hsfock.F90 17.1 KB
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MODULE m_hsfock
  USE m_judft
! c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c
!     This module is the driver routine for the calculation of the Hartree    c
!     Fock exchange term by using the mixed basis set.                        c
!                                                                             c
!     hsfock                                                                  c
!         |                                                                   c
!         |- symm.F:                                                          c
!         |  calculates the irreducible representation                        c
!         |                                                                   c
!         |- wavefproducts.F:                 s      s*                       c
!         |  computes the repsentation of phi    phi       in the mixed basis c
!         |                                  n,k    n',k+q                    c
!         |                                                                   c
!         |- exchange.F:                                                      c
!         |  calculates valence-valence part of the exchange matrix (mat_ex), c
!         |                                                                   c
!         |- exchange_core.F                                                  c
!         |  calculate valence-core contribution                              c
!                                                                             c
!     variables:                                                              c
!         nkptf   :=   number of kpoints                                      c
!         nkpti   :=   number of irreducible kpoints                          c
!         nbands  :=   number of bands for which the exchange matrix (mat_ex) c
!                      in the space of the wavefunctions is calculated        c
!         te_hfex :=   hf exchange contribution to the total energy           c
!         mnobd   :=   maximum number of occupied bands                       c
!         parent  :=   parent(ikpt) points to the symmetry equivalent point   c
!                      under the little group of kpoint nk                    c
!         symop   :=   symop(ikpt) points to the symmetry operation, which    c
!                      maps parent(ikpt) on ikpt                              c
!                                                                             c
!                                                                             c
!                                               M.Betzinger (09/07)           c
! c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c
      CONTAINS

      SUBROUTINE hsfock(&
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     &             nk,atoms,hybrid,lapw,dimension,&
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     &             kpts,nkpti,jsp,input,&
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     &             hybdat,&
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     &             eig_irr,sym,&
     &             cell,noco,&
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     &             results,&
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     &             it,mnobd,&
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     &             xcpot,&
     &             mpi,irank2,isize2,comm,&
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     &             hamovlp)
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      USE m_symm_hf       ,ONLY: symm_hf
      USE m_util          ,ONLY: intgrf,intgrf_init
      USE m_exchange_valence_hf
      USE m_exchange_core
      USE m_symmetrizeh
      USE m_wrapper
      USE m_hsefunctional ,ONLY: exchange_vccvHSE,exchange_ccccHSE
      USE m_hybridmix
      USE m_icorrkeys
      USE m_types
      IMPLICIT NONE
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      TYPE(t_hybdat),INTENT(IN)   :: hybdat
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      TYPE(t_results),INTENT(INOUT)   :: results
      TYPE(t_xcpot),INTENT(IN)   :: xcpot
      TYPE(t_mpi),INTENT(IN)   :: mpi
      TYPE(t_dimension),INTENT(IN)   :: dimension
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      TYPE(t_hybrid),INTENT(INOUT)   :: hybrid
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      TYPE(t_input),INTENT(IN)   :: input
      TYPE(t_noco),INTENT(IN)   :: noco
      TYPE(t_sym),INTENT(IN)   :: sym
      TYPE(t_cell),INTENT(IN)   :: cell
      TYPE(t_kpts),INTENT(IN)   :: kpts
      TYPE(t_atoms),INTENT(IN)   :: atoms
      TYPE(t_lapw),INTENT(IN)   :: lapw

!     - scalars -
      INTEGER,INTENT(IN)      :: jsp 
      INTEGER,INTENT(IN)      :: it
      INTEGER,INTENT(IN)      :: irank2 ,isize2,comm
      INTEGER,INTENT(IN)      ::  nkpti  ,nk
      INTEGER,INTENT(IN)      ::  mnobd
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      !     -  arrays -
      REAL,INTENT(IN)         ::  eig_irr(dimension%neigd,nkpti)
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      TYPE(t_hamovlp),INTENT(INOUT)::hamovlp
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#if ( !defined(CPP_INVERSION) )
      COMPLEX,ALLOCATABLE     ::  z(:,:)
#else
      REAL,ALLOCATABLE        ::  z(:,:)
#endif
  

