!***********************************************************************
! This file is part of OpenMolcas.                                     *
!                                                                      *
! OpenMolcas is free software; you can redistribute it and/or modify   *
! it under the terms of the GNU Lesser General Public License, v. 2.1. *
! OpenMolcas is distributed in the hope that it will be useful, but it *
! is provided "as is" and without any express or implied warranties.   *
! For more details see the full text of the license in the file        *
! LICENSE or in <http://www.gnu.org/licenses/>.                        *
!                                                                      *
! Copyright (C) 2011, Francesco Aquilante                              *
!***********************************************************************

subroutine One_CHARGE(NSYM,NBAS,UBNAME,CMO,OCCN,SMAT,iCase,FullMlk,MxTyp,QQ,nNuc)

use UnixInfo, only: ProgName
use define_af, only: AngTp, iTabMx
use stdalloc, only: mma_allocate, mma_deallocate
use Constants, only: Zero, One, Two, Half
use Definitions, only: wp, iwp, u6

implicit none
#include "Molcas.fh"
integer(kind=iwp), intent(in) :: NSYM, NBAS(NSYM), iCase, MxTyp, nNuc
character(len=LenIn8), intent(in) :: UBNAME(*)
real(kind=wp), intent(in) :: CMO(*), OCCN(*), SMAT(*)
logical(kind=iwp), intent(in) :: FullMlk
real(kind=wp), intent(out) :: QQ(MxTyp,nNuc)
integer(kind=iwp) :: AtomA, AtomB, i, i0, iAB, iAng, IB, iBlo, iEnd, iix, iixx, ik, ikk, iM, IMN, IMO, iNuc, IO, iPair, iPL, IS, &
                     ISMO, IST, iStart, iSum, iSwap, iSyLbl, ISYM, IT, ix, J, jAng, jEnd, jM, jx, k, l, lqSwap, MY, MYNUC, MYTYP, &
                     NB, nBas2, NBAST, NDIM, NPBonds, nScr, NXTYP, NY, NYNUC, NYTYP, tNUC
real(kind=wp) :: BO, BOThrs, Det, DMN, QSUMI, TERM
logical(kind=iwp) :: DoBond
character(len=len(ProgName)) :: PName
character(len=8) :: TMP
!character(len=4) :: TLbl(MXATOM)
integer(kind=iwp), external :: iPrintLevel
logical(kind=iwp), external :: Reduce_Prt
character(len=LenIn8), external :: Clean_Bname
integer(kind=iwp), allocatable :: iCenter(:), ICNT(:), ITYP(:), nStab(:)
real(kind=wp), allocatable :: Bonds(:), Charge(:), D(:,:), D_blo(:), D_tmp(:,:), DS(:,:), Fac(:), P(:,:), PInv(:,:), Q2(:), &
                              QSUM(:), QSUM_TOT(:), S(:,:), S_blo(:), S_tmp(:,:), Scr(:)
real(kind=wp), allocatable, save :: DSSwap(:,:), qSwap(:)
character(len=8), allocatable :: tName(:), tSwap(:)
character(len=LenIn), allocatable :: CNAME(:)
character(len=LenIn4), allocatable :: LblCnt4(:)
#ifdef _DEBUGPRINT_
real(kind=wp) :: E
real(kind=wp), external :: DDot_
#endif
character(len=*), parameter :: AufBau(19) = ['01s',                   &
                                             '02s',            '02p', &
                                             '03s',            '03p', &
                                             '04s',      '03d','04p', &
                                             '05s',      '04d','05p', &
                                             '06s','04f','05d','06p', &
                                             '07s','05f','06d','07p']

!                                                                      *
!***********************************************************************
!                                                                      *
iPL = iPrintLevel(-1)
if (Reduce_Prt() .and. (iPL < 3)) iPL = 0
!                                                                      *
!***********************************************************************
!                                                                      *
call mma_allocate(tName,MxTyp,label='tName')
do i=1,MxTyp
  tName(i) = '        '
end do

!----------------------------------------------------------------------*
!     Get the name of the calling module.                              *
!     If CPFMCPF no bond analysis is done.                             *
!----------------------------------------------------------------------*

PName = ProgName
call Upcase(PName)
PName = adjustl(PName)
iEnd = max(1,index(PName,' '))

DoBond = .false.

