wann_plot_um_dat.F 36.4 KB
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!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------

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      MODULE m_wann_plot_um_dat
      use m_juDFT
c******************************************************************
c       plot wannierfunctions directly within fleur
c       based on wann_plot
c       FF, September 2006
c******************************************************************
      CONTAINS
      SUBROUTINE wann_plot_um_dat(
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     >          DIMENSION,stars,vacuum,atoms,sphhar,input,sym,mpi,
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     >          lapw,oneD,noco,cell,eig_id,l_real,
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     >          mpi_comm,sortrule,band_min,band_max,l_soc,
     >          l_dulo,l_noco,l_ss,lmaxd,
     >          ntypd,
     >          neigd,natd,nop,nvd,jspd,nbasfcn,llod,nlod,ntype,
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     >          omtil,nlo,llo,lapw_l,invtab,mrot,ngopr,neq,lmax,
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     >          invsat,invsatnr,nkpt,taual,rmt,amat,bmat,bbmat,alph,
     >          beta,qss,sk2,phi2,odi,ods,irank,isize,n3d,nmzxyd,nmzd,
     >          jmtd,nlhd,nq3,nvac,invs,invs2,film,nlh,jri,ntypsd,
     >          ntypsy,jspins,nkptd,dx,n2d,rmsh,e1s,e2s,ulo_der,
     >          ustep,ig,k1d,k2d,k3d,rgphs,slice,kk,nnne,
     >          z1,nv2d,nmzxy,nmz,delz,ig2,area,tau,zatom,nq2,nop2,
     >          volint,symor,pos,ef,l_bzsym,
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     >          l_proj_plot,wan90version)
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      use m_wann_rw_eig
      use m_abcof
      use m_wann_2dvacabcof
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      use m_wann_1dvacabcof
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      use m_radfun
      use m_radflo
      use m_cdnread, only : cdn_read0
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      use m_types
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      use m_loddop
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      use m_constants
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      use m_wann_real
      use m_xsf_io
      use m_wann_read_umatrix
      use m_wann_kptsrotate
      use m_wann_plot_vac
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      use m_wann_plot_od_vac
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      use m_wann_abinv


      implicit none
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#include "cpp_double.h"
#ifdef CPP_MPI
      include 'mpif.h'
      integer mpiierr(3)
      integer cpu_index
      integer stt(MPI_STATUS_SIZE)
#endif

