cdnval.F90 43.4 KB
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MODULE m_cdnval
  use m_juDFT
CONTAINS
  SUBROUTINE cdnval(eig_id, mpi,kpts,jspin,sliceplot,noco, input,banddos,cell,atoms,enpara,stars,&
       vacuum,dimension, sphhar, sym,obsolete, igq_fft,vr, vz, oneD, n_mmp,results, qpw,rhtxy,&
       rho,rht,cdom,cdomvz,cdomvxy,qa21, chmom,clmom)
    !
    !     ***********************************************************
    !         this subroutin is a modified version of cdnval.F.
    !         it calculates a layer charge distribution and an orbital
    !         composition for each state in a film.
    !         this information is written in the  'ek_orbcomp'  file
    !                                    Yu.Koroteev  01.12.2003
    !     ***********************************************************
    !     flapw7 valence density generator
    !                                         c.l.fu
    !     zelec used to calculate ne - 6.12.95 r.pentcheva
    !
    !     changed subroutine to allow parallel writing of vacdos&dosinp
    !     used temporary direct access file 84,tmp_dos to store data used
    !     in cdninf
    !     call of cdninf changed, sympsi is called from cdnval now
    !     look for 'ifdef CPP_MPI' -blocks!               d.wortmann 6.5.99
    !
    !******** ABBREVIATIONS ************************************************
    !     nbands   : number of bands in the energy window
    !     noccbd   : number of occupied bands
    !     slice    : when set to .true. the charge density of a enery range
    !                (slice) or a single state is calculated
    !     e1s,e2s  : (used if slice) energy range for the slice. if both
    !                are set to 0.0 the charge density of the band nr. nnne
    !                is calculated
    !     pallst   : (used if slice) if set to .true. bands above the
    !                Fermi-Energy are taken into account
    !     nnne     : (used if slice) number of the band of which the charge
    !                density is calculated if e1s and e2s are 0.0
    !     kk       : (used if slice) if set to 0 all k-points are used to
    !                calculate the charge density of the slice, otherwise
    !                only k-points kk is taken into account
    !     nslibd   : number of bands in slice
    !     ener     : band energy averaged over all bands and k-points,
    !                wheighted with the l-like charge of each atom type
    !     sqal     : l-like charge of each atom type. sum over all k-points
    !                and bands
    !***********************************************************************
    !
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    USE m_eig66_io,ONLY: write_dos
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    USE m_radfun
    USE m_radflo
    USE m_rhomt
    USE m_rhonmt
    USE m_rhomtlo
    USE m_rhonmtlo
    USE m_mcdinit
    USE m_sphpts
    USE m_points
    USE m_sympsi
    USE m_enpara, ONLY : w_enpara,mix_enpara
    USE m_eparas      ! energy parameters and partial charges
    USE m_qal21       ! off-diagonal part of partial charges
    USE m_abcof
    USE m_topulay
    USE m_nmat        ! calculate density matrix for LDA + U
    USE m_vacden
    USE m_nstm3
    USE m_pwden
    USE m_forcea8
    USE m_forcea12
    USE m_forcea21
    USE m_checkdop    ! check continuity of density on MT radius R
    USE m_int21       ! integrate (spin) off-diagonal radial functions
    USE m_int21lo     ! -"- for u_lo
    USE m_rhomt21     ! calculate (spin) off-diagonal MT-density coeff's
    USE m_rhonmt21    ! -"-                       non-MT-density coeff's
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    USE m_cdnmt       ! calculate the density and orbital moments etc.
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    USE m_orbmom      ! coeffd for orbital moments
    USE m_qmtsl       ! These subroutines divide the input%film into vacuum%layers
    USE m_qintsl      ! (slabs) and intergate the DOS in these vacuum%layers
    USE m_slabdim     ! (mt + interstitial)
    USE m_slabgeom    ! (written by Yu.Koroteev, 2003/2004)
    USE m_orbcomp     ! calculate corbital composition (like p_x,p_y,p_z)
    USE m_Ekwritesl   ! and write to file.
    USE m_abcrot2
    USE m_doswrite
    USE m_cylpts
    USE m_cdnread, ONLY : cdn_read0, cdn_read
#ifdef CPP_MPI
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    USE m_mpi_col_den ! collect density data from parallel nodes
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#endif
    USE m_types
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    USE m_xmlOutput
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    IMPLICIT NONE
    TYPE(t_results),INTENT(INOUT)   :: results
    TYPE(t_mpi),INTENT(IN)   :: mpi
    TYPE(t_dimension),INTENT(IN)   :: dimension
    TYPE(t_oneD),INTENT(IN)   :: oneD
    TYPE(t_enpara),INTENT(INOUT)   :: enpara
    TYPE(t_obsolete),INTENT(IN)   :: obsolete
    TYPE(t_banddos),INTENT(IN)   :: banddos
    TYPE(t_sliceplot),INTENT(IN)   :: sliceplot
    TYPE(t_input),INTENT(IN)   :: input
    TYPE(t_vacuum),INTENT(IN)   :: vacuum
    TYPE(t_noco),INTENT(IN)   :: noco
    TYPE(t_sym),INTENT(IN)   :: sym
    TYPE(t_stars),INTENT(IN)   :: stars
    TYPE(t_cell),INTENT(IN)   :: cell
    TYPE(t_kpts),INTENT(IN)   :: kpts
    TYPE(t_sphhar),INTENT(IN)   :: sphhar
    TYPE(t_atoms),INTENT(IN)   :: atoms
    !     .. Scalar Arguments ..
    INTEGER, INTENT (IN) :: eig_id,jspin

    !     .. Array Arguments ..
    COMPLEX, INTENT(INOUT) :: qpw(stars%n3d,dimension%jspd)
    COMPLEX, INTENT(INOUT) :: rhtxy(vacuum%nmzxyd,oneD%odi%n2d-1,2,dimension%jspd)
    COMPLEX, INTENT(INOUT) :: cdom(stars%n3d)
    COMPLEX, INTENT(INOUT) :: cdomvz(vacuum%nmzd,2)
    COMPLEX, INTENT(INOUT) :: cdomvxy(vacuum%nmzxyd,oneD%odi%n2d-1,2)
    COMPLEX, INTENT(INOUT) :: qa21(atoms%ntypd)
    INTEGER, INTENT (IN) :: igq_fft(0:stars%kq1d*stars%kq2d*stars%kq3d-1)
    REAL, INTENT    (IN) :: vz(vacuum%nmzd,2)
    REAL, INTENT    (IN) :: vr(atoms%jmtd,0:sphhar%nlhd,atoms%ntypd,dimension%jspd)
    REAL, INTENT   (OUT) :: chmom(atoms%ntypd,dimension%jspd),clmom(3,atoms%ntypd,dimension%jspd)
    REAL, INTENT (INOUT) :: rho(atoms%jmtd,0:sphhar%nlhd,atoms%ntypd,dimension%jspd)
    REAL, INTENT (INOUT) :: rht(vacuum%nmzd,2,dimension%jspd)
    COMPLEX, INTENT(INOUT) :: n_mmp(-3:3,-3:3,atoms%n_u)