!----------------------------------------------------------------------*
!     Set the Mulliken Bond Order threshold for printout               *
!----------------------------------------------------------------------*

BOThrs = Half

!----------------------------------------------------------------------*
!     GET THE TOTAL NUMBER OF BASIS FUNCTIONS AND CHECK LIMITS         *
!----------------------------------------------------------------------*

NBAST = 0
do I=1,NSYM
  NBAST = NBAST+NBAS(I)
end do
if (NBAST > MXBAS) then
  write(u6,'(/6X,A)') 'The number of basis functions exceeds the present limit'
  call Abend()
end if

!----------------------------------------------------------------------*
!     Find the list of unique center labels                            *
!----------------------------------------------------------------------*

call mma_allocate(CNAME,nNuc,label='CNAME')
call mma_allocate(nStab,nNuc,label='nStab')
call mma_allocate(Fac,nNuc,label='Fac')

call Get_cArray('Unique Atom Names',CNAME,LenIn*nNuc)
call Get_iArray('nStab',nStab,nNuc)

Fac(:) = real(nStab(:),kind=wp)/real(nSym,kind=wp)

!----------------------------------------------------------------------*
!     Find the center label for each basis function                    *
!----------------------------------------------------------------------*

call mma_allocate(ICNT,NBAST,label='ICNT')
call mma_allocate(ITYP,NBAST,label='ITYP')
do I=1,NBAST
  ICNT(I) = -1
  do J=1,NNUC
    if (UBNAME(I)(1:LenIn) == CNAME(J)) ICNT(I) = J
  end do
end do

!----------------------------------------------------------------------*
!     Find the type label for each basis function                      *
!----------------------------------------------------------------------*

NXTYP = 0
ITYP(:) = 0
outer1: do I=1,NBAST
  if (ICNT(I) < 0) cycle outer1 ! skip pseudo center
  do J=1,NXTYP
    if (J > MxTyp) then
      write(u6,*) 'Charge: J > MxTyp'
      write(u6,*) 'J=',J
      write(u6,*) 'MxTyp=',MxTyp
      write(u6,*) 'Increase MxType and recompile!'
      call Abend()
    end if
    if (UBNAME(I)(LenIn1:LenIn8) == tName(J)) then
      ITYP(I) = J
      cycle outer1
    end if
  end do
  NXTYP = NXTYP+1
  tName(NXTYP) = UBNAME(I)(LenIn1:LenIn8)

  ITYP(I) = NXTYP
end do outer1

lqSwap = NNUC+NNUC*NXTYP

if (iCase == 0) then
  ! instead of printing charges we dump everything into a memory same with DS matrix

  call mma_allocate(qSwap,lqSwap,label='CHRG_SWP')

  if (DoBond) call mma_allocate(DSSwap,NBAST,NBAST,label='DSSwap')

end if

!----------------------------------------------------------------------*
!     Do some trivial sorting of the type labels                       *
!----------------------------------------------------------------------*

! Sort with respect to radial index

ix = 0
jx = 0
do i=1,NxTyp-1
  ix = ichar(tName(i)(1:1))-ichar('1')+1
  ix = 10*ix+ichar(tName(i)(2:2))-ichar('1')+1
  ! Put polarization and diffuse functions last
  if (tName(i)(1:1) == '*') ix = 100
  do j=i+1,NxTyp
    jx = ichar(tName(j)(1:1))-ichar('1')+1
    jx = 10*jx+ichar(tName(j)(2:2))-ichar('1')+1
    if (tName(j)(1:1) == '*') jx = 100
    if (ix > jx) then
      iSwap = ix
      ix = jx
      jx = iSwap
      TMP = tName(i)
      tName(i) = tName(j)
      tName(j) = TMP
    end if
  end do
end do