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      TYPE(t_dimension),INTENT(IN) :: DIMENSION
      TYPE(t_stars),INTENT(IN)     :: stars
      TYPE(t_vacuum),INTENT(IN)    :: vacuum
      TYPE(t_atoms),INTENT(IN)     :: atoms
      TYPE(t_sphhar),INTENT(IN)    :: sphhar
      TYPE(t_input),INTENT(IN)     :: input
      TYPE(t_sym),INTENT(IN)       :: sym
      TYPE(t_mpi),INTENT(IN)       :: mpi
      TYPE(t_lapw),INTENT(IN)      :: lapw
      TYPE(t_oneD),INTENT(IN)      :: oneD
      TYPE(t_noco),INTENT(IN)      :: noco
      TYPE(t_cell),INTENT(IN)      :: cell
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      integer, intent (in) :: band_min(2),band_max(2),mpi_comm,eig_id
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      logical, intent (in) :: l_soc,l_real
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      logical, intent (in) :: invs,invs2,film,slice,symor
      integer, intent (in) :: lmaxd,ntypd,neigd,nkptd,kk,nnne
      integer, intent (in) :: natd,nop,nvd,jspd,nbasfcn,nq2,nop2
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      integer, intent (in) :: llod,nlod,ntype,n3d,n2d
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      integer, intent (in) :: nmzxyd,nmzd,jmtd,nlhd,nq3,nvac 
      integer, intent (in) :: ntypsd,jspins,k1d,k2d,k3d
      real,    intent (in) :: omtil,e1s,e2s,delz,area,z1,volint
      integer, intent (in) :: ig(-k1d:k1d,-k2d:k2d,-k3d:k3d)
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      complex, intent (in) :: rgphs(-k1d:k1d,-k2d:k2d,-k3d:k3d)
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      integer, intent (in) :: nlh(ntypsd),jri(ntypd),ntypsy(natd)
      integer, intent (in) :: nlo(ntypd),llo(nlod,ntypd),lapw_l(ntypd)
      integer, intent (in) :: invtab(nop),mrot(3,3,nop),ngopr(natd)
      integer, intent (in) :: neq(ntypd),lmax(ntypd)
      integer, intent (in) :: wan90version
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      integer, intent (in) :: invsat(natd),invsatnr(natd),nkpt
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      integer, intent (in) :: irank,isize,nv2d,nmzxy,nmz
      integer, intent (in) :: ulo_der(nlod,ntypd),ig2(n3d)
      real,    intent (in) :: taual(3,natd),rmt(ntypd),dx(ntypd) 
      real,    intent (in) :: amat(3,3),bmat(3,3),bbmat(3,3)
      real,    intent (in) :: rmsh(jmtd,ntypd),tau(3,nop),zatom(ntype)
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      real,    intent (in) :: alph(ntypd),beta(ntypd),qss(3)  
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      real,    intent (in) :: pos(3,natd),ef
      complex, intent (in) :: ustep(n3d)
      logical, intent (in) :: l_dulo(nlod,ntypd),l_noco,l_ss,l_bzsym
      logical,intent(in)::l_proj_plot
      integer,intent(in)::sortrule
c-odim
      real,    intent (in) :: sk2(n2d),phi2(n2d)
      type (od_inp), intent (in) :: odi
      type (od_sym), intent (in) :: ods
c+odim
      logical l_spreadcal
      complex, allocatable::spreads(:,:)
      real,allocatable:: centers(:,:)
cccccccccccccccccc   local variables   cccccccccccccccccccc
      integer lmd,nlotot,n,nmat,nw,ispin,iter,ikpt,ilo
      integer noccbd,nn,nkpts,i,jspin,j,l,i_rec,m,nwf,nwfp
      integer jsp_start,jsp_end,nrec,nrec1,nbands
      integer nodeu,noded,n_size,na,n_rank,nbnd,nkbnd,idum,jdum,kdum
      integer i1,i2,i3,in,ikpt_k,lda
      integer n_bands(0:neigd),nslibd
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      character*8 dop,iop
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      real bkpt(3),sfp,tpi,wronk,wk,wk_b,phase
      real eig(neigd),cp_time(9)
      logical l_p0,l_bkpts,l_proj,l_amn,l_mmn,l_eig,wann,wann_plott
!!! energy window boundaries
      integer, allocatable :: kveclo(:),nv(:)
      integer, allocatable :: k1(:,:),k2(:,:),k3(:,:)
      real,    allocatable :: we(:)
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      real,    allocatable :: eigg(:)
      real kpoints(nkptd)
!!! a and b coeff. constructed for each k-point
      complex, allocatable :: acof(:,:,:)
      complex, allocatable :: bcof(:,:,:)
      complex, allocatable :: ccof(:,:,:,:)
!!! the parameters for the number of wfs
      integer :: nwfs
!!! the potential in the spheres and the vacuum
      real, allocatable :: vr(:,:,:),vz(:,:,:),vrf(:,:,:,:)
!!! auxiliary potentials
      complex, allocatable :: vpw(:,:),vzxy(:,:,:,:)
!!! bkpts data
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      integer :: nntot,ikpt_help
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      integer, allocatable :: gb(:,:,:),bpt(:,:)
!!! radial wavefunctions in the muffin-tins and more ...
      real,    allocatable :: flo(:,:,:,:)
      real,    allocatable :: ff(:,:,:,:),gg(:,:,:,:)
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      real     :: uuilon(nlod,ntypd),duilon(nlod,ntypd)
      real     :: ulouilopn(nlod,nlod,ntypd)
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!!! energy parameters
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      real     :: ello(nlod,ntypd,max(2,jspd)),evac(2,max(2,jspd))
      real     :: epar(0:lmaxd,ntypd,max(2,jspd)),evdu(2,max(2,jspd))
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      character(len=3) :: spin12(2)
      data spin12/'WF1' , 'WF2'/
      character(len=2)::spinspin12(2)
      data spinspin12/'.1','.2'/
      complex,allocatable::wannierfunc(:,:)
      complex,allocatable::wannierfunc_temp(:,:)
      character(len=33):: header
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      integer :: num_nnmax
      integer :: posi
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      complex,allocatable::u_matrix_tmp(:,:,:)
      complex,allocatable::u_matrix(:,:,:)
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      real :: tmp_omi
      integer :: kpt,oper
      real :: poinint(3)
      real :: phas,tmax
      real :: bkrot(3)
      integer :: j1,j2,j3
      logical :: um_format
      logical :: have_disentangled,l_chk,l_umdat
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      integer,allocatable :: ndimwin(:)
      logical,allocatable :: lwindow(:,:)
      integer :: chk_unit,nkp,ntmp,ierr,fullnkpts
      integer,allocatable::irreduc(:),mapkoper(:)
      character(len=20)::checkpoint
      real :: tmp_latt(3,3)
      real,allocatable:: tmp_kpt_latt(:,:)
      real omega_invariant
      complex,allocatable::u_matrix_opt(:,:,:)
      logical l_file
      logical,allocatable::inc_band(:)
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      integer :: num_inc,counter,kptibz,wannierspin
      logical :: l_byindex, l_byenergy, l_bynumber
      integer :: num_wann,num_bands,kpun,jspin2,jspin3
      complex :: d_wgn(-3:3,-3:3,3,nop)
      integer :: pos1,pos2,ato,loc,invop
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c     ..basis wavefunctions in the vacuum
      complex, allocatable :: ac(:,:,:),bc(:,:,:)
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      complex, allocatable :: ac_1(:,:,:),bc_1(:,:,:)
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      real,    allocatable :: dt(:),dte(:)
      real,    allocatable :: t(:),te(:),tei(:)
      real,    allocatable :: u(:,:,:),ue(:,:,:)
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      real,    allocatable :: u_1(:,:,:),ue_1(:,:,:)
      real :: vz0(2)
      integer :: ik,nv2,ivac,jvac,symvac,symvacvac
      real :: evacp,sign,arg
      complex :: c_1
      integer :: kvac1(nv2d),kvac2(nv2d),map2(nvd)
      real :: fas,zks
      integer :: mesh
      integer :: n2
      real :: v(3),scale,ev
      complex :: av,bv
      real :: volume
c      external dotirp !module now
c      real dotirp
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      REAL          :: s,const
      COMPLEX       :: xdnout,factor
      INTEGER       :: ii3,ix,iy,iz,nplo,nbn
      INTEGER       :: nbmin,nbmax
      INTEGER       :: nplot,nq,nt,jm,ii1,ii2
      LOGICAL       :: twodim
      real,allocatable::knorm(:,:)
      real,allocatable::wfnorm(:)
      REAL    :: pt(3),vec1(3),vec2(3),vec3(3),zero(3)
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      INTEGER :: grid(3),k,addnoco      
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      integer,allocatable :: shiftkpt(:,:)
      LOGICAL :: cartesian,xsf
      REAL    :: rhocc(jmtd),realpart,imagpart
      REAL    :: point(3),post(3,natd)
      CHARACTER(len=30):: filename
      CHARACTER(len=20):: name1,name2,name3
      CHARACTER(len=10):: vandername
      NAMELIST /plot/twodim,cartesian,vec1,vec2,vec3,grid,zero,filename 
      complex :: nsfactor
      integer :: ngopr1(natd)