#ifdef CPP_MPI
    INCLUDE 'mpif.h'
#endif
    !     .. Local Scalars ..
    TYPE(t_lapw):: lapw
    INTEGER :: llpd
    REAL wk,wronk,sign,emcd_lo,emcd_up
    INTEGER i,ie,iv,ivac,j,k,l,l1,lh ,n,ilo,isp,nat,&
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         nbands,noded,nodeu,noccbd,nslibd,na,&
         ikpt,npd ,jsp_start,jsp_end,ispin
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    INTEGER  skip_t,skip_tt
    INTEGER n_size,i_rec,n_rank ,ncored,n_start,n_end,noccbd_l
    COMPLEX,parameter:: czero=(0.0,0.0)
    LOGICAL l_fmpl,l_mcd,l_evp,l_orbcomprot
    !     ...Local Arrays ..
    INTEGER n_bands(0:dimension%neigd),ncore(atoms%ntypd)
    REAL    cartk(3),bkpt(3),xp(3,dimension%nspd),e_mcd(atoms%ntypd,input%jspins,dimension%nstd)
    REAL    ello(atoms%nlod,atoms%ntypd,dimension%jspd),evac(2,dimension%jspd)
    REAL    epar(0:atoms%lmaxd,atoms%ntypd,dimension%jspd),evdu(2,dimension%jspd)
    REAL    eig(dimension%neigd)
    REAL    vz0(2)
    REAL    uuilon(atoms%nlod,atoms%ntypd),duilon(atoms%nlod,atoms%ntypd)
    REAL    ulouilopn(atoms%nlod,atoms%nlod,atoms%ntypd)

    INTEGER, PARAMETER :: n2max_nstm3=13
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    INTEGER nsld,nsl
    !
    INTEGER, ALLOCATABLE :: nmtsl(:,:),nslat(:,:)
    REAL,    ALLOCATABLE :: zsl(:,:),volsl(:)
    REAL,    ALLOCATABLE :: volintsl(:)
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    REAL,    ALLOCATABLE :: qintsl(:,:),qmtsl(:,:)
    REAL,    ALLOCATABLE :: orbcomp(:,:,:),qmtp(:,:)
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    REAL,    ALLOCATABLE :: qis(:,:,:),qvac(:,:,:,:),qvlay(:,:,:,:,:)
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    !-new_sl
    !-dw
    INTEGER, ALLOCATABLE :: gvac1d(:),gvac2d(:) ,kveclo(:)
    INTEGER, ALLOCATABLE :: jsym(:),ksym(:)

