzi

	* [r1162] qs_ep_methods.F, qs_ep_types.F, qs_scf.F, qs_scf_types.F:
	  corrected factor -2 in ep, qs_scf streamlining coming along.

2003-03-03 11:34  vondele

	* [r1161] timings.F: 1 more digit for ASD

2003-03-03 10:07  vondele

	* [r1160] qs_ot_scf.F, timings.F: print out ASD (Average Stack
	  Depth) of the routine in the timings section
	  this tells you which are the serving routines, and if something
	  is missing in
	  the timings. Added additional timings and reference for OT

2003-02-28 18:21  fawzi

	* [r1159] qs_ep_methods.F, qs_p_env_methods.F, qs_p_env_types.F:
	  added Smo_inv to p_env, more doc, ep seems to work (up to a
	  factor -2 ;)

2003-02-27 17:32  jgh

	* [r1157] library_tests.F, spherical_harmonics.F: Check for out of
	  bound factorials

2003-02-27 14:27  jgh

	* [r1156] library_tests.F: Test for time=0

2003-02-27 10:33  vondele

	* [r1154] qs_scf.F: little bug fix (scf_work1 not correctly
	  associated for OT)

2003-02-27 09:41  fawzi

	* [r1153] OBJECTDEFS, cp_array__nametype1__utils.instantiation,
	  cp_array_logical_utils.F, cp_error_handling.F,
	  qs_environment_types.F, qs_ep_methods.F, qs_kpp1_env_types.F,
	  qs_ks_methods.F, qs_ks_types.F, qs_main.F, qs_p_env_methods.F,
	  qs_scf.F, qs_scf_types.F, qs_wf_history_types.F,
	  xc_functionals.F: - first setp for scf cleanup
	  - first step for md wf extrapolation
	  - hacked in rescaling of ep operators in ep, pi H_rho pi v still
	  without S^-1
	  - commented out automatic tpdft calc
	  - minor fixes

2003-02-27 07:57  vondele

	* [r1152] sparse_matrix_types.F: OMP sm_fm_multiply,
	  make_density_matrix

2003-02-26 16:25  jgh

	* [r1151] xc_exchange_gga.F, xc_functionals_utilities.F,
	  xc_ke_gga.F, xc_pade.F, xc_perdew_zunger.F: Updated the OpenMP
	  directives, some private variables were not declared

2003-02-26 15:59  vondele

	* [r1150] xc_exchange_gga.F, xc_ke_gga.F: possible bug corrected ?
	  needed to compile on IBM

2003-02-26 13:15  jgh

	* [r1149] environment.F, lib/mltfftsg.F, pw_types.F, xc.F,
	  xc_cs1.F, xc_exchange_gga.F, xc_functionals.F,
	  xc_functionals_utilities.F, xc_ke_gga.F, xc_lyp.F, xc_pade.F,
	  xc_perdew86.F, xc_tfw.F, xc_thomas_fermi.F, xc_vwn.F,
	  xc_xalpha.F: OpenMP directives added

2003-02-25 21:11  vondele

	* [r1148] atomic_kind_types.F: help the SUN optimizer, preallocate
	  the array nco so that the lower bound
	  is known before entering the subroutine that needs to use it
	  (even though
	  this one is correctly allocating it mmmmh a bit strange)

2003-02-24 16:19  vondele

	* [r1147] environment.F: added printout of OMP threads (not yet
	  used, looks good)

2003-02-24 16:18  vondele

	* [r1146] lib/mltfftsg.F: Help OMP compile

2003-02-24 16:17  vondele

	* [r1145] qs_blacs.F: added comment

2003-02-24 16:08  vondele

	* [r1144] dft_types.F: changed defaults for QS runs, changed
	  EPS_DEFAULT

2003-02-24 16:07  vondele

	* [r1143] cp2k.F: commented trace_debug (PS TRACE can be put in
	  CP2K section)

2003-02-24 14:41  jgh

	* [r1142] cp2k.F: Call to trace_debug has to be after
	  initialization of MPI (at least
	  for parallel runs)

2003-02-24 14:40  jgh

	* [r1141] lebedev.F: Add TARGET attribut to Lebedev grids

2003-02-22 13:33  jgh

	* [r1140] kg_density.F, qs_collocate_density.F: Replaced call to
	  coeff_add by coeff_sumup to avoid conflicts if
	  coeff_add is called with replicated arguments.

2003-02-22 13:32  jgh

	* [r1139] dft_types.F, kg_force.F, pw_env_methods.F,
	  pw_grid_types.F, pw_grids.F, pw_types.F: Extended reference grid
	  concept to more types of pw grids.
	  Pw grid type can be chosen in Quickstep and KG modules.
	  Extended some functions that apply to pw to automatically
	  recognize reference grids.

2003-02-22 13:29  jgh

	* [r1138] greens_fn.F, hartree.F, pws.F, qs_kpp1_env_methods.F,
	  qs_ks_types.F, xc.F: Trivial changes to comments and use
	  statements

2003-02-21 15:56  vondele

	* [r1137] machine_aix.F, timings.F: trace gives (allocated
	  bytes/heap size). machine needs mallinfo. ONLY machine_aix
	  changed

2003-02-19 19:13  gtb

	* [r1135] kg_debug.F, kg_force.F, kg_force_numer.F, kg_kxc.F: some
	  bugs fixed

2003-02-19 16:01  jgh

	* [r1134] pw_grids.F: pw_grid_setup now works with negative cutoff,
	  this results in a non-spherical
	  grid that can host at least pw with the cutoff.
	  Sorting of all grid types is now performed (locally), this allows
	  now to
	  have multi-grids with all kinds of pw setups.

2003-02-19 15:53  jgh

	* [r1133] pw_env_types.F: Deleted unused "use" statement

2003-02-19 15:53  jgh

	* [r1132] environment.F: Default for run_type is now method
	  specific

2003-02-19 15:52  jgh

	* [r1131] dft_types.F, fft_tools.F: just changed some comments

2003-02-19 15:32  tchassai

	* [r1130] qs_p_env_methods.F: - Separated p_op_l2 into two routines
	  with the same name (interface).
	  One takes a matrix of orbits as input the other takes a density
	  matrix.
	  - Fixed memory leak.

2003-02-17 12:38  jgh

	* [r1129] realspace_grid_types.F: New version of rs_pw_transfer:
	  Reduces scratch space requirements
	  drastically (especially for jobs with many cpus).

2003-02-17 12:36  jgh

	* [r1128] message_passing.F: Added vector support to mp_sum_root

2003-02-17 08:49  fawzi

	* [r1127] OBJECTDEFS, cp_sm_struct.F, qs_ep_methods.F,
	  qs_kpp1_env_methods.F, qs_kpp1_env_types.F: output of kpp1_env
	  internals (to debug)
	  added structure for real mateixes (compiled, not yet tested)
	  smaller changes.

2003-02-13 15:16  krack

	* [r1126] qs_scf.F: typo corrected

2003-02-12 16:03  krack

	* [r1125] qs_blacs.F: local BLACS context released

2003-02-12 14:06  krack

	* [r1124] particle_types.F: Atomic mass converted to u for printing

2003-02-12 14:00  krack

	* [r1123] qs_mo_types.F, qs_scf.F: smear and/or restart works again

2003-02-12 10:21  krack

	* [r1122] qs_blacs.F: some cleaning

2003-02-11 13:30  fawzi

	* [r1121] OBJECTDEFS, cp_array__nametype1__utils.template,
	  cp_array_i_utils.F, cp_array_logical_utils.F, cp_array_r_utils.F,
	  qs_wf_history_methods.F, qs_wf_history_types.F: wf interpolation
	  object (not yet activated)
	  added array pointer types to array utils

2003-02-10 10:32  vondele

	* [r1120] OBJECTDEFS, cp_cfm_basic_linalg.F, cp_cfm_types.F,
	  cp_fm_basic_linalg.F, qs_localization.F: Added basic support for
	  complex full matrices; added a function to compute
	  determinants

2003-02-10 09:30  fawzi

	* [r1119] pw_pool_types.F: fixed stupid bug when deallocating
	  pw_pool.

2003-02-10 09:01  gtb

	* [r1118] md_conserved_quantities.F: int_group defined

2003-02-07 18:38  gtb

	* [r1117] OBJECTDEFS, atomic_kind_types.F, atoms_input.F,
	  constraint.F, convert_units.F, ewalds.F, fist_force_numer.F,
	  fist_main.F, fist_nonbond_force.F, integrator.F, kg_main.F,
	  kpoint_initialization.F, md.F, md_conserved_quantities.F,
	  md_fist_energies.F, md_kg_energies.F, molecule_types.F, nose.F,
	  pair_potential.F, particle_lists.F, particle_types.F, pme.F,
	  qs_md.F, spme.F: module for calculating conserved quantity;
	  cleanup
	  of the FIST code (no more particle_prop_type).
	  general unit conversion still to be fixed

2003-02-06 14:47  fawzi

	* [r1116] environment.F, global_types.F, kg_core.F, kg_kxc.F,
	  pw_env_types.F, qs_environment_methods.F, qs_ep_methods.F,
	  qs_ep_types.F, qs_force.F, qs_kpp1_env_methods.F,
	  qs_ks_methods.F, qs_localization.F, qs_p_env_methods.F,
	  qs_rho_types.F, qs_scf.F, sparse_matrix_types.F, xc.F: cleaned xc
	  module
	  cleaned ep
	  some print keys to control ep output
	  finite diff l2 calculation
	  scale and add of sparse matrixes
	  minor cleanup

2003-02-05 13:25  tchassai

	* [r1115] qs_arpack_diag_n.F, qs_arpack_tddfpt.F,
	  qs_p_env_methods.F, qs_tddfpt_module.F, qs_tddfpt_utils.F,
	  sparse_matrix_types.F: Some work on tddft and on the
	  get_real_matrix_occupation routine.

2003-02-04 17:02  fawzi

	* [r1114] qs_environment_methods.F: eat_muchmemory--;

2003-02-01 11:37  vondele

	* [r1112] qs_ot.F, qs_ot_eigensolver.F, qs_ot_minimizer.F,
	  qs_ot_scf.F, qs_scf.F: OT and LSD made compatible (?!)

2003-02-01 11:35  vondele

	* [r1111] qs_environment.F: Added a little check (problems with
	  e.g. triplet H2)

2003-01-31 18:54  vondele

	* [r1110] qs_collocate_density.F: init correctly

2003-01-30 16:37  fawzi

	* [r1109] cp_fm_types.F, pw_env_methods.F, qs_ep_methods.F,
	  qs_kpp1_env_methods.F, qs_p_env_methods.F: fixed p_env l2 (now it
	  seems to be correct), minor fixes.

2003-01-30 16:12  vondele

	* [r1108] qs_md.F: PGI is a bit sloppy

2003-01-30 16:01  vondele

	* [r1107] environment.F, global_types.F, qs_localization.F,
	  qs_scf.F: minor changes for output

2003-01-30 14:33  vondele

	* [r1105] qs_md.F: Modified allocation / Compute kinetic energy

2003-01-30 14:33  vondele

	* [r1104] qs_force.F: Changed sign of the force

2003-01-29 17:54  krack

	* [r1103] cp_fm_basic_linalg.F, qs_blacs.F, qs_scf.F: jacobi now
	  more efficient

2003-01-29 14:05  vondele

	* [r1102] qs_scf.F: init ndep

2003-01-27 15:46  vondele

	* [r1101] qs_localization.F: Para bug fix

2003-01-27 15:09  vondele

	* [r1100] kg_density.F, qs_collocate_density.F,
	  qs_integrate_potential.F, qs_interactions.F: provided a light
	  interface to integrate_v_rspace

2003-01-27 15:08  vondele

	* [r1099] cp_fm_types.F: add cp_fm_get_element to public

2003-01-27 15:07  vondele

	* [r1098] OBJECTDEFS, environment.F, global_types.F, qs_scf.F:
	  initial work on localization

2003-01-27 15:06  vondele

	* [r1097] qs_localization.F: Initial work on localization

2003-01-27 13:52  fawzi

	* [r1096] cp_fm_struct.F, qs_scf.F: fixed 1x1 parallel matrix and
	  minor output bugs.

2003-01-24 18:16  vondele

	* [r1094] qs_ep_methods.F: The universal librarian

2003-01-24 16:25  vondele

	* [r1093] qs_environment.F: Help beginning chemists

2003-01-24 16:14  vondele

	* [r1092] timings.F: ! Interesting bug. Don't try to modify a
	  literal string !

2003-01-24 14:04  vondele

	* [r1091] qs_mo_types.F: parallel bug fix

2003-01-24 12:27  krack

	* [r1089] dft_types.F, qs_environment.F: Multip(licity) keyword
	  added in QS section

2003-01-24 11:33  vondele

	* [r1087] qs_collocate_density.F, qs_scf.F: LSD : spin density cube
	  / integrated spin density

2003-01-23 16:34  fawzi

	* [r1086] cp_fm_types.F, cp_log_handling.F, preconditioner.F,
	  qs_ep_methods.F, qs_ep_types.F, qs_scf.F, string_utilities.F: -
	  ep with Joost's preconditioner
	  - corrected bug in full matrix filename generation

2003-01-23 12:08  vondele

	* [r1085] environment.F: q1 + q2 = bug found

2003-01-23 12:06  vondele

	* [r1084] cp2k.F, environment.F, fft_tools.F, qs_mo_types.F,
	  qs_scf.F: More LSD-ization

2003-01-22 13:29  fawzi

	* [r1083] qs_ks_methods.F, xc.F: fixed minor bug for the GC LDA
	  with new routines.
	  activated new vxc potential (with LSD).

2003-01-21 16:11  gtb

	* [r1082] md_kg_energies.F, velocity_verlet_control.F: removed
	  pgicompiler bug

2003-01-21 14:48  gtb

	* [r1081] kg_energy_optimize.F, kg_energy_utils.F, kg_pol_coefs.F:
	  KG-polarizable MD (version0)

2003-01-21 14:43  gtb

	* [r1080] OBJECTDEFS, ao_types.F, atomic_kind_types.F,
	  basis_set_types.F, initialize_extended_types.F, integrator.F,
	  kg_debug.F, kg_density.F, kg_force.F, kg_force_numer.F, kg_kxc.F,
	  kg_main.F, md.F, md_environment_types.F: KG-polarizable MD
	  (version0, not fully debugged)

2003-01-21 14:11  gtb

	* [r1079] md_kg_energies.F: adapted to kg-pol MD

2003-01-21 14:10  gtb

	* [r1078] nhc.F: added nhc_coef_setup for kgpol

2003-01-21 14:06  gtb

	* [r1077] qs_interactions.F: adapted for pol-kg

2003-01-21 14:02  gtb

	* [r1076] velocity_verlet_control.F: adapted for kgpol md

2003-01-21 10:30  tchassai

	* [r1075] pao_obj_function.F, preconditioner.F, qs_blacs.F,
	  qs_ep_methods.F, qs_ot.F, qs_p_env_methods.F, qs_scf.F,
	  sparse_matrix_types.F: Changed the subroutine name of
	  copy_blacs_to_sparse_matrix of qs_blacs.F to
	  copy_full_matrix_to_real_matrix. Added a routine to determine the
	  occupancy
	  of the real_matrix in sparse_matrix_types.F

2003-01-21 08:17  krack

	* [r1074] qs_scf.F: cholesky is no longer automatically disabled
	  for jacobi

2003-01-20 16:27  fawzi

	* [r1073] qs_ks_methods.F: oops, re-commented new pot calculation
	  and its check.

2003-01-20 15:18  fawzi

	* [r1072] qs_ks_methods.F: compares old and new pot (useful only
	  for LDA)

2003-01-20 15:17  fawzi

	* [r1071] qs_scf.F: minor fixes (some undefined var on first pass).

2003-01-20 11:49  vondele

	* [r1070] qs_scf.F: Minor side-fixes

2003-01-20 10:40  tchassai

	* [r1069] pao_obj_function.F, preconditioner.F, qs_blacs.F,
	  qs_diis.F, qs_ep_methods.F, qs_ot.F, qs_scf.F: Renamed the
	  subroutine copy_sparse_to_blacs_matrix from qs_blacs.F to
	  copy_real_matrix_to_full_matrix.

2003-01-17 18:52  fawzi

	* [r1068] qs_ks_methods.F, xc.F, xc_functionals.F: LSD functionals,
	  works on mac, not yet activated.

2003-01-14 14:35  krack

	* [r1067] scf_control_types.F: cholesky is no longer automatically
	  disabled for jacobi

2003-01-14 14:33  krack

	* [r1066] qs_ks_methods.F: timer added

2003-01-14 09:57  vondele

	* [r1065] qs_scf.F: tried to clean a little

2003-01-13 17:52  vondele

	* [r1064] qs_scf.F: More LSD (write wavefunctions)

2003-01-13 15:05  vondele

	* [r1063] qs_diis.F, qs_scf.F: DIIS and LSD made (hopefully?)
	  compatible

2003-01-10 10:56  tchassai

	* [r1062] cp_error_handling.F: Reduce software entropy

2003-01-09 22:40  fawzi

	* [r1061] cp_fm_types.F, cp_log_handling.F, qs_ep_methods.F,
	  qs_kpp1_env_methods.F, qs_p_env_methods.F, qs_scf.F: - better fm
	  matrix output
	  - fixed various ep bugs (compiled with pgi)
	  - fixed pao-lsd thing that did not compile on absoft ppc

2003-01-09 16:21  vondele

	* [r1060] qs_environment.F, qs_ks_methods.F, qs_main.F,
	  qs_mo_types.F, qs_rho_methods.F, qs_scf.F, xc.F: initial
	  LSD-isation : only yielding LDA results at twice the cost :-)

2003-01-09 08:05  fawzi

	* [r1058] qs_ep_methods.F: corrected scaling problem.

2003-01-09 08:00  fawzi

	* [r1057] qs_ks_methods.F: temporary hack for LSD

2003-01-09 07:59  fawzi

	* [r1056] cp_fm_basic_linalg.F: better interface to cp_fm_add (now
	  scaling only or copying supported).
	  Should be renamed to something like cp_fm_scale_sum or
	  cp_fm_lin_comb.

2003-01-08 11:54  vondele

	* [r1055] kg_intra.F: weird change needed to get things compiled on
	  PGI
	  No idea why this is working and the old version not
	  this was the error message I got before ....
	  
	  PGF90-S-0084-Illegal use of symbol wp - KIND parameter
	  (kg_intra.f90: 121)

2003-01-08 10:59  tchassai

	* [r1054] qs_p_env_types.F: Bugfix.

2003-01-06 16:42  gtb

	* [r1047] kg_main.F: temporary fix for working units

2003-01-06 16:41  gtb

	* [r1046] kg_kxc.F: a little cleaning

2003-01-06 16:40  gtb

	* [r1045] kg_force.F, kg_force_numer.F, kg_force_types.F: kg code
	  for molecules

2003-01-06 16:34  gtb

	* [r1044] kg_core.F, kg_debug.F: a little cleaning

2003-01-06 16:32  gtb

	* [r1043] atomic_kind_types.F: small changes in reading KG
	  potentials

2003-01-06 16:31  gtb

	* [r1042] OBJECTDEFS: kg code for molecules - a little cleaning

2003-01-06 16:29  gtb

	* [r1041] kg_intra.F: intra-molecular correction for gaussian
	  charges on the same molecule

2002-12-23 19:35  fawzi

	* [r1039] cp_fm_basic_linalg.F, qs_ep_methods.F,
	  qs_p_env_methods.F: minor fixes

2002-12-22 10:19  fawzi

	* [r1038] cp_fm_vect.F, qs_ep_methods.F, qs_kpp1_env_methods.F,
	  qs_kpp1_env_types.F, qs_p_env_methods.F, xc.F: - kpp1_env now
	  caches pot
	  - various ep bugfixes (now it begins to converge)

2002-12-19 13:40  fawzi

	* [r1037] OBJECTDEFS, pw_env_methods.F, qs_arpack_diag_n.F,
	  qs_arpack_tddfpt.F, qs_ep_methods.F, qs_ep_types.F,
	  qs_kpp1_env_methods.F, qs_kpp1_env_types.F, qs_p_build_kernel.F,
	  qs_p_env_methods.F, qs_p_env_types.F, qs_p_types.F, qs_p_utils.F,
	  qs_tddfpt_module.F, qs_tddfpt_types.F, qs_tddfpt_utils.F: -
	  reanmed (qs_p_build_kernel.F qs_p_types.F
	  qs_p_utils.F)->(qs_kpp1_env_methods.F qs_kpp1_env_types.F
	  qs_p_env_methods.F qs_p_env_types.F)
	  - first changes to cache 2nd deriv in kpp1

2002-12-18 14:44  fawzi

	* [r1036] qs_ep_methods.F, qs_ep_types.F, qs_md.F,
	  qs_p_build_kernel.F, qs_p_types.F, xc.F: - fixed bugs in second
	  xc deriv related to ii
	  - added stupid_solve (compiled, not tested)
	  - minor bug fixes

2002-12-17 10:13  fawzi

	* [r1035] cp_fm_pool_types.F, cp_fm_types.F, pao_obj_function.F,
	  qs_ep_methods.F, qs_ks_methods.F, qs_mo_types.F,
	  qs_p_build_kernel.F, qs_p_types.F, qs_p_utils.F,
	  qs_rho_methods.F, qs_scf.F, xc.F: - restart adapted for ep (ugly,
	  should be rethougth)
	  - added kpp1 to ep
	  - names and printing of matrices made more nice

2002-12-17 09:59  krack

	* [r1034] integrator.F, qs_md.F, structure_types.F: virial defined

2002-12-13 17:35  krack

	* [r1033] pme.F, spme.F: cleanup_pw_poisson_solver call added

2002-12-12 08:10  tchassai

	* [r1032] qs_arpack_diag_n.F, qs_tddfpt_module.F,
	  qs_tddfpt_types.F, qs_tddfpt_utils.F: Minor changes.

2002-12-11 12:17  fawzi

	* [r1031] cp_fm_struct.F, qs_p_build_kernel.F, qs_p_types.F,
	  qs_p_utils.F: bugfixes, ep produces numbers with l1 (l2 not
	  active).

2002-12-10 19:08  fawzi

	* [r1029] cp_fm_basic_linalg.F, cp_fm_cholesky.F, cp_fm_struct.F,
	  cp_fm_types.F, cp_fm_vect.F, qs_ep_methods.F, qs_p_sparse_psi.F,
	  qs_p_types.F, qs_p_utils.F: - enhanced a little the output of
	  matrixes
	  - cholesky now can have size of the matrix as parameter
	  - p_env write
	  - many ep-* fixes

2002-12-10 09:16  fawzi

	* [r1028] atomic_kind_types.F, cp_array__nametype1__utils.template,
	  cp_array_i_utils.F, cp_array_logical_utils.F, cp_array_r_utils.F,
	  cp_b_matrix_structure.F, cp_blacs_env.F, cp_block_matrix.F,
	  cp_e_rosenbrok_function.F, cp_error_handling.F,
	  cp_fm_basic_linalg.F, cp_fm_cholesky.F, cp_fm_pool_types.F,
	  cp_fm_struct.F, cp_fm_types.F, cp_fm_vect.F,
	  cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_e_rosen.F, cp_lbfgs_optimizer_gerd_f.F,
	  cp_lbfgs_optimizer_tests.F, cp_linked_list__nametype1_.template,
	  cp_linked_list_fm.F, cp_linked_list_int.F,
	  cp_linked_list_int_ptr.F, cp_linked_list_pw.F, cp_matrix_utils.F,
	  cp_output_handling.F, cp_para_env.F, cp_prep_globals.h,
	  cp_sll__name_el_type__tests.template, cp_sll_int_ptr_tests.F,
	  cp_sll_int_tests.F, cp_sp_iterators.F, environment.F,
	  gaussian_gridlevels.F, pao_bas_projection_types.F,
	  pao_env_methods.F, pao_glob_angles_methods.F,
	  pao_l_angles_methods.F, pao_obj_function.F, pao_plain_rot.F,
	  pao_plain_rot_tests.F, pao_proj_methods.F, pao_qs_env_methods.F,
	  pao_read_section.F, pao_types.F, pao_types_tests.F,
	  pao_unitary_t.F, pao_utils.F, pw_env_methods.F, pw_env_types.F,
	  pw_pool_types.F, pw_types.F, pws.F, qs_blacs.F,
	  qs_charges_types.F, qs_collocate_density.F, qs_core_energies.F,
	  qs_environment.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_ep_methods.F, qs_ep_types.F,
	  qs_integrate_potential.F, qs_ks_methods.F, qs_ks_types.F,
	  qs_mo_types.F, qs_p_build_kernel.F, qs_p_sparse_psi.F,
	  qs_p_types.F, qs_p_utils.F, qs_rho_methods.F, qs_rho_types.F,
	  qs_scf.F, scf_control_types.F, sparse_matrix_types.F, xc.F,
	  xc_functionals.F: - now preconditions,... have the line number
	  even if -DFD_LONG_EXPANSIONS is not passed to the precompiler
	  (now that I develop on a platform that does not support long
	  lines, it wass really annoying not to have the line number).
	  - ep_* coming along.