! Sort with respect to angular index

iAng = 0
jAng = 0
ix = 1
do
  iix = ichar(tName(ix)(1:1))
  iixx = ichar(tName(ix)(2:2))
  jx = ix
  do i=min(ix+1,NxTyp),NxTyp
    if ((ichar(tName(i)(1:1)) == iix) .and. (ichar(tName(i)(2:2)) == iixx)) jx = i
  end do

  do i=ix,jx-1
    do k=0,iTabMx
      if (AngTp(k) == tName(i)(3:3)) iAng = k
    end do
    do j=i+1,jx
      do l=0,iTabMx
        if (AngTp(l) == tName(j)(3:3)) jAng = l
      end do
      if (iAng > jAng) then
        iSwap = iAng
        iAng = jAng
        jAng = iSwap
        TMP = tName(i)
        tName(i) = tName(j)
        tName(j) = TMP
      end if
    end do
  end do
  !write(u6,*) ' Sorted n subrange'
  !do i=ix,jx
  !  Write(u6,*) tName(i)
  !end do

  ! Now sort with respect to the magnetic index

  iEnd = jx
  iStart = ix
  do
    do k=0,iTabMx
      if (AngTp(k) == tName(iStart)(3:3)) iAng = k
    end do
    jEnd = iStart
    do i=min(iStart+1,iEnd),iEnd
      if (tName(i)(3:3) == AngTp(iAng)) jEnd = i
    end do

    i0 = ichar('1')-1

    iM = 0
    jM = 0
    if (iAng == 1) then
      do i=iStart,jEnd-1
        if (tName(i)(4:4) == 'x') iM = 1
        if (tName(i)(4:4) == 'z') iM = 0
        if (tName(i)(4:4) == 'y') iM = -1
        do j=i+1,jEnd
          if (tName(j)(4:4) == 'x') jM = 1
          if (tName(j)(4:4) == 'z') jM = 0
          if (tName(j)(4:4) == 'y') jM = -1
          if (jM > iM) then
            iSwap = iM
            iM = jM
            jM = iSwap
            TMP = tName(i)
            tName(i) = tName(j)
            tName(j) = TMP
          end if
        end do
      end do
    else if (iAng >= 2) then
      do i=iStart,jEnd-1
        iM = ichar(tName(i)(4:4))-i0
        iM = 10*iM+ichar(tName(i)(5:5))-i0
        if (tName(i)(6:6) == '-') iM = -iM
        do j=i+1,jEnd
          jM = ichar(tName(j)(4:4))-i0
          jM = 10*jM+ichar(tName(j)(5:5))-i0
          if (tName(j)(6:6) == '-') jM = -jM
          if (jM > iM) then
            iSwap = iM
            iM = jM
            jM = iSwap
            TMP = tName(i)
            tName(i) = tName(j)
            tName(j) = TMP
          end if
        end do
      end do
    end if

    if (jEnd == iEnd) exit
    iStart = jEnd+1
  end do

  if (jx == NxTyp) exit
  ix = jx+1
end do

! Sort according to AufBau

call mma_allocate(tSwap,NxTyp,label='tSwap')

iStart = 1
do iAB=1,19
  do i=1,NxTyp
    if (tName(i)(1:3) == AufBau(iAB)) then
      tSwap(iStart) = tName(i)
      tName(i) = '        '
      iStart = iStart+1
    end if
  end do
end do
do i=1,NxTyp
  if (tName(i) /= '        ') then
    tSwap(iStart) = tName(i)
    tName(i) = '        '
    iStart = iStart+1
  end if
end do
do i=1,NxTyp
  tName(i) = tSwap(i)
end do

call mma_deallocate(tSwap)

outer2: do I=1,NBAST
  if (ICNT(I) < 0) cycle outer2 ! skip pseudo center
  do J=1,NXTYP
    if (UBNAME(I)(LenIn1:LenIn8) == tName(J)) then
      ITYP(I) = J
      cycle outer2
    end if
  end do
end do outer2

!----------------------------------------------------------------------*
!     Get the total number of atoms tNUC, regardless of symmetry       *
!----------------------------------------------------------------------*

call Get_iScalar('LP_nCenter',tNUC)