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    COMPLEX, ALLOCATABLE :: z_c(:,:)
    REAL,    ALLOCATABLE :: z_r(:,:)
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    REAL,    ALLOCATABLE :: aclo(:,:,:),acnmt(:,:,:,:,:)
    REAL,    ALLOCATABLE :: bclo(:,:,:),bcnmt(:,:,:,:,:)
    REAL,    ALLOCATABLE :: cclo(:,:,:,:),ccnmt(:,:,:,:,:),we(:)
    REAL,    ALLOCATABLE :: f(:,:,:,:),g(:,:,:,:),flo(:,:,:,:)
    REAL,    ALLOCATABLE :: uloulopn(:,:,:,:),uloulopn21(:,:,:)
    REAL,    ALLOCATABLE :: uu(:,:,:),dd(:,:,:),du(:,:,:)
    REAL,    ALLOCATABLE :: uunmt(:,:,:,:),ddnmt(:,:,:,:)
    REAL,    ALLOCATABLE :: dunmt(:,:,:,:),udnmt(:,:,:,:),sqlo(:,:,:)
    REAL,    ALLOCATABLE :: qal(:,:,:,:),sqal(:,:,:),ener(:,:,:)
    REAL,    ALLOCATABLE :: svac(:,:),pvac(:,:),mcd(:,:,:)
    REAL,    ALLOCATABLE :: enerlo(:,:,:),qmat(:,:,:,:)
    COMPLEX, ALLOCATABLE :: acof(:,:,:,:),bcof(:,:,:,:),ccof(:,:,:,:,:)
    COMPLEX, ALLOCATABLE :: acoflo(:,:,:,:),bcoflo(:,:,:,:)
    COMPLEX, ALLOCATABLE :: cveccof(:,:,:,:,:),f_a12(:,:)
    COMPLEX, ALLOCATABLE :: e1cof(:,:,:),e2cof(:,:,:),f_a21(:,:)
    COMPLEX, ALLOCATABLE :: f_b4(:,:),f_b8(:,:)
    COMPLEX, ALLOCATABLE :: aveccof(:,:,:,:),bveccof(:,:,:,:)
    COMPLEX, ALLOCATABLE :: uloulop21(:,:,:)
    COMPLEX, ALLOCATABLE :: uunmt21(:,:,:),ddnmt21(:,:,:)
    COMPLEX, ALLOCATABLE :: dunmt21(:,:,:),udnmt21(:,:,:)
    COMPLEX, ALLOCATABLE :: qstars(:,:,:,:),m_mcd(:,:,:,:)
    TYPE (t_orb),  ALLOCATABLE :: orb(:,:,:,:)
    TYPE (t_orbl), ALLOCATABLE :: orbl(:,:,:,:)
    TYPE (t_orblo),ALLOCATABLE :: orblo(:,:,:,:,:)
    TYPE (t_mt21), ALLOCATABLE :: mt21(:,:)
    TYPE (t_lo21), ALLOCATABLE :: lo21(:,:)
    TYPE (t_usdus):: usdus
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    LOGICAL :: l_real
    l_real=sym%invs.or.noco%l_soc
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    !     ..
    !     ..
    llpd=(atoms%lmaxd*(atoms%lmaxd+3))/2
    !---> l_fmpl is meant as a switch to to a plot of the full magnet.
    !---> density without the atomic sphere approximation for the magnet.
    !---> density. It is not completely implemented (lo's missing).
    l_fmpl = .false.
    IF (noco%l_mperp) THEN
       !--->    when the off-diag. part of the desinsity matrix, i.e. m_x and
       !--->    m_y, is calculated inside the muffin-tins (l_mperp = T), cdnval
       !--->    is called only once. therefore, several spin loops have been
       !--->    added. if l_mperp = F, these loops run only from jspin - jspin.
       jsp_start = 1
       jsp_end   = 2
       ALLOCATE ( mt21(0:atoms%lmaxd,atoms%ntypd),lo21(atoms%nlod,atoms%ntypd) )  ! Deallocation at end of subroutine
       ALLOCATE ( uloulopn21(atoms%nlod,atoms%nlod,atoms%ntypd) )
       ALLOCATE ( uloulop21(atoms%nlod,atoms%nlod,atoms%ntypd) )
       ALLOCATE ( qmat(0:3,atoms%ntypd,dimension%neigd,4) )
       IF (l_fmpl) THEN
          ALLOCATE ( uunmt21((atoms%lmaxd+1)**2,sphhar%nlhd,atoms%ntypd) )
          ALLOCATE ( ddnmt21((atoms%lmaxd+1)**2,sphhar%nlhd,atoms%ntypd) )
          ALLOCATE ( dunmt21((atoms%lmaxd+1)**2,sphhar%nlhd,atoms%ntypd) )
          ALLOCATE ( udnmt21((atoms%lmaxd+1)**2,sphhar%nlhd,atoms%ntypd) )
       ELSE
          ALLOCATE ( uunmt21(1,1,1),ddnmt21(1,1,1) )
          ALLOCATE ( dunmt21(1,1,1),udnmt21(1,1,1) )
       ENDIF
    ELSE
       jsp_start = jspin
       jsp_end   = jspin
       ALLOCATE ( mt21(1,1),lo21(1,1),uunmt21(1,1,1) )
       ALLOCATE ( ddnmt21(1,1,1),dunmt21(1,1,1),udnmt21(1,1,1) )
       ALLOCATE ( uloulopn21(1,1,1),uloulop21(1,1,1),qmat(1,1,1,1) )
    ENDIF
    !
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    !---> if l_mperp = F, these variables are only needed for one spin
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    !---> at a time, otherwise for both spins:
    !
    ALLOCATE ( f(atoms%jmtd,2,0:atoms%lmaxd,jsp_start:jsp_end) )      ! Deallocation before mpi_col_den
    ALLOCATE ( g(atoms%jmtd,2,0:atoms%lmaxd,jsp_start:jsp_end) )
    ALLOCATE (   usdus%us(0:atoms%lmaxd,atoms%ntypd,jsp_start:jsp_end) )
    ALLOCATE (  usdus%uds(0:atoms%lmaxd,atoms%ntypd,jsp_start:jsp_end) )
    ALLOCATE (  usdus%dus(0:atoms%lmaxd,atoms%ntypd,jsp_start:jsp_end) )
    ALLOCATE ( usdus%duds(0:atoms%lmaxd,atoms%ntypd,jsp_start:jsp_end) )
    ALLOCATE ( usdus%ddn(0:atoms%lmaxd,atoms%ntypd,jsp_start:jsp_end) )
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    ALLOCATE ( lapw%k1(dimension%nvd,dimension%jspd),lapw%k2(dimension%nvd,dimension%jspd),lapw%k3(dimension%nvd,dimension%jspd) )
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    ALLOCATE ( jsym(dimension%neigd),ksym(dimension%neigd) )
    ALLOCATE ( gvac1d(dimension%nv2d),gvac2d(dimension%nv2d) )
    ALLOCATE (  usdus%ulos(atoms%nlod,atoms%ntypd,jsp_start:jsp_end) )
    ALLOCATE ( usdus%dulos(atoms%nlod,atoms%ntypd,jsp_start:jsp_end) )
    ALLOCATE ( usdus%uulon(atoms%nlod,atoms%ntypd,jsp_start:jsp_end) )
    ALLOCATE ( usdus%dulon(atoms%nlod,atoms%ntypd,jsp_start:jsp_end) )
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    ALLOCATE ( usdus%uloulopn(atoms%nlod,atoms%nlod,atoms%ntypd,jsp_start:jsp_end) )
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    ALLOCATE ( uu(0:atoms%lmaxd,atoms%ntypd,jsp_start:jsp_end) )
    ALLOCATE ( dd(0:atoms%lmaxd,atoms%ntypd,jsp_start:jsp_end) )
    ALLOCATE ( du(0:atoms%lmaxd,atoms%ntypd,jsp_start:jsp_end) )
    ALLOCATE ( uunmt(0:llpd,sphhar%nlhd,atoms%ntypd,jsp_start:jsp_end) )
    ALLOCATE ( ddnmt(0:llpd,sphhar%nlhd,atoms%ntypd,jsp_start:jsp_end) )
    ALLOCATE ( dunmt(0:llpd,sphhar%nlhd,atoms%ntypd,jsp_start:jsp_end) )
    ALLOCATE ( udnmt(0:llpd,sphhar%nlhd,atoms%ntypd,jsp_start:jsp_end) )
    ALLOCATE ( qal(0:3,atoms%ntypd,dimension%neigd,jsp_start:jsp_end) )
    ALLOCATE ( sqal(0:3,atoms%ntypd,jsp_start:jsp_end) )
    ALLOCATE ( ener(0:3,atoms%ntypd,jsp_start:jsp_end) )
    ALLOCATE (   sqlo(atoms%nlod,atoms%ntypd,jsp_start:jsp_end) )
    ALLOCATE ( enerlo(atoms%nlod,atoms%ntypd,jsp_start:jsp_end) )
    ALLOCATE ( svac(2,jsp_start:jsp_end) )
    ALLOCATE ( pvac(2,jsp_start:jsp_end) )
    ALLOCATE ( qstars(vacuum%nstars,dimension%neigd,vacuum%layerd,2) )
    !
    ! --> Initializations
    !
    uu(:,:,:) = 0.0 ; dd(:,:,:) = 0.0 ; du(:,:,:) = 0.0
    IF (noco%l_mperp) THEN
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       mt21(:,:)%uu = czero ; mt21(:,:)%ud = czero
       mt21(:,:)%du = czero ; mt21(:,:)%dd = czero
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       lo21(:,:)%uulo = czero ; lo21(:,:)%ulou = czero
       lo21(:,:)%dulo = czero ; lo21(:,:)%ulod = czero
       uloulop21(:,:,:) = czero
    ENDIF
    uunmt(:,:,:,:) = 0.0 ; ddnmt(:,:,:,:) = 0.0
    udnmt(:,:,:,:) = 0.0 ; dunmt(:,:,:,:) = 0.0
    IF (l_fmpl) THEN
       IF (.not.noco%l_mperp)  CALL juDFT_error("for fmpl set noco%l_mperp = T!" ,calledby ="cdnval")
       uunmt21(:,:,:) = czero ; ddnmt21(:,:,:) = czero
       udnmt21(:,:,:) = czero ; dunmt21(:,:,:) = czero
    ENDIF
    svac(:,:) = 0.0 ; pvac(:,:) = 0.0
    sqal(:,:,:) = 0.0 ; ener(:,:,:) = 0.0
    !+soc
    IF (noco%l_soc) THEN
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       ALLOCATE ( orb(0:atoms%lmaxd,-atoms%lmaxd:atoms%lmaxd,atoms%ntypd,jsp_start:jsp_end) )
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       ALLOCATE ( orbl(atoms%nlod,-atoms%llod:atoms%llod,atoms%ntypd,jsp_start:jsp_end)     )
       ALLOCATE ( orblo(atoms%nlod,atoms%nlod,-atoms%llod:atoms%llod,atoms%ntypd,jsp_start:jsp_end))
       orb(:,:,:,:)%uu = 0.0 ; orb(:,:,:,:)%dd = 0.0
       orb(:,:,:,:)%uum = czero ; orb(:,:,:,:)%uup = czero
       orb(:,:,:,:)%ddm = czero ; orb(:,:,:,:)%ddp = czero
       orbl(:,:,:,:)%uulo = 0.0 ; orbl(:,:,:,:)%dulo = 0.0
       orbl(:,:,:,:)%uulom = czero ; orbl(:,:,:,:)%uulop = czero
       orbl(:,:,:,:)%dulom = czero ; orbl(:,:,:,:)%dulop = czero
       orblo(:,:,:,:,:)%z = 0.0
       orblo(:,:,:,:,:)%p = czero ; orblo(:,:,:,:,:)%m = czero
    ELSE
       ALLOCATE ( orb(0:0,-atoms%lmaxd:-atoms%lmaxd,1,jsp_start:jsp_end) )
       ALLOCATE ( orbl(1,-atoms%llod:-atoms%llod,1,jsp_start:jsp_end) )
       ALLOCATE ( orblo(1,1,-atoms%llod:-atoms%llod,1,jsp_start:jsp_end) )
    ENDIF
    !+for
    IF (input%l_f) THEN
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       ALLOCATE ( f_a12(3,atoms%ntypd),f_a21(3,atoms%ntypd) )
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       ALLOCATE ( f_b4(3,atoms%ntypd),f_b8(3,atoms%ntypd) )
       f_b4(:,:) = czero  ; f_a12(:,:) = czero
       f_b8(:,:) = czero  ; f_a21(:,:) = czero
    ELSE
       ALLOCATE ( f_b8(1,1) )
    ENDIF
    !
    INQUIRE (file='mcd_inp',exist=l_mcd)
    IF (l_mcd) THEN
       OPEN (23,file='mcd_inp',STATUS='old',FORM='formatted')
       READ (23,*) emcd_lo,emcd_up
       CLOSE (23)
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       ALLOCATE ( m_mcd(dimension%nstd,(3+1)**2,3*atoms%ntypd,2) )
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       ALLOCATE ( mcd(3*atoms%ntypd,dimension%nstd,dimension%neigd) )
       IF (.not.banddos%dos) WRITE (*,*) 'For mcd-spectra set banddos%dos=T!'
    ELSE
       ALLOCATE ( m_mcd(1,1,1,1),mcd(1,1,1) )
    ENDIF
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    ALLOCATE ( kveclo(atoms%nlotot) )