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      TYPE(t_usdus) :: usdus
      TYPE(t_zmat)  :: zzMat, zMat

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      um_format=.false.
      l_byindex=.false.
      l_byenergy=.false.
      l_bynumber=.false.
      if(sortrule==1)l_byindex=.true.
      if(sortrule==2)l_bynumber=.true.
      if(sortrule==3)l_byenergy=.true.
      ngopr1(:)=1



c     read in plot_inp

      INQUIRE(file ="plot_inp",exist= twodim)
      IF (.NOT.twodim) THEN !no input file exists, create a template and
                            !exit
         OPEN(20,file ="plot_inp")
         WRITE(20,'(i2,a5,l1)') 1,",xsf=",.false.
c         WRITE(20,*) "&PLOT twodim=t,cartesian=t"
c         WRITE(20,*) "  vec1(1)=10.0 vec2(2)=10.0"
c         WRITE(20,*) "  filename='plot1' /"
         WRITE(20,*) "&PLOT twodim=f,cartesian=f"
         WRITE(20,*) "  vec1(1)=1.0 vec1(2)=0.0 vec1(3)=0.0 "
         WRITE(20,*) "  vec2(1)=0.0 vec2(2)=1.0 vec2(3)=0.0 "
         WRITE(20,*) "  vec3(1)=0.0 vec3(2)=0.0 vec3(3)=1.0 "
         WRITE(20,*) "  grid(1)=30  grid(2)=30  grid(3)=30  "
         WRITE(20,*) "  zero(1)=0.0 zero(2)=0.0 zero(3)=0.0 "
         WRITE(20,*) "  filename ='plot2' /"
         CLOSE(20)
         WRITE(*,*) "No plot_inp file found. Created a template"
         CALL juDFT_error("Missing input for plot; modify plot_inp"
     +        ,calledby ="wann_plot_um_dat")
      ENDIF