2002-12-07 10:00  fawzi

	* [r1027] cp_fm_types.F, environment.F, global_types.F,
	  qs_ep_methods.F, qs_ep_types.F, qs_p_types.F, qs_p_utils.F: -
	  began serious debugging of perturbation calls
	  - added a print_key

2002-12-06 16:14  tchassai

	* [r1026] cp_fm_basic_linalg.F: Bugfix for SUN: Zero rep matrices

2002-12-06 11:42  fawzi

	* [r1025] ai_coulomb.F, ai_kinetic.F, ai_nuclear.F, ai_overlap.F,
	  ai_overlap_new.F, ai_overlap_ppl.F, ai_verfc.F, ao_types.F,
	  atomic_kind_types.F, atoms_input.F, basis_set_types.F,
	  checkpoint_handler.F, cp_b_matrix_structure.F, cp_log_handling.F,
	  densities.F, dft_types.F, dump.F, external_potential_types.F,
	  fist_environment_types.F, fist_main.F, fist_neighbor_lists.F,
	  fist_nonbond_force.F, force_control.F, functionals.F, gamma.F,
	  global_types.F, kg_core.F, kg_density.F, kg_environment_types.F,
	  kg_force.F, kg_force_numer.F, kg_force_types.F, kg_main.F,
	  library_tests.F, linklist_control.F, linklist_types.F,
	  linklist_verlet_list.F, md.F, md_environment_types.F,
	  md_fist_energies.F, memory_utilities.F, nhc.F,
	  orbital_pointers.F, orbital_symbols.F,
	  orbital_transformation_matrices.F, parallel_include.F,
	  particle_types.F, potentials.F, pw_grid_types.F, pw_grids.F,
	  pw_pool_types.F, qs_collocate_density.F, qs_core_energies.F,
	  qs_core_hamiltonian.F, qs_diis.F, qs_energy.F, qs_energy_types.F,
	  qs_environment.F, qs_ep_methods.F, qs_force.F, qs_force_types.F,
	  qs_integrate_potential.F, qs_interactions.F, qs_main.F, qs_md.F,
	  qs_neighbor_list_types.F, qs_neighbor_lists.F,
	  qs_ot_eigensolver.F, qs_ot_scf.F, qs_overlap.F, qs_p_utils.F,
	  qs_parser.F, qs_tddfpt_types.F, radial_poisson.F,
	  simulation_cell.F, slater_koster_test.F, spme.F,
	  structure_types.F, velocity_verlet_control.F, xc_cs1.F,
	  xc_exchange_gga.F, xc_functionals_utilities.F, xc_ke_gga.F,
	  xc_lyp.F, xc_pade.F, xc_perdew86.F, xc_tfw.F, xc_thomas_fermi.F,
	  xc_vwn.F, xc_xalpha.F: fixed robodoc documentation

2002-12-06 07:52  fawzi

	* [r1023] qs_environment_types.F, qs_ep_methods.F,
	  qs_p_sparse_psi.F: - qs_env now supports reference counting
	  - ep_methods diagonalizes again the subsystems.

2002-12-05 14:25  tchassai

	* [r1022] force_control.F, kg_debug.F, kg_force.F, kg_main.F:
	  Changed the names of debug_control and force_control of the
	  modules
	  kg_debug and kg_force to kg_debug_control and kg_force_control,
	  to get
	  the debugger working again on SUN.

2002-12-05 13:05  fawzi

	* [r1021] OBJECTDEFS, qs_arpack_tddfpt.F, qs_energy.F,
	  qs_environment_types.F, qs_ep_methods.F, qs_ep_types.F,
	  qs_force.F, qs_ks_methods.F, qs_ks_types.F, qs_p_build_kernel.F,
	  qs_p_types.F, qs_p_utils.F, qs_scf.F, qs_tddfpt_module.F,
	  qs_tddfpt_types.F, qs_tddfpt_utils.F, xc.F: - renamed
	  qs_build_ks_matrix to qs_ks_methods
	  - qs_env_type now uses ref_counting and is indipendent from
	  qs_env (i.e. in the future it could be part of qs_env)
	  - introduced ep_env, big chenges in ep_*, code not yet working,
	  smaller fixes in second xc deriv.

2002-12-04 15:11  krack

	* [r1020] qs_tddfpt_utils.F: Syntax error removed

2002-12-04 13:38  tchassai

	* [r1019] qs_arpack_diag_n.F, qs_tddfpt_module.F,
	  qs_tddfpt_utils.F: Some additional functionality and cosmetical
	  changes.

2002-12-03 15:45  fawzi

	* [r1018] xc.F: added %in_space.

2002-12-03 15:26  fawzi

	* [r1017] qs_ep_methods.F: diago of subsystems works.

2002-12-03 13:43  tchassai

	* [r1016] qs_scf.F: Fix so that arpack also works with smaller
	  basis sets.

2002-12-03 10:43  tchassai

	* [r1015] qs_tddfpt_utils.F: Small bugfixes

2002-12-03 10:28  tchassai

	* [r1014] qs_tddfpt_types.F: upcased keywords and added missing
	  initialization of n_spins

2002-12-03 08:35  tchassai

	* [r1013] qs_arpack_diag_n.F, qs_tddfpt_types.F: Trying to debug on
	  sun.

2002-12-02 13:38  fawzi

	* [r1012] OBJECTDEFS, atomic_kind_types.F, environment.F,
	  force_control.F, output_utilities.F, qs_energy.F,
	  qs_environment_methods.F, qs_environment_types.F,
	  qs_ep_methods.F, qs_force.F, qs_ks_types.F, qs_main.F, qs_md.F,
	  qs_p_build_kernel.F, qs_p_sparse_psi.F, qs_p_types.F,
	  qs_p_utils.F, qs_scf.F, qs_tddfpt_module.F, qs_tddfpt_utils.F,
	  xc_perdew86.F: - ks_env now contained in qs_env, and using
	  reference counting
	  - fixed initialization bug in perdew86
	  - smaller changes to qs_ep_methods

2002-11-29 11:46  krack

	* [r1011] basis_set_types.F, pol_setup.F, qs_environment.F: bug fix
	  (correct maxl value for ncoset)

2002-11-29 08:11  tchassai

	* [r1010] qs_main.F, qs_tddfpt_types.F: Small changes.

2002-11-28 10:11  fawzi

	* [r1007] atomic_kind_types.F, cp_array_i_utils.F,
	  cp_array_logical_utils.F, cp_array_r_utils.F,
	  cp_error_handling.F, cp_lbfgs_optimizer_e_rosen.F,
	  cp_lbfgs_optimizer_gerd_f.F, cp_linked_list_int_ptr.F,
	  qs_energy.F, qs_environment.F, qs_environment_methods.F,
	  qs_ep_methods.F, qs_force.F, qs_scf.F: - removed globenv from
	  build KS matrix
	  - first set-ups for ep
	  - changes following from the fact that now prettify does not
	  upcase string constants

2002-11-26 15:51  fawzi

	* [r1006] OBJECTDEFS, cp_fm_basic_linalg.F, cp_fm_struct.F,
	  cp_fm_types.F, greens_fn.F, pw_env_methods.F, pws.F,
	  qs_ep_methods.F, qs_main.F, qs_p_build_kernel.F,
	  qs_p_sparse_psi.F, xc.F, xc_functionals.F: - added skeleton for
	  ep calculations
	  - made poisson solver initialization more safe
	  - made drho in xc_functionals calls optional
	  - smaller bug fixes (especially in xc 2nd deriv)

2002-11-26 08:05  tchassai

	* [r1003] atomic_kind_types.F, pao_bas_projection_types.F:
	  Workaround for bug with interfaces and PGI compiler (V3.2.4)

2002-11-25 10:04  krack

	* [r1001] fist_nonbond_force.F: sum_ener_forces inlined and some
	  flops saved.

2002-11-25 09:10  fawzi

	* [r1000] qs_p_build_kernel.F, xc.F: xc_calc_2nd_deriv: qs_rho_type
	  => coeff_type.

2002-11-24 21:51  fawzi

	* [r999] qs_p_build_kernel.F, xc.F: moved calculation of the second
	  xc derivative to module xc, commented out old code in xc.

2002-11-24 21:49  fawzi

	* [r998] cp_linked_list_fm.F, cp_linked_list_int.F,
	  cp_linked_list_pw.F: stupid change (sequence of keys in a
	  comment), now the python instantiation script sorts them to avoid
	  this in the future.

2002-11-22 11:28  fawzi

	* [r993] cp_array_i_utils.F, cp_array_logical_utils.F,
	  cp_array_r_utils.F, cp_array_utils.F, cp_b_matrix_structure.F,
	  cp_blacs_env.F, cp_block_matrix.F, cp_e_rosenbrok_function.F,
	  cp_error_handling.F, cp_fm_basic_linalg.F, cp_fm_cholesky.F,
	  cp_fm_pool_types.F, cp_fm_struct.F, cp_fm_types.F, cp_fm_utils.F,
	  cp_fm_vect.F, cp_lbfgs.F, cp_lbfgs_optimizer_e_rosen.F,
	  cp_lbfgs_optimizer_gerd_f.F, cp_lbfgs_optimizer_tests.F,
	  cp_linked_list_int_ptr.F, cp_log_handling.F, cp_matrix_utils.F,
	  cp_output_handling.F, cp_para_types.F, cp_sll_int_ptr_tests.F,
	  cp_sll_int_tests.F, cp_sp_iterators.F,
	  pao_bas_projection_types.F, pao_env_methods.F,
	  pao_glob_angles_methods.F, pao_plain_rot.F,
	  pao_plain_rot_tests.F, pao_proj_methods.F, pao_types.F,
	  pao_utils.F: prettied cp_* pao_*

2002-11-22 10:52  krack

	* [r992] fist_nonbond_force.F, force_control.F, particle_types.F,
	  qs_energy.F, qs_force.F, qs_main.F, qs_md.F,
	  velocity_verlet_control.F: More MD stuff for QS

2002-11-21 17:13  krack

	* [r991] OBJECTDEFS, fist_force.F, fist_main.F,
	  fist_neighbor_lists.F, fist_nonbond_force.F, linklist_control.F,
	  linklist_types.F, linklist_verlet_list.F, md.F,
	  qs_neighbor_list_types.F: FIST nonbonded neighbor lists (modified
	  version)

2002-11-21 08:32  fawzi

	* [r989] cp_linked_list__nametype1_.template, cp_linked_list_fm.F,
	  cp_linked_list_int.F, cp_linked_list_int_ptr.F,
	  cp_linked_list_pw.F, cp_output_handling.F, functionals.F,
	  pw_env_methods.F, pw_env_types.F, qs_charges_types.F,
	  qs_p_build_kernel.F, qs_p_types.F, qs_p_utils.F,
	  qs_rho_methods.F, qs_rho_types.F, qs_scf.F: - updated
	  qs_p_build_kernel, various bug fixes, better flow, made vxc derif
	  more efficent
	  - moved charge of rho_r grid into rho
	  - smaller fixes

2002-11-20 10:51  tchassai

	* [r988] qs_environment_types.F, qs_tddfpt_module.F,
	  qs_tddfpt_utils.F, xc_functionals.F: Minor bugfixes.

2002-11-18 15:04  hforbert

	* [r986] linklist_verlet_list.F, pair_potential.F, splines.F:
	  Author: hforbert
	  
	  Fixed redefinition of output_unit in linklist_verlet_list.F
	  Fixed initialization of %energy_cutoff in the pair potentials
	  to be symmetric (a,b) = (b,a)
	  Fixed bug in splines.F for x values at or slightly above
	  maximum x. (as far as I know, nobody really encountered that one,
	  but it had to be fixed)

2002-11-18 09:44  fawzi

	* [r985] coefficient_types.F, cp_fm_struct.F, fist_main.F,
	  linklist_types.F, md.F, preconditioner.F, pw_pool_types.F,
	  pw_types.F, qs_blacs.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_integrate_potential.F,
	  qs_p_build_kernel.F, qs_p_types.F, qs_rho_methods.F,
	  qs_rho_types.F, qs_tddfpt_utils.F, xc_functionals.F: - fixed a
	  bug in qs_rho rebuilding (fully rewrote rebbuild process)
	  - implemented 2nd deriv of xc, just written, and compiled, many
	  changes in qs_p_build_kernel
	  - smaller bug fixes

2002-11-18 09:01  tchassai

	* [r984] cp_fm_basic_linalg.F, cp_fm_pool_types.F, cp_fm_struct.F,
	  cp_fm_types.F, cp_fm_vect.F, qs_blacs.F, qs_environment.F,
	  qs_environment_methods.F, qs_environment_types.F, qs_p_types.F,
	  qs_p_utils.F, qs_scf.F, qs_tddfpt_module.F: Unified the naming of
	  the full matrices. f_matrix and fmatrix in names have
	  been renamed to fm.

2002-11-17 18:56  cjmundy

	* [r983] fist_force.F: Re-instated some tchassi changes that were
	  lost

2002-11-17 18:50  cjmundy

	* [r982] md.F: Re-instated some gtb fixes that somehow became lost

2002-11-17 18:40  cjmundy

	* [r981] fist_main.F: Re-instated tchassi's fixes. Somehow were
	  lost.

2002-11-17 17:22  cjmundy

	* [r980] linklist_verlet_list.F: Cleaning

2002-11-17 14:41  jgh

	* [r979] ai_spherical_gaussian.F, spherical_gaussians.F: Some
	  routines for spherical gaussian calculations

2002-11-16 21:50  cjmundy

	* [r978] fist_force_numer.F: Now calls potential_f

2002-11-16 19:24  cjmundy

	* [r973] OBJECTDEFS, fist_debug.F, fist_force.F,
	  fist_force_numer.F, fist_main.F, fist_nonbond_force.F,
	  initialize_molecule_types.F, kg_environment_types.F, kg_force.F,
	  kg_main.F, linklist_control.F, linklist_types.F,
	  linklist_utilities.F, linklist_verlet_list.F, linklists.F, md.F,
	  md_fist_energies.F, molecule_types.F, particle_types.F: QS
	  neighbor list compatible

2002-11-13 08:58  krack

	* [r972] qs_forces.F: moved to qs_force.F

2002-11-11 16:24  fawzi

	* [r968] pao_obj_function.F, qs_environment.F,
	  qs_environment_methods.F, qs_mo_types.F, qs_p_types.F,
	  qs_p_utils.F, qs_scf.F, qs_tddfpt_types.F: normailzed use.

2002-11-11 16:08  fawzi

	* [r967] cp_fm_pool_types.F, cp_fm_struct.F, pao_obj_function.F,
	  qs_arpack_tddfpt.F, qs_environment.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_mo_types.F, qs_p_types.F,
	  qs_p_utils.F, qs_scf.F, qs_tddfpt_types.F: - added fm_pools array
	  - changed ao_mo_fm_pools to an array of pools
	  - two phases initialization of MOs
	  - description of qs_env attributes
	  - p_utils adopted pools, some rewrites.

2002-11-07 16:31  krack

	* [r965] qs_energy.F, qs_environment.F, qs_force.F, qs_md.F: run
	  type for QS

2002-11-07 16:21  krack

	* [r964] OBJECTDEFS, cp2k.F, cp_blacs_env.F, cp_fm_basic_linalg.F,
	  cp_fm_types.F, cp_fm_vect.F, dft_types.F, environment.F,
	  global_types.F, message_passing.F, parallel.F, qs_blacs.F,
	  qs_main.F, qs_parser.F, qs_scf.F, termination.F, timings.F: some
	  reordering in cp2k.F, environment.F and qs_main.F; RUN_TYPE
	  introduced in &CP2K

2002-11-07 16:17  krack

	* [r963] cp2k_input.F, qs_init.F: cp2k_input.F merged with
	  environment.F; qs_init.F moved to qs_environment.F

2002-11-06 13:44  fawzi

	* [r959] OBJECTDEFS, cp_f_matrix_struct.F, cp_fm_basic_linalg.F,
	  cp_fm_cholesky.F, cp_fm_pool.F, cp_fm_pool_types.F,
	  cp_fm_struct.F, cp_fm_types.F, cp_fm_utils.F, cp_fm_vect.F,
	  cp_full_matrix.F, cp_linked_list__nametype1_.instantiation,
	  cp_linked_list_fm.F, preconditioner.F, qs_arpack_tddfpt.F,
	  qs_blacs.F, qs_environment_methods.F, qs_environment_types.F,
	  qs_init.F, qs_ot.F, qs_ot_eigensolver.F, qs_ot_scf.F,
	  qs_p_types.F, qs_p_utils.F, qs_scf.F, qs_tddfpt_module.F,
	  qs_tddfpt_types.F: qs_blacs:
	  - renamed modules cp_full_matrix -> cp_fm_types,
	  cp_f_matrix_struct ->
	  cp_fm_struct, cp_fm_pool -> cp_fm_pool_types
	  - separated cholesky into cp_fm_cholesky
	  - cp_fm_triangular_multiply
	  qs_p_types: extended for non orthogonal orbitals, used pools
	  (compiled not tested)
	  minor fixes and cleanup.

2002-11-04 13:43  tchassai

	* [r958] lib/Makefile: fixed flags

2002-10-31 18:26  fawzi

	* [r957] cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_e_rosen.F, cp_lbfgs_optimizer_gerd_f.F:
	  corrected bug (use of uninitialized is_master).

2002-10-31 17:58  fawzi

	* [r956] qs_charges_types.F, qs_environment_methods.F,
	  qs_rho_methods.F, qs_rho_types.F, qs_scf.F: Undo of stupid
	  namechange (rho_r -> rho_elec_r) I didn't mean to chack in.

2002-10-31 17:47  fawzi

	* [r955] qs_rho_types.F: fixed a bug in qs_rho_did_change.

2002-10-31 17:34  fawzi

	* [r954] OBJECTDEFS, pw_pool_types.F, qs_charges_types.F,
	  qs_core_energies.F, qs_environment_methods.F,
	  qs_environment_types.F, qs_init.F, qs_main.F, qs_rho_methods.F,
	  qs_rho_types.F, qs_scf.F: - converted ks matrix calculation to
	  pools
	  - removed most temp object from ks_env
	  - prepared for LSD
	  - changed initialization/destruction point of ks_env

2002-10-28 09:04  tchassai

	* [r953] OBJECTDEFS, cp_fm_utils.F, cp_full_matrix.F,
	  qs_arpack_diag_n.F, qs_arpack_diag_sy.F, qs_arpack_tddfpt.F,
	  qs_tddfpt_module.F, qs_tddfpt_types.F, qs_tddfpt_utils.F: More
	  perturbation stuff.

2002-10-25 22:04  cjmundy

	* [r952] kg_core.F, kg_debug.F, kg_density.F: PGI compiler fixes.
	  Wierd stuff

2002-10-25 13:41  hforbert

	* [r948] cntl_input.F, initialize_pimd_types.F, md_fist_energies.F:
	  Author: hforbert
	  Added path integral test case, fixed minimal support of path
	  integrals in
	  code (part was missing from my side, part was broken by other
	  people :) )

2002-10-23 17:23  krack

	* [r947] qs_blacs.F, qs_init.F, qs_scf.F, scf_control_types.F:
	  prelim. version of a block Jacobi pseudo diagonalisation
	  controlled by eps_jacobi

2002-10-23 17:19  krack

	* [r946] cp2k.F: initial print* substituted by a more useful write

2002-10-23 15:15  gtb

	* [r926] md_kg_energies.F: initial version

2002-10-23 15:13  gtb

	* [r925] OBJECTDEFS: added md_kg_energies

2002-10-23 15:10  gtb

	* [r924] md.F, velocity_verlet_control.F: adapted for kgmd

2002-10-23 15:06  gtb

	* [r923] kg_main.F: kim-gordon md now acrive

2002-10-23 15:04  gtb

	* [r922] kg_debug.F, kg_force.F, kg_force_numer.F, kg_kxc.F:
	  adapted to new xc functionals

2002-10-23 15:02  gtb

	* [r921] kg_force_types.F: adapted to new xc functionasl

2002-10-23 15:00  gtb

	* [r920] kg_density.F, kg_environment_types.F: minor change

2002-10-23 14:58  gtb

	* [r919] dump.F: adapted for kim-gordon md

2002-10-23 13:28  tchassai

	* [r918] cp_error_handling.F, cp_prep_globals.h,
	  qs_arpack_diag_n.F, qs_arpack_tddfpt.F, qs_main.F, qs_p_utils.F,
	  qs_tddfpt_module.F, qs_tddfpt_types.F, qs_tddfpt_utils.F: Some
	  more tddfpt stuff. Still not working.

2002-10-18 10:15  jgh

	* [r917] OBJECTDEFS: Correct last commit

2002-10-18 08:42  jgh

	* [r916] OBJECTDEFS, dft_types.F, functionals.F,
	  pol_fo_kernel_pw.F, pw_types.F, pws.F, qs_rho_types.F, qs_scf.F,
	  xc.F, xc_exchange_gga.F, xc_functionals.F,
	  xc_functionals_tests.F, xc_functionals_utilities.F,
	  xc_perdew86.F, xc_perdew_wang.F, xc_perdew_zunger.F: Activate new
	  functional codes for Quickstep.
	  Only spin unpolarized works. Not all functionals are tested.
	  qs_rho_did_change "hack" for SGI needed.

2002-10-16 15:31  fawzi

	* [r915] pw_env_methods.F: fixed a bug (nullified pointers) in
	  pw_env_rebuild.

2002-10-16 13:42  vondele

	* [r914] qs_environment_methods.F: added USE calculate_rho_core

2002-10-16 13:19  fawzi

	* [r911] OBJECTDEFS: added pw_env and qs_charges.

2002-10-16 13:18  fawzi

	* [r910] qs_scf.F: use rho%rho_ao in place of p_old.

2002-10-16 13:16  fawzi

	* [r909] qs_rho_types.F: corrected a couple of small bugs.CVS:
	  ----------------------------------------------------------------------

2002-10-16 13:13  fawzi

	* [r908] qs_main.F: added call to update qs_env%rho.

2002-10-16 13:11  fawzi

	* [r907] qs_init.F: rebuild pw_pools => rebuild pw_env, undo of
	  double bug fix.CVS:
	  ----------------------------------------------------------------------

2002-10-16 13:07  fawzi

	* [r906] qs_forces.F: uses rho%rho_ao as p_old.

2002-10-16 13:06  fawzi

	* [r905] qs_environment_types.F: added qs_charges, rho_core,
	  pw_env, moved pw_pools to pw_env.