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    IF (mpi%irank==0) THEN
       WRITE (6,FMT=8000) jspin
       WRITE (16,FMT=8000) jspin
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       CALL openXMLElementPoly('mtCharges',(/'spin'/),(/jspin/))
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    END IF
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8000 FORMAT (/,/,10x,'valence density: spin=',i2)

    CALL cdn_read0(&
         eig_id,&
         mpi%irank,mpi%isize,jspin,dimension%jspd,&
         noco%l_noco,&
         ello,evac,epar,bkpt,wk,n_bands,n_size)!keep

    !+lo
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    !---> if local orbitals are used, the eigenvector has a higher
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    !---> dimension then nvd
    ALLOCATE ( aclo(atoms%nlod,atoms%ntypd,jsp_start:jsp_end), &
         bclo(atoms%nlod,atoms%ntypd,jsp_start:jsp_end),&
         cclo(atoms%nlod,atoms%nlod,atoms%ntypd,jsp_start:jsp_end),&
         acnmt(0:atoms%lmaxd,atoms%nlod,sphhar%nlhd,atoms%ntypd,jsp_start:jsp_end), &
         bcnmt(0:atoms%lmaxd,atoms%nlod,sphhar%nlhd,atoms%ntypd,jsp_start:jsp_end), &
         ccnmt(atoms%nlod,atoms%nlod,sphhar%nlhd,atoms%ntypd,jsp_start:jsp_end) )
    aclo(:,:,:) = 0.0 ; bclo(:,:,:) = 0.0 ; ccnmt(:,:,:,:,:) = 0.0
    acnmt(:,:,:,:,:)=0.0 ; bcnmt(:,:,:,:,:)=0.0 ; cclo(:,:,:,:)=0.0

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    ALLOCATE ( qis(dimension%neigd,kpts%nkptd,dimension%jspd), &
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         qvac(dimension%neigd,2,kpts%nkptd,dimension%jspd), &
         qvlay(dimension%neigd,vacuum%layerd,2,kpts%nkptd,dimension%jspd) )
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    qvac(:,:,:,:)=0.0 ;  qvlay(:,:,:,:,:)=0.0

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    skip_tt = dot_product(enpara%skiplo(:atoms%ntype,jspin),atoms%neq(:atoms%ntype))
    IF (noco%l_soc.OR.noco%l_noco)  skip_tt = 2 * skip_tt
    !-lo
    !---> set up l-dependent m.t. wavefunctions
    na = 1
    ncored = 0

    ALLOCATE ( flo(atoms%jmtd,2,atoms%nlod,dimension%jspd) )
    DO  n = 1,atoms%ntype
       IF (input%cdinf.AND.mpi%irank==0) WRITE (6,FMT=8001) n
       DO  l = 0,atoms%lmax(n)
          DO ispin = jsp_start,jsp_end
             CALL radfun(&
                  l,n,ispin,epar(l,n,ispin),vr(1,0,n,ispin),atoms,&
                  f(1,1,l,ispin),g(1,1,l,ispin),usdus,&
                  nodeu,noded,wronk)
             IF (input%cdinf.AND.mpi%irank==0) WRITE (6,FMT=8002) l,&
                  epar(l,n,ispin),usdus%us(l,n,ispin),usdus%dus(l,n,ispin),nodeu,&
                  usdus%uds(l,n,ispin),usdus%duds(l,n,ispin),noded,usdus%ddn(l,n,ispin),&
                  wronk
379
          END DO
380 381 382 383 384 385
          IF (noco%l_mperp) THEN
             CALL int_21(&
                  f,g,atoms,n,l,&
                  mt21(l,n)%uun,mt21(l,n)%udn,&
                  mt21(l,n)%dun,mt21(l,n)%ddn)
          END IF
386 387 388 389 390 391 392 393 394 395 396 397 398 399 400
       END DO
       IF (l_mcd) THEN
          CALL mcd_init(&
               atoms,input,dimension,&
               vr(:,0,:,:),g,f,emcd_up,emcd_lo,n,jspin,&
               ncore,e_mcd,m_mcd)
          ncored = max(ncore(n),ncored)
       END IF
       !
       !--->   generate the extra wavefunctions for the local orbitals,
       !--->   if there are any.
       !
       IF ( atoms%nlo(n) > 0 ) THEN
          DO ispin = jsp_start,jsp_end
             CALL radflo(atoms,n,ispin, ello(1,1,ispin),vr(:,0,n,ispin), f(1,1,0,ispin),&
401
                  g(1,1,0,ispin),mpi, usdus, uuilon,duilon,ulouilopn, flo(:,:,:,ispin))
402 403 404 405 406 407
          END DO
       END IF

       DO ilo = 1, atoms%nlo(n)
          IF (noco%l_mperp) THEN
             CALL int_21lo(f,g,atoms,n, flo,ilo,&
408 409 410
                  lo21(ilo,n)%uulon,lo21(ilo,n)%dulon,&
                  lo21(ilo,n)%uloun,lo21(ilo,n)%ulodn,&
                  uloulopn21(1,1,n))
411 412 413 414 415 416 417
          END IF
       END DO

       na = na + atoms%neq(n)
    END DO
    DEALLOCATE (flo)
8001 FORMAT (1x,/,/,' wavefunction parameters for atom type',i3,':',/,&
418 419 420 421
         t32,'radial function',t79,'energy derivative',/,t3,'l',t8,&
         'energy',t26,'value',t39,'derivative',t53,'nodes',t68,&
         'value',t81,'derivative',t95,'nodes',t107,'norm',t119,&
         'wronskian')
422 423 424
8002 FORMAT (i3,f10.5,2 (5x,1p,2e16.7,i5),1p,2e16.7)

    IF (input%film) vz0(:) = vz(vacuum%nmz,:)
425
    nsld=1
426 427 428 429 430 431 432 433
    !+q_sl
    IF ((banddos%ndir.EQ.-3).AND.banddos%dos) THEN
       IF (oneD%odi%d1)  CALL juDFT_error("layer-resolved feature does not work with 1D",calledby ="cdnval")
       CALL slab_dim(atoms, nsld)
       ALLOCATE ( nmtsl(atoms%ntypd,nsld),nslat(atoms%natd,nsld) )
       ALLOCATE ( zsl(2,nsld),volsl(nsld) )
       ALLOCATE ( volintsl(nsld) )
       CALL slabgeom(&
434 435
            atoms,cell,nsld,&
            nsl,zsl,nmtsl,nslat,volsl,volintsl)
436 437 438 439 440 441