!----------------------------------------------------------------------*
!     Bond analysis initialization                                     *
!----------------------------------------------------------------------*

if (DoBond) then

  !--------------------------------------------------------------------*
  !   In case of symmetry we need the desymmetrization matrix,         *
  !   for the bond order calculation only.                             *
  !--------------------------------------------------------------------*

  if (nSym > 1) then

    call mma_allocate(P,NBAST,NBAST,label='P')
    call mma_allocate(PInv,NBAST,NBAST,label='PInv')
    call Get_dArray('SM',P,NBAST**2)
#   ifdef _DEBUGPRINT_
    call RecPrt('SM',' ',P,NBAST,NBAST)
#   endif
    call MINV(P,PInv,DET,NBAST)
#   ifdef _DEBUGPRINT_
    call RecPrt('SMInv',' ',PInv,NBAST,NBAST)
#   endif
    call DGeTMi(PInv,NBAST,NBAST)
  end if

  ! Pick up index array of which center a basis function belongs to.
  ! If no symmetry, it is the same as ICNT(I).

  call mma_allocate(iCenter,NBAST,label='iCenter')
  call Get_iArray('Center Index',iCenter,NBAST)

  !*********************************************************************

  !--------------------------------------------------------------------*
  !   Initialize symmetric density D_tmp and overlap S_tmp matrices,   *
  !   block D_blo and S_blo matrices (if symmetry)                     *
  !   plus asymmetric D, S and DS matrices                             *
  !--------------------------------------------------------------------*

  call mma_allocate(D_tmp,NBAST,NBAST,label='D_tmp')
  call mma_allocate(S_tmp,NBAST,NBAST,label='S_tmp')
  call mma_allocate(D,NBAST,NBAST,label='D')
  call mma_allocate(S,NBAST,NBAST,label='S')
  call mma_allocate(DS,NBAST,NBAST,label='DS')
  D_tmp(:,:) = Zero
  S_tmp(:,:) = Zero
  D(:,:) = Zero
  S(:,:) = Zero
  DS(:,:) = Zero

  if (nSym > 1) then
    nBas2 = 0
    do I=1,nsym
      nBas2 = nBas2+nBas(i)*nBas(i)
    end do
    call mma_allocate(D_blo,nBas2,label='D_blo')
    call mma_allocate(S_blo,nBas2,label='S_blo')
    D_blo(:) = Zero
    S_blo(:) = Zero
  end if

  !--------------------------------------------------------------------*
  !   Find the center label for each atom, regardless of symmetry      *
  !--------------------------------------------------------------------*

  ! Just atom label. It's a double of the next one,
  ! but someone could find it usefull in future

  !call Get_Name_All(TLbl)

  ! Atom labels plus symmetry generator

  call mma_allocate(LblCnt4,tNUC,label='LblCnt4')
  call Get_cArray('LP_L',LblCnt4,LenIn4*tNUC)
  !do i=1,tNUC
  !  LblCnt(i)(1:LenIn) = LblCnt4(i)(1:LenIn)
  !end do

  !--------------------------------------------------------------------*
  !   Initialize bond order vector                                     *
  !--------------------------------------------------------------------*

  NPBonds = tNUC*(tNUC-1)/2
  call mma_allocate(Bonds,NPBonds,label='Bonds')
  Bonds(:) = Zero

  !--------------------------------------------------------------------*
  !   End of Bond analysis initialization                              *
  !--------------------------------------------------------------------*

end if

!----------------------------------------------------------------------*
!     Compute Mulliken atomic charges for each center and basis        *
!     function type                                                    *
!----------------------------------------------------------------------*