2002-10-16 13:04  fawzi

	* [r904] qs_environment_methods.F: added methods to rebuild or
	  update pw_env, rho, rho_core.

2002-10-16 13:02  fawzi

	* [r903] qs_collocate_density.F: moved from globenv to cp_error
	  based logging

2002-10-16 13:00  fawzi

	* [r902] qs_charges_types.F: added type for charges on the grids.

2002-10-16 12:56  fawzi

	* [r901] pw_pool.F, pw_pool_types.F: renamed pw_pool module to
	  pw_pool_types

2002-10-16 12:55  fawzi

	* [r900] pw_env_methods.F, pw_env_types.F: added pw environement.

2002-10-16 12:51  fawzi

	* [r899] gaussian_gridlevels.F: chaged logging from globenv to
	  error, upcasing.

2002-10-16 12:48  fawzi

	* [r898] cp_log_handling.F: bcast of global unitnr

2002-10-16 12:11  fawzi

	* [r897] cp_error_handling.F: cosmetic changes.

2002-10-15 07:02  tchassai

	* [r896] control_module.F, convert_units.F, dg_rho0s.F,
	  fft_tools.F, fist_force.F, fist_force_numer.F, fist_main.F,
	  fit_module.F, functionals.F, k290.F, kg_main.F, library_tests.F,
	  mathlib.F, message_passing.F, nose.F, occupations.F,
	  orbital_transformation_matrices.F, pol_coefs.F, pol_force.F,
	  pol_force_ao.F, pol_force_pw.F, pol_grids.F, pw_grids.F,
	  pw_types.F, qs_tddfpt_module.F, qs_tddfpt_types.F,
	  slater_koster.F, slater_koster_matr.F, spherical_harmonics.F,
	  tbmd_module.F: Changed the calls to the intrinsic function size
	  to the standard syntax
	  to help with compiling a debug version. To get the size of the
	  second
	  dimension of a 3 dimensional array use size(array,2) instead of
	  size(array(1,:,1)).

2002-10-14 16:06  gtb

	* [r888] kg_core.F: initial revision: rspace energy/forces of kg
	  core charges

2002-10-14 16:05  gtb

	* [r887] kg_debug.F: initial revision: kg debug routine

2002-10-14 16:03  gtb

	* [r886] kg_density.F: initial revision: rspace densitities for kg

2002-10-14 16:00  gtb

	* [r885] kg_force.F: initial revision: kg force drive

2002-10-14 15:58  gtb

	* [r884] kg_force_numer.F: initial revision: kg numerical forces
	  (debugging)

2002-10-14 15:57  gtb

	* [r883] kg_force_types.F: initial revision: force types for
	  kim-gordon

2002-10-14 15:55  gtb

	* [r882] kg_kxc.F: temporary interface for kg tf+xc calculation

2002-10-14 15:52  gtb

	* [r881] structure_types.F: kg is activated

2002-10-14 15:51  gtb

	* [r880] kg_main.F: debug is now working, md not yet completed

2002-10-14 15:49  gtb

	* [r879] kg_environment_types.F: changed some variables names

2002-10-14 15:46  gtb

	* [r878] force_control.F: kg is activated

2002-10-14 15:45  gtb

	* [r877] fist_main.F: some trivial changes, i.e.
	  CALL set_force_env ( fist_env_type = fist_env )

2002-10-14 15:42  gtb

	* [r876] OBJECTDEFS: added some new KG modules

2002-10-11 11:36  vondele

	* [r875] qs_ot_eigensolver.F, qs_ot_minimizer.F: detabification

2002-10-10 16:06  fawzi

	* [r874] qs_init.F: corrected release point of scf_control (thanks
	  Thomas)

2002-10-10 14:16  krack

	* [r873] memory_utilities.F: r4 and i4 added

2002-10-10 13:44  tchassai

	* [r872] qs_arpack_utils.F: Left out in previous commit.

2002-10-10 13:43  tchassai

	* [r871] OBJECTDEFS, qs_arpack.F, qs_arpack_diag_n.F,
	  qs_arpack_diag_sy.F, qs_arpack_full.F, qs_arpack_tddfpt.F,
	  qs_tddfpt_module.F, qs_tddfpt_types.F, qs_tddfpt_utils.F: Full
	  skeleton for time-dependent dfpt now stands.

2002-10-10 13:37  tchassai

	* [r870] qs_init.F: Fixed crash on SUN.

2002-10-10 09:27  fawzi

	* [r868] OBJECTDEFS, cp_f_matrix_struct.F, cp_fm_pool.F,
	  cp_fm_vect.F, cp_full_matrix.F,
	  cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_e_rosen.F, cp_lbfgs_optimizer_gerd_f.F,
	  cp_log_handling.F, cp_para_env.F, pao_l_angles_methods.F,
	  pao_obj_function.F, pao_qs_env_methods.F, pao_read_section.F,
	  pao_types_tests.F, pao_unitary_t.F, qs_blacs.F,
	  qs_environment_methods.F, qs_environment_types.F, qs_init.F,
	  qs_main.F, qs_scf.F, string_utilities.F: * activated pools
	  * changed calls that used a pointer returning function as
	  argument (mostly logging and par_env), not to use it directly.
	  * minor cleanups of logging
	  * normalized usestatements and upcased some more files.

2002-10-09 09:37  jgh

	* [r866] qs_main.F: Variable ks_env%initialized has to be
	  initialized before the first
	  call to qs_ks_init!

2002-10-07 07:13  vondele

	* [r862] machine_sun.F: Memory now doing OK

2002-10-07 07:12  vondele

	* [r861] force_fields.F: corrected format specifier

2002-10-07 06:47  vondele

	* [r860] qs_ot_scf.F: more ot

2002-10-06 17:55  jgh

	* [r859] xc_perdew_wang.F, xc_perdew_zunger.F: check early for rho
	  > eps

2002-10-06 17:55  jgh

	* [r858] machine_irix.F: print memory activated

2002-10-03 15:30  krack

	* [r857] qs_forces.F: Memory leak removed

2002-10-03 15:01  krack

	* [r856] qs_scf.F: repeated QS wavefunction opt. feasible without
	  memory leaks (at least with AIX)

2002-10-03 14:58  krack

	* [r855] qs_neighbor_lists.F: r_skin introduced and update_*
	  changed to rebuild_*

2002-10-02 13:20  hforbert

	* [r853] force_fields.F, linklists.F: Author: hforbert
	  
	  redefined some arguments in linklists.F to be pointers to arrays
	  instead
	  of arrays, as that's what we call these functions with and this
	  can
	  produce runtime errors on some machines if the pointers are null.
	  Also fixed a small typo in format string of constraint output in
	  force_fields.F (this produced binary garbage in the output).

2002-09-30 21:38  cjmundy

	* [r852] machine_dec.F: Removed -e in echo

2002-09-30 15:36  krack

	* [r851] timings.F: sec added

2002-09-27 12:07  krack

	* [r850] timesl.F: Substituted by machine.F

2002-09-27 12:02  krack

	* [r849] cg_test.F, cp_blacs_env.F, cp_fm_basic_linalg.F,
	  cp_full_matrix.F, cp_log_handling.F, environment.F,
	  global_types.F, library_tests.F, memory_utilities.F,
	  message_passing.F, qs_blacs.F, qs_core_hamiltonian.F,
	  qs_forces.F, qs_init.F, qs_main.F, qs_neighbor_lists.F, qs_ot.F,
	  qs_ot_eigensolver.F, qs_overlap.F, qs_scf.F, timings.F: - timesl
	  substituted by machine
	  - Optional output of checkpoint information in QS branch

2002-09-27 11:58  krack

	* [r848] machine.F, machine_absoft.F, machine_aix.F, machine_dec.F,
	  machine_g95.F, machine_intel.F, machine_irix.F, machine_pgi.F,
	  machine_sun.F, machine_t3e.F: print_memory activated

2002-09-27 11:57  krack

	* [r847] OBJECTDEFS, checkpoint_handler.F: Output checkpoint
	  information

2002-09-27 09:06  krack

	* [r846] integrator.F: npt%v changed to npt(:,:)%v due to IBM
	  compiler problems

2002-09-26 22:42  cjmundy

	* [r845] fist_nonbond_force.F, pair_potential.F: A little cleaning

2002-09-26 18:46  gtb

	* [r844] kg_main.F: cleaning (rep_env, ewald_param and pimd
	  removed)

2002-09-26 18:44  gtb

	* [r843] kg_environment_types.F: restructuring (rep_env removed)

2002-09-26 18:33  cjmundy

	* [r842] atoms_input.F, fist_main.F, force_fields.F, kg_main.F:
	  Moved pstat allocation to atoms_input.F

2002-09-26 10:08  krack

	* [r841] kg_environment_type.F: obsolete

2002-09-26 10:03  krack

	* [r840] OBJECTDEFS: kg_environment_type.o changed to
	  kg_environment_types.o

2002-09-26 10:01  krack

	* [r839] kg_environment_types.F: Name of module and file are now
	  equal to avoid continous recompilation of kg_main.F

2002-09-25 15:46  krack

	* [r838] machine_pgi.F: -e flag added to echo command for Linux

2002-09-25 15:17  krack

	* [r837] cp2k.F, global_types.F, machine_aix.F, machine_pgi.F,
	  memory_utilities.F, qs_core_hamiltonian.F, qs_forces.F,
	  qs_init.F, qs_main.F, qs_neighbor_lists.F, qs_overlap.F,
	  qs_scf.F: Display of memory usage (try keyword MEMORY in section
	  &PRINT also for cp2k.popt)

2002-09-25 12:22  vondele

	* [r836] qs_main.F: coredumping tdddft removed

2002-09-25 12:22  vondele

	* [r835] qs_ot_minimizer.F: more OT

2002-09-25 09:41  gtb

	* [r833] qs_interactions.F: adapted for KG use

2002-09-25 09:41  gtb

	* [r832] qs_init.F: globenv passed in CALL
	  init_atomic_kind_set(atomic_kind_set,globenv)

2002-09-25 09:38  gtb

	* [r831] cp2k.F: added Kim-Gordon option

2002-09-25 09:37  gtb

	* [r830] dft_types.F: kg_control_type added

2002-09-25 09:36  gtb

	* [r829] external_potential_types.F: adapted for Pol/KG Use

2002-09-25 09:35  gtb

	* [r828] basis_set_types.F: adapted for Pol/Kim-Gordon use

2002-09-25 09:34  gtb

	* [r827] atomic_kind_types.F: adapted for Kim-Gordon/Pol use

2002-09-25 09:33  gtb

	* [r826] OBJECTDEFS: added kg_main and kg_environment_type

2002-09-25 09:32  gtb

	* [r825] kg_environment_type.F, kg_main.F: initial version (not
	  complete)

2002-09-25 07:27  krack

	* [r824] machine.F, machine_aix.F, machine_pgi.F: print_memory
	  updated and activated for memory leak search

2002-09-25 07:25  krack

	* [r823] qs_core_hamiltonian.F: Memory leak removed.

2002-09-24 14:54  vondele

	* [r822] qs_ot.F, qs_ot_minimizer.F, qs_ot_scf.F: more OT

2002-09-24 07:58  gtb

	* [r821] integrator.F: fixed minor bug, line 871 (md_env % itimes)

2002-09-24 04:32  cjmundy

	* [r820] integrator.F: A little clean-up.

2002-09-23 14:59  krack

	* [r819] cp_b_matrix_structure.F, cp_block_matrix.F, cp_fm_vect.F,
	  cp_matrix_utils.F, cp_para_env.F, integrator.F,
	  pao_env_methods.F, pao_glob_angles_methods.F, pao_obj_function.F,
	  pao_proj_methods.F, pao_qs_env_methods.F, parallel.F,
	  qs_environment_types.F, qs_p_types.F, qs_p_utils.F, qs_scf.F,
	  sparse_matrix_types.F: Direct usage of cp_para_types, some
	  redundant USE statements removed

2002-09-23 14:56  krack

	* [r818] qs_neighbor_list_types.F, qs_neighbor_lists.F,
	  simulation_cell.F: Full QS neighbor list update (new) and
	  accelerated build (GTH-PPNL)

2002-09-23 13:19  gtb

	* [r817] fist_main.F: moved allocation/initialization of part
	  pointer

2002-09-23 13:18  gtb

	* [r816] fist_environment_types.F: added atomic_kind_set to
	  replica_environment_type

2002-09-23 13:17  gtb

	* [r815] atoms_input.F: 1)pointer part is allocated and initialized
	  here
	  2)atom coordinates can also be read from &COORD section in input

2002-09-22 03:15  cjmundy

	* [r807] cp_full_matrix.F, pao_glob_angles_methods.F,
	  preconditioner.F, qs_ot.F, qs_p_utils.F, qs_scf.F: fixed DEC
	  compiler bugs

2002-09-22 01:13  cjmundy

	* [r806] machine_dec.F: Fixed old typo

2002-09-22 01:12  cjmundy

	* [r805] molecule_input.F, molecule_types.F, topology.F: Clean-up
	  for future FIST/QS merge

2002-09-22 00:44  cjmundy

	* [r804] OBJECTDEFS: Slimmed done the code to FIST and QS

2002-09-22 00:43  cjmundy

	* [r803] constraint.F, convert_units.F, cp2k.F, dump.F, ewalds.F,
	  extended_system_types.F, fist_debug.F, fist_force.F,
	  force_control.F, initialize_extended_types.F,
	  initialize_pimd_types.F, integrator.F, md.F, nhc.F,
	  structure_types.F, transformations.F: Clean-up for the future
	  QS/FIST merge

2002-09-22 00:24  cjmundy

	* [r802] fist_environment_types.F, fist_main.F,
	  md_environment_types.F, md_fist_energies.F,
	  velocity_verlet_control.F: Clean-up for future QS/FIST merge

2002-09-19 12:36  vondele

	* [r799] qs_ot.F, qs_ot_eigensolver.F, qs_ot_minimizer.F,
	  qs_ot_scf.F: restructuring of OT files

2002-09-19 12:36  vondele

	* [r798] environment.F, global_types.F, qs_scf.F: flexible timings

2002-09-19 07:56  tchassai

	* [r797] qs_arpack_diag_n.F, qs_p_types.F, qs_p_utils.F: Minor
	  stuff.

2002-09-17 10:43  krack

	* [r795] qs_core_energies.F, qs_neighbor_list_types.F,
	  qs_neighbor_lists.F, qs_scf.F, simulation_cell.F: GTH-PPNL
	  neighbor list generation accelerated

2002-09-17 08:16  tchassai

	* [r793] OBJECTDEFS, qs_arpack_diag_n.F, qs_arpack_diag_sy.F,
	  qs_arpack_full.F, qs_arpack_tddfpt.F, qs_scf.F,
	  qs_tddfpt_module.F, qs_tddfpt_types.F, qs_tddfpt_utils.F: - Added
	  arpack routines for the non-symmetric standard (no B-matrix)
	  eigenvalue problem.
	  - Added skeleton for tddfpt eigenvalue calculation
	  (implementation of
	  the operator still needs some work.

2002-09-16 15:23  vondele

	* [r792] OBJECTDEFS, cp_full_matrix.F, preconditioner.F,
	  qs_mo_types.F, qs_ot.F, qs_ot_eigensolver.F, qs_ot_minimizer.F,
	  qs_ot_scf.F, qs_scf.F: some more cleaning. Can we get qs_scf
	  below 500 lines ?

2002-09-16 12:37  vondele

	* [r791] qs_init.F: YACC : yet another compiler correction

2002-09-16 08:53  vondele

	* [r790] timings.F: improved format on ouput

2002-09-14 13:23  vondele

	* [r789] fft_tools.F: adapted to present day computers :-)

2002-09-14 13:14  vondele

	* [r788] cp_full_matrix.F, pw_pool.F, qs_environment_types.F: fixed
	  various compiler problems and bugs

2002-09-14 01:34  fawzi

	* [r787] OBJECTDEFS: added fm_pool, linked_list_fm, scf_control.

2002-09-14 01:33  fawzi

	* [r786] qs_scf.F: moved input parameters to scf_control_type.

2002-09-14 01:31  fawzi

	* [r785] scf_control_types.F: created a separated scf_control_type
	  (got rid of many module variables in qs_scf).

2002-09-14 01:30  fawzi

	* [r784] qs_rho_types.F: brought back most basic methods for the
	  rho type.

2002-09-14 01:29  fawzi

	* [r783] qs_mo_types.F: upcased keywords.

2002-09-14 01:27  fawzi

	* [r782] qs_init.F: created scf_control, began to plan for pools
	  initialization.

2002-09-14 01:25  fawzi

	* [r781] qs_environment_types.F: addet scf_control, para_env,
	  pw_pools and mo_ao_fm_pool

2002-09-14 01:24  fawzi

	* [r780] qs_diis.F: created scf_control type, smaller fixes.

2002-09-14 01:23  fawzi

	* [r779] qs_blacs.F: moved optimal block size to
	  cp_f_matrix_struct, smaller cosmetic fixes.

2002-09-14 01:21  fawzi

	* [r778] pw_pool.F: added flush cache, various interface cleanups,
	  smaller fixes.

2002-09-14 01:20  fawzi

	* [r777] cp_log_handling.F: updated logger attributes description.

2002-09-14 01:19  fawzi

	* [r776] cp_linked_list__nametype1_.instantiation,
	  cp_linked_list_fm.F, cp_linked_list_pw.F: added new full matrix
	  linked list, smaller fixes.

2002-09-14 01:17  fawzi

	* [r775] cp_full_matrix.F: moved optimal block sizes to
	  cp_f_matrix_struct, added cp_fm_write.

2002-09-14 01:15  fawzi

	* [r774] cp_fm_vect.F: mofed optimal_blacs_block_size to
	  cp_f_matrix_struct.

2002-09-13 17:17  fawzi

	* [r773] cp_fm_pool.F: added pool for full matrixes.

2002-09-13 17:16  fawzi

	* [r772] cp_f_matrix_struct.F: added optimal blocksize (moved from
	  full_matrix), smaller changes.

2002-09-13 10:58  vondele

	* [r771] qs_ot.F, timings.F: small changes

2002-09-13 10:58  vondele

	* [r770] preconditioner.F, qs_core_hamiltonian.F,
	  qs_environment_types.F, qs_scf.F: kinetic energy preconditioner

2002-09-12 13:12  vondele

	* [r769] qs_ot.F: bug fix

2002-09-12 09:43  tchassai

	* [r768] qs_scf.F: small changes

2002-09-12 09:34  tchassai

	* [r767] qs_arpack_full.F: new setup subroutine

2002-09-12 09:32  tchassai

	* [r766] qs_arpack_diag_sy.F: small fix

2002-09-12 09:10  vondele

	* [r765] qs_scf.F: more preconditioner + small changes

2002-09-12 09:10  vondele

	* [r764] preconditioner.F, qs_ot.F: extended preconditioner story

2002-09-12 09:09  vondele

	* [r763] timings.F: improved trace debug (! try it)

2002-09-12 08:53  tchassai

	* [r762] qs_arpack.F, qs_arpack_diag_sy.F, qs_arpack_full.F,
	  qs_scf.F: Quick fix of the arpack stuff and changed qs_scf back
	  so it doesn't
	  require arpack.

2002-09-12 07:00  tchassai

	* [r761] OBJECTDEFS, qs_arpack.F, qs_arpack_diag_sy.F,
	  qs_arpack_full.F, qs_scf.F: Splitted qs_arpack.F into several
	  files to make it more flexible and
	  corrected routine names.

2002-09-11 12:31  krack

	* [r759] qs_neighbor_list_types.F, qs_neighbor_lists.F: neighbor
	  list rebuild

2002-09-11 12:07  krack

	* [r758] cp_blacs_env.F: Bug fix in finish_blacs

2002-09-11 06:41  tchassai

	* [r757] qs_p_types.F, qs_p_utils.F, qs_tddfpt_types.F,
	  qs_tddfpt_utils.F: n_spins now extracted from
	  qs_env%dft_control%nspins.

2002-09-10 15:28  krack

	* [r756] qs_main.F, qs_neighbor_list_types.F, qs_neighbor_lists.F:
	  QS overlap neighbor list update (sab_orb)

2002-09-10 13:00  tchassai

	* [r755] qs_environment_types.F: Removed variable n_spins, as it
	  was already there (in dft_control).

2002-09-09 11:09  tchassai

	* [r754] qs_p_utils.F, qs_tddfpt_module.F, qs_tddfpt_utils.F:
	  Corrections. Module doesn't crash anymore.

2002-09-09 05:55  vondele

	* [r753] cp_full_matrix.F: added a method to get the pointer to the
	  local data

2002-09-09 05:55  vondele

	* [r752] qs_blacs.F: improved cholesky restore function, some small
	  changes

2002-09-09 05:54  vondele

	* [r751] qs_mo_types.F: added functionality

2002-09-09 05:53  vondele

	* [r750] preconditioner.F, qs_ot.F, qs_scf.F: more preconditioner

2002-09-07 15:11  vondele

	* [r749] OBJECTDEFS, preconditioner.F, qs_ot.F, qs_scf.F: more work
	  on preconditioner

2002-09-06 19:19  fawzi

	* [r748] cp_linked_list__nametype1_.instantiation: corrected syntax
	  errors.

2002-09-06 16:13  krack

	* [r747] cp_full_matrix.F: Bug fix in cp_fm_maxval

2002-09-06 11:06  vondele

	* [r743] qs_ot.F, qs_scf.F: preconditioner for ot

2002-09-05 17:33  fawzi

	* [r742] cp_fm_basic_linalg.F, cp_fm_vect.F, cp_full_matrix.F:
	  first split up of blacs, not yet finished.

2002-09-05 17:30  fawzi

	* [r740] OBJECTDEFS, coefficient_types.F, cp_block_matrix.F,
	  cp_error_handling.F, cp_f_matrix_struct.F,
	  cp_linked_list__nametype1_.instantiation, pao_obj_function.F,
	  pw_pool.F, qs_arpack.F, qs_blacs.F, qs_collocate_density.F,
	  qs_diis.F, qs_forces.F, qs_mo_types.F, qs_ot.F,
	  qs_ot_eigensolver.F, qs_overlap.F, qs_p_types.F, qs_p_utils.F,
	  qs_scf.F, qs_tddfpt_types.F, qs_tddfpt_utils.F,
	  sparse_matrix_types.F: began renaming of blacs and splitting in
	  more modules. see cp2k/tools/renamer.py to help the conversion of
	  older files.
	  smaller fixes.
	  pw_pool completed.

2002-09-05 15:09  tchassai

	* [r739] OBJECTDEFS, qs_environment_types.F, qs_main.F,
	  qs_p_build_kernel.F, qs_p_types.F, qs_p_utils.F,
	  qs_tddfpt_module.F, qs_tddfpt_types.F, qs_tddfpt_utils.F: - Added
	  n_spins variable to qs_environment_type. This variable
	  is pre-initialized to 1 in set_qs_env. Alternatively a value
	  (preferably 1 or 2) can be specified. It has no impact on
	  the interfaces as they are used now (n_spins is always optional).
	  - More time-dependent perturbation stuff. Doesn't work yet.

2002-09-05 15:06  krack

	* [r738] qs_core_energies.F, qs_neighbor_lists.F: Bug fix for PBC
	  atoms at -l/2

2002-09-05 06:11  vondele

	* [r736] realspace_grid_types.F: added timing

2002-09-04 11:48  tchassai

	* [r735] qs_p_types.F, qs_p_utils.F: Added temporary matrizes.
	  Should eventually be replaced by objects
	  from a pool.

2002-09-04 09:24  fawzi

	* [r734] coefficient_types.F: always alloc %pw.