       ALLOCATE ( qintsl(nsld,dimension%neigd))
       ALLOCATE ( qmtsl(nsld,dimension%neigd))
       ALLOCATE ( orbcomp(dimension%neigd,23,atoms%natd) )
       ALLOCATE ( qmtp(dimension%neigd,atoms%natd) )
       IF (.NOT.input%film) qvac(:,:,:,jspin) = 0.0
442 443 444
    ELSE
       ALLOCATE(nmtsl(1,1),nslat(1,1),zsl(1,1),volsl(1),volintsl(1))
       ALLOCATE(qintsl(1,1),qmtsl(1,1),orbcomp(1,1,1),qmtp(1,1))
445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482
    END IF
    !-q_sl
    !
    !-->   loop over k-points: each can be a separate task
    !
    IF (kpts%nkpt < mpi%isize) THEN
       l_evp = .true.
       IF (l_mcd) THEN
          mcd(:,:,:) = 0.0
       ENDIF
       ener(:,:,:) = 0.0
       sqal(:,:,:) = 0.0
       qal(:,:,:,:) = 0.0
       enerlo(:,:,:) = 0.0
       sqlo(:,:,:) = 0.0
    ELSE
       l_evp = .false.
    END IF
    ALLOCATE ( we(dimension%neigd) )
    i_rec = 0 ; n_rank = 0
    DO ikpt = 1,kpts%nkpt
       i_rec = i_rec + 1
       IF ((mod(i_rec-1,mpi%isize).EQ.mpi%irank).OR.l_evp) THEN
          !-t3e
          we=0.0
          !--->    determine number of occupied bands and set weights (we)
          noccbd = 0
          DO i = 1,dimension%neigd ! nbands
             we(i) = results%w_iks(n_bands(n_rank)+i,ikpt,jspin)
             IF (noco%l_noco) we(i) = results%w_iks(i,ikpt,1)
             IF ((we(i).GE.1.e-8).OR.input%pallst) THEN
                noccbd = noccbd + 1
             ELSE
                we(i)=0.0
             END IF
          END DO
          ! uncomment this so that cdinf plots works for all states
          ! noccbd = neigd
483 484

          !
485
          ! -> Gu test: distribute ev's among the processors...
486
          !
487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512
          skip_t = skip_tt
          IF (l_evp.AND.(mpi%isize.GT.1)) THEN
             IF (banddos%dos) THEN
                noccbd_l = CEILING( real(n_bands(1)) / mpi%isize )
                n_start = mpi%irank*noccbd_l + 1
                n_end   = min( (mpi%irank+1)*noccbd_l , n_bands(1) )
             ELSE
                noccbd_l = CEILING( real(noccbd) / mpi%isize )
                n_start = mpi%irank*noccbd_l + 1
                n_end   = min( (mpi%irank+1)*noccbd_l , noccbd )
             END IF
             noccbd = n_end - n_start + 1
             IF (noccbd<1) THEN
                noccbd=0
             ELSE
                we(1:noccbd) = we(n_start:n_end)
             END IF
             IF (n_start > skip_tt) THEN
                skip_t  = 0
             END IF
             IF (n_end <= skip_tt) THEN
                skip_t  = noccbd
             END IF
             IF ((n_start <= skip_tt).AND.(n_end > skip_tt)) THEN
                skip_t  = mod(skip_tt,noccbd)
             END IF
513
          ELSE
514 515 516 517 518 519 520 521 522 523
             n_start = 1
             IF (banddos%dos) THEN
                noccbd_l = n_bands(1)
                n_end    = n_bands(1)
                noccbd   = n_bands(1)
             ELSE
                noccbd_l = noccbd
                n_end    = noccbd
             END IF
          END IF
524 525 526 527 528 529 530 531 532 533 534 535 536
          IF (l_real) THEN
             IF (.NOT.ALLOCATED(z_r)) ALLOCATE (z_r(dimension%nbasfcn,dimension%neigd))
             z_r = 0
             CALL cdn_read(&
               eig_id,dimension%nvd,dimension%jspd,mpi%irank,mpi%isize,&
               ikpt,jspin,dimension%nbasfcn,noco%l_ss,noco%l_noco,&
               noccbd,n_start,n_end,&
               lapw%nmat,lapw%nv,ello,evdu,epar,kveclo,&
               lapw%k1,lapw%k2,lapw%k3,bkpt,wk,nbands,eig,z_r)
          ELSE
             IF (.NOT.ALLOCATED(z_c)) ALLOCATE (z_c(dimension%nbasfcn,dimension%neigd))
             z_c = 0
             CALL cdn_read(&
537 538 539 540
               eig_id,dimension%nvd,dimension%jspd,mpi%irank,mpi%isize,&
               ikpt,jspin,dimension%nbasfcn,noco%l_ss,noco%l_noco,&
               noccbd,n_start,n_end,&
               lapw%nmat,lapw%nv,ello,evdu,epar,kveclo,&
541 542
               lapw%k1,lapw%k2,lapw%k3,bkpt,wk,nbands,eig,z_c)
          endif
543 544 545 546 547 548
          !IF (l_evp.AND.(isize.GT.1)) THEN
          !  eig(1:noccbd) = eig(n_start:n_end)
          !ENDIF
          !
          IF (vacuum%nstm.EQ.3.AND.input%film) THEN
             CALL nstm3(&
549 550 551 552 553
                  sym,atoms,vacuum,stars,ikpt,lapw%nv(jspin),&
                  input,jspin,kpts,&
                  cell,wk,lapw%k1(:,jspin),lapw%k2(:,jspin),&
                  evac(1,jspin),vz,vz0,&
                  gvac1d,gvac2d)
554
          END IF
555

556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577
          IF (noccbd.EQ.0) GO TO 199
          !
          !--->    if slice, only a certain bands are taken into account
          !--->    in order to do this the coresponding eigenvalues, eigenvectors
          !--->    and weights have to be copied to the beginning of the arrays
          !--->    eig, z and we and the number of occupied bands (noccbd) has to
          !--->    changed
          IF (sliceplot%slice) THEN
             IF (mpi%irank==0) WRITE (16,FMT=*) 'NNNE',sliceplot%nnne
             IF (mpi%irank==0) WRITE (16,FMT=*) 'sliceplot%kk',sliceplot%kk
             nslibd = 0
             IF (input%pallst) we(:nbands) = wk
             IF (sliceplot%kk.EQ.0) THEN
                IF (mpi%irank==0) THEN
                   WRITE (16,FMT='(a)') 'ALL K-POINTS ARE TAKEN IN SLICE'
                   WRITE (16,FMT='(a,i2)') ' sliceplot%slice: k-point nr.',ikpt
                END IF
                DO i = 1,nbands
                   IF (eig(i).GE.sliceplot%e1s .AND. eig(i).LE.sliceplot%e2s) THEN
                      nslibd = nslibd + 1
                      eig(nslibd) = eig(i)
                      we(nslibd) = we(i)
578 579 580 581 582
                      if (l_real) THEN
                         z_r(:,nslibd) = z_r(:,i)
                      else
                         z_c(:,nslibd) = z_c(:,i)
                      endif
583 584 585 586 587 588 589
                   END IF
                END DO
                IF (mpi%irank==0) WRITE (16,'(a,i3)') ' eigenvalues in sliceplot%slice:',nslibd
             ELSE IF (sliceplot%kk.EQ.ikpt) THEN
                IF (mpi%irank==0) WRITE (16,FMT='(a,i2)') ' sliceplot%slice: k-point nr.',ikpt
                IF ((sliceplot%e1s.EQ.0.0) .AND. (sliceplot%e2s.EQ.0.0)) THEN
                   IF (mpi%irank==0) WRITE (16,FMT='(a,i5,f10.5)') 'slice: eigenvalue nr.',&
590
                        sliceplot%nnne,eig(sliceplot%nnne)
591 592 593
                   nslibd = nslibd + 1
                   eig(nslibd) = eig(sliceplot%nnne)
                   we(nslibd) = we(sliceplot%nnne)
594 595 596 597 598
                   if (l_real) Then
                      z_r(:,nslibd) = z_r(:,sliceplot%nnne)
                   else
                      z_c(:,nslibd) = z_c(:,sliceplot%nnne)
                   endif
599 600 601
                ELSE
                   DO i = 1,nbands
                      IF (eig(i).GE.sliceplot%e1s .AND. eig(i).LE.sliceplot%e2s) THEN
602
                         nslibd = nslibd + 1
603 604
                         eig(nslibd) = eig(i)
                         we(nslibd) = we(i)
605 606 607 608 609
                         if (l_real) THEN
                            z_r(:,nslibd) = z_r(:,i)
                         else
                            z_c(:,nslibd) = z_c(:,i)
                         endif
610
                      END IF
611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633
                   END DO
                   IF (mpi%irank==0) WRITE (16,FMT='(a,i3)')' eigenvalues in sliceplot%slice:',nslibd
                END IF
             END IF
             noccbd = nslibd
             IF (nslibd.EQ.0) GO TO 199 !200
          END IF ! sliceplot%slice