!     - local scalars -
      INTEGER                 ::  i,j,ic,ic1,l,itype
      INTEGER                 ::  iband,iband1,iband2
      INTEGER                 ::  ikpt,ikpt0
      INTEGER                 ::  irec
      INTEGER                 ::  irecl_olap,irecl_z,irecl_vx
      INTEGER                 ::  maxndb
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      INTEGER                 ::  nddb
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      INTEGER                 ::  nsymop
      INTEGER                 ::  nkpt_EIBZ
      INTEGER                 ::  ncstd
      INTEGER                 ::  ok

      REAL                    ::  a_ex
!     - local arrays -
      INTEGER                 ::  gpt(3,lapw%nv(jsp))
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      INTEGER                 ::  degenerat(hybdat%ne_eig(nk))
      INTEGER                 ::  nsest(hybdat%nbands(nk)),indx_sest(hybdat%nbands(nk),hybdat%nbands(nk))
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      INTEGER,ALLOCATABLE     ::  parent(:),symop(:)
      INTEGER,ALLOCATABLE     ::  psym(:)
      INTEGER,ALLOCATABLE     ::  pointer_EIBZ(:)
      INTEGER,ALLOCATABLE     ::  n_q(:)

      REAL                    ::  wl_iks(dimension%neigd,kpts%nkptf)
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      REAL                    ::  div_vv(hybdat%nbands(nk))
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#ifdef CPP_INVERSION
      REAL,ALLOCATABLE        ::  olap(:,:),olap_p(:)
#else
      COMPLEX,ALLOCATABLE     ::  olap(:,:),olap_p(:)
#endif

#ifdef CPP_INVERSION
      REAL   ,ALLOCATABLE     ::  trafo(:,:),invtrafo(:,:)
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      REAL   ,ALLOCATABLE     ::  ex(:,:),v(:,:),v_x(:)
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      REAL   ,ALLOCATABLE     ::  mat_ex(:)
#else
      COMPLEX,ALLOCATABLE     ::  trafo(:,:),invtrafo(:,:)
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      COMPLEX,ALLOCATABLE     ::  ex(:,:),v(:,:),v_x(:)
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      COMPLEX,ALLOCATABLE     ::  mat_ex(:)
#endif
      COMPLEX                 ::  exch(dimension%neigd,dimension%neigd)
      COMPLEX,ALLOCATABLE     ::  carr(:)
      COMPLEX,ALLOCATABLE     ::  rep_c(:,:,:,:,:)

      
      CALL timestart("total time hsfock")
      CALL timestart("symm_hf")
    

      !
      ! preparations
      !
      
      ! initialize gridf for radial integration
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      CALL intgrf_init(atoms%ntype,atoms%jmtd,atoms%jri,atoms%dx,atoms%rmsh,hybdat%gridf)
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      !
      ! initialize weighting factor for HF exchange part
      !
      IF     ( xcpot%icorr .eq. icorr_pbe0 ) THEN
        a_ex = amix_pbe0
      ELSE IF( xcpot%icorr .eq. icorr_hf   ) THEN
        a_ex = amix_hf
      ELSE IF (xcpot%icorr .eq. icorr_hse) THEN
        a_ex = aMix_HSE
      ELSE IF (xcpot%icorr .eq. icorr_vhse ) THEN
        a_ex = aMix_VHSE()
      ELSE
        STOP 'mhsfock: xc functional can not be identified'
      END IF


      ! write k1,k2,k3 in gpt
      DO i=1,lapw%nv(jsp)
        gpt(1,i) = lapw%k1(i,jsp)
        gpt(2,i) = lapw%k2(i,jsp)
        gpt(3,i) = lapw%k3(i,jsp)
      END DO

      ! read in lower triangle part of overlap matrix from direct acces file olap
      ALLOCATE( olap_p(dimension%nbasfcn*(dimension%nbasfcn+1)/2), stat=ok)
      IF( ok .ne. 0 ) STOP 'mhsfock: failure allocation olap_p'
      olap_p = 0

#ifdef CPP_INVERSION
      irecl_olap = dimension%nbasfcn*(dimension%nbasfcn+1)*4
#else
      irecl_olap = dimension%nbasfcn*(dimension%nbasfcn+1)*8
#endif
      irec = nkpti*(jsp-1) + nk
      print *, "Olap read:",irec
      OPEN(88,file='olap',form='unformatted',access='direct',&
     &     recl=irecl_olap)
      READ(88,rec=irec) olap_p
      CLOSE(88)