NDIM = NXTYP*NNUC
call FZero(QQ,nDim)
IB = 0
IS = 0
IMO = 0
do ISYM=1,NSYM
  NB = NBAS(ISYM)
  if (NB /= 0) then
    IMN = 0
    do MY=1,NB
      do NY=1,MY
        IMN = IMN+1
        DMN = Zero
        ISMO = IMO
        do IO=1,NB
          DMN = DMN+OCCN(IO+IB)*CMO(ISMO+MY)*CMO(ISMO+NY)
          ISMO = ISMO+NB
        end do

        if (DoBond) then
          !  Save the Density matrix element (my,ny) and (ny,my) in D_tmp
          !  Save the Overlap matrix element (my,ny) and (ny,my) in S_tmp
          D_tmp(NY+IB,MY+IB) = DMN
          D_tmp(MY+IB,NY+IB) = DMN
          S_tmp(NY+IB,MY+IB) = SMAT(IMN+IS)
          S_tmp(MY+IB,NY+IB) = SMAT(IMN+IS)
        end if

        if (MY /= NY) DMN = Two*DMN
        MYNUC = ICNT(MY+IB)
        NYNUC = ICNT(NY+IB)
        MYTYP = ITYP(MY+IB)
        NYTYP = ITYP(NY+IB)
        if (MY == NY) then
          TERM = SMAT(IMN+IS)*DMN
          if (MYNUC > 0) QQ(MYTYP,MYNUC) = QQ(MYTYP,MYNUC)+TERM
        else
          TERM = Half*SMAT(IMN+IS)*DMN
          if (MYNUC > 0) QQ(MYTYP,MYNUC) = QQ(MYTYP,MYNUC)+TERM
          if (NYNUC > 0) QQ(NYTYP,NYNUC) = QQ(NYTYP,NYNUC)+TERM
        end if
      end do
    end do
    IB = IB+NB
    IS = IS+(NB+NB**2)/2
    IMO = IMO+NB**2
  end if
end do

call mma_deallocate(ITYP)

!----------------------------------------------------------------------*
!     Density and overlap matrix handling for bond order               *
!----------------------------------------------------------------------*
if (DoBond) then

# ifdef _DEBUGPRINT_
  call RecPrt('Density Matrix = ',' ',D_tmp,NBAST,NBAST)
  call RecPrt('Overlap Matrix = ',' ',S_tmp,NBAST,NBAST)
  E = Zero
  do I=1,NBAST
    do J=1,NBAST
      E = E+D_tmp(I,J)*S_tmp(I,J)
    end do
  end do
  write(u6,*)
  write(u6,*) 'Number of electrons as sum of D and S elements = ',E
# endif

  if (nSym > 1) then
    ! In case of symmetry, we desymmetrize D and S through D_blo and S_blo
    iBlo = 0
    iSum = 0
    do i=1,NSYM
      if (nbas(i) /= 0) then
        do j=1,nbas(i)
          do k=1,nbas(i)
            iBlo = iBlo+1
            D_blo(iBlo) = D_tmp(k+iSum,j+iSum)
            S_blo(iBlo) = S_tmp(k+iSum,j+iSum)
          end do
        end do
        iSum = iSum+nbas(i)
      end if
    end do

#   ifdef _DEBUGPRINT_
    write(u6,*) 'D_blo = '
    do i=1,nBas2
      write(u6,*) D_blo(I)
    end do
    write(u6,*) 'S_blo = '
    do i=1,nBas2
      write(u6,*) S_blo(I)
    end do
#   endif

    nScr = MXBAS*NBAST
    iSyLbl = 1
    call mma_allocate(Scr,nScr,label='Scr')
    call Desymmetrize(D_blo,nBas2,Scr,nScr,D,nBas,NBAST,P,nSym,iSyLbl)

    call Desymmetrize(S_blo,nBas2,Scr,nScr,S,nBas,NBAST,PInv,nSym,iSyLbl)
    call mma_deallocate(Scr)

  else
    ! Otherwise we simply copy D and S tmp into D and S
    D(:,:) = D_tmp(:,:)
    S(:,:) = S_tmp(:,:)
  end if