2002-09-03 19:12  fawzi

	* [r733] OBJECTDEFS, pw_grid_pool.F, pw_pool.F: renamed
	  pw_grid_pool to pw_pool, pool implementation finished, compiled,
	  not tested.

2002-09-03 19:11  fawzi

	* [r732] pw_types.F: nullifies also the %mass_c* upon
	  initialization.

2002-09-03 19:10  fawzi

	* [r731] coefficient_types.F: make %pw a pointer to better use the
	  pw_pool.

2002-09-03 09:22  tchassai

	* [r729] qs_p_types.F: added qs_p_env_dealloc_ref and
	  qs_p_env_psi0_changed

2002-09-02 17:38  fawzi

	* [r727] qs_p_types.F, qs_p_utils.F: upcased keywords, but CP*
	  macros in one line.

2002-09-02 15:23  tchassai

	* [r726] qs_p_types.F, qs_p_utils.F: Switched to the new
	  qs_p_env_type. Doesn't work yet.

2002-09-02 09:33  tchassai

	* [r725] pw_grid_pool.F: Added a routine to make it compile on the
	  SUN.

2002-09-02 09:20  fawzi

	* [r724] OBJECTDEFS: added pw linked list and (begin of) pw pool

2002-09-02 09:19  fawzi

	* [r723] cp_array__nametype1__utils.instantiation,
	  cp_array__nametype1__utils.template, cp_array_i_utils.F,
	  cp_array_logical_utils.F, cp_array_r_utils.F,
	  cp_lbfgs_optimizer__nametype1_.instantiation,
	  cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_e_rosen.F, cp_lbfgs_optimizer_gerd_f.F:
	  upcased keywords, smaller changes.

2002-09-02 09:00  fawzi

	* [r722] cp_linked_list_pw.F, pw_grid_pool.F, qs_p_build_kernel.F,
	  qs_p_types.F, qs_p_utils.F: began definition of the new
	  perturbation structure.

2002-09-02 08:59  fawzi

	* [r721] qs_blacs.F: upcased keywords, smaller changes.

2002-09-02 08:54  fawzi

	* [r720] cp_array__nametype1__utils.template, cp_array_i_utils.F,
	  cp_array_logical_utils.F, cp_error_handling.F,
	  cp_linked_list__nametype1_.instantiation,
	  cp_linked_list__nametype1_.template, cp_linked_list_int.F,
	  cp_linked_list_int_ptr.F, cp_log_handling.F,
	  cp_output_handling.F: upcased keywords.

2002-09-02 08:51  fawzi

	* [r719] pw_types.F: added write routine, id_nr and pw_p_type.

2002-08-30 06:59  jgh

	* [r718] qs_collocate_density.F, qs_integrate_potential.F,
	  qs_scf.F: Multi-grids independent from density and potential
	  store old density in g space

2002-08-30 06:58  jgh

	* [r717] dft_types.F: revised input for QS section

2002-08-30 06:52  jgh

	* [r716] cp_f_matrix_struct.F, cp_linked_list_int.F,
	  qs_rho_types.F: Many changes to format specifiers, now compiles
	  on SGI
	  Added some use statements

2002-08-29 15:59  fawzi

	* [r715] atomic_kind_types.F, cp_array_i_utils.F,
	  cp_array_logical_utils.F, cp_array_r_utils.F,
	  cp_b_matrix_structure.F, cp_blacs_env.F, cp_block_matrix.F,
	  cp_e_rosenbrok_function.F, cp_error_handling.F,
	  cp_f_matrix_struct.F, cp_lbfgs_optimizer_e_rosen.F,
	  cp_lbfgs_optimizer_gerd_f.F, cp_lbfgs_optimizer_tests.F,
	  cp_linked_list__nametype1_.template, cp_linked_list_int.F,
	  cp_linked_list_int_ptr.F, cp_matrix_utils.F,
	  cp_output_handling.F, cp_para_env.F,
	  cp_sll__name_el_type__tests.template, cp_sll_int_ptr_tests.F,
	  cp_sll_int_tests.F, cp_sp_iterators.F, pao_env_methods.F,
	  pao_glob_angles_methods.F, pao_l_angles_methods.F,
	  pao_obj_function.F, pao_plain_rot.F, pao_plain_rot_tests.F,
	  pao_proj_methods.F, pao_types_tests.F, qs_environment_types.F,
	  qs_p_types.F, qs_rho_types.F: log and error handling: removed
	  generic functions, smaller changes

2002-08-29 07:25  vondele

	* [r714] qs_mo_types.F: X->1X,

2002-08-28 06:45  vondele

	* [r713] environment.F, global_types.F, qs_mo_types.F, qs_scf.F:
	  Added clean(er) HOMO/LUMO/E_DENSITY/V_HARTREE capabilities

2002-08-27 14:01  vondele

	* [r712] qs_blacs.F, qs_ot.F: small changes (bugs/speed)

2002-08-27 11:49  vondele

	* [r710] cp_f_matrix_struct.F: bug fix for nrow_local, ncol_local

2002-08-27 07:25  vondele

	* [r709] OBJECTDEFS, qs_blacs.F, qs_collocate_density.F,
	  qs_mo_types.F, qs_ot.F, qs_ot_eigensolver.F, qs_scf.F: added
	  unoccupied subspace calculation

2002-08-26 20:23  fawzi

	* [r708] cp_log_handling.F, cp_matrix_utils.F,
	  cp_output_handling.F, cp_para_env.F, cp_para_types.F, qs_blacs.F,
	  qs_main.F, qs_mo_types.F, qs_scf.F: corrected some smaller bugs,
	  updated synopsis

2002-08-26 20:22  fawzi

	* [r707] cp_blacs_env.F, cp_block_matrix.F, cp_error_handling.F,
	  cp_f_matrix_struct.F, cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_e_rosen.F, cp_lbfgs_optimizer_gerd_f.F:
	  updated synopsis

2002-08-26 20:17  fawzi

	* [r706] cp_array_i_utils.F, cp_array_logical_utils.F,
	  cp_array_r_utils.F: updated synopsis.

2002-08-26 12:18  tchassai

	* [r705] OBJECTDEFS, qs_main.F, qs_p_utils.F, qs_tddfpt_module.F,
	  qs_tddfpt_utils.F: New files for perturbation theory. Doesn't
	  work yet.

2002-08-25 13:31  vondele

	* [r703] realspace_grid_types.F: rs_grid & pw -> cube file

2002-08-25 13:30  vondele

	* [r702] qs_scf.F: added cube files for density / hartree / homo

2002-08-25 13:29  vondele

	* [r701] qs_mo_types.F: added routines for eigenvalues of a given
	  subspace

2002-08-25 13:29  vondele

	* [r700] qs_collocate_density.F: new routine for adding a
	  wavefunction to the grid

2002-08-25 13:27  vondele

	* [r699] qs_blacs.F: dscal -> dcopy for safe zero

2002-08-25 08:26  vondele

	* [r698] qs_blacs.F: temporary bug fix

2002-08-25 07:45  vondele

	* [r697] cp_blacs_env.F: small bug fix

2002-08-25 07:19  vondele

	* [r696] cp_error_handling.F: bug fix for uneducated compilers

2002-08-24 18:06  fawzi

	* [r695] cp2k.F, cp_array__nametype1__utils.template,
	  cp_array_i_utils.F, cp_array_logical_utils.F, cp_array_r_utils.F,
	  cp_b_matrix_structure.F, cp_blacs_env.F, cp_error_handling.F,
	  cp_f_matrix_struct.F, cp_linked_list__nametype1_.template,
	  cp_linked_list_int.F, cp_linked_list_int_ptr.F,
	  cp_log_handling.F, cp_matrix_utils.F, cp_output_handling.F,
	  cp_para_env.F, global_types.F, pao_read_section.F, parallel.F,
	  qs_blacs.F, string_utilities.F: new logging in cp_log_handling...
	  (parallel aware), not yet fully finished.

2002-08-22 22:01  fawzi

	* [r694] OBJECTDEFS, cp_blacs_env.F, cp_block_matrix.F,
	  cp_f_matrix_struct.F, cp_lbfgs_optimizer_e_rosen.F,
	  cp_lbfgs_optimizer_gerd_f.F, cp_log_handling.F, cp_para_env.F,
	  cp_para_types.F, global_types.F, pao_env_methods.F,
	  pao_glob_angles_methods.F, pao_obj_function.F,
	  pao_proj_methods.F, pao_qs_env_methods.F, pao_read_section.F,
	  qs_arpack.F, qs_blacs.F, qs_diis.F, qs_mo_types.F, qs_ot.F,
	  qs_overlap.F, qs_p_types.F, qs_rho_types.F, qs_scf.F,
	  sparse_matrix_types.F: changes to blacs, matrix structure,
	  reference counting, removed globenv, normalized blacs env.
	  Renaming and splitting of blacs routines not yet done.
	  Tested single and parallel versions.

2002-08-21 14:58  tchassai

	* [r693] dft_types.F, qs_main.F: Added hooks for tddfpt

2002-08-21 14:44  tchassai

	* [r692] OBJECTDEFS: Added qs_tddfpt_module.o

2002-08-21 14:41  tchassai

	* [r691] qs_tddfpt_module.F: Just started work

2002-08-21 14:35  tchassai

	* [r690] qs_p_build_kernel.F, qs_p_types.F: Changes for tddfpt

2002-08-14 11:17  fawzi

	* [r688] qs_rho_types.F: renamed set_rho_ao

2002-08-14 10:54  fawzi

	* [r687] OBJECTDEFS, coefficient_types.F, qs_collocate_density.F,
	  qs_rho_types.F: Added qs_rho_types.F, structure to hold the
	  different representations of the density.

2002-08-14 09:40  fawzi

	* [r686] cp_b_matrix_structure.F, cp_block_matrix.F, cp_para_env.F,
	  pao_obj_function.F, pao_proj_methods.F, qs_p_types.F, qs_scf.F:
	  underlying real_matrix (sparse matrix or sm) of cp_block_matrix
	  renamed from matrix to sm.

2002-08-12 15:14  jgh

	* [r685] mathconstants.F, qs_energy_types.F: small changes

2002-08-12 14:01  fawzi

	* [r684] OBJECTDEFS, cp_b_matrix_structure.F, cp_block_matrix.F,
	  cp_matrix_utils.F, cp_mpi_env.F, cp_para_env.F, cp_para_types.F,
	  global_types.F, pao_env_methods.F, pao_glob_angles_methods.F,
	  pao_l_angles_methods.F, pao_obj_function.F, pao_proj_methods.F,
	  pao_qs_env_methods.F, parallel.F, qs_blacs.F,
	  qs_environment_types.F, qs_p_types.F, qs_scf.F,
	  sparse_matrix_types.F: introduced the cp_para_env type to store
	  the parallel informations (replaces cp_mpi_env).

2002-08-11 16:48  jgh

	* [r683] qs_scf.F, xc.F, xc_functionals.F: Minor changes

2002-08-09 17:43  fawzi

	* [r682] qs_p_types.F: many changes, now most of the code is there,
	  and the structure should be more stable.

2002-08-09 17:42  fawzi

	* [r681] qs_blacs.F: added blacs_triangular_multiply (still
	  unimplemented).

2002-08-09 17:41  fawzi

	* [r680] cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_e_rosen.F, cp_lbfgs_optimizer_gerd_f.F:
	  splitted lines with CPSourceFileRef, so that it remains alone on
	  one line.

2002-08-09 14:02  fawzi

	* [r679] qs_blacs.F: corrected bug in sparse_times_blacs, optimized
	  blacs_scale_and_d for scale==0.0.

2002-08-04 09:10  fawzi

	* [r678] cp_b_matrix_structure.F, cp_block_matrix.F,
	  cp_lbfgs_optimizer_e_rosen.F, cp_lbfgs_optimizer_gerd_f.F,
	  pao_env_methods.F, pao_glob_angles_methods.F,
	  pao_l_angles_methods.F, pao_obj_function.F, pao_proj_methods.F,
	  pao_qs_env_methods.F: better mpi_env concept in cp_block_matrix
	  and cp_b_matrix_structure-

2002-08-04 09:02  fawzi

	* [r677] qs_blacs.F: added blacs_scale_and_d (rescaling and digonal
	  update).

2002-08-04 09:00  fawzi

	* [r676] qs_environment_types.F: added s_struct and
	  update_s_struct.

2002-08-04 08:59  fawzi

	* [r675] qs_p_types.F: removed rhs, added setup routine
	  p_env_psi0_changed.

2002-08-04 08:56  fawzi

	* [r674] qs_scf.F: parentized format (for Absoft-macOSX)

2002-07-31 10:08  fawzi

	* [r673] qs_p_types.F: added preo and post ortho.

2002-07-31 10:07  fawzi

	* [r672] pao_qs_env_methods.F: cp_sp_dealloc => cp_sp_release
	  commented out untested paralleization.

2002-07-31 10:04  fawzi

	* [r671] pao_glob_angles_methods.F, pao_obj_function.F:
	  cp_sp_dealloc => cp_sp_release

2002-07-31 10:03  fawzi

	* [r670] cp_block_matrix.F: made cp_sp_dealloc private (you should
	  use cp_sp_release)

2002-07-31 08:23  fawzi

	* [r669] cp_mpi_env.F: first add of a lightweight mpi enironment.

2002-07-30 19:13  fawzi

	* [r667] cp_sp_iterators.F: cp_sparse_matrix => cp_block_matrix

2002-07-30 19:10  fawzi

	* [r666] cp_block_matrix.F, cp_sparse_matrix.F: renamed
	  cp_sparse_matrix to cp_block_matrix, introduction of mpi_env,
	  various changes.

2002-07-30 19:08  fawzi

	* [r665] cp_matrix_utils.F: introduction of cp_mpi_env, consequent
	  usage of sm for sparse (real_) matrix methods.

2002-07-30 19:05  fawzi

	* [r664] cp_linked_list__nametype1_.instantiation,
	  cp_linked_list__nametype1_.template, cp_linked_list_int.F,
	  cp_linked_list_int_ptr.F: added to/from array, add ordered and
	  contains methods.

2002-07-30 19:02  fawzi

	* [r663] cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_e_rosen.F, cp_lbfgs_optimizer_gerd_f.F: added
	  silent automatic restart if task begins with restart.

2002-07-30 18:58  fawzi

	* [r662] cp_lbfgs.F: removed f>f_old from covergence criteria.

2002-07-30 18:56  fawzi

	* [r661] cp_b_matrix_structure.F: added one small check.

2002-07-30 18:55  fawzi

	* [r660] OBJECTDEFS: added cp_mpi_env, qs_p_env, qs_p_build_kernel

2002-07-30 18:52  fawzi

	* [r659] pao_l_angles_methods.F: introduction of mpi_env,
	  cp_sparse_matrix => cp_block_matrix
	  guarantee_owned_NUi for parallelization.

2002-07-30 18:50  fawzi

	* [r658] pao_env_methods.F, pao_glob_angles_methods.F,
	  pao_obj_function.F, pao_proj_methods.F: introduction of mpi_env
	  cp_sparse_matrix => cp_block_matrix.

2002-07-30 18:44  fawzi

	* [r657] pao_qs_env_methods.F: glob_env => mpi_env (in some places)
	  cp_sparse_matrix => cp_block_matrix
	  stupid parallelization of atomic_ortho.

2002-07-30 18:41  fawzi

	* [r656] pao_types.F: cp_sparse_matrix => cp_block_matrix.

2002-07-30 18:40  fawzi

	* [r655] pao_types_tests.F: cp_sparse_matrix => cp_block_matrix

2002-07-30 18:39  fawzi

	* [r654] dft_types.F: cosmetic change to a comment.

2002-07-30 18:37  fawzi

	* [r653] qs_blacs.F: added methods to allocate/deallocate vectors
	  of blacs matrixes.
	  extended sparse_times_blacs: nonsquare non symm sparse,
	  alpha,beta scaling, use of mpi_env.
	  methods to get and set a submatrix of a blacs matrix (inspired by
	  blacs_replicated_copy).

2002-07-30 18:32  fawzi

	* [r652] qs_p_build_kernel.F: skeleton of the code to build the
	  second order perturbation matrix.

2002-07-30 18:31  fawzi

	* [r651] qs_p_types.F: skeleton the code for the superenvironment
	  of qs_env to do perturbation.

2002-07-30 18:29  fawzi

	* [r650] qs_scf.F: glob_env => mpi_env changes, pao now updates
	  p_new

2002-07-30 18:26  fawzi

	* [r649] sparse_matrix_types.F: sparse_times_replicated now uses
	  mpi_env in place of glob_env, added optional block_owner.

2002-07-23 07:02  vondele

	* [r648] qs_blacs.F, sparse_matrix_types.F: added lots of (1,1)

2002-07-22 08:43  vondele

	* [r646] lib/grid_fast.F: grid core routines added

2002-07-22 08:42  vondele

	* [r645] qs_collocate_density.F, qs_integrate_potential.F: made the
	  core routines F77 style and put them in lib/
	  notice the F77 style of passing the pointers (i.e. grid(1,1,1)
	  instead of just grid)

2002-07-19 13:58  krack

	* [r644] qs_mo_types.F: Strange write statement removed

2002-07-19 13:56  krack

	* [r643] orbital_transformation_matrices.F: Missing initialization
	  added

2002-07-19 11:52  krack

	* [r642] pol_fo_kernel_pw.F: Missing TARGET attribute added

2002-07-19 09:08  jgh

	* [r641] fft_tools.F: Bug fix for 3d FFT parallel: case with
	  processors without work

2002-07-19 08:16  krack

	* [r640] qs_collocate_density.F, qs_integrate_potential.F: PGI hack
	  also used for AIX (xlf 8.1)

2002-07-19 07:59  krack

	* [r639] qs_core_hamiltonian.F: bug fix forces

2002-07-18 14:26  krack

	* [r638] atomic_kind_types.F, basis_set_types.F,
	  external_potential_types.F, memory_utilities.F,
	  orbital_pointers.F, orbital_transformation_matrices.F,
	  particle_types.F, pol_overlap.F, pol_overlap_ao.F,
	  pol_overlap_pw.F, qs_forces.F, qs_scf.F: reallocate changed from
	  FUNCTION to SUBROUTINE, reallocate usage reduced

2002-07-18 11:43  vondele

	* [r637] qs_blacs.F, qs_forces.F, qs_mo_types.F, qs_scf.F:
	  generalised w_matrix, forces with OT

2002-07-17 15:44  vondele

	* [r636] qs_collocate_density.F: fixed pbc/unroll bug

2002-07-17 13:25  krack

	* [r635] qs_scf.F: level_shift /= 0 implies cholesky_off

2002-07-17 11:11  krack

	* [r634] qs_blacs.F, qs_forces.F, qs_mo_types.F, qs_scf.F,
	  sparse_matrix_types.F: mo_set -> sparse p,w matrix works with
	  smear and forces

2002-07-17 09:36  vondele

	* [r633] qs_blacs.F, qs_ot.F: removed tabs and double declarations

2002-07-17 08:33  vondele

	* [r632] qs_ot.F: reduced memory usage for OT

2002-07-17 08:32  vondele

	* [r631] qs_scf.F: added sparse matrix DM for p_old + OT stuff

2002-07-16 14:07  krack

	* [r629] atomic_kind_types.F, qs_core_energies.F,
	  qs_core_hamiltonian.F, qs_force_types.F, qs_forces.F, qs_init.F,
	  qs_scf.F, sparse_matrix_types.F: force calc. parallelized

2002-07-16 07:13  vondele

	* [r628] qs_scf.F: bug fix : NULLIFY pointer

2002-07-15 14:50  vondele

	* [r627] environment.F, global_types.F, qs_core_hamiltonian.F,
	  qs_scf.F, sparse_matrix_types.F: added magnitude analysis of s
	  and p

2002-07-15 14:49  vondele

	* [r626] qs_ot.F: new definition of delta

2002-07-15 13:57  vondele

	* [r625] qs_integrate_potential.F: identical numbers for nrebuild
	  in parallel

2002-07-15 06:43  vondele

	* [r624] qs_scf.F: OT modifications

2002-07-12 15:10  jgh

	* [r623] realspace_grid_types.F: Bug fix for mpi groups: the PW
	  grid group was used instead of the real space
	  group (of the plane waves) = rs%group

2002-07-12 07:44  vondele

	* [r622] qs_core_hamiltonian.F: bug fix (?) in work allocation

2002-07-09 15:56  vondele

	* [r621] qs_mo_types.F, qs_scf.F: MODIFIED QS RESTART. Single file,
	  independent of # cpus
	  preliminary : should be able to use a different basis set, and
	  still give,
	  from time to time, a resonable restart (i.e. DZV -> DZVP restart)

2002-07-07 12:13  vondele

	* [r620] qs_blacs.F, sparse_matrix_types.F: minor changes

2002-07-06 10:52  vondele

	* [r619] qs_blacs.F, qs_mo_types.F, qs_scf.F,
	  sparse_matrix_types.F: added sparse density matrix construction
	  from blacs mo

2002-07-06 08:02  vondele

	* [r618] qs_blacs.F, qs_main.F, qs_scf.F, sparse_matrix_types.F:
	  added sparse matrix times blacs matrix

2002-07-05 15:22  fawzi

	* [r617] sparse_matrix_types.F: added remove_block_node

2002-07-05 15:17  fawzi

	* [r616] sparse_matrix_types.F: added test for next on
	  non-associated block

2002-07-05 14:37  tchassai

	* [r614] sparse_matrix_types.F: Changed add_real_matrix_block to
	  add the new matrix block ordered wrt the block column. The matrix
	  blocks in will now be ordered with ascending column numbers.

2002-07-05 14:31  fawzi

	* [r613] cp_lbfgs.F: added abs() to delta f stopping test (i.e.
	  does not stop if f_old< f).

2002-07-02 11:08  gtb

	* [r612] pol_fo_kernel_pw.F: first version: full calculation of the
	  first-order kernel K1
	  (it replaces pol_thk_pw)

2002-07-02 11:06  gtb

	* [r611] pol_force_numer_pw.F: added routines to calculate numer
	  forces due to the new thk term

2002-07-02 11:05  gtb

	* [r610] pol_force_pw.F: CALL force_thk is replaced by CALL
	  force_fo_kernel;
	  rho0 is allocated/deallocated in this module

2002-07-02 11:03  gtb

	* [r609] pol_debug_pw.F: replaced calls to part_thk_numer WITH
	  part_fo_kernek_numer,
	  the same is done for coefs.

2002-07-02 11:01  gtb

	* [r608] pol_electrostatics_pw.F: rho0 is now passed in i/o

2002-07-02 10:59  gtb

	* [r607] OBJECTDEFS: added object pol_fo_kernel_pw.o

2002-07-01 09:47  vondele

	* [r606] qs_ot.F, qs_scf.F: added ot more cleanly

2002-07-01 09:10  vondele

	* [r605] cp2k.F: Example commit

2002-06-27 12:37  fawzi

	* [r604] pao_obj_function.F, pao_proj_methods.F: fixed some bugs
	  with more than one atom, sucessfully tested on H2O.

2002-06-27 12:35  fawzi

	* [r603] qs_scf.F: logging also atomic ortho.

2002-06-27 07:14  fawzi

	* [r602] pao_obj_function.F, pao_proj_methods.F,
	  pao_qs_env_methods.F: updated synopsis.

2002-06-26 17:03  fawzi

	* [r600] pao_env_methods.F, pao_glob_angles_methods.F,
	  pao_l_angles_methods.F, pao_obj_function.F, pao_proj_methods.F,
	  pao_qs_env_methods.F: many changes and bug fixes - now single
	  atom (Ar) works, H2O still has problems.

2002-06-26 17:00  fawzi

	* [r599] qs_scf.F: pao: outputs pao angles, transf_p_to_f in place
	  of transf_to_f (because of atomic ortho).