      !unpack olap_p into olap
      ALLOCATE( olap(dimension%nbasfcn,dimension%nbasfcn), stat=ok)
      IF( ok .ne. 0 ) STOP 'mhsfock: failure allocation olap'
      olap = 0
      ic = 0
      DO i=1,dimension%nbasfcn
        DO j=1,i
          ic = ic + 1
          olap(i,j) = olap_p(ic)
#ifdef CPP_INVERSION
          olap(j,i) = olap(i,j)
#else
          olap(j,i) = conjg(olap_p(ic))
#endif
        END DO
      END DO
      DEALLOCATE(olap_p)

      ALLOCATE( mat_ex(dimension%nbasfcn*(dimension%nbasfcn+1)),stat=ok )
      IF ( ok .ne. 0) STOP 'mhsfock: failure allocation mat_ex'
      mat_ex = 0

      IF( hybrid%l_calhf ) THEN
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        ncstd = sum( (/ ( (hybdat%nindxc(l,itype)*(2*l+1)*atoms%neq(itype),&
     &             l=0,hybdat%lmaxc(itype)), itype = 1,atoms%ntype) /) )
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        IF( nk .eq. 1 .and. mpi%irank == 0 )&
     &      WRITE(*,*) 'calculate new HF matrix'
        IF( nk .eq. 1 .and. jsp .eq. 1 .and. input%imix .gt. 10)&
     &      CALL system('rm -f broyd*')

        ! calculate all symmetrie operations, which yield k invariant

        ALLOCATE( parent(kpts%nkptf),symop(kpts%nkptf) ,stat=ok)
        IF( ok .ne. 0 ) STOP 'mhsfock: failure allocation parent/symop'
        parent = 0 ; symop = 0

        CALL symm_hf( kpts,nkpti,nk,sym,&
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     &             dimension,hybdat,eig_irr,&
     &             atoms,hybrid,cell,&
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     &             lapw,jsp,&
     &             gpt,&
     &             mpi,irank2,&
     &             nsymop,psym,nkpt_EIBZ,n_q,parent,&
     &             symop,degenerat,pointer_EIBZ,maxndb,nddb,&
     &             nsest,indx_sest,rep_c)

        CALL timestop("symm_hf")
        ! remove weights(wtkpt) in w_iks
        DO ikpt=1,kpts%nkptf
          DO iband=1,dimension%neigd
            ikpt0 = kpts%bkp(ikpt)
            wl_iks(iband,ikpt) = results%w_iks(iband,ikpt0,jsp) /&
     &                           ( kpts%wtkpt(ikpt0) * kpts%nkptf )
          END DO
        END DO

        !
        ! calculate contribution from valence electrons to the
        ! HF exchange
        CALL timestart("valence exchange calculation")

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        CALL exchange_valence_hf(& 
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     &            nk,kpts,nkpti,nkpt_EIBZ, sym,atoms,hybrid,&
     &            cell, dimension,input,jsp, hybdat, mnobd, lapw,&
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     &            eig_irr,results,parent,pointer_EIBZ,n_q,wl_iks,&
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     &            it,xcpot,&
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     &            noco,nsest,indx_sest,&
     &            mpi,irank2,isize2,comm,&
     &            div_vv,mat_ex)

        DEALLOCATE ( rep_c )
        CALL timestop("valence exchange calculation")

        CALL timestart("core exchange calculation")
        ! do the rest of the calculation only on master
        IF ( irank2 /= 0 ) RETURN