          !--->    in normal iterations the charge density of the unoccupied
          !--->    does not need to be calculated (in pwden, vacden and abcof)
          IF (banddos%dos.AND. .NOT.(l_evp.AND.(mpi%isize.GT.1)) ) THEN
             noccbd=nbands
          END IF
          !     ----> add in spin-doubling factor
          we(:noccbd) = 2.*we(:noccbd)/input%jspins

          !---> pk non-collinear
          !--->    valence density in the interstitial and vacuum region
          !--->    has to be called only once (if jspin=1) in the non-collinear
          !--->    case
          !     ----> valence density in the interstitial region
          IF (.NOT.((jspin.EQ.2) .AND. noco%l_noco)) THEN
             CALL timestart("cdnval: pwden")
634 635
             CALL pwden(stars,kpts,banddos,oneD, input,mpi,noco,cell,atoms,sym,ikpt,&
                  jspin,lapw,noccbd,igq_fft,we, eig,bkpt,qpw,cdom,qis,results%force,f_b8,z_r,z_c,l_real)
636 637 638 639 640 641 642 643
             CALL timestop("cdnval: pwden")
          END IF
          !+new
          !--->    charge of each valence state in this k-point of the SBZ
          !--->    in the layer interstitial region of the film
          !
          IF (banddos%dos.AND.(banddos%ndir.EQ.-3))  THEN
             IF (.NOT.((jspin.EQ.2) .AND. noco%l_noco)) THEN
644 645 646 647
                CALL q_int_sl(jspin,stars,atoms,sym, volsl,volintsl,&
                     cell,noccbd,lapw, nsl,zsl,nmtsl,oneD, qintsl(:,:),z_r,z_c,l_real)
               
      !
648 649 650 651 652 653 654
             END IF
          END IF
          !-new c
          !--->    valence density in the vacuum region
          IF (input%film) THEN
             IF (.NOT.((jspin.EQ.2) .AND. noco%l_noco)) THEN
                CALL timestart("cdnval: vacden")
655 656 657
                CALL vacden(vacuum,dimension,stars,oneD, kpts,input, cell,atoms,noco,banddos,&
                        gvac1d,gvac2d, we,ikpt,jspin,vz,vz0, noccbd,bkpt,lapw, evac,eig,&
                        rhtxy,rht,qvac,qvlay, qstars,cdomvz,cdomvxy,z_r,z_c,l_real)
658 659 660 661 662 663 664 665 666 667 668
                CALL timestop("cdnval: vacden")
             END IF
             !--->       perform Brillouin zone integration and summation over the
             !--->       bands in order to determine the vacuum energy parameters.
             DO ispin = jsp_start,jsp_end
                DO ivac = 1,vacuum%nvac
                   pvac(ivac,ispin)=pvac(ivac,ispin)+dot_product(eig(:noccbd)*qvac(:noccbd,ivac,ikpt,ispin),we(:noccbd))
                   svac(ivac,ispin)=svac(ivac,ispin)+dot_product(qvac(:noccbd,ivac,ikpt,ispin),we(:noccbd))
                END DO
             END DO
          END IF
669

670 671 672 673
          !--->    valence density in the atomic spheres
          !--->    construct a(tilta) and b(tilta)
          IF (noco%l_mperp) THEN
             ALLOCATE ( acof(noccbd,0:dimension%lmd,atoms%natd,dimension%jspd),&
674 675 676
                                ! Deallocated before call to sympsi
                  bcof(noccbd,0:dimension%lmd,atoms%natd,dimension%jspd),                &
                  ccof(-atoms%llod:atoms%llod,noccbd,atoms%nlod,atoms%natd,dimension%jspd) )
677 678
          ELSE
             ALLOCATE ( acof(noccbd,0:dimension%lmd,atoms%natd,jspin:jspin),&
679 680
                  bcof(noccbd,0:dimension%lmd,atoms%natd,jspin:jspin),&
                  ccof(-atoms%llod:atoms%llod,noccbd,atoms%nlod,atoms%natd,jspin:jspin) )
681 682 683 684 685 686
          END IF

          DO ispin = jsp_start,jsp_end
             IF (input%l_f) THEN
                CALL timestart("cdnval: to_pulay")
                ALLOCATE (e1cof(noccbd,0:atoms%lmaxd*(atoms%lmaxd+2),atoms%natd),&
687 688 689 690 691 692 693
                                ! Deallocated after call to force_a21
                     e2cof(noccbd,0:atoms%lmaxd*(atoms%lmaxd+2),atoms%natd),&
                     acoflo(-atoms%llod:atoms%llod,noccbd,atoms%nlod,atoms%natd),&
                     bcoflo(-atoms%llod:atoms%llod,noccbd,atoms%nlod,atoms%natd),&
                     aveccof(3,noccbd,0:atoms%lmaxd*(atoms%lmaxd+2),atoms%natd),&
                     bveccof(3,noccbd,0:atoms%lmaxd*(atoms%lmaxd+2),atoms%natd),&
                     cveccof(3,-atoms%llod:atoms%llod,noccbd,atoms%nlod,atoms%natd) )
694 695 696
                CALL to_pulay(input,atoms,noccbd,sym, lapw, noco,cell,bkpt,noccbd,eig,usdus,&
                        kveclo,ispin,oneD, acof(:,0:,:,ispin),bcof(:,0:,:,ispin),&
                        e1cof,e2cof,aveccof,bveccof, ccof(-atoms%llod,1,1,1,ispin),acoflo,bcoflo,cveccof,z_r,z_c,l_real)
697 698 699 700
                CALL timestop("cdnval: to_pulay")

             ELSE
                CALL timestart("cdnval: abcof")
701 702
                CALL abcof(input,atoms,noccbd,sym, cell, bkpt,lapw,noccbd,usdus, noco,ispin,kveclo,oneD,&
                     acof(:,0:,:,ispin),bcof(:,0:,:,ispin),ccof(-atoms%llod:,:,:,:,ispin),z_r,z_c,l_real)
703
                CALL timestop("cdnval: abcof")
704