2002-06-25 07:51  fawzi

	* [r598] dft_types.F, qs_scf.F: moved charge to dft_control,
	  renamed s_changed to s_struct_changed.

2002-06-24 16:34  fawzi

	* [r597] pao_env_methods.F, pao_glob_angles_methods.F,
	  pao_l_angles_methods.F, pao_obj_function.F, pao_qs_env_methods.F:
	  removed natoms from qs_env.
	  atomic ortho implementation completed, not tested.

2002-06-24 16:28  fawzi

	* [r596] sparse_matrix_types.F: made sum of matrices
	  add_real_matrixes faster if alpha and beta are 1.0

2002-06-24 16:26  fawzi

	* [r595] qs_forces.F, qs_scf.F: adapted to new build KS matrix.

2002-06-24 15:11  fawzi

	* [r594] qs_environment_types.F: removed natoms and n_electrons (as
	  requested by krack)

2002-06-24 15:09  fawzi

	* [r593] dft_types.F: added charge to dft_types.

2002-06-24 13:25  tchassai

	* [r592] atom_parameters_type.F: atom_parameters_type.F is no
	  longer needed due to rewrite of atom_module.F

2002-06-24 13:24  tchassai

	* [r591] OBJECTDEFS: removed atom_parameters_type.F from the list

2002-06-24 13:22  tchassai

	* [r590] atom_type.F: atom_type.F is no longer needed due to
	  rewrite of atom_module.F

2002-06-24 13:22  tchassai

	* [r589] atom_calculations.F: atom_calculations.F is no longer
	  needed due to rewrite of atom_module.F

2002-06-24 13:20  tchassai

	* [r588] OBJECTDEFS, atom_calculations.F, atom_module.F,
	  atom_types.F: atom_types.F replaces atom_type.F

2002-06-24 13:19  tchassai

	* [r587] atom_util.F: atom_util.F replaces atom_calculations.F

2002-06-21 13:30  tchassai

	* [r586] radial_util.F: added radial_integrate

2002-06-20 18:11  fawzi

	* [r585] pao_env_methods.F, pao_glob_angles_methods.F,
	  pao_l_angles_methods.F, pao_obj_function.F, pao_proj_methods.F,
	  pao_qs_env_methods.F, pao_types.F: Introduction of atomic
	  orthogonalization almost complete.

2002-06-20 18:10  fawzi

	* [r584] cp_b_matrix_structure.F, cp_sparse_matrix.F: cp_release
	  now works even with disassociated pointers (does nothing).

2002-06-20 15:13  vondele

	* [r583] qs_scf.F: added cg to ot

2002-06-20 08:11  fawzi

	* [r576] cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_e_rosen.F, cp_lbfgs_optimizer_gerd_f.F,
	  cp_sll__name_el_type__tests.template, cp_sll_int_ptr_tests.F,
	  cp_sll_int_tests.F, pao_unitary_t.F: splitted //CPSourceFileRef
	  on two lines (some c preprocessors don't make substitutions in
	  C++ style comments)

2002-06-20 08:09  fawzi

	* [r575] pao_env_methods.F, pao_glob_angles_methods.F,
	  pao_obj_function.F, pao_proj_methods.F, pao_qs_env_methods.F,
	  pao_types.F: more matrix structures.
	  began introduction of atomic orthogonalization.
	  splitted //CPSourceRef in two lines.

2002-06-20 06:17  vondele

	* [r574] qs_ot.F: removed multiple declarations

2002-06-19 08:34  fawzi

	* [r573] pao_obj_function.F: fixed more bugs ( QS P is twice pao P)

2002-06-19 08:32  fawzi

	* [r572] pao_proj_methods.F: fixed bug in sm_transfer_to_f

2002-06-19 08:30  fawzi

	* [r571] pao_env_methods.F, pao_qs_env_methods.F: full matrix
	  m_struct now not symmetric

2002-06-19 08:27  fawzi

	* [r570] qs_blacs.F: cosmetic changes in add_blacs_to_block_diag_sm

2002-06-19 08:24  fawzi

	* [r569] qs_scf.F: fixed smaller bugs in pao

2002-06-19 08:22  fawzi

	* [r568] cp_log_handling.F: flushes every log.
	  slightly higher precision in real (double) to string
	  transformation.

2002-06-19 08:20  fawzi

	* [r567] cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_e_rosen.F, cp_lbfgs_optimizer_gerd_f.F: step
	  really stops after each iteration.
	  tries autorestart after errors

2002-06-19 08:07  fawzi

	* [r566] cp_array__nametype1__utils.instantiation,
	  cp_array_r_utils.F: higher default output precision for reals

2002-06-18 08:39  vondele

	* [r564] qs_blacs.F, qs_ot.F, qs_scf.F: putting ot in scf

2002-06-18 02:27  cjmundy

	* [r563] control_module.F, dgs.F, energy_output.F, fit_module.F,
	  pme.F, pol_electrostatics_ao.F, pol_electrostatics_pw.F,
	  pol_force_ao.F, pol_force_pw.F, pol_grids.F, pws.F,
	  tbmd_module.F: EWALD/PME option with POL

2002-06-14 17:05  fawzi

	* [r562] cp_b_matrix_structure.F, cp_log_handling.F,
	  cp_sparse_matrix.F, pao_obj_function.F, pao_proj_methods.F: some
	  cosmetic and bugfixes, removed context from blacs calls.

2002-06-14 17:01  fawzi

	* [r561] qs_scf.F: added more debugging info.

2002-06-14 17:00  fawzi

	* [r560] qs_core_hamiltonian.F: nullified cexp_ppl(i)%c (for pgi
	  compiler)

2002-06-14 12:46  vondele

	* [r559] qs_blacs.F: cosmetics

2002-06-14 10:06  vondele

	* [r558] OBJECTDEFS, qs_ot.F: added qs_ot.F, initial orbital
	  transformation package

2002-06-14 10:05  vondele

	* [r557] qs_blacs.F: minor modifications for context

2002-06-13 18:43  krack

	* [r555] qs_blacs.F: icol_global declared

2002-06-13 18:38  krack

	* [r554] parallel_include.F: IMPLICIT NONE moved

2002-06-13 18:18  krack

	* [r553] qs_blacs.F, qs_core_hamiltonian.F, qs_main.F: args of
	  build_core_hamiltonian changed

2002-06-13 17:27  krack

	* [r552] OBJECTDEFS, environment.F, global_types.F, machine.F,
	  machine_absoft.F, machine_aix.F, machine_dec.F, machine_g95.F,
	  machine_intel.F, machine_irix.F, machine_pgi.F, machine_sun.F,
	  machine_t3e.F, pao_obj_function.F, parallel_include.F,
	  qs_arpack.F, qs_blacs.F, qs_core_energies.F, qs_diis.F,
	  qs_energy_types.F, qs_environment_types.F, qs_force_types.F,
	  qs_forces.F, qs_init.F, qs_main.F, qs_mo_types.F,
	  qs_neighbor_lists.F, qs_overlap.F, qs_scf.F: a) context included
	  in globenv
	  b) force driver
	  c) m_flush added (new machine routine)
	  d) parallel_include changed to free format
	  e) timestamp for exe-file
	  f) makefile update due to d) and e)

2002-06-13 14:06  vondele

	* [r551] qs_blacs.F: :wq!xxxdds/xxx/yy/g

2002-06-12 17:43  fawzi

	* [r550] qs_overlap.F: added "none" to the symmetries of a matrix
	  (in write_sparse_matrix)

2002-06-12 17:42  fawzi

	* [r549] pao_unitary_t.F: did some serious testing, fixed bugs in
	  pao_l_angles_methods, now seems bug free.

2002-06-12 17:38  fawzi

	* [r548] pao_proj_methods.F, pao_qs_env_methods.F: reactivated
	  get_qs_env (now s is an array of matrices).

2002-06-12 17:35  fawzi

	* [r547] pao_obj_function.F: reactivated get_qs_env (now s is an
	  array of matrices).
	  better debug output using cp_sm_output.

2002-06-12 17:33  fawzi

	* [r546] pao_l_angles_methods.F: corrected indexing of the angles

2002-06-12 17:32  fawzi

	* [r545] pao_glob_angles_methods.F: initialization of angles to 0.0
	  at the beginning

2002-06-12 17:31  fawzi

	* [r544] pao_env_methods.F: removed p from initialization (not yet
	  initialized in qs_env)

2002-06-12 17:30  fawzi

	* [r543] cp_sparse_matrix.F: downcased the matrix symmetry string.

2002-06-12 17:28  fawzi

	* [r542] cp_matrix_utils.F: added function to output a sparse
	  matrix to a file.

2002-06-12 17:27  fawzi

	* [r541] cp_b_matrix_structure.F: corrected sparsity allocation
	  bug.

2002-06-12 09:27  vondele

	* [r540] qs_blacs.F: small bug fix

2002-06-12 08:15  krack

	* [r539] cube_utils.F, gaussian_gridlevels.F: allocate/deallocate
	  status check

2002-06-11 18:01  gtb

	* [r538] pol_overlap_ao.F: allows the calculation of distinct
	  e_ovl_ii and e_ovl_ij terms

2002-06-11 17:56  gtb

	* [r537] pol_force_ao.F: calculated distinct e_ovlp_ii and
	  e_ovlp_ij terms

2002-06-11 17:55  gtb

	* [r536] energy_output.F: e_ovlp_ii and e_ovlp_ij terms calculated

2002-06-11 17:54  gtb

	* [r535] energy_input.F: e_ovl_ii and e_ovlp_ij terms calculated

2002-06-11 17:53  gtb

	* [r534] energy_optimize.F: e_ovlp_ii and e_ovlp_ij are calculated

2002-06-11 17:52  gtb

	* [r533] md.F: added e_pol, e_overlap_ii, e_overlap_ij in
	  thermodynamic_type

2002-06-11 17:51  gtb

	* [r532] pol_force_pw.F: calculated distinct e_ovlp_ii and e_ovl_ji
	  contributions

2002-06-11 17:50  gtb

	* [r531] pol_overlap_pw.F: calculated distinct e_ovlp_ii and
	  e_ovlp_ij terms

2002-06-11 14:19  vondele

	* [r530] qs_core_hamiltonian.F: SUN problem with pointers : fix it
	  with intermediate pointer

2002-06-11 14:01  krack

	* [r529] qs_core_hamiltonian.F, qs_init.F, qs_overlap.F: Bug fix:
	  Missing pointer initialisation

2002-06-11 10:19  krack

	* [r528] pol_electrostatics_pw.F: TARGET attribute added for pw

2002-06-10 18:06  gtb

	* [r526] fit_pair_potential.F: initial version

2002-06-10 18:05  gtb

	* [r525] OBJECTDEFS: added module fit_pair_potential for fit code

2002-06-10 18:01  gtb

	* [r524] amoeba.F: new fit code

2002-06-10 18:00  gtb

	* [r523] control_module.F: deleted calls to old fit_module

2002-06-10 17:57  gtb

	* [r522] cp2k.F: fit_module is now distinct from control_module

2002-06-10 17:55  gtb

	* [r521] energy_input.F: modified mininfo type

2002-06-10 17:54  gtb

	* [r520] energy_optimize.F: added routines needed for forces fit.

2002-06-10 17:53  gtb

	* [r519] energy_output.F: some modification to print statments

2002-06-10 17:52  gtb

	* [r518] fit_force_control.F: new fit code: works also for pol_pw

2002-06-10 17:50  gtb

	* [r517] fit_input.F, function_amoeba.F: new fit code

2002-06-10 17:49  gtb

	* [r516] fit_module.F: main module for the new fit code.

2002-06-10 17:46  gtb

	* [r515] md.F: modified thermodinamic_type

2002-06-10 17:41  gtb

	* [r514] pol_electrostatics_ao.F: modified to calculate distinct
	  electrostatics contributions

2002-06-10 17:41  gtb

	* [r513] pol_electrostatics_pw.F: added get_pol_charge to calculate
	  polarization charge

2002-06-10 17:39  gtb

	* [r512] pol_force_ao.F: modified to calculate distinct rho0rho0
	  and pol electrostatic energies

2002-06-10 17:37  gtb

	* [r511] pol_force_pw.F: modified to calculate rho0-rho0 and pol
	  electorstatic contributions

2002-06-10 17:30  gtb

	* [r510] tbmd_module.F: adapted for new fit code

2002-06-10 15:45  krack

	* [r509] OBJECTDEFS, ai_kinetic.F, ai_overlap_new.F,
	  ai_overlap_ppl.F, atomic_kind_types.F, basis_set_types.F,
	  dft_types.F, environment.F, global_types.F, l_utils.F,
	  orbital_pointers.F, pao_obj_function.F, pao_proj_methods.F,
	  pao_qs_env_methods.F, qs_core_energies.F, qs_core_hamiltonian.F,
	  qs_diis.F, qs_environment_types.F, qs_force_types.F, qs_init.F,
	  qs_integrate_potential.F, qs_main.F, qs_mo_types.F, qs_overlap.F,
	  qs_scf.F, sparse_matrix_types.F: Forces for GPW

2002-06-10 14:56  jgh

	* [r508] OBJECTDEFS, control_module.F, cs1_functional.F,
	  dft_input.F, dft_structure_control.F, dft_types.F,
	  exchange_gga_functional.F, functionals_tests.F,
	  functionals_utilities.F, ke_gga_functional.F, lib/Makefile,
	  library_tests.F, lyp_functional.F, pade_functional.F,
	  perdew86_functional.F, perdew_wang_functional.F,
	  perdew_zunger_functional.F, potentials.F, pw_xc.F, tbmd_module.F,
	  tfw_functional.F, thomas_fermi_functional.F, vwn_functional.F,
	  wave_module.F, xalpha_functional.F, xc.F, xc_cs1.F,
	  xc_exchange_gga.F, xc_functionals.F, xc_functionals_tests.F,
	  xc_functionals_utilities.F, xc_ke_gga.F, xc_lyp.F, xc_pade.F,
	  xc_perdew86.F, xc_perdew_wang.F, xc_perdew_zunger.F, xc_tfw.F,
	  xc_thomas_fermi.F, xc_vwn.F, xc_xalpha.F: Rename of XC
	  functionals
	  redo of input for XC functionals
	  QS calculation is hardwired to PADE for the moment

2002-06-10 14:45  jgh

	* [r507] header.F, qs_blacs.F, qs_init.F, qs_scf.F,
	  simulation_cell.F, timings.F: Cosmetic changes, removed tabs,
	  output formats and copyright

2002-06-10 12:46  fawzi

	* [r506] pao_l_angles_methods.F, pao_unitary_t.F: more debugging,
	  removed private from iter.

2002-06-10 10:13  fawzi

	* [r505] pao_env_methods.F, pao_obj_function.F, pao_unitary_t.F:
	  added much debug output.

2002-06-10 10:13  fawzi

	* [r504] cp_matrix_utils.F: corrected bug (size vs block size)

2002-06-10 10:12  fawzi

	* [r503] cp_array__nametype1__utils.instantiation,
	  cp_array__nametype1__utils.template, cp_array_i_utils.F,
	  cp_array_logical_utils.F, cp_array_r_utils.F: output to separate
	  file, better 2d r output

2002-06-06 14:11  fawzi

	* [r494] OBJECTDEFS, qs_build_KS_matrix.F: renamed
	  qs_build_KS_matrix to qs_build_ks_matrix to avoid uneeded
	  compilation.

2002-06-06 08:46  fawzi

	* [r491] qs_build_KS_matrix.F, qs_scf.F: moved the routines to
	  build the KS matrix from qs_scf to qs_build_KS_matrix.
	  compiled and tested.
	  still ugly.

2002-06-06 08:45  fawzi

	* [r490] qs_environment_types.F: added p_old and n_electrons

2002-06-06 08:43  fawzi

	* [r489] qs_integrate_potential.F: removed double declaration,
	  added intent(in)

2002-06-06 08:40  fawzi

	* [r488] cp_error_handling.F: added cp_unimplemented_error

2002-06-06 08:38  fawzi

	* [r487] OBJECTDEFS: added qs_build_KS_matrix module.

2002-06-05 08:06  fawzi

	* [r486] pao_glob_angles_methods.F: used specific function for
	  cp_guarantee_size

2002-06-04 15:04  vondele

	* [r485] qs_integrate_potential.F: added integrate_v_core_rspace

2002-06-04 15:04  vondele

	* [r484] qs_scf.F: added call to integrate_v_core_rspace

2002-06-03 16:18  cjmundy

	* [r483] integrator.F: more cleaning

2002-06-03 14:32  vondele

	* [r482] qs_integrate_potential.F: corrected copy & paste bugs

2002-06-03 09:55  vondele

	* [r481] qs_scf.F: removed test_it

2002-06-02 18:18  cjmundy

	* [r480] nhc.F: Global thermostat for POL bug fix

2002-06-02 17:32  cjmundy

	* [r479] integrator.F: Bug fix for DEC_OS.

2002-06-02 16:55  cjmundy

	* [r478] integrator.F: cleaned

2002-06-01 17:44  cjmundy

	* [r477] integrator.F, pol_coefs.F: bug fixes for PW integrator

2002-05-31 14:35  vondele

	* [r476] qs_blacs.F: added additional function
	  davidson diag

2002-05-30 11:20  gtb

	* [r475] realspace_grid_types.F: for COMPLEXDATA3D replaced pw%cr3d
	  with pw%cc3d (copy_rc, copy_cr)

2002-05-29 17:31  gtb

	* [r474] pol_overlap_pw.F: mapping bug fixed

2002-05-29 09:24  fawzi

	* [r466] cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_e_rosen.F, cp_lbfgs_optimizer_gerd_f.F: higher
	  max number of f eval per iteration

2002-05-28 16:22  jgh

	* [r465] tbmd.F, wave.F: remove files

2002-05-28 16:15  fawzi

	* [r464] cp_array__nametype1__utils.template, cp_array_i_utils.F,
	  cp_array_logical_utils.F, cp_array_r_utils.F,
	  cp_b_matrix_structure.F, cp_matrix_utils.F, cp_sparse_matrix.F,
	  pao_bas_projection_types.F, pao_env_methods.F,
	  pao_glob_angles_methods.F, pao_obj_function.F,
	  pao_proj_methods.F, pao_qs_env_methods.F, pao_read_section.F:
	  just fixed more bugs, compiles but does not work (yet).

2002-05-28 14:28  jgh

	* [r463] OBJECTDEFS, tbmd_module.F, wave_module.F: Change of file
	  names (module name = file name)

2002-05-27 12:47  vondele

	* [r462] qs_blacs.F, qs_scf.F: included arpack as diagonalisation
	  routine,
	  reordered/merged some calls in qs_scf

2002-05-27 11:12  vondele

	* [r461] qs_blacs.F: variables declared once : test_it: experiment

2002-05-26 16:47  vondele

	* [r460] pw_types.F: dcopy

2002-05-26 16:29  vondele

	* [r459] cp2k.F, pw_types.F, qs_blacs.F, qs_collocate_density.F,
	  qs_scf.F, realspace_grid_types.F: smaller modifications

2002-05-26 12:21  jgh

	* [r458] lib/fast.F: added copy_rc routine: copy real to complex

2002-05-26 02:10  cjmundy

	* [r457] pol_coefs.F: silly bug

2002-05-25 18:16  jgh

	* [r456] qs_collocate_density.F, qs_scf.F: Calculate core density
	  only once per SCF calculation

2002-05-25 18:15  jgh

	* [r455] qs_arpack.F: removed tab

2002-05-25 17:25  cjmundy

	* [r454] pol_coefs.F: clean-up the DEC bug-fix

2002-05-25 16:37  jgh

	* [r453] fft_tools.F, message_passing.F, realspace_grid_types.F:
	  Optimised rs_pw_transfer, replaced mp_sum

2002-05-25 04:13  cjmundy

	* [r452] pol_coefs.F: Fixed readin bug for DEC

2002-05-25 04:13  cjmundy

	* [r451] pol_force_pw.F: add thk contribution to particle force

2002-05-23 18:27  jgh

	* [r450] pw_grids.F, qs_collocate_density.F, qs_scf.F,
	  realspace_grid_types.F: Activate parallel FFT's in Quickstep

2002-05-23 16:03  fawzi

	* [r449] cp_lbfgs_optimizer_e_rosen.F, cp_lbfgs_optimizer_gerd_f.F,
	  cp_linked_list_int.F: updated domments (doc)

2002-05-23 15:21  fawzi

	* [r447] cp_b_matrix_structure.F,
	  cp_lbfgs_optimizer__nametype1_.template, cp_matrix_utils.F,
	  cp_sparse_matrix.F, pao_env_methods.F, pao_glob_angles_methods.F,
	  pao_l_angles_methods.F, pao_obj_function.F, pao_proj_methods.F,
	  pao_qs_env_methods.F, pao_types.F, pao_unitary_t.F: corrected
	  various bugs, now a pao run works (but gives wrong values)

2002-05-23 15:20  fawzi

	* [r446] qs_blacs.F: corrected single-cpu version of
	  add_blacs_to_block_diag_sm

2002-05-21 14:56  jgh

	* [r443] fft_tools.F, library_tests.F, pw_grids.F, pw_types.F,
	  qs_scf.F: Clean up of PW FFT interfaces, preparing the parallel
	  FFTs for Quickstep

2002-05-21 13:16  vondele

	* [r442] qs_collocate_density.F, qs_integrate_potential.F,
	  realspace_grid_types.F: Distributed grids -> 1) real space grid
	  types introduced

2002-05-21 13:15  fawzi

	* [r441] cp_linked_list__nametype1_.template, cp_linked_list_int.F:
	  changed cp_insert interface (gave problems with intel compiler)

2002-05-21 13:14  fawzi

	* [r440] pao_types_tests.F: reduced line length of some comments.

2002-05-21 06:12  vondele

	* [r438] qs_blacs.F: nloc declared once

2002-05-20 18:10  gtb

	* [r437] pol_force_pw.F: added a write statement (npoints pw grid)

2002-05-18 15:37  vondele

	* [r436] OBJECTDEFS: qs_arpack.o added

2002-05-18 15:35  vondele

	* [r434] qs_arpack.F: Interface to (P)ARPACK : Lanczos
	  diagonalization (Paralllel)

2002-05-18 15:33  vondele

	* [r433] qs_blacs.F: Added new routines for distributed vector x
	  blacs matrix multiplication
	  Needed for the (p)arpack routines

2002-05-16 15:52  gtb

	* [r432] coefficient_lists.F: bug fix: ao%grid_id replaced by
	  ao%grid_type_id

2002-05-16 12:53  fawzi

	* [r429] cp_array_i_utils.F, cp_array_logical_utils.F,
	  cp_array_r_utils.F, cp_b_matrix_structure.F,
	  cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_e_rosen.F, cp_lbfgs_optimizer_gerd_f.F,
	  cp_linked_list_int.F, cp_matrix_utils.F, cp_sparse_matrix.F,
	  pao_env_methods.F, pao_glob_angles_methods.F, pao_obj_function.F,
	  pao_proj_methods.F, pao_qs_env_methods.F, pao_read_section.F,
	  pao_types.F: added pao to the scf, single processor compiled, not
	  tested.

2002-05-16 12:52  fawzi

	* [r428] qs_scf.F: added pao.