# ifdef _DEBUGPRINT_
  write(u6,*) 'After Desymmetrization'
  !call RecPrt('Density Matrix = ', ' ',D,NBAST,NBAST)
  !call RecPrt('Overlap Matrix = ', ' ',S,NBAST,NBAST)
  write(u6,*) 'Dens=',DDot_(nBast**2,D,1,D,1),DDot_(nBast**2,D,1,[One],0)
  write(u6,*) 'Ovrl=',DDot_(nBast**2,S,1,S,1),DDot_(nBast**2,S,1,[One],0)
  write(u6,*) 'DO  =',DDot_(nBast**2,S,1,D,1)
  E = Zero
  do I=1,NBAST
    do J=1,NBAST
      E = E+D(I,J)*S(I,J)
    end do
  end do
  write(u6,*)
  write(u6,*) 'Number of electrons as sum of D by S elements = ',E
# endif

  ! Finally, we compute the DS matrix as product of D and S

  call DGEMM_('N','N',NBAST,NBAST,NBAST,One,D,NBAST,S,NBAST,Zero,DS,NBAST)

# ifdef _DEBUGPRINT_
  call RecPrt('DS Matrix = ',' ',DS,NBAST,NBAST)
  E = Zero
  do I=1,NBAST
    E = E+DS(I,I)
  end do
  write(u6,*)
  write(u6,*) 'Number of electrons as sum of the DS diagonal = ',E
# endif

  ! in case of first call for UHF we dump everything only

  if (iCase == 0) then
    DSSwap(:,:) = DS(:,:)
  end if

  ! in case of second call for UHF we add what dumped before and release swap memory

  if (iCase == 1) then
    DS(:,:) = DS(:,:)+DSSwap(:,:)
    call mma_deallocate(DSSwap)

#   ifdef _DEBUGPRINT_
    call RecPrt('DS Matrix = ',' ',DS,NBAST,NBAST)
    E = Zero
    do I=1,NBAST
      E = E+DS(I,I)
    end do
    write(u6,*)
    write(u6,*) 'Number of electrons as sum of the DS diagonal = ',E
#   endif

  end if

end if

!----------------------------------------------------------------------*
!     Compute gross atomic charges                                     *
!----------------------------------------------------------------------*

call mma_allocate(QSUM,nNuc,label='QSUM')
call mma_allocate(QSUM_TOT,nNuc,label='QSUM_TOT')

do I=1,NNUC
  QSUMI = Zero
  do J=1,NXTYP
    QSUMI = QSUMI+QQ(J,I)
  end do
  QSUM(I) = QSUMI
end do
! if iCase=0, or 1 we need to put/get QSUM
do i=1,NNUC
  if (iCase == 0) qSwap(i) = QSUM(I)
  if (iCase == 1) QSUM_TOT(I) = QSUM(I)+qSwap(i)
  if (iCase >= 2) QSUM_TOT(I) = QSUM(I)
end do

!----------------------------------------------------------------------*
!     Pick up the nuclear charge                                       *
!----------------------------------------------------------------------*

if (iCase /= 0) then
  call mma_allocate(Charge,nNuc,label='Charge')
  call Get_dArray('Effective nuclear charge',Charge,nNuc)
  do iNuc=1,nNuc
    Charge(iNuc) = Charge(iNuc)*(nSym/nStab(iNuc))
  end do
  call DaXpY_(nNuc,-One,QSUM_TOT,1,Charge,1)
end if

call mma_deallocate(nStab)

!----------------------------------------------------------------------*
!     Compute the 'Mulliken' Bond Order                                *
!----------------------------------------------------------------------*

if (DoBond .and. (tNUC > 1) .and. (iCase >= 1)) then

# ifdef _DEBUGPRINT_
  write(u6,*) 'nPBonds,tNuc=',nPBonds,tNuc
  do MY=1,NBAST
    AtomA = iCenter(MY)
    write(u6,*) 'AtomA,My=',AtomA,My
  end do
# endif
  do MY=1,NBAST
    AtomA = iCenter(MY)
    if (ICNT(MY) <= 0) cycle    ! skip pseudo center
    do NY=1,MY
      AtomB = iCenter(NY)
      if (ICNT(NY) <= 0) cycle  ! skip pseudo center
      if (AtomA == AtomB) cycle ! same atom

      iPair = (max(AtomA,AtomB)-1)*(max(AtomA,AtomB)-2)/2+min(AtomA,AtomB)