  
        ! calculate contribution from the core states to the HF exchange
        IF ( xcpot%icorr.eq.icorr_hse .OR. xcpot%icorr.eq.icorr_vhse ) THEN
#ifdef CPP_NEVER           
          CALL exchange_vccvHSE(&
     &                 nk,kpts,nkpti,atoms,&
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     &                 hybrid,hybdat,&
     &                 dimension,jsp,&
     &                 lapw,&
     &                 nsymop,nsest,indx_sest,mpi,&
     &                 a_ex,results,&
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     &                 mat_ex%core )
          CALL exchange_ccccHSE(&
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     &                 nk,nkpti,obsolete,atoms,hybdat,&
     &                 ncstd,&
     &                 kpts(:,nk),&
     &                 sym,a_ex,mpi,&
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     &                 results%core )
#endif
          STOP "HSE not implemented in hsfock"
        ELSE
          CALL exchange_vccv1(&
     &                 nk,kpts,nkpti,atoms,&
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     &                 hybrid,hybdat,&
     &                 dimension,jsp,&
     &                 lapw,&
     &                 nsymop,nsest,indx_sest,mpi,&
     &                 a_ex,results,&
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     &                 mat_ex)
          CALL exchange_cccc(&
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     &                 nk,nkpti,atoms,hybdat,&
     &                 ncstd,&
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     &                 sym,kpts,a_ex,mpi,&
     &                 results )
        END IF

        DEALLOCATE( n_q )
        CALL timestop("core exchange calculation")

        CALL timestart("time for performing T^-1*mat_ex*T^-1*")
        !calculate trafo from wavefunctions to APW basis
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        IF( dimension%neigd .lt. hybdat%nbands(nk) ) STOP 'mhsfock: neigd  < nbands(nk) ; &&
     &trafo from wavefunctions to APW requires at least nbands(nk) '
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        ALLOCATE(z(dimension%nbasfcn,dimension%neigd),stat=ok)
        IF( ok .ne. 0 ) STOP 'mhsfock: failure allocation z'
        z = 0
#ifdef CPP_INVERSION
        irecl_z   =  dimension%nbasfcn*dimension%neigd*8
#else
        irecl_z   =  dimension%nbasfcn*dimension%neigd*16
#endif

        OPEN(unit=778,file='z',form='unformatted',access='direct',&
     &       recl=irecl_z)
        READ(778,rec=nk) z
        CLOSE(778)

        !unpack mat_ex
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        ALLOCATE( ex(hybdat%nbands(nk),hybdat%nbands(nk)), stat = ok )
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        IF( ok .ne. 0 ) STOP 'mhsfock: error allocation ex'
        ex = 0

        ic = 0
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        DO i = 1,hybdat%nbands(nk)
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          DO j = 1,i
            ic = ic + 1
            ex(j,i) = mat_ex(ic)
#ifdef CPP_INVERSION
            ex(i,j) = ex(j,i)
#else
            ex(i,j) = conjg(mat_ex(ic))
#endif
          END DO
        END DO


        ! calculate trafo
        ic = lapw%nv(jsp) + atoms%nlotot

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        ALLOCATE( trafo(ic,hybdat%nbands(nk)), stat= ok )
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        IF( ok .ne. 0 ) STOP 'mhsfock: error allocation trafo'
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        trafo  = matmul(olap(:ic,:ic),z(:ic,:hybdat%nbands(nk)))
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        ALLOCATE( invtrafo(hybdat%nbands(nk),ic), stat= ok )
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        IF( ok .ne. 0 ) STOP 'mhsfock: error allocation invtrafo'

#ifdef CPP_INVERSION
        invtrafo = transpose(trafo)
#else
        invtrafo = conjg(transpose(trafo))
#endif

        ALLOCATE( v(ic,ic), stat = ok )
        IF( ok .ne. 0 ) STOP 'mhsfock: error allocation v'

        v = matmul(trafo,matmul(ex,invtrafo))

        DEALLOCATE( mat_ex,ex,trafo,invtrafo,olap )
        CALL timestop("time for performing T^-1*mat_ex*T^-1*")

        !store only lower triangle of v
        ALLOCATE( v_x(dimension%nbasfcn*(dimension%nbasfcn+1)/2), stat = ok )
        IF( ok .ne. 0 ) STOP 'mhsfock: error allocation v_x'
        v_x = 0
        ic  = 0
        DO i=1,lapw%nv(jsp)+atoms%nlotot
          DO j = 1,i
            ic      = ic + 1
            v_x(ic) = v(i,j)
          END DO
        END DO

        CALL symmetrizeh(atoms,&
     &                   kpts%bk(:,nk),dimension,jsp,lapw,gpt,&
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     &                   sym,hybdat%kveclo_eig,&
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     &                   cell,nsymop,psym,&
     &                   v_x )