2002-05-13 17:19  gtb

	* [r418] pol_coefs.F: added call to new routine
	  get_proj_scale_factors

2002-05-13 17:17  gtb

	* [r417] pol_debug_pw.F: simpar passed to pol_force_pw

2002-05-13 17:17  gtb

	* [r416] pol_force_pw.F: added some logic for initialization of
	  pw's

2002-05-13 17:15  gtb

	* [r415] pol_overlap_pw.F: bug fix + projector's scale factor

2002-05-13 17:09  gtb

	* [r414] pol_projectors_pw.F: projector's scale factors have been
	  introduced

2002-05-13 17:08  gtb

	* [r413] pol_thk_pw.F: projectors' scale factors are introduced

2002-05-13 17:07  gtb

	* [r412] force_control.F: passed simpar to pol_force_pw

2002-05-13 17:06  gtb

	* [r411] md.F: added option pol_init_type for pw's initialization

2002-05-13 17:05  gtb

	* [r410] ao_types.F: added in ao_type a new pointer (norm) for
	  scale factors

2002-05-13 17:03  gtb

	* [r409] control_module.F: simpar is passed to debug_control_pw

2002-05-13 17:01  gtb

	* [r408] pol_projectors_scale.F: initial version

2002-05-13 16:59  gtb

	* [r407] OBJECTDEFS: added module pol_projectors_scale

2002-05-08 18:10  fawzi

	* [r389] cp_array__nametype1__utils.instantiation,
	  cp_array__nametype1__utils.template, cp_array_i_utils.F,
	  cp_array_logical_utils.F, cp_array_r_utils.F,
	  cp_error_handling.F, cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_e_rosen.F, cp_lbfgs_optimizer_gerd_f.F,
	  cp_lbfgs_optimizer_tests.F, cp_linked_list_int.F,
	  cp_log_handling.F, cp_output_handling.F, cp_prep_globals.h,
	  pao_bas_projection_types.F, pao_env_methods.F,
	  pao_glob_angles_methods.F, pao_l_angles_methods.F,
	  pao_obj_function.F, pao_plain_rot_tests.F, pao_proj_methods.F,
	  pao_qs_env_methods.F, pao_read_section.F, pao_types.F,
	  pao_types_tests.F, pao_unitary_t.F, pao_utils.F: changes to
	  compile with the intel compiler.

2002-05-08 18:09  fawzi

	* [r388] qs_blacs.F: changes to compile with intel compiler.

2002-05-08 18:08  fawzi

	* [r387] atomic_kind_types.F: changes to compile with intel.

2002-05-08 18:06  fawzi

	* [r386] fit_module.F: changed intent(in) to intent(inout) to
	  conform to the interface of amoeba_evaluate.

2002-05-08 11:51  vondele

	* [r384] qs_blacs.F: coded away dygvx since it's not in all lapack
	  distributions

2002-05-07 14:54  vondele

	* [r383] qs_blacs.F, qs_scf.F: Added Cholesky based diagonalisation

2002-05-07 08:36  vondele

	* [r382] cp_prep_globals.h: choose short expansions at comp

2002-05-07 07:46  fawzi

	* [r381] cp_linked_list__nametype1_.template, cp_linked_list_int.F,
	  cp_linked_list_int_ptr.F: changed from target to pointer arg
	  (target cannot be null).

2002-05-07 07:44  fawzi

	* [r380] cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_e_rosen.F, cp_lbfgs_optimizer_gerd_f.F:
	  corrected bug (not checking present)

2002-05-07 07:41  fawzi

	* [r379] pao_bas_projection_types.F, pao_env_methods.F,
	  pao_glob_angles_methods.F, pao_l_angles_methods.F,
	  pao_obj_function.F, pao_proj_methods.F, pao_qs_env_methods.F,
	  pao_read_section.F, pao_types.F, pao_unitary_t.F: updated
	  synopsis.

2002-05-06 15:02  gtb

	* [r378] energy_optimize.F: 1/gsq preconditioning

2002-05-06 11:48  fawzi

	* [r377] OBJECTDEFS, pao_bas_projection_types.F, pao_projection.F:
	  renamed pao_projection to pao_bas_projection_types.

2002-05-06 11:34  fawzi

	* [r376] pao_read_section.F: Initialization of projection in
	  atomic_kind_info, now only checks it.
	  Initialization actually performed, and should work.

2002-05-06 11:29  fawzi

	* [r375] pao_projection.F: added initialization with linked lists
	  (instread of arrays)

2002-05-06 11:27  fawzi

	* [r374] pao_l_angles_methods.F: fixed use (changed to use,only:)

2002-05-06 11:25  fawzi

	* [r373] pao_unitary_t.F: changed forall to simple do.

2002-05-06 11:24  fawzi

	* [r372] cp_sll__name_el_type__tests.template,
	  cp_sll_int_ptr_tests.F, cp_sll_int_tests.F: removed superfluos
	  use statement from sll_tests.

2002-05-06 11:20  fawzi

	* [r371] qs_init.F: moved initialization of pao_env after the
	  initialization of qs_env

2002-05-06 11:18  fawzi

	* [r370] atomic_kind_types.F: Changed pointer to target in
	  get_atomic_kind.
	  added initialization of pao_bas_projection.

2002-05-06 11:15  fawzi

	* [r369] OBJECTDEFS: removed int_ptr linked list

2002-05-03 16:01  gtb

	* [r367] energy_optimize.F: removed a bug in diis

2002-05-02 17:35  gtb

	* [r365] energy_optimize.F, pol_force_pw.F, pol_overlap_pw.F,
	  pol_projectors_pw.F: fixed a memory leak

2002-05-02 16:15  fawzi

	* [r364] cp_sparse_matrix.F, pao_env_methods.F,
	  pao_glob_angles_methods.F, pao_l_angles_methods.F,
	  pao_obj_function.F, pao_qs_env_methods.F: I had checked in the
	  wrong version, this one actually compiles.

2002-05-02 14:51  vondele

	* [r363] message_passing.F, qs_scf.F: mp_allgather : calculate_xc
	  improved parallel performance
	  introduced mp_allgather / mp_range
	  this should replace mp_sum when appropriate

2002-05-02 08:16  tchassai

	* [r362] lib/mltfftsg_tools.F: Cosmetic changes

2002-05-02 07:40  fawzi

	* [r361] OBJECTDEFS: added cp_sparse_matrix and pao_qs_env_methods.

2002-05-02 07:38  fawzi

	* [r360] cp_b_matrix_structure.F, cp_sp_iterators.F,
	  cp_sparse_matrix.F, pao_matrix_methods.F: replaced pao_matrix
	  with cp_sparse matrix.
	  General implementation and algebra not yet done, compiled, not
	  tested.

2002-05-02 07:35  fawzi

	* [r359] qs_init.F: added pao environment initialization.

2002-05-02 07:34  fawzi

	* [r358] atomic_kind_types.F: added pao projection

2002-05-02 07:33  fawzi

	* [r357] pao_env_methods.F, pao_glob_angles_methods.F,
	  pao_l_angles_methods.F, pao_obj_function.F,
	  pao_plain_rot_tests.F, pao_proj_methods.F, pao_projection.F,
	  pao_qs_env_methods.F, pao_read_section.F, pao_types.F,
	  pao_types_tests.F, pao_unitary_t.F, pao_utils.F: adapted to the
	  new qs_* structures (compiled, not yet functional)

2002-04-30 18:28  gtb

	* [r355] pol_coefs.F: fixed an initialization bug

2002-04-30 17:24  gtb

	* [r349] energy_optimize.F: modified for pw

2002-04-30 17:20  gtb

	* [r348] pol_electrostatics_pw.F: we treat explicitly 1/v factor

2002-04-30 17:18  gtb

	* [r347] pol_force_pw.F: modified for debugging

2002-04-30 17:17  gtb

	* [r346] pol_overlap_pw.F, pol_projectors_pw.F, pol_thk_pw.F: ***
	  empty log message ***

2002-04-30 17:13  gtb

	* [r345] tbmd.F: adapted tochanges of energy_optimize

2002-04-30 17:08  gtb

	* [r344] control_module.F: adapted for pw optimization

2002-04-29 13:40  vondele

	* [r342] l_utils.F: bug fix : removed second allocation

2002-04-29 09:22  fawzi

	* [r341] qs_environment_types.F: added natoms declaration for get
	  method.

2002-04-29 07:17  tchassai

	* [r339] lib/mltfftsg_tools.F: The routines extracted in going from
	  revision 1.5 to 1.6 of mltfftsg.F.

2002-04-29 07:16  tchassai

	* [r338] lib/mltfftsg.F: Extracted the embedded routines to
	  mltfftsg_tools.F and worked some of the code over to allow for
	  OpenMP parallelization. Added OpenMP parallelization.

2002-04-29 07:13  tchassai

	* [r337] perdew_wang_functional.F: Added OpenMP directives.

2002-04-28 08:07  fawzi

	* [r336] qs_environment_types.F: added natoms to qs_env

2002-04-26 15:12  tchassai

	* [r335] perdew_zunger_functional.F: Added OpenMP directives and
	  cosmetic changes.

2002-04-25 12:52  fawzi

	* [r334] cp_matrix_utils.F: commented out the use,only (then with
	  pgi you should put the use, only evrywhere.)

2002-04-25 07:03  fawzi

	* [r333] cp_matrix_utils.F: remove the forgotten public::cp_set,
	  changed use cp_log and error handling to use,only:

2002-04-24 11:46  vondele

	* [r327] qs_blacs.F: sun update, sun bug fix in dsyevx workspace
	  for big systems

2002-04-24 11:45  vondele

	* [r326] machine.F, machine_sun.F: sun update

2002-04-24 09:40  vondele

	* [r322] qs_integrate_potential.F: completed derivatives of matrix
	  elements <a|V|b> with respect to Ra and Rb
	  dhab(.,.,1:6) contains the derivates corresponding to hab(.,.)
	  based upon explicit derivation of a and b, not on FFT
	  overhead +- 15%

2002-04-24 09:37  vondele

	* [r321] l_utils.F, qs_collocate_density.F: ipzyx added

2002-04-23 15:58  krack

	* [r320] pao_obj_function.F, qs_blacs.F, qs_diis.F,
	  qs_environment_types.F, qs_mo_types.F, qs_overlap.F, qs_scf.F: -
	  MO level shifting implemented
	  - Pointer to the MO set data structure added to the QS
	  environment
	  - The components of the TYPE mo_set_type are now PRIVATE

2002-04-23 07:59  fawzi

	* [r319] qs_blacs.F: added intent inout to compile on mac

2002-04-20 05:11  cjmundy

	* [r317] control_module.F: Zero pw_grid%bounds before call to
	  pw_grid_setup

2002-04-20 05:10  cjmundy

	* [r316] basis_set_types.F: Bug fix. maxlcgf now gone.

2002-04-19 15:37  gtb

	* [r315] pol_electrostatics_pw.F: forces on coefs debugged

2002-04-19 11:56  krack

	* [r314] qs_blacs.F: Deallocation of pcon moved.

2002-04-18 17:58  fawzi

	* [r312] OBJECTDEFS, cp_lbfgs_optimizer__nametype1_.instantiation,
	  cp_lbfgs_optimizer_gerd_f.F, cp_pao_env_methods.F,
	  cp_pao_glob_angles_methods.F, cp_pao_l_angles_methods.F,
	  cp_pao_matrix_methods.F, cp_pao_obj_function.F,
	  cp_pao_plain_rot.F, cp_pao_plain_rot_tests.F,
	  cp_pao_proj_methods.F, cp_pao_projection.F,
	  cp_pao_read_section.F, cp_pao_types.F, cp_pao_types_tests.F,
	  cp_pao_unitary_t.F, cp_pao_utils.F, dft_types.F,
	  pao_env_methods.F, pao_glob_angles_methods.F,
	  pao_l_angles_methods.F, pao_matrix_methods.F, pao_obj_function.F,
	  pao_plain_rot.F, pao_plain_rot_tests.F, pao_proj_methods.F,
	  pao_projection.F, pao_read_section.F, pao_types.F,
	  pao_types_tests.F, pao_unitary_t.F, pao_utils.F,
	  qs_environment_types.F, qs_init.F: renamed cp_pao_* to pao_*,
	  added reading of the pao section to qs_init.

2002-04-18 13:33  vondele

	* [r311] qs_integrate_potential.F: forces : initial modifications

2002-04-18 13:32  vondele

	* [r310] qs_scf.F: l_init : lmax-> lmax+1, needed for grid forces

2002-04-18 13:31  vondele

	* [r309] qs_interactions.F: exp_radius, added optional argument,
	  bissection search

2002-04-18 09:08  krack

	* [r306] cp_pao_obj_function.F, qs_blacs.F, qs_mo_types.F,
	  qs_scf.F: Smearing of MO occupation numbers.

2002-04-17 12:58  fawzi

	* [r301] OBJECTDEFS, cp_array__nametype1__utils.template,
	  cp_array_i_utils.F, cp_array_logical_utils.F, cp_array_r_utils.F,
	  cp_b_matrix_structure.F, cp_error_handling.F, cp_lbfgs.F,
	  cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_e_rosen.F, cp_lbfgs_optimizer_gerd_f.F,
	  cp_lbfgs_optimizer_tests.F,
	  cp_linked_list__nametype1_.instantiation,
	  cp_linked_list__nametype1_.template, cp_linked_list_int.F,
	  cp_linked_list_int_ptr.F, cp_log_handling.F, cp_matrix_utils.F,
	  cp_output_handling.F, cp_pao_env_methods.F,
	  cp_pao_glob_angles_methods.F, cp_pao_l_angles_methods.F,
	  cp_pao_matrix_methods.F, cp_pao_obj_function.F,
	  cp_pao_plain_rot.F, cp_pao_plain_rot_tests.F,
	  cp_pao_proj_methods.F, cp_pao_read_section.F, cp_pao_types.F,
	  cp_pao_types_tests.F, cp_pao_utils.F,
	  cp_sll__name_el_type__tests.instantiation,
	  cp_sll__name_el_type__tests.template, cp_sll_int_ptr_tests.F,
	  cp_sll_int_tests.F, qs_blacs.F, qs_error_handling.F: added linked
	  lists, added back cp_*, not yet integrated with new qs_*
	  structures.

2002-04-17 12:56  fawzi

	* [r300] atom_module.F: corrected use of cp_error and log handling,
	  removed now superfluos init_default_loggers and error.

2002-04-17 11:55  fawzi

	* [r299] sparse_matrix_types.F: made find_block_node public

2002-04-17 11:54  fawzi

	* [r298] orbital_transformation_matrices.F: removed the only:
	  operator(.over.) from use mathlib because it didn't compile with
	  abosoft on macintosh.

2002-04-17 07:33  krack

	* [r297] basis_set_types.F: init_orbital_pointers called with
	  maxlcgf+1 instead of maxlcgf (maxder=1).

2002-04-16 19:38  cjmundy

	* [r296] pol_initialize_coef_pw.F: ngrids not defined

2002-04-16 18:21  cjmundy

	* [r295] integrator.F: MPI bug fix

2002-04-16 09:50  krack

	* [r293] pol_initialize_coef_pw.F: Unterminated string in comment
	  line removed.

2002-04-16 08:54  krack

	* [r292] integrator.F: Dirty fix: line 1387 of parallel version
	  commented, since thermo%kin is not
	  defined.

2002-04-15 23:15  cjmundy

	* [r290] pol_overlap_pw.F: Bug fix for coef forces

2002-04-15 15:34  krack

	* [r289] matrix_types.F: Renamed to sparse_matrix_types.

2002-04-15 15:33  krack

	* [r288] OBJECTDEFS: *** empty log message ***

2002-04-15 15:27  krack

	* [r287] OBJECTDEFS: *** empty log message ***

2002-04-15 15:10  krack

	* [r286] OBJECTDEFS: Sorted.

2002-04-15 14:55  krack

	* [r285] OBJECTDEFS: Sorted.

2002-04-15 14:49  gtb

	* [r284] pol_thk_pw.F: again volumes

2002-04-15 14:48  gtb

	* [r283] pol_initialize_coef_pw.F: initial verzion

2002-04-15 14:46  gtb

	* [r281] OBJECTDEFS: added initialization of pw's

2002-04-15 14:45  gtb

	* [r280] pol_force_pw.F: *** empty log message ***

2002-04-15 14:41  krack

	* [r279] ai_overlap_ppl.F, atomic_kind_types.F, atomic_kinds.F,
	  basis_set_types.F, cp2k.F, dft_types.F, environment.F, ewalds.F,
	  external_potential_types.F, gaussian_gridlevels.F,
	  global_types.F, memory_utilities.F, method_specifications.F,
	  particle_types.F, pol_overlap.F, pol_overlap_ao.F,
	  pol_overlap_pw.F, pol_setup.F, qs_blacs.F,
	  qs_collocate_density.F, qs_core_energies.F,
	  qs_core_hamiltonian.F, qs_diis.F, qs_environment_types.F,
	  qs_error_handling.F, qs_init.F, qs_integrate_potential.F,
	  qs_interactions.F, qs_main.F, qs_mo_types.F,
	  qs_neighbor_list_types.F, qs_neighbor_lists.F, qs_overlap.F,
	  qs_parser.F, qs_scf.F, simulation_cell.F, sparse_matrix_types.F:
	  New Quickstep data structures.

2002-04-15 14:30  krack

	* [r278] atoms.F, blacs.F, cell_parameters.F, collocate_density.F,
	  core_energies.F, core_hamiltonian.F, diis.F, input_utilities.F,
	  integrate_potential.F, interactions.F, mo_types.F,
	  neighbor_list_types.F, nl.F, nl_utilities.F, om_utilities.F,
	  print_keys.F, readin.F, start_program_run.F: New Quickstep (QS)
	  data structures (old or renamed modules)

2002-04-15 00:22  cjmundy

	* [r277] pol_overlap_pw.F: Bug fixes for ION forces

2002-04-10 17:58  gtb

	* [r276] pol_force_pw.F: *** empty log message ***

2002-04-10 17:00  gtb

	* [r275] pol_force_pw.F: initializes coeffs with a gaussian

2002-04-10 16:58  gtb

	* [r274] pol_coefs.F: initialization is done in pol_force_pw

2002-04-10 16:57  gtb

	* [r273] pol_force_numer_pw.F: ncoeff = ncoeff/100

2002-04-10 16:53  gtb

	* [r272] pol_overlap_pw.F: forces on ions

2002-04-10 16:50  gtb

	* [r271] pol_projectors_pw.F: fixed volume factors

2002-04-10 16:47  gtb

	* [r270] timings.F: increase max_stack to 10000 for debugging

2002-04-09 15:12  tchassai

	* [r268] collocate_density.F: Removed incorrect OpenMP comments.

2002-04-09 15:09  tchassai

	* [r267] collocate_density.F: Refactored calculate_rho_elec() code.

2002-04-08 15:51  fawzi

	* [r266] blacs.F, cp_e_rosenbrok_function.F, cp_error_handling.F,
	  cp_lbfgs_optimizer__nametype1_.template,
	  cp_lbfgs_optimizer_e_rosen.F, cp_lbfgs_optimizer_gerd_f.F,
	  cp_lbfgs_optimizer_tests.F, cp_matrix_utils.F,
	  cp_pao_env_methods.F, cp_pao_glob_angles_methods.F,
	  cp_pao_l_angles_methods.F, cp_pao_matrix_methods.F,
	  cp_pao_obj_function.F, cp_pao_proj_methods.F, cp_pao_types.F,
	  cp_pao_unitary_t.F, cp_prep_globals.h: removed tabs to indent,
	  transformed CPSourceFileRef in a macro vadiable (removed empty
	  arg list.

2002-04-05 21:39  fawzi

	* [r265] blacs.F: added cp_file_ref to cp_error_handling imports

2002-04-05 21:25  fawzi

	* [r264] cp_error_handling.F: added cp_file_ref function ro compile
	  on sgi

2002-04-05 21:25  fawzi

	* [r263] cp_prep_globals.h: added short expansions to compile on
	  sgi

2002-04-05 16:31  fawzi

	* [r262] cp_matrix_utils.F: removed the SOURCE robodoc keyword from
	  routines.
	  put CPSourcefileRef() always on short lines.

2002-04-05 12:39  fawzi

	* [r261] OBJECTDEFS, cp_b_matrix_structure.F: compiled
	  cp_matrix_structure.F

2002-04-05 09:07  fawzi

	* [r260] cp_b_matrix_structure.F, cp_matrix_structure.F: renamed
	  cp_matrix_structure.F to cp_b_matrix_structure.F

2002-04-05 08:02  fawzi

	* [r259] OBJECTDEFS, cp_lbfgs.F, cp_pao_obj_function.F: cleaning up
	  some compilation problems: forgot linked list templates, problems
	  with the '' in the comments if cpp is used without -traditional.

2002-04-04 19:11  fawzi

	* [r258] cp_prep_globals.h, qs_error_handling.F, qs_log_handling.F,
	  qs_output_handling.F, qs_pao_lbfgs.F, qs_pao_obj_function.F,
	  qs_pao_plain_rot.F, qs_pao_plain_rot_tests.F, qs_pao_types.F,
	  qs_pao_types_tests.F, qs_pao_utils.F, qs_prep_globals.h: renamed
	  qs_* to cp_* and QS* to CP*

2002-04-04 19:09  fawzi

	* [r257] OBJECTDEFS: added cp_* files, compiled with pgi and
	  power4.

2002-04-04 19:04  fawzi

	* [r254] cp_pao_obj_function.F: removed circulare ref to qs_scf
	  with a rip off from it.

2002-04-04 18:47  fawzi

	* [r253] matrix_types.F: made find_block_node public (to
	  efficiently iterate on them).

2002-04-04 18:45  fawzi

	* [r252] atom_module.F: renamed qs_* to cp_*

2002-04-04 18:44  fawzi

	* [r251] blacs.F: added routines to work with sparse block diag
	  matrices.

2002-04-04 18:42  fawzi

	* [r250] cp_array__nametype1__utils.instantiation,
	  cp_lbfgs_optimizer__nametype1_.instantiation: first add of
	  template files instatiation info

2002-04-04 18:41  fawzi

	* [r249] cp_array__nametype1__utils.template,
	  cp_lbfgs_optimizer__nametype1_.template: first add of template
	  files

2002-04-04 18:41  fawzi

	* [r248] cp_array_i_utils.F, cp_array_logical_utils.F,
	  cp_array_r_utils.F, cp_array_utils.F, cp_e_rosenbrok_function.F,
	  cp_error_handling.F, cp_lbfgs.F, cp_lbfgs_optimizer_e_rosen.F,
	  cp_lbfgs_optimizer_gerd_f.F, cp_lbfgs_optimizer_tests.F,
	  cp_log_handling.F, cp_matrix_structure.F, cp_matrix_utils.F,
	  cp_output_handling.F, cp_pao_env_methods.F,
	  cp_pao_glob_angles_methods.F, cp_pao_l_angles_methods.F,
	  cp_pao_matrix_methods.F, cp_pao_obj_function.F,
	  cp_pao_plain_rot.F, cp_pao_plain_rot_tests.F,
	  cp_pao_proj_methods.F, cp_pao_projection.F, cp_pao_types.F,
	  cp_pao_types_tests.F, cp_pao_unitary_t.F, cp_pao_utils.F: renamed
	  qs_* to cp_*, many many changes.

2002-04-03 14:59  tchassai

	* [r247] perdew_wang_functional.F, perdew_zunger_functional.F:
	  Added init and info to the energy_density interface.

2002-04-03 13:29  tchassai

	* [r246] perdew_wang_functional.F: Added subroutine to compute the
	  per particle energy density.

2002-04-03 13:27  tchassai

	* [r245] perdew_zunger_functional.F: Added subroutine to compute
	  per particle correlation energy

2002-04-01 17:37  cjmundy

	* [r244] pol_electrostatics_pw.F, pol_force_numer_pw.F,
	  pol_projectors_pw.F, pol_thk_pw.F: Volumes and bugfixes

2002-03-28 13:35  jgh

	* [r243] perdew_wang_functional.F: Correct version, passt first set
	  of tests

2002-03-26 08:25  jgh

	* [r242] cs1_functional.F, functionals_tests.F,
	  functionals_utilities.F, perdew_wang_functional.F,
	  perdew_zunger_functional.F: Some further updates of functionals.