705
             END IF
706

707 708
             IF (atoms%n_u.GT.0) THEN
                CALL n_mat(atoms,sym,noccbd,usdus,ispin,we, acof(:,0:,:,ispin),bcof(:,0:,:,ispin),&
709
                     ccof(-atoms%llod:,:,:,:,ispin), n_mmp)
710 711 712 713 714 715 716 717
             END IF
             !
             !--->       perform Brillouin zone integration and summation over the
             !--->       bands in order to determine the energy parameters for each
             !--->       atom and angular momentum
             !
             IF (.not.sliceplot%slice) THEN
                CALL eparas(ispin,atoms,noccbd,mpi,ikpt,noccbd,we,eig,ccof,&
718 719 720 721 722
                     skip_t,l_evp,acof(:,0:,:,ispin),bcof(:,0:,:,ispin),usdus,&
                     ncore,l_mcd,m_mcd,&
                     enerlo(1,1,ispin),sqlo(1,1,ispin),&
                     ener(0,1,ispin),sqal(0,1,ispin),&
                     qal(0:,:,:,ispin),mcd)
723 724 725

                IF (noco%l_mperp.AND.(ispin == jsp_end)) THEN
                   CALL qal_21(atoms, input,noccbd,we,ccof,&
726 727
                        noco,acof,bcof,mt21,lo21,uloulopn21,&
                        qal,qmat)
728 729 730 731 732 733 734 735 736
                END IF
             END IF
             !
             !+new
             !--->    layer charge of each valence state in this k-point of the SBZ
             !--->    from the mt-sphere region of the film
             !
             IF (banddos%dos.AND.(banddos%ndir.EQ.-3))  THEN
                CALL q_mt_sl(ispin, atoms,noccbd,nsld, ikpt,noccbd,ccof(-atoms%llod,1,1,1,ispin),&
737 738
                     skip_t,noccbd, acof(:,0:,:,ispin),bcof(:,0:,:,ispin),usdus,&
                     nmtsl,nsl, qmtsl(:,:))
739 740 741 742

                INQUIRE (file='orbcomprot',exist=l_orbcomprot)
                IF (l_orbcomprot) THEN                           ! rotate ab-coeffs
                   CALL abcrot2(atoms, noccbd,&
743 744
                        acof(:,0:,:,ispin),bcof(:,0:,:,ispin),&
                        ccof(-atoms%llod:,:,:,:,ispin))
745 746 747 748 749 750 751 752 753
                END IF

                CALL orb_comp(ispin,noccbd,atoms,noccbd,usdus,acof(1:,0:,1:,ispin),bcof(1:,0:,1:,ispin),&
                     ccof(-atoms%llod:,1:,1:,1:,ispin), orbcomp, qmtp)
             END IF
             !-new
             !--->          set up coefficients for the spherical and
             CALL timestart("cdnval: rhomt")
             CALL rhomt(atoms,we,noccbd, acof(:,0:,:,ispin),bcof(:,0:,:,ispin),&
754
                  uu(0:,:,ispin),dd(0:,:,ispin),du(0:,:,ispin))
755 756 757 758
             CALL timestop("cdnval: rhomt")
             !+soc
             IF (noco%l_soc) THEN
                CALL orbmom(atoms,noccbd, we,acof(:,0:,:,ispin),bcof(:,0:,:,ispin),&
759 760
                     ccof(-atoms%llod:,:,:,:,ispin), orb(0:,-atoms%lmaxd:,:,ispin),orbl(:,-atoms%llod:,:,ispin),&
                     orblo(:,:,-atoms%llod:,:,ispin) )
761 762 763 764 765
             END IF
             !     -soc
             !--->          non-spherical m.t. density
             CALL timestart("cdnval: rhonmt")
             CALL rhonmt(atoms,sphhar, we,noccbd,sym, acof(:,0:,:,ispin),bcof(:,0:,:,ispin),&
766
                  uunmt(0:,:,:,ispin),ddnmt(0:,:,:,ispin), udnmt(0:,:,:,ispin),dunmt(0:,:,:,ispin))
767 768 769 770 771 772 773
             CALL timestop("cdnval: rhonmt")

             !--->          set up coefficients of the local orbitals and the
             !--->          flapw - lo cross terms for the spherical and
             !--->          non-spherical mt density
             CALL timestart("cdnval: rho(n)mtlo")
             CALL rhomtlo(atoms,&
774 775 776 777
                  noccbd,we,acof(:,0:,:,ispin),bcof(:,0:,:,ispin),&
                  ccof(-atoms%llod:,:,:,:,ispin),&
                  aclo(:,:,ispin),bclo(:,:,ispin),cclo(:,:,:,ispin))
             !
778
             CALL rhonmtlo(&
779 780 781 782 783
                  atoms,sphhar,&
                  noccbd,we,acof(:,0:,:,ispin),&
                  bcof(:,0:,:,ispin),ccof(-atoms%llod:,:,:,:,ispin),&
                  acnmt(0:,:,:,:,ispin),bcnmt(0:,:,:,:,ispin),&
                  ccnmt(:,:,:,:,ispin))
784 785 786 787
             CALL timestop("cdnval: rho(n)mtlo")

             IF (input%l_f) THEN
                CALL timestart("cdnval: force_a12/21")
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                IF (.not.input%l_useapw) THEN
                   CALL force_a12(atoms,noccbd,sym, dimension,cell,oneD,&
                        we,ispin,noccbd,usdus,acof(:,0:,:,ispin),&
                        bcof(:,0:,:,ispin),e1cof,e2cof, acoflo,bcoflo, results,f_a12)
                ENDIF
                CALL force_a21(input,atoms,dimension,noccbd,sym,&
                     oneD,cell,we,ispin,epar(0:,:,ispin),noccbd,eig,usdus,acof(:,0:,:,ispin),&
                     bcof(:,0:,:,ispin),ccof(-atoms%llod:,:,:,:,ispin), aveccof,bveccof,cveccof,&
                     results,f_a21,f_b4)
797 798 799 800 801 802 803 804 805

                DEALLOCATE (e1cof,e2cof,aveccof,bveccof)
                DEALLOCATE (acoflo,bcoflo,cveccof)
                CALL timestop("cdnval: force_a12/21")
             END IF
          END DO !--->    end loop over ispin

          IF (noco%l_mperp) THEN
             CALL rhomt21(atoms, we,noccbd,acof,bcof, ccof,&
806
                  mt21,lo21,uloulop21)
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             IF (l_fmpl) THEN
                CALL rhonmt21(atoms,llpd,sphhar, we,noccbd,sym, acof,bcof,&
809
                     uunmt21,ddnmt21,udnmt21,dunmt21)
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             END IF
          END IF

          DEALLOCATE (acof,bcof,ccof)
814
          !
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199       CONTINUE
          IF ((banddos%dos .OR. banddos%vacdos .OR. input%cdinf)  ) THEN
             CALL timestart("cdnval: write_info")
             !
             !--->    calculate charge distribution of each state (l-character ...)
             !--->    and write the information to the files dosinp and vacdos
             !--->    for dos and bandstructure plots
             !