        IF( input%imix .ge. 10 ) THEN
#ifdef CPP_INVERSION
          irecl_vx = dimension%nbasfcn*(dimension%nbasfcn+1)*4
#else
          irecl_vx = dimension%nbasfcn*(dimension%nbasfcn+1)*8
#endif

          irec = nkpti*(jsp-1) + nk
          OPEN(778,file='vex',form='unformatted',access='direct',&
     &         recl=irecl_vx)
#ifdef CPP_INVERSION
          WRITE(778,rec=irec) v_x
#else
          WRITE(778,rec=irec) v_x
#endif
          CLOSE(778)
        END IF

      ELSE ! not hybrid%l_calhf

        ALLOCATE(z(dimension%nbasfcn,dimension%neigd),stat=ok)
        IF( ok .ne. 0 ) STOP 'mhsfock: failure allocation z'
        z = 0
#ifdef CPP_INVERSION
        irecl_z   =  dimension%nbasfcn*dimension%neigd*8
#else
        irecl_z   =  dimension%nbasfcn*dimension%neigd*16
#endif

        OPEN(unit=778,file='z',form='unformatted',access='direct',&
     &       recl=irecl_z)
        READ(778,rec=nk) z
        CLOSE(778)

        ALLOCATE( v_x(dimension%nbasfcn*(dimension%nbasfcn+1)/2), stat = ok )
        IF( ok .ne. 0 ) STOP 'mhsfock: error allocation v_x'
        v_x = 0
#ifdef CPP_INVERSION
        irecl_vx = dimension%nbasfcn*(dimension%nbasfcn+1)*4
#else
        irecl_vx = dimension%nbasfcn*(dimension%nbasfcn+1)*8
#endif
        irec = nkpti*(jsp-1) + nk
        OPEN(778,file='vex',form='unformatted',access='direct',&
     &       recl=irecl_vx)
        READ(778,rec=irec) v_x
        CLOSE(778)

      END IF ! hybrid%l_calhf

      ! add non-local x-potential to the hamiltonian a
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      IF (hamovlp%l_real) THEN
         hamovlp%a_r = hamovlp%a_r - a_ex*v_x
      ELSE
         hamovlp%a_c = hamovlp%a_c - a_ex*v_x
      ENDIF
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      ! calculate HF energy
      IF( hybrid%l_calhf ) THEN
        WRITE(6,'(A)') new_line('n')//new_line('n')//' ###     '// '        diagonal HF exchange elements (eV)              ###'
        
        WRITE(6,'(A)') new_line('n') // '         k-point      '// 'band       tail      pole     input%total(valence+core)'
        
      END IF
      ic  = lapw%nv(jsp) + atoms%nlotot
      ic1 = ic*(ic+1)/2

#if( !defined CPP_INVERSION )
      v_x(:ic1) = conjg(v_x(:ic1))
#endif

      ! calculate exchange contribution of current k-point nk to total energy (te_hfex)
      ! in the case of a spin-unpolarized calculation the factor 2 is added in eigen_hf.F

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      exch = 0
      DO iband = 1,hybdat%nbands(nk)
         exch(iband,iband) = dotprod(z(:ic,iband),matvec(v_x(:ic1),z(:ic,iband)))
         IF( iband .le. hybdat%nobd(nk) ) THEN
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            results%te_hfex%valence = results%te_hfex%valence -&
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                 &                        a_ex*results%w_iks(iband,nk,jsp)*exch(iband,iband)
         END IF
         IF(hybrid%l_calhf) THEN
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            WRITE(6, '(      ''  ('',F5.3,'','',F5.3,'','',F5.3,'')'',I4,4X,3F10.5)')&
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                 &  kpts%bk(:,nk),iband, (REAL(exch(iband,iband))-div_vv(iband))*(-27.211608),&
                 &  div_vv(iband)*(-27.211608),REAL(exch(iband,iband))*(-27.211608)
         END IF
      END DO
     
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      DEALLOCATE( z,v_x )

      CALL timestop("total time hsfock")

      END SUBROUTINE hsfock


      END MODULE m_hsfock