2002-03-26 05:51  cjmundy

	* [r241] pol_electrostatics_pw.F: bug fix

2002-03-25 22:54  cjmundy

	* [r240] pol_force_pw.F: included pw_grid in call to
	  pol_grids_initialize

2002-03-24 20:37  cjmundy

	* [r239] pol_force_numer_pw.F, pol_overlap_pw.F,
	  pol_projectors_pw.F, pol_thk_pw.F: bug fixes

2002-03-24 03:56  cjmundy

	* [r238] pol_thk_pw.F: Signs and def. of ngt

2002-03-21 01:04  cjmundy

	* [r236] atom_type.F, pol_force_numer_pw.F: AIX 604 compiler bug
	  fix

2002-03-21 00:31  cjmundy

	* [r235] pol_overlap_pw.F, pol_thk_pw.F: Silly stuff

2002-03-21 00:30  cjmundy

	* [r234] pol_force_pw.F: silly stuff

2002-03-21 00:30  cjmundy

	* [r233] pol_electrostatics_pw.F: Fixed sign on coef force. Fixed
	  logic in electrostatics calculation

2002-03-18 18:40  gtb

	* [r232] pol_debug_pw.F, pol_projectors_pw.F: trivial stuff

2002-03-18 18:19  fawzi

	* [r231] qs_log_handling.F: removed trigraphs "??'" that the
	  precompiler substitued with "^"

2002-03-17 17:52  jgh

	* [r230] OBJECTDEFS, cs1_functional.F, functionals_tests.F,
	  functionals_utilities.F, lyp_functional.F, pade_functional.F,
	  perdew86_functional.F, perdew_zunger_functional.F: More
	  functionals

2002-03-15 23:02  cjmundy

	* [r229] pol_overlap_pw.F, pol_projectors_pw.F, pol_thk_pw.F: Silly
	  stuff

2002-03-15 22:49  cjmundy

	* [r228] pol_electrostatics_pw.F, pol_overlap_pw.F,
	  pol_projectors_pw.F, pol_thk_pw.F: Made good on some volume
	  factors and factor of 2's for
	  forces. So, now we only worry about signs!

2002-03-15 19:27  gtb

	* [r227] pol_thk_pw.F: *** empty log message ***

2002-03-15 19:26  gtb

	* [r226] ao_types.F: eigr was already nullified

2002-03-15 19:25  gtb

	* [r225] pol_coefs.F: eigr_flag TRUE for proj

2002-03-15 15:11  jgh

	* [r224] OBJECTDEFS, exchange_gga_functional.F,
	  functionals_tests.F, functionals_utilities.F,
	  ke_gga_functional.F, lyp_functional.F, perdew86_functional.F,
	  perdew_wang_functional.F, perdew_zunger_functional.F: Update of
	  functionals, still not yet a final version

2002-03-14 19:15  gtb

	* [r223] pol_electrostatics_pw.F: fcoef multipled by dvols

2002-03-14 19:14  gtb

	* [r222] pol_projectors_pw.F: * drpot1 has to be passed to
	  force_evaluete_part
	  * in_space for coeff_dummy defined

2002-03-14 19:12  gtb

	* [r221] pol_coefs.F: initialized coefs to be 0 at g=0
	  added definition in_space = PW_RECIPROCALSPACE for pw in coefs

2002-03-14 19:10  gtb

	* [r220] control_module.F: 1) added line
	  struc ( 1 ) % pw_grid ( 1 ) % grid_span = HALFSPACE
	  2) pw_grids is now passed in the initialization of coefs

2002-03-14 19:08  gtb

	* [r219] pws.F: added statement
	  ELSE IF ( PRESENT ( ehartree ) .AND. .NOT. PRESENT ( vhartree ) )
	  THEN
	  to avoid crashing

2002-03-14 19:06  gtb

	* [r218] pol_grids.F: iw is now assigned

2002-03-14 19:05  gtb

	* [r217] force_fields.F: the pointers in the intra_param structure
	  are nullified

2002-03-14 19:04  gtb

	* [r216] convert_units.F: checks if the pointers in the intra_param
	  structure
	  are associated

2002-03-14 16:48  jgh

	* [r215] spherical_harmonics.F: Function definitions checked wrt to
	  definitions in orbital_transformations

2002-03-14 16:47  jgh

	* [r214] ao_types.F: ao_structure_factor_type has to be public

2002-03-13 17:31  cjmundy

	* [r212] ao_types.F, control_module.F, force_control.F,
	  integrator.F, nhc.F, nose.F, pol_coefs.F, pol_grids.F,
	  pw_types.F, pws.F: Modifications for PLANEWAVE manifestation of
	  polarizable model.

2002-03-13 17:29  cjmundy

	* [r211] structure_types.F: Added pw_grid and projector ( of type
	  ao ).

2002-03-13 17:28  cjmundy

	* [r210] md.F: Contains logic for PLANEWAVE vs ATOMICORBITAL for
	  polarizable model

2002-03-13 17:27  cjmundy

	* [r209] OBJECTDEFS: Charge transfer model in

2002-03-13 17:26  cjmundy

	* [r208] pol_debug_ao.F, pol_electrostatics_ao.F, pol_force_ao.F,
	  pol_force_numer_ao.F, pol_overlap_ao.F, pol_thk_ao.F: Atomic
	  orbital routines for polarizable model

2002-03-13 17:25  cjmundy

	* [r207] pol_debug_pw.F, pol_electrostatics_pw.F,
	  pol_force_numer_pw.F, pol_force_pw.F, pol_overlap_pw.F,
	  pol_projectors_pw.F, pol_thk_pw.F: Plane wave routines for
	  polarizable model

2002-03-11 17:07  gtb

	* [r206] pol_electrostatics.F: Faster version

2002-03-09 14:44  jgh

	* [r205] cg_test.F, functionals_tests.F, library_tests.F,
	  lyp_functional.F, perdew86_functional.F: ome updates on
	  functionals and test routines

2002-03-07 10:22  vondele

	* [r202] cube_utils.F: round-off bug fixed in cube_utils.F

2002-03-04 16:01  jgh

	* [r201] cell_parameters.F, collocate_density.F, cube_utils.F,
	  integrate_potential.F, interactions.F, l_utils.F, qs_scf.F:
	  Cleaned up versions of Quickstep grid routines

2002-03-04 09:20  jgh

	* [r200] OBJECTDEFS, cg_test.F, lebedev.F, library_tests.F,
	  spherical_harmonics.F: Clebsch-Gordon Coefficients added to
	  module spherical_harmonics
	  New modules for testing : cg_test and lebedev (from Quickstep)

2002-03-01 09:03  jgh

	* [r199] blacs.F: Correct size estimate for work array in syevx
	  (Joost VandeVondele)

2002-02-28 15:22  jgh

	* [r198] OBJECTDEFS, cell_parameters.F, collocate_density.F,
	  gaussian_gridlevels.F, integrate_potential.F, qs_scf.F: Joost
	  VandeVondele: Multi-Grid code for Quickstep

2002-02-28 15:21  jgh

	* [r197] lyp_functional.F: LYP functional (not yet working)

2002-02-28 15:20  jgh

	* [r196] exchange_gga_functional.F, functionals_tests.F,
	  functionals_utilities.F, ke_gga_functional.F, pade_functional.F,
	  tfw_functional.F, thomas_fermi_functional.F, vwn_functional.F,
	  xalpha_functional.F: Update of functionals, some work some not.

2002-02-22 09:59  jgh

	* [r194] cell_parameters.F, collocate_density.F,
	  integrate_potential.F, qs_scf.F, simulation_cell.F: Update of QS
	  grid code: optimizations for different compilers
	  Add isolated system option to QS poisson solver

2002-02-22 09:58  jgh

	* [r193] qs_log_handling.F: Reformat a comment: some compilers have
	  a default max line length

2002-02-21 19:18  jgh

	* [r192] ke_gga_functional.F: Kinetic energy GGA functionals

2002-02-21 14:34  jgh

	* [r191] perdew_zunger_functional.F: Initial version of
	  Perdew-Zunger LDA functional

2002-02-20 10:41  jgh

	* [r190] OBJECTDEFS, blacs.F, collocate_density.F, cube_utils.F,
	  integrate_potential.F, interactions.F, l_utils.F, pw_types.F,
	  qs_scf.F: Joost VandeVondele's fast grid routines for Quickstep

2002-02-20 10:40  jgh

	* [r189] functionals_tests.F, pade_functional.F, tfw_functional.F,
	  thomas_fermi_functional.F, xalpha_functional.F: Intermediate
	  update for new functional code

2002-02-18 09:49  jgh

	* [r187] OBJECTDEFS, functionals_tests.F, functionals_utilities.F,
	  library_tests.F, pade_functional.F, xalpha_functional.F: New code
	  for XC functionals

2002-02-18 09:48  jgh

	* [r186] atom_calculations.F, atom_module.F,
	  atom_parameters_type.F, atom_type.F: Update of atomic code

2002-02-11 18:16  fawzi

	* [r185] qs_error_handling.F: now the error is changed only if the
	  previous is less important.

2002-02-11 16:40  fawzi

	* [r184] qs_prep_globals.h: corrected big bug in precondition,...
	  macros without filename.
	  new macros with less arguments.

2002-02-11 16:37  fawzi

	* [r183] qs_error_handling.F: corrected a bug with old failure in
	  qs_assert, better handling of the case of lighter error after the
	  first.

2002-02-07 09:36  fawzi

	* [r180] qs_prep_globals.h: added qs_error_type to the nedeed use
	  in the description.

2002-02-07 09:24  fawzi

	* [r179] qs_error_handling.F, qs_log_handling.F,
	  qs_output_handling.F, qs_pao_lbfgs.F, qs_pao_obj_function.F,
	  qs_pao_plain_rot.F, qs_pao_plain_rot_tests.F, qs_pao_types.F,
	  qs_pao_types_tests.F, qs_pao_utils.F: added _type to all the
	  types
	  qs_error_handling fully robodoc-tized
	  qs_pao_types in the flow (and grown way too big)
	  compiled and (small) tests.

2002-01-30 16:27  fawzi

	* [r177] qs_prep_globals.h: never do a small change without
	  compiling before checkin! the inlining of the tests was not done.

2002-01-30 09:47  jgh

	* [r176] control_module.F: Rename variable topology to topo, avoid
	  name conflict with module

2002-01-30 09:43  jgh

	* [r175] atom_calculations.F, atom_module.F, atom_type.F: Update of
	  atomic code

2002-01-29 22:33  fawzi

	* [r174] qs_prep_globals.h: deactivating filename by default (so
	  that assertion macros have costant length and don't give problems
	  if the file path is too long)

2002-01-29 17:45  fawzi

	* [r173] output_utilities.F: fixed a small bug that would lock the
	  print_message if there is a word without spaces that is longer
	  than a line. Ugly fix, I should rewrite the code.

2002-01-29 17:40  fawzi

	* [r171] qs_error_handling.F, qs_log_handling.F,
	  qs_output_handling.F, qs_pao_lbfgs.F, qs_pao_obj_function.F,
	  qs_pao_plain_rot.F, qs_pao_plain_rot_tests.F, qs_pao_types.F,
	  qs_pao_types_tests.F, qs_pao_utils.F, qs_prep_globals.h: first
	  add of the pao files.
	  qs_obj_function.F must still be defined (I hadn't realized that
	  there were two kinds matrix in the code of cp2k).
	  lbfgs must still go in a module.
	  Compiled with pgf90, and passed all the (minimal) tests.
	  Still run as standalone (connection with cp2k not yet written).
	  Matthias is changing many names, will soon need changes to be
	  compiled.

2002-01-28 12:39  jgh

	* [r170] OBJECTDEFS, control_module.F, convert_units.F,
	  force_fields.F, linklists.F, molecule_input.F, molecule_types.F,
	  parser.F, topology.F: Changes related to new input through Gromos
	  topology file
	  Input definition of force field parameter has changed

2001-12-12 16:52  jgh

	* [r169] parser.F: Optional arguments to parser_init :
	  comment_character, continuation line
	  character and end of section string

2001-12-09 14:33  jgh

	* [r168] atoms_input.F, brillouin.F, cntl_input.F,
	  control_module.F, cp2k_input.F, dft_input.F,
	  empirical_parameters.F, energy_input.F, fit_input.F,
	  force_fields.F, force_fit.F, input_types.F, library_tests.F,
	  md.F, molecule_input.F, parser.F, read_pimd.F, tbmd.F,
	  tbmd_input.F, wave.F: Split parser_init routine into two - new
	  routine search_label is called
	  after parser_init (that only opens the input files and stops if
	  the file
	  was not found) to position the file at the beginning of the
	  section
	  label.
	  
	  Added CELL to the setup section. At the moment this is compulsory
	  input.

2001-12-09 14:31  jgh

	* [r167] atom_calculations.F, atom_module.F, atom_type.F,
	  radial_solver.F, radial_util.F: Update on atomic code, nothing
	  special

2001-12-01 17:56  jgh

	* [r163] control_module.F, fist_force_numer.F, fit_module.F,
	  fit_utilities.F, force_fields.F, molecule_input.F, pol_setup.F,
	  tbmd.F, wave.F: New style of input in molecule_input.F
	  - number of molecules is automatically detected (no more keyword)
	  - simplified input for "atoms"
	  - defaults for thermostats (also as input option)
	  - moved some setup code from force_fields to molecule_input.F

2001-12-01 17:53  jgh

	* [r162] cntl_input.F, cp2k_input.F, environment.F, global_types.F,
	  input_types.F: Input of BASISSET file, Pseudopotental library,
	  topology file etc.

2001-12-01 17:51  jgh

	* [r161] parser.F: only a new comment

2001-12-01 17:50  jgh

	* [r160] atom_calculations.F, atom_module.F, atom_type.F,
	  radial_poisson.F, radial_util.F: some updates, nothing finished
	  yet

2001-11-30 13:18  krack

	* [r159] pol_debug.F: Tabs removed (not accepted by the Intel
	  compiler)

2001-11-30 13:16  krack

	* [r158] dg_rho0s.F, energy_optimize.F, environment.F,
	  fist_force_numer.F, fit_input.F, machine.F, mol_force.F,
	  qs_scf.F, readin.F: Source files changes caused by the Intel
	  compiler (ifc)

2001-11-30 13:11  krack

	* [r157] machine_intel.F: Files required by the Intel compiler
	  (ifc)

2001-11-28 11:27  jgh

	* [r156] input_types.F: added information on electronic structure
	  to the input type

2001-11-28 11:26  jgh

	* [r155] OBJECTDEFS: add some new routines, disabled some for the
	  moment

2001-11-28 11:25  jgh

	* [r154] force_control.F: disable DFT force for the moment

2001-11-28 11:24  jgh

	* [r153] header.F, unit.F: trivial changes

2001-11-28 11:23  jgh

	* [r152] control_module.F, cp2k.F: new control structure

2001-11-28 11:22  jgh

	* [r151] atom_type.F, atoms_input.F, cntl_input.F, cp2k_input.F,
	  empirical_parameters.F, energy_input.F, fit_input.F,
	  fit_module.F, fit_types.F, force_fields.F, library_tests.F, md.F,
	  molecule_input.F, parser.F, read_pimd.F, tbmd_input.F: New Parser
	  routine get_next, overloaded function of get_int get_real and
	  cfield

2001-11-28 11:20  jgh

	* [r150] tbmd.F: control module for TBMD

2001-11-28 11:19  jgh

	* [r149] band.F, brillouin.F, dft_input.F, dft_types.F, fermi.F,
	  occupations.F, wave.F: Towards a simplified input for atomic
	  based codes
	  also update of the parser routines

2001-11-26 16:42  gtb

	* [r148] dgs.F: 905,906c905,906
	  > COMPLEX ( dbl ), DIMENSION ( : ), ALLOCATABLE, SAVE :: zs
	  > COMPLEX ( dbl ), DIMENSION ( :,:,: ), ALLOCATABLE, SAVE :: cd

2001-11-26 16:23  gtb

	* [r147] pw_types.F: *** empty log message ***

2001-11-26 16:11  gtb

	* [r146] pw_types.F: fixed a meory leak

2001-11-26 13:37  jgh

	* [r145] pol_force.F: Deallocate all temporary arrays at the end of
	  the force_control routine.
	  This fixes a memory leak.

2001-11-26 10:33  hforbert

	* [r144] pair_potential.F, splines.F: Author: hforbert
	  
	  New splines.F with additional functionality and comments
	  Changed pair_potential.F (the only file to use init_spline) since
	  the init_spline() call changed its arguments.

2001-11-21 11:01  jgh

	* [r143] atom_calculations.F, atom_module.F, atom_type.F: *** empty
	  log message ***

2001-11-21 10:23  jgh

	* [r142] OBJECTDEFS, atom_calculations.F, atom_module.F,
	  atom_type.F, cntl_input.F, control_module.F, cp2k.F, dft_input.F,
	  energy_input.F, header.F, input_types.F, mol_force.F,
	  molecule_input.F, radial_poisson.F, radial_solver.F, wave.F: A
	  bunch of changes:
	  - new attribut path_integrals in setup
	  - some new atomic code routines
	  - separated the wave control module

2001-11-08 23:48  cjmundy

	* [r140] pol_coefs.F: POSVEL option now works. Before, the masses
	  were NOT initialized

2001-11-08 19:49  cjmundy

	* [r139] nhc.F: Better, general method for counting degrees of
	  freedom in nhc_pol

2001-11-08 19:44  cjmundy

	* [r138] interactions.F: Changed maxiter to 500 instead of 50 in
	  exp_radius

2001-11-08 19:40  cjmundy

	* [r137] pol_electrostatics.F: Reordered ALLOCATE and DEALLOCATE
	  statements
	  to fit better with the standard "the first deallocate
	  should be the last allocate." Hopefully this will
	  cause less memory "fracture." As if I know what I
	  am talking about!

2001-11-01 12:49  gtb

	* [r136] pws.F: fixed a bug in initialization

2001-11-01 12:49  gtb

	* [r135] pw_types.F: nullified pointer pw%pw_grid

2001-11-01 12:48  gtb

	* [r134] pol_overlap.F: fixed a bug in calculation of overlap
	  forces
	  on ions

2001-11-01 12:47  gtb

	* [r133] pol_electrostatics.F: deallocated 2 pointers

2001-11-01 12:46  gtb

	* [r132] pol_coefs.F: added routine initialize_coef_velocities

2001-11-01 12:45  gtb

	* [r131] nhc.F: fixed some bugs in thermostats on coefficents

2001-11-01 12:44  gtb

	* [r130] md.F: reads additional input variables needed for pol MD

2001-11-01 12:43  gtb

	* [r129] integrator.F: modified routine energy_coef for
	  polarization MD

2001-11-01 12:42  gtb

	* [r128] hartree.F: nullified pointer vh

2001-11-01 12:41  gtb

	* [r127] convert_units.F: added conversion for polarizaition
	  variables

2001-11-01 12:40  gtb

	* [r126] control_module.F: passed globenv to initialize_pol_coefs

2001-10-29 21:20  cjmundy

	* [r125] energy_optimize.F: Added _dbl on line 153. DEC compiler
	  complained

2001-10-29 21:19  cjmundy

	* [r124] pol_coefs.F: NULLIFIED atom_list pointer. Without this
	  crashed on DEC

2001-10-23 19:32  gtb

	* [r123] OBJECTDEFS: added objects pol_diis and energy_optimize

2001-10-23 19:32  gtb

	* [r122] energy_optimize.F: initlal version

2001-10-23 19:31  gtb

	* [r121] pol_diis.F: initial version. diis minimizer

2001-10-23 19:29  gtb

	* [r120] lapack.F: added interface lapack_sgesv

2001-10-23 19:28  gtb

	* [r119] dg_rho0s.F: removed a bug

2001-10-23 19:27  gtb

	* [r118] control_module.F: energy minimization is now in and
	  working

2001-10-23 19:25  gtb

	* [r117] linear_systems.F: added subtoutine solve_system (calls
	  library routine dgesv)

2001-10-23 19:23  gtb

	* [r116] linklist_utilities.F: modified update_image_list in order
	  to adapt it to the overlap list

2001-10-23 19:22  gtb

	* [r115] pol_force.F: added the overlap contribution to forces

2001-10-23 19:21  gtb

	* [r114] pol_thk.F: forces are initialized to 0

2001-10-23 19:20  gtb

	* [r113] md.F: added in thermodynamic_type the variables (real)
	  e_overlap, e_thk, e_class, e_electro

2001-10-19 00:04  cjmundy

	* [r112] dg_rho0s.F: coef is now REAL in dg_rho0_s

2001-10-19 00:02  cjmundy

	* [r111] ewalds.F: Computes cutoff_radius using exp_radius as
	  is done in polarization

2001-10-19 00:00  cjmundy

	* [r110] dgs.F: Modeled PME setup after POL setup. Now
	  much leaner. Uses exp_radius to find
	  cut-off ( in interactions.F )

2001-10-10 08:41  jgh

	* [r109] radial_operators.F, radial_poisson.F, radial_solver.F: new
	  method diff6p, code clean up

2001-10-05 16:21  cjmundy

	* [r108] integrator.F: Fixed minor bugs in nve_ao and nvt_ao

2001-10-02 00:16  cjmundy

	* [r107] dgs.F: Added logic to allow one easily to take small grid
	  = big grid limit
	  in the case of polarization

2001-08-31 09:40  hforbert

	* [r106] linklist_utilities.F: Author: hforbert
	  Fixed a lone ' in a comment that gave my preprocessor a hickup

2001-08-27 17:42  cjmundy

	* [r105] constraint.F, integrator.F: Clean-up

2001-08-25 21:46  cjmundy

	* [r104] integrator.F: Change thermo % pv_kin to pv_kin in
	  get_veps. Works

2001-08-23 21:21  cjmundy

	* [r103] nhc.F, nose.F: dbg statements for isotropic limit

2001-08-23 21:20  cjmundy

	* [r102] integrator.F: NPT_F bug fix. Left dbg statements
	  for Isotropic limit

2001-08-14 20:47  cjmundy

	* [r101] pol_coefs.F: Mass_flag is only deployed when allocating
	  c_vel

2001-08-10 14:08  krack

	* [r100] collocate_density.F, functionals.F, integrate_potential.F,
	  method_specifications.F, qs_scf.F: HCTH functionals (HCTH/93,
	  HCTH/120,HCTH/147,HCTH/407) added in functionals.F;
	  Quickstep (GPW) works now also for GGA functionals

2001-08-10 14:03  krack

	* [r99] blacs.F: scratch vector for eigenvalues added in
	  blacs_syevx

2001-08-10 14:01  krack

	* [r98] atomic_kinds.F: string variable "apname" initialised

2001-08-09 16:34  gtb

	* [r97] pol_overlap.F: adapted to the changes in linlist_utilities
	  (for images)

2001-08-08 20:37  cjmundy

	* [r96] pol_debug.F: Clean up!

2001-08-08 20:36  cjmundy

	* [r95] fist_debug.F: Clean up.