      Bonds(iPair) = Bonds(iPair)+DS(MY,NY)*DS(NY,MY)

#     ifdef _DEBUGPRINT_
      write(u6,*) 'Bond Number=',iPair
      write(u6,*) 'Atom numbers = ',AtomA,AtomB
      write(u6,*) 'Bond number = ',iPair,'bond order = ',Bonds(iPair)
      write(u6,*) 'DS(MY,NY) =',DS(MY,NY)
      write(u6,*) 'DS(NY,MY) =',DS(NY,MY)
#     endif
    end do
  end do

  ! distant atoms could have negative bond order, set to zero

  do I=1,NPBonds
    if (Bonds(I) < Zero) Bonds(I) = Zero
  end do

# ifdef _DEBUGPRINT_
  write(u6,*) 'Bond order vector'
  call TriPrt('Bonds','(10F10.5)',Bonds,tNUC-1)
# endif

end if

!----------------------------------------------------------------------*
!     Printout section                                                 *
!----------------------------------------------------------------------*

if (iCase == 0) then
  ! first call for UHF, so just dump numbers to swap
  IEND = 0
  ik = 0
  do IST=1,NNUC,6
    IEND = min(IEND+6,NNUC)
    do IT=1,NXTYP
      do j=IST,IEND
        ik = ik+1
        qSwap(NNUC+ik) = QQ(IT,J)
      end do
    end do
  end do
end if

if ((iCase == 1) .and. (iPL >= 2)) then
  ! second call, make a real print out
  call mma_allocate(Q2,nNuc,label='Q2')
  if (FullMlk) then
    write(u6,'(6X,A)') 'Mulliken charges per centre and basis function type'
    write(u6,'(6X,A)') '---------------------------------------------------'
  else
    write(u6,'(6X,A)') 'Mulliken charges per centre'
    write(u6,'(6X,A)') '---------------------------'
  end if
  IEND = 0
  ik = 0
  ikk = 0
  do IST=1,nNuc,6
    IEND = min(IEND+6,nNuc)
    write(u6,*)
    write(u6,'(14X,6(14X,A,4X))') (CNAME(I),I=IST,IEND)
    write(u6,'(14X,6(A12,A12))') (' alpha','  beta',I=IST,IEND)
    do IT=1,NXTYP
      do J=IST,IEND
        ik = ik+1
        Q2(J) = qSwap(NNUC+ik)
      end do
      if (FullMlk) then
        write(u6,'(5X,A8,12F12.4)') Clean_BName(tName(IT),0),(Fac(j)*Q2(J),Fac(j)*QQ(IT,J),J=IST,IEND)
      end if
    end do

    do J=IST,IEND
      ikk = ikk+1
      Q2(J) = qSwap(ikk)
    end do

    write(u6,'(6X,A,12F12.4)') 'Total  ',(Fac(i)*Q2(I),Fac(i)*QSUM(I),I=IST,IEND)
    write(u6,'(6X,A,6(6X,F12.4,6X))') 'Total  ',(Fac(i)*(Q2(I)+QSUM(I)),I=IST,IEND)
    write(u6,*)
    write(u6,'(6X,A,6(5X,F12.4,7X))') 'Charge ',(Fac(i)*Charge(I),I=IST,IEND)
  end do
  write(u6,*)
  !Write(u6,'(6X,A,F12.6)') 'Total electronic charge=',DDot_(nNuc,[One],0,QSum_TOT,1)
  write(u6,*)
  !Write(u6,'(6X,A,F12.6)') 'Total            charge=',DDot_(nNuc,[One],0,Charge,1)
  call mma_deallocate(Q2)

end if
if (iCase == 1) then
  call mma_deallocate(Charge)
  call mma_deallocate(qSwap)
end if

call mma_deallocate(QSUM_TOT)

if (((iCase == 2) .or. (iCase == 3)) .and. (iPL >= 2)) then
  ! icase=2 for usual mulliken, =2 for spin population.