             !--dw    parallel writing of vacdos,dosinp....
             !        write data to direct access file first, write to formated file later by PE 0 only!
             !--dw    since z is no longer an argument of cdninf sympsi has to be called here!
             !
             cartk=matmul(bkpt,cell%bmat)
             IF (banddos%ndir.GT.0) THEN
                CALL sympsi(bkpt,lapw%nv(jspin),lapw%k1(:,jspin),lapw%k2(:,jspin),&
831
                     lapw%k3(:,jspin),sym,dimension,nbands,cell,eig,noco, ksym,jsym,z_r,z_c,l_real)
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             END IF
             !
             !--dw   now write k-point data to tmp_dos
             !
             CALL write_dos(eig_id,ikpt,jspin,qal(:,:,:,jspin),qvac(:,:,ikpt,jspin),qis(:,ikpt,jspin),&
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                  qvlay(:,:,:,ikpt,jspin),qstars,ksym,jsym,mcd,qintsl,&
                  qmtsl(:,:),qmtp(:,:),orbcomp)

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             CALL timestop("cdnval: write_info")
             !-new_sl
          END IF

          !--->  end of loop over PE's
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          IF (l_real) THEN
             DEALLOCATE (z_r)
else
 DEALLOCATE (z_c)
endif
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       END IF ! --> end "IF ((mod(i_rec-1,mpi%isize).EQ.mpi%irank).OR.l_evp) THEN"
    END DO !---> end of k-point loop
    DEALLOCATE (we,f,g,usdus%us,usdus%dus,usdus%duds,usdus%uds,usdus%ddn)
    !+t3e
854
#ifdef CPP_MPI
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    CALL timestart("cdnval: mpi_col_den")
    DO ispin = jsp_start,jsp_end
       CALL mpi_col_den(mpi,sphhar,atoms,oneD,stars,vacuum,&
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            input,noco,l_fmpl,ispin,llpd, rhtxy(1,1,1,ispin),&
            rht(1,1,ispin),qpw(1,ispin), ener(0,1,ispin),sqal(0,1,ispin),&
            results,svac(1,ispin),pvac(1,ispin),uu(0,1,ispin),&
            dd(0,1,ispin),du(0,1,ispin),uunmt(0,1,1,ispin),ddnmt(0,1,1,ispin),&
            udnmt(0,1,1,ispin),dunmt(0,1,1,ispin),sqlo(1,1,ispin),&
            aclo(1,1,ispin),bclo(1,1,ispin),cclo(1,1,1,ispin),&
            acnmt(0,1,1,1,ispin),bcnmt(0,1,1,1,ispin),&
            ccnmt(1,1,1,1,ispin),enerlo(1,1,ispin),&
            orb(0,-atoms%lmaxd,1,ispin),orbl(1,-atoms%llod,1,ispin),&
            orblo(1,1,-atoms%llod,1,ispin),mt21,lo21,uloulop21,&
            uunmt21,ddnmt21,udnmt21,dunmt21,cdom,cdomvz,cdomvxy,n_mmp)
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    END DO
    CALL timestop("cdnval: mpi_col_den")
871
#endif
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    IF (((jspin.eq.input%jspins).OR.noco%l_mperp) .AND. (banddos%dos.or.banddos%vacdos.or.input%cdinf) ) THEN
       CALL timestart("cdnval: dos")
       IF (mpi%irank==0) THEN
          CALL doswrite(&
876 877 878 879 880 881
               eig_id,dimension,kpts,atoms,vacuum,&
               input,banddos,&
               sliceplot,noco,sym,&
               cell,&
               l_mcd,ncored,ncore,e_mcd,&
               results%ef,nsld,oneD)
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          IF (banddos%dos.AND.(banddos%ndir.EQ.-3)) THEN
             CALL Ek_write_sl(&
884 885 886 887
                  eig_id,dimension,kpts,atoms,vacuum,&
                  nsld,input,jspin,&
                  sym,cell,&
                  nsl,nslat)
888 889
          END IF
       END IF
890
#ifdef CPP_MPI                
891
       CALL MPI_BARRIER(mpi%mpi_comm,ie)
892
#endif
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       CALL timestop("cdnval: dos")
    END IF

    IF (mpi%irank==0) THEN
       CALL cdnmt(&
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            dimension%jspd,atoms,sphhar,llpd,&
            noco,l_fmpl,jsp_start,jsp_end,&
            epar,ello,vr(:,0,:,:),uu,du,dd,uunmt,udnmt,dunmt,ddnmt,&
            usdus,usdus%uloulopn,aclo,bclo,cclo,acnmt,bcnmt,ccnmt,&
            orb,orbl,orblo,mt21,lo21,uloulopn21,uloulop21,&
            uunmt21,ddnmt21,udnmt21,dunmt21,&
            chmom,clmom,&
            qa21,rho)
906 907 908 909 910

       DO ispin = jsp_start,jsp_end
          WRITE (6,*) 'Energy Parameters for spin:',ispin
          IF (.not.sliceplot%slice) THEN
             CALL mix_enpara(&
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                  ispin,atoms,vacuum,obsolete,input,&
                  enpara,&
                  vr(:,0,:,:),vz,pvac(1,ispin),&
                  svac(1,ispin),&
                  ener(0,1,ispin),sqal(0,1,ispin),&
                  enerlo(1,1,ispin),&
                  sqlo(1,1,ispin))
918
             CALL w_enpara(&
919 920
                  atoms,jspin,input%film,&
                  enpara,16)
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          END IF

          !--->      check continuity of charge density
          IF (input%cdinf) THEN
             CALL timestart("cdnval: cdninf-stuff")

             WRITE (6,FMT=8210) ispin
8210         FORMAT (/,5x,'check continuity of cdn for spin=',i2)
             IF (input%film .AND. .NOT.oneD%odi%d1) THEN
                !--->             vacuum boundaries
                npd = min(dimension%nspd,25)
                CALL points(xp,npd)
                DO ivac = 1,vacuum%nvac
                   sign = 3. - 2.*ivac
                   DO j = 1,npd
                      xp(3,j) = sign*cell%z1/cell%amat(3,3)
                   END DO
                   CALL checkdop(&
939 940 941 942
                        xp,npd,0,0,ivac,1,ispin,.true.,dimension,atoms,&
                        sphhar,stars,sym,&
                        vacuum,cell,oneD,&
                        qpw,rho,rhtxy,rht)
943 944 945 946 947 948
                END DO
             ELSE IF (oneD%odi%d1) THEN
                !-odim
                npd = min(dimension%nspd,25)
                CALL cylpts(xp,npd,cell%z1)
                CALL checkdop(&
949 950 951 952
                     xp,npd,0,0,ivac,1,ispin,.true.,dimension,atoms,&
                     sphhar,stars,sym,&
                     vacuum,cell,oneD,&
                     qpw,rho,rhtxy,rht)
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                !+odim
             END IF
             !--->          m.t. boundaries
             nat = 1
             DO n = 1, atoms%ntype
                CALL sphpts(xp,dimension%nspd,atoms%rmt(n),atoms%pos(1,atoms%nat))
                CALL checkdop(&
960 961 962 963
                     xp,dimension%nspd,n,nat,0,-1,ispin,.true.,&
                     dimension,atoms,sphhar,stars,sym,&
                     vacuum,cell,oneD,&
                     qpw,rho,rhtxy,rht)
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                nat = nat + atoms%neq(n)
             END DO
             CALL timestop("cdnval: cdninf-stuff")

          END IF
          !+for
          !--->      forces of equ. A8 of Yu et al.
          IF ((input%l_f)) THEN
             CALL timestart("cdnval: force_a8")
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             CALL force_a8(input,atoms,sphhar, ispin, vr,rho,&
                  f_a12,f_a21,f_b4,f_b8,results%force)
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             CALL timestop("cdnval: force_a8")
          END IF
977
          !-for
978
       END DO ! end of loop ispin = jsp_start,jsp_end
979
       CALL closeXMLElement('mtCharges')
980 981 982
    END IF ! end of (mpi%irank==0)
    !+t3e
    !Note: no deallocation anymore, we rely on Fortran08 :-)
983

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    IF ((jsp_end.EQ.input%jspins)) THEN
       IF ((banddos%dos.OR.banddos%vacdos).AND.(banddos%ndir/=-2))  CALL juDFT_end("DOS OK",mpi%irank)
       IF (vacuum%nstm.EQ.3)  CALL juDFT_end("VACWAVE OK",mpi%irank)
    END IF
  END SUBROUTINE cdnval
END MODULE m_cdnval