2001-08-08 20:36  cjmundy

	* [r94] fist_force_numer.F: Clean up. Fixed bug in pme_force_numer

2001-07-27 17:23  hforbert

	* [r93] fist_nonbond_force.F, linklist_utilities.F: Author:
	  hforbert
	  
	  some additional code cleanup after the cutoff>boxsize/2 bugfix

2001-07-27 04:05  cjmundy

	* [r92] fist_force_numer.F: Cleaned up

2001-07-27 03:48  cjmundy

	* [r91] fist_force_numer.F, fist_nonbond_force.F,
	  linklist_utilities.F: Fixed imaging bug when cut > box/2

2001-07-13 17:15  gtb

	* [r90] OBJECTDEFS: added some routines for
	  energy optimization

2001-07-13 17:13  gtb

	* [r89] control_module.F: added framework to treat energy
	  optimization

2001-07-13 17:05  gtb

	* [r88] force_control.F: replaced simpar%ensemble mit box_change

2001-07-13 17:03  gtb

	* [r87] pol_debug.F: added routines for debugging overlap forces.
	  logical box_change is defined and passed

2001-07-13 17:02  gtb

	* [r86] pol_force.F: logical box_change is now passed

2001-07-13 17:01  gtb

	* [r85] pol_force_numer.F: added logic for the debugging of overlap
	  forces

2001-07-13 16:50  gtb

	* [r84] pol_coefs.F: added new routine dump_pol_coefs to print
	  coefficents on file

2001-07-13 16:49  gtb

	* [r83] pol_overlap.F: only minor changes

2001-07-13 16:47  gtb

	* [r82] energy_output.F: Initial Version
	  
	  Prints to screen information about
	  energy minimization runs

2001-07-13 16:47  gtb

	* [r81] energy_input.F: Initial Revision
	  
	  Reads in the set_file the section &ENERGY
	  in which are contained the information for the
	  minimization of the energy functional

2001-07-13 01:07  cjmundy

	* [r80] tbmd_force.F: New debug routines

2001-07-13 01:06  cjmundy

	* [r79] tbmd_debug.F: New debug version

2001-07-13 01:05  cjmundy

	* [r78] pme.F: Made debug friendly

2001-07-13 01:04  cjmundy

	* [r77] fist_force_numer.F: General electrostatics debugger.

2001-07-13 01:04  cjmundy

	* [r76] fist_force.F: Added get_ewald_grid routine for debugging

2001-07-13 01:03  cjmundy

	* [r75] fist_debug.F: General electrostatics debugger ( Ewald, pme,
	  etc )

2001-07-12 05:57  cjmundy

	* [r74] pol_electrostatics.F: More cleaning

2001-07-12 02:19  cjmundy

	* [r73] pol_electrostatics.F: Cleaned up and made debug worthy

2001-07-12 02:18  cjmundy

	* [r72] pol_force.F: Added routine to obtain grid info

2001-07-12 02:18  cjmundy

	* [r71] pol_debug.F: Debug driver for polarization

2001-07-12 02:17  cjmundy

	* [r70] control_module.F: Added logic for pol_debug.F

2001-07-12 02:16  cjmundy

	* [r69] pol_force_numer.F: Numerical force routine for polarization

2001-07-12 02:14  cjmundy

	* [r68] OBJECTDEFS: Added debug routines for polarization

2001-07-12 02:11  cjmundy

	* [r67] pol_overlap.F: Zeroed energy

2001-07-10 20:53  cjmundy

	* [r66] ao_types.F: Nullified kind_info_type

2001-07-10 16:06  cjmundy

	* [r65] control_module.F: BUG FIX for extended systems integration.
	  Units were
	  previously not being converted.

2001-07-08 18:07  gtb

	* [r64] pol_overlap.F: removed a lot of bugs!

2001-07-08 18:06  gtb

	* [r63] initialize_particle_types.F: initializes the variables
	  relative to polarization

2001-07-08 18:05  gtb

	* [r62] OBJECTDEFS: added pol_thk

2001-07-08 18:05  gtb

	* [r61] pol_thk.F: initial revision

2001-07-08 18:04  gtb

	* [r60] empirical_parameters.F: removed a bug

2001-07-08 18:03  gtb

	* [r59] pol_setup.F: removed some bugs

2001-07-08 18:03  gtb

	* [r58] pol_coefs.F: minor changes in routine
	  get_kind_and_part_index

2001-07-08 18:02  gtb

	* [r57] pol_force.F: minor changes; added call to routine that
	  calculates
	  first order contribution to polaRization

2001-07-08 17:40  gtb

	* [r56] ao_types.F: the integer pointer coef_to_basis_set has been
	  replaced
	  by 2 integer pointers coef_to_basis and coef_to_set

2001-07-08 17:38  gtb

	* [r55] linklist_cell_list.F: Minor change: added a select case for
	  polarization

2001-07-05 12:02  jgh

	* [r51] machine_g95.F: not yet working version for g95 compiler

2001-07-05 12:00  jgh

	* [r50] machine.F: added G95 interface

2001-07-05 11:59  jgh

	* [r49] parallel_include.F: Restrict comments to 72 cols (F77-fixed
	  form standard)

2001-07-03 13:00  jgh

	* [r44] Makefile: file removed (new in makefiles)

2001-07-03 12:59  jgh

	* [r43] Makefile.absoft, Makefile_dec: files removed (new in
	  makefiles)

2001-07-02 17:22  cjmundy

	* [r41] pme.F: NPT_I bug fix

2001-07-02 15:18  krack

	* [r40] integrator.F: - Line 1195 corrected

2001-07-02 15:02  jgh

	* [r39] pw_grids.F: Workaround for PGI compiler bug

2001-07-02 14:43  krack

	* [r38] ai_overlap3.F: - Three-center overlap integrals [a|c|b]
	  with a,b contracted and c primitive.

2001-07-02 14:33  krack

	* [r37] OBJECTDEFS, blacs.F, collocate_density.F, core_energies.F,
	  core_hamiltonian.F, diis.F, integrate_potential.F, lib/fast.F,
	  lib/mltfftsg.F, library_tests.F, mathlib.F, matrix_types.F,
	  message_passing.F, mo_types.F, om_utilities.F, print_keys.F,
	  qs_scf.F, radial_solver.F, start_program_run.F, termination.F: -
	  Parallelization of the QS SCF using ScaLAPACK/PBLAS/BLACS (->
	  blacs.F)
	  - CRAY and Linux architecture files updated
	  - Some subroutine names changed to lower case (third try)

2001-07-02 09:08  jgh

	* [r36] empirical_parameters.F, force_control.F,
	  linklist_overlap_list.F, linklist_utilities.F, pol_coefs.F,
	  pol_setup.F: Removed some TABs

2001-07-01 17:46  gtb

	* [r35] particle_types.F: added some integer pointer for the
	  mapping to
	  the basis sets

2001-07-01 17:45  gtb

	* [r34] initialize_molecule_types.F: removed the integer pointer
	  node in part

2001-07-01 17:44  gtb

	* [r33] OBJECTDEFS, ai_derivatives.F, empirical_parameters.F,
	  pol_overlap.F: *** empty log message ***

2001-07-01 17:44  gtb

	* [r32] linklist_overlap_list.F: fixed a bug
	  modified the loop structure

2001-07-01 17:42  gtb

	* [r31] structure_types.F: added empparm in interactions

2001-07-01 17:42  gtb

	* [r30] force_control.F: small chenges for addition of empirical
	  parameters

2001-07-01 17:41  gtb

	* [r29] control_module.F: added changes for the reading of the
	  emoirical parameters
	  in polarization code

2001-07-01 17:40  gtb

	* [r28] pol_setup.F: added subroutine init_cphi

2001-07-01 17:39  gtb

	* [r27] pol_coefs.F: removed a bug in subroitune
	  get_kind_and_part_index

2001-07-01 17:37  gtb

	* [r26] pol_force.F: *** empty log message ***

2001-06-30 18:50  cjmundy

	* [r25] spme.F: NPT_I bug fix

2001-06-30 18:47  cjmundy

	* [r24] pws.F: NPT_I bug fix. vol factors removed from
	  stress calculation in pw_poisson_solver.
	  The volume factors were present in
	  pw_integral_**.

2001-06-30 15:54  jgh

	* [r23] atoms_input.F, coefficient_lists.F, coefficient_types.F,
	  dft_structure_control.F, dg_rho0s.F, ewalds.F, fist_debug.F,
	  fit_module.F, fit_types.F, fit_utilities.F,
	  initialize_molecule_types.F, integrator.F, linklist_control.F,
	  molecule_input.F, nose.F, pair_potential.F, particle_lists.F,
	  pme.F, pol_electrostatics.F, pol_grids.F, tbmd_debug.F,
	  timings.F: Cleaning up after last major update

2001-06-29 06:58  cjmundy

	* [r19] Makefile, OBJECTDEFS, amoeba.F, ao_types.F, atomic_kinds.F,
	  atoms_input.F, cntl_input.F, coefficient_lists.F,
	  coefficient_types.F, control_module.F, cp2k.F,
	  dft_structure_control.F, dg_rho0s.F, dg_types.F, dgs.F, ewalds.F,
	  extended_system_types.F, fftw_lib.F, fist_nonbond_force.F,
	  fit_force_control.F, fit_input.F, fit_module.F,
	  fit_parameters_types.F, fit_types.F, fit_utilities.F,
	  force_control.F, function_amoeba.F, hartree.F,
	  initialize_extended_types.F, initialize_molecule_types.F,
	  initialize_particle_types.F, integrator.F, lib/fast.F,
	  lib/mltfftsg.F, library_tests.F, linklist_cell_list.F,
	  linklist_control.F, linklist_overlap_list.F,
	  linklist_utilities.F, linklist_verlet_list.F, md.F,
	  method_specifications.F, molecule_input.F, molecule_types.F,
	  nhc.F, nose.F, pair_potential.F, particle_lists.F,
	  particle_types.F, pme.F, pol_coefs.F, pol_electrostatics.F,
	  pol_force.F, pol_grids.F, pol_setup.F, pw_grids.F, pw_types.F,
	  pw_xc.F, pws.F, radial_solver.F, spme.F, structure_types.F,
	  timings.F, util.F: New version:
	  
	  Contains
	  
	  1) fit modules
	  2) polarization modules
	  
	  Includes many bug fixes to SPME. There still seems to be a
	  problem
	  with pw_integral_ab in regards to SPME/PME. This version will
	  work for SPME not for PME. Needs to be examined.

2001-06-29 06:49  cjmundy

	* [r18] Makefile_dec: Makefile for DEC_OS

2001-06-27 10:03  jgh

	* [r17] dft_structure_control.F, timings.F: some small changes

2001-06-26 18:44  jgh

	* [r16] Makefile, Makefile.absoft, OBJECTDEFS, atomic_kinds.F,
	  atoms_input.F, basis_set_types.F, cell_parameters.F,
	  cntl_input.F, coefficient_types.F, coefficients.F,
	  collocate_density.F, control_module.F, convert_units.F,
	  core_energies.F, core_hamiltonian.F, cp2k.F, cp2k_input.F,
	  dft_structure_control.F, dg_rho0s.F, dgs.F, diis.F, dump.F,
	  eigenvalueproblems.F, ewald_parameters_types.F, ewalds.F,
	  external_potential_types.F, fft_tools.F, fist_debug.F,
	  fist_force.F, fist_force_numer.F, fist_input.F,
	  fist_nonbond_force.F, force_control.F, global_types.F,
	  greens_fn.F, hartree.F, initialize_pimd_types.F,
	  input_utilities.F, integrate_potential.F, integrator.F,
	  interactions.F, lapack.F, lib/fast.F, lib/fftpre.F, lib/fftrot.F,
	  lib/fftstp.F, lib/mltfftsg.F, library_tests.F, linear_systems.F,
	  linklist_cell_list.F, machine_t3e.F, mathlib.F, matrix_types.F,
	  md.F, memory_utilities.F, message_passing.F, mo_types.F, nl.F,
	  nl_utilities.F, om_utilities.F, orbital_pointers.F, pme.F,
	  print_keys.F, pw_grid_types.F, pw_grids.F, pw_types.F, pw_xc.F,
	  pws.F, qs_main.F, qs_scf.F, radial_solver.F, read_pimd.F,
	  readin.F, realspace_grid_types.F, simulation_cell.F, spme.F,
	  start_program_run.F, string_utilities.F, structure_factors.F,
	  structure_types.F, tbmd_debug.F, tbmd_force.F, timings.F,
	  transformations.F, xc.F: update to version /06/25/2001

2001-06-26 18:34  jgh

	* [r14] MACHINEDEFS.ABSOFT, MACHINEDEFS.AIX, MACHINEDEFS.DEC,
	  MACHINEDEFS.IRIX, MACHINEDEFS.PGI, MACHINEDEFS.T3E, Makefile,
	  Makefile.absoft, OBJECTDEFS, TODO, ai_coulomb.F, ai_kinetic.F,
	  ai_nuclear.F, ai_overlap.F, ai_overlap_ppl.F, ai_verfc.F,
	  amoeba.F, atom_module.F, atomic_kinds.F, atoms.F, atoms_input.F,
	  band.F, basis_set_types.F, bessel_lib.F, brillouin.F,
	  cell_parameters.F, cntl_input.F, coefficient_types.F,
	  coefficients.F, constraint.F, control_module.F, convert_units.F,
	  core_hamiltonian.F, cp2k.F, cp2k_input.F, densities.F,
	  density_types.F, dft_input.F, dft_structure_control.F,
	  dft_types.F, dg_rho0s.F, dg_types.F, dgs.F, dump.F,
	  eigenvalueproblems.F, environment.F, erf_fn.F,
	  ewald_parameters_types.F, ewalds.F, external_potential_types.F,
	  fermi.F, fft_tools.F, fftessl_lib.F, fftsg_lib.F, fftsgi_lib.F,
	  fftw_lib.F, fist_debug.F, fist_force.F, fist_force_numer.F,
	  fist_input.F, fist_intra_force.F, fist_nonbond_force.F,
	  force_control.F, force_fields.F, force_fit.F, functionals.F,
	  gamma.F, global_types.F, greens_fn.F, hartree.F, header.F,
	  initialize_extended_types.F, initialize_molecule_types.F,
	  initialize_particle_types.F, input_types.F, input_utilities.F,
	  integrator.F, interactions.F, k290.F, kinds.F, kinetic.F,
	  kpoint_initialization.F, kpoints.F, lapack.F, lib/ctrig.F,
	  lib/fftpre.F, lib/fftrot.F, lib/fftstp.F, lib/mltfftsg.F,
	  library_tests.F, linklist_cell_list.F, linklist_cell_types.F,
	  linklist_control.F, linklist_types.F, linklist_utilities.F,
	  linklist_verlet_list.F, linklists.F, machine.F, machine_t3e.F,
	  mathconstants.F, mathlib.F, matrix_types.F, md.F,
	  memory_utilities.F, message_passing.F, method_specifications.F,
	  mol_force.F, molecule_input.F, molecule_types.F,
	  neighbor_list_types.F, nhc.F, nl.F, nl_utilities.F, nose.F,
	  occupations.F, om_utilities.F, orbital_pointers.F,
	  orbital_symbols.F, orbital_transformation_matrices.F,
	  output_utilities.F, pair_potential.F, parallel.F,
	  parallel_include.F, parser.F, particle_lists.F, particle_types.F,
	  periodic_table.F, physcon.F, pme.F, potential_externals.F,
	  potential_types.F, potentials.F, print_keys.F, pw_grid_types.F,
	  pw_grids.F, pw_types.F, pw_xc.F, pws.F, radial_grids.F,
	  radial_operators.F, radial_poisson.F, radial_solver.F,
	  radial_util.F, readin.F, simulation_cell.F, slater_koster.F,
	  slater_koster_matr.F, slater_koster_test.F, slater_koster_util.F,
	  spherical_harmonics.F, splines.F, spme.F, start_program_run.F,
	  stop_program.F, string_utilities.F, structure_factor_types.F,
	  structure_factors.F, structure_types.F, tbmd_debug.F,
	  tbmd_force.F, tbmd_initialize.F, tbmd_input.F, termination.F,
	  timesl.F, timings.F, unit.F, util.F, wf_types.F, wfs.F, xc.F:
	  update to version /03/20/2001

2001-06-26 18:15  jgh

	* [r13] MACHINEDEFS.ABSOFT, MACHINEDEFS.AIX, MACHINEDEFS.IBM,
	  MACHINEDEFS.IRIX, MACHINEDEFS.SGI, Makefile.absoft, OBJECTDEFS,
	  cntl_input.F, coefficient_types.F, constraint.F,
	  control_module.F, cp2k.F, dg_rho0s.F, dgs.F, environment.F,
	  ewald_parameters_types.F, ewalds.F, fft_tools.F, fftessl_lib.F,
	  fftsg_lib.F, fftsgi_lib.F, fftw_lib.F, fist_debug.F,
	  fist_force.F, fist_force_numer.F, fist_input.F,
	  fist_intra_force.F, force_control.F, force_fields.F,
	  initialize_extended_types.F, initialize_molecule_types.F,
	  integrator.F, library_tests.F, linklists.F, md.F,
	  message_passing.F, mol_force.F, molecule_types.F, nhc.F, nose.F,
	  output_utilities.F, pair_potential.F, parallel.F, pme.F,
	  pw_grid_types.F, pw_grids.F, pw_types.F, pws.F, radial_solver.F,
	  stop_program.F, tbmd_force.F, timings.F: update to version
	  02/01/2001

2001-06-26 18:06  jgh

	* [r11] MACHINEDEFS.DEC, MACHINEDEFS.IBM, MACHINEDEFS.PGI,
	  MACHINEDEFS.T3E, Makefile, OBJECTDEFS, amoeba.F, atom_module.F,
	  atoms_input.F, band.F, brillouin.F, cntl_input.F,
	  coefficient_types.F, coefficients.F, constraint.F,
	  control_module.F, convert_units.F, cp2k.F, cp2k_input.F,
	  dg_rho0s.F, dg_types.F, dgs.F, dump.F, eigenvalueproblems.F,
	  environment.F, erf.F, erf_fn.F, ewald_parameters_types.F,
	  ewalds.F, fermi.F, fft_tools.F, fftessl_lib.F, fftsg_lib.F,
	  fftw_lib.F, fist.F, fist_debug.F, fist_force.F,
	  fist_force_numer.F, fist_global.F, fist_input.F,
	  fist_intra_force.F, fist_nonbond_force.F, force_control.F,
	  force_fields.F, force_fit.F, global_types.F, header.F,
	  initialize_ewalds.F, initialize_extended_types.F,
	  initialize_molecule_types.F, initialize_particle_types.F,
	  input_types.F, integrator.F, io_parameters.F, k290.F, kinds.F,
	  kpoint_initialization.F, lapack.F, lib/Makefile, lib/fftpre.F,
	  lib/fftrot.F, lib/fftstp.F, library_tests.F,
	  linklist_cell_list.F, linklist_cell_types.F, linklist_control.F,
	  linklist_types.F, linklist_utilities.F, linklist_verlet_list.F,
	  linklists.F, machine.F, machine_absoft.F, machine_aix.F,
	  machine_dec.F, machine_irix.F, machine_pgi.F, machine_t3e.F,
	  mathconstants.F, md.F, message_passing.F, mol_force.F,
	  molecule_input.F, molecule_types.F, nhc.F, nose.F, nrutil.F,
	  output_utilities.F, pair_potential.F, parallel.F, parser.F,
	  particle_lists.F, particle_types.F, periodic_table.F, physcon.F,
	  pme.F, pw_grid_types.F, pw_grids.F, pw_types.F, pws.F,
	  radial_grids.F, radial_operators.F, radial_poisson.F,
	  radial_solver.F, radial_util.F, simulation_cell.F,
	  slater_koster.F, slater_koster_matr.F, slater_koster_test.F,
	  slater_koster_util.F, spherical_harmonics.F, splines.F,
	  stop_program.F, string_utilities.F, structure_factor_types.F,
	  structure_factors.F, structure_types.F, tbmd.F, tbmd_debug.F,
	  tbmd_force.F, tbmd_global.F, tbmd_initialize.F, tbmd_input.F,
	  tbmd_types.F, timesl.F, timings.F, unit.F, util.F: update to
	  version 01/01/2001

2001-06-26 17:51  jgh

	* [r9] MACHINEDEFS.DEC, MACHINEDEFS.IBM, MACHINEDEFS.PGI,
	  MACHINEDEFS.SGI, MACHINEDEFS.T3E, Makefile, OBJECTDEFS, band.F,
	  brillouin.F, cntl_input.F, control_module.F, cp2k.F, dgs.F,
	  environment.F, ewalds.F, fermi.F, fft_tools.F, fftsg_lib.F,
	  fftw_lib.F, fist_debug.F, fist_force.F, fist_force_numer.F,
	  fist_intra_force.F, force_control.F, integrator.F, k290.F,
	  kpoint_initialization.F, kpoints.F, lib, lib/Makefile,
	  lib/ctrig.F, lib/fftpre.F, lib/fftrot.F, lib/fftstp.F,
	  lib/mltfftsg.F, library_tests.F, linklist_control.F, linklists.F,
	  machine.F, nose.F, pw_grids.F, pws.F, structure_types.F,
	  tbmd_debug.F, tbmd_force.F, tbmd_initialize.F, tbmd_input.F:
	  update to version 01/12/2000

2001-06-26 17:41  jgh

	* [r7] MACHINEDEFS.DEC, MACHINEDEFS.IBM, MACHINEDEFS.PGI,
	  MACHINEDEFS.SGI, MACHINEDEFS.T3E, Makefile, OBJECTDEFS, TODO,
	  atoms_input.F, constraint.F, cp2k_input.F, dg_rho0s.F, ewalds.F,
	  fist.F, fist_force.F, fist_input.F, fist_nonbond_force.F,
	  force_fields.F, initialize_extended_types.F, input_types.F,
	  integrator.F, linklist_cell_list.F, linklist_control.F,
	  linklist_verlet_list.F, md.F, message_passing.F,
	  molecule_input.F, mp.F, nhc.F, nose.F, parallel.F, parser.F,
	  pws.F, spherical_harmonics.F, stop_program.F,
	  structure_factors.F, tbmd_force.F, tbmd_input.F, timings.F,
	  unit.F, util.F: update to version 11/1/2000

2001-06-26 16:46  jgh

	* [r4] ., MACHINEDEFS.DEC, MACHINEDEFS.IBM, MACHINEDEFS.PGI,
	  MACHINEDEFS.SGI, MACHINEDEFS.T3E, Makefile, OBJECTDEFS, TODO,
	  amoeba.F, atoms_input.F, coefficient_types.F, coefficients.F,
	  constraint.F, convert_units.F, cp2k.F, cp2k_input.F, dg_rho0s.F,
	  dg_types.F, dgs.F, dump.F, eigenvalueproblems.F, environment.F,
	  erf.F, erf_fn.F, ewald_parameters_types.F, ewalds.F, fft_tools.F,
	  fist.F, fist_debug.F, fist_force.F, fist_force_numer.F,
	  fist_global.F, fist_input.F, fist_intra_force.F,
	  fist_nonbond_force.F, force_control.F, force_fields.F,
	  force_fit.F, global_types.F, header.F, initialize_ewalds.F,
	  initialize_extended_types.F, initialize_molecule_types.F,
	  initialize_particle_types.F, input_types.F, integrator.F,
	  io_parameters.F, kinds.F, lapack.F, linklist_cell_list.F,
	  linklist_cell_types.F, linklist_control.F, linklist_utilities.F,
	  linklist_verlet_list.F, linklists.F, machine.F, machine_absoft.F,
	  machine_aix.F, machine_dec.F, machine_irix.F, machine_pgi.F,
	  machine_t3e.F, mathconstants.F, md.F, mol_force.F,
	  molecule_input.F, molecule_types.F, mp.F, nhc.F, nose.F,
	  nrutil.F, output_utilities.F, pair_potential.F, parallel.F,
	  parallel_include.F, parser.F, particle_lists.F, particle_types.F,
	  periodic_table.F, physcon.F, pme.F, pw_grid_types.F, pw_grids.F,
	  pw_types.F, pws.F, simulation_cell.F, slater_koster.F,
	  slater_koster_matr.F, slater_koster_test.F, slater_koster_util.F,
	  splines.F, stop_program.F, string_utilities.F,
	  structure_factor_types.F, structure_factors.F, structure_types.F,
	  tbmd.F, tbmd_debug.F, tbmd_force.F, tbmd_global.F, tbmd_input.F,
	  tbmd_types.F, timesl.F, timings.F, unit.F, util.F: Initial
	  revision