  if (FullMlk) then
    if (iCase == 2) then
      write(u6,'(6X,A)') 'Mulliken charges per centre and basis function type'
    else
      write(u6,'(6X,A)') 'Mulliken spin population per centre and basis function type'
    end if
    write(u6,'(6X,A)') '---------------------------------------------------'
  else
    if (iCase == 2) then
      write(u6,'(6X,A)') 'Mulliken charges per centre'
    else
      write(u6,'(6X,A)') 'Mulliken spin population per centre'
    end if
    write(u6,'(6X,A)') '---------------------------'
  end if

  IEND = 0
  do IST=1,nNuc,12
    IEND = min(IEND+12,nNuc)
    write(u6,*)
    write(u6,'(14X,12(2X,A))') (CNAME(I),I=IST,IEND)
    if (FullMlk) then
      do IT=1,NXTYP
        write(u6,'(5X,A8,12F8.4)') Clean_BName(tName(IT),0),(Fac(j)*QQ(IT,J),J=IST,IEND)
      end do
    end if
    write(u6,'(6X,A,12F8.4)') 'Total  ',(Fac(i)*QSUM(I),I=IST,IEND)
    if (iCase /= 3) then
      write(u6,*)
      !write(u6,'(6X,A,12F8.4)')'N-E    ',(Fac(i)*Charge(I),I=IST,IEND)
    end if
  end do
  if (iCase == 3) then
    write(u6,*)
    !write(u6,'(6X,A,F12.6)') 'Total electronic spin=',DDot_(nNuc,[One],0,QSum,1)
  else
    write(u6,*)
    !write(u6,'(6X,A,F12.6)') 'Total electronic charge=',DDot_(nNuc,[One],0,QSum,1)
    write(u6,*)
    !TCh = DDot_(nNuc,[One],0,Charge,1)
    !write(u6,'(6X,A,F12.6)') 'Total            charge=',DDot_(nNuc,[One],0,Charge,1)
    !call xml_dDump('FormalCharge','Total charge','a.u',0,TCh,1,1)
  end if
end if
if (iCase >= 2) then
  call mma_deallocate(Charge)
end if

call mma_deallocate(Fac)
call mma_deallocate(CNAME)
call mma_deallocate(QSUM)

!  Mulliken bond order print

if (iPL > 2) then
  if ((iCase >= 1) .and. (iCase <= 2) .and. (tNUC > 1) .and. DoBond) then
    write(u6,*)
    write(u6,'(6X,A)') 'Mulliken Bond Order analysis'
    write(u6,'(6X,A)') '----------------------------'
    write(u6,'(6X,A,F5.3,A)') 'Only bonds with order larger than ',BOThrs,' are printed'
    write(u6,*)
    if (nSym > 1) then
      write(u6,'(8X,A)') 'Atom A:Gen.   Atom B:Gen.   Bond Order'
    else
      write(u6,'(8X,A)') 'Atom A        Atom B        Bond Order'
    end if
    do I=1,tNUC-1
      do J=I+1,tNUC
        iPair = (J-1)*(J-2)/2+I
        BO = Bonds(iPair)
        if (BO >= BOThrs) then
          write(u6,'(8X,2(A,4X),F7.3)') LblCnt4(I),LblCnt4(J),BO
        end if
      end do
    end do
    write(u6,*)
  end if
end if

if (DoBond) then
  if (nSym > 1) then
    call mma_deallocate(P)
    call mma_deallocate(PInv)
    call mma_deallocate(D_blo)
    call mma_deallocate(S_blo)
    call mma_deallocate(LblCnt4)
  end if
  call mma_deallocate(iCenter)
  call mma_deallocate(D_tmp)
  call mma_deallocate(S_tmp)
  call mma_deallocate(D)
  call mma_deallocate(S)
  call mma_deallocate(DS)
  call mma_deallocate(Bonds)
end if

call mma_deallocate(tName)
call mma_deallocate(ICNT)

return

!----------------------------------------------------------------------*
!     Error Exits                                                      *
!----------------------------------------------------------------------*

!write(u6,'(/6X,A)') 'Warning: Total charge is not equal to number of electrons'
!call Abend()

end subroutine One_CHARGE