      OPEN (18,file='plot_inp')
      READ(18,'(i2,5x,l1)') nplot,xsf
      ! If xsf is specified we create an input file for xcrysden
      IF (nplot.ge.2) 
     &     CALL juDFT_error
     +     ("plots one by one, please, this is not charge density"
     +     ,calledby ="wann_plot_um_dat")
      twodim = .TRUE.;cartesian=.TRUE.;grid=(/100,100,100/)
      vec1 = (/0.,0.,0./);vec2=(/0.,0.,0./);vec3=(/0.,0.,0./)
      zero = (/0.,0.,0./);filename="default"
      READ(18,plot)
      IF (twodim.AND.ANY(grid(1:2)<1)) 
     +     CALL juDFT_error("Illegal grid size in plot",calledby
     +     ="wann_plot_um_dat")
      IF (.NOT.twodim.AND.ANY(grid<1)) 
     +     CALL juDFT_error("Illegal grid size in plot",calledby
     +     ="wann_plot_um_dat")
      IF (twodim) grid(3) = 1
      !calculate cartesian coordinates if needed
      IF (.NOT.cartesian) THEN
         vec1=matmul(amat,vec1)
         vec2=matmul(amat,vec2)
         vec3=matmul(amat,vec3)
         zero=matmul(amat,zero)
      ENDIF
      Close(18)

      !calculate volume
      volume  = vec1(1)*vec2(2)*vec3(3) + vec2(1)*vec3(2)*vec1(3) +
     &          vec3(1)*vec1(2)*vec2(3) - vec1(3)*vec2(2)*vec3(1) -
     &          vec2(3)*vec3(2)*vec1(1) - vec3(3)*vec1(2)*vec2(1)
    


      sfp = 2* sqrt( pimach() )
      tpi = 2* pimach()
      lmd = lmaxd*(lmaxd+2)
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      nkpts = nkpt
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      nrec = 0
      nlotot = 0
      do n = 1, ntype
        do l = 1,nlo(n)
          nlotot = nlotot + neq(n) * ( 2*llo(l,n) + 1 )
        enddo
      enddo

cccccccccccccccc   initialize the potential   cccccccccccc

      allocate ( vpw(n3d,jspd),vzxy(nmzxyd,odi%n2d-1,2,jspd) )
      allocate ( vz(nmzd,2,jspd),vrf(jmtd,0:nlhd,ntypd,jspd) )
      allocate ( vr(jmtd,ntypd,jspd) )

      open (8,file='pottot',form='unformatted',status='old')
      rewind (8)

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      call loddop(stars,vacuum,atoms,sphhar,input,sym,
     >            8,
     <            iter,vrf,vpw,vz,vzxy)
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      close (8)

      do jspin = 1,jspins
        do n = 1, ntype
          do j = 1,jri(n)
            vr(j,n,jspin) = vrf(j,0,n,jspin)
          enddo
        enddo
      enddo

      deallocate ( vpw,vzxy,vrf )
 
cccccccccccccccc   end of the potential part  ccccccccccc
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      wannierspin=jspins
      if(l_soc) wannierspin=2
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      allocate ( kveclo(nlotot),nv(wannierspin) )
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      allocate ( k1(nvd,jspd),k2(nvd,jspd),k3(nvd,jspd) )
      allocate ( ff(ntypd,jmtd,2,0:lmaxd) )
      allocate ( gg(ntypd,jmtd,2,0:lmaxd) )
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      allocate ( usdus%us(0:lmaxd,ntypd,jspins) )
      allocate ( usdus%uds(0:lmaxd,ntypd,jspins) )
      allocate ( usdus%dus(0:lmaxd,ntypd,jspins) )
      allocate ( usdus%duds(0:lmaxd,ntypd,jspins) )
      allocate ( usdus%ddn(0:lmaxd,ntypd,jspins) )
      allocate ( usdus%ulos(nlod,ntypd,jspins) )
      allocate ( usdus%dulos(nlod,ntypd,jspins) )
      allocate ( usdus%uulon(nlod,ntypd,jspins) )
      allocate ( usdus%dulon(nlod,ntypd,jspins) )
      allocate ( usdus%uloulopn(nlod,nlod,ntypd,jspins) )
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      do 110 jspin=1,wannierspin   ! cycle by spins
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         print*,"spin=",jspin
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         jspin2=jspin
         if(l_soc.and.jspins.eq.1)jspin2=1
         jspin3=jspin
         if(l_soc)jspin3=1
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      jsp_start = jspin ; jsp_end = jspin

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      addnoco=0
      if(l_noco.and.(jspin.eq.2))then
         addnoco=nv(1)+nlotot
      endif

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c*******************************************************
c      get num_bands and num_wann from WF1.amn (WF2.amn)
c*******************************************************
      l_file=.false.
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      inquire(file=spin12(jspin3)//'.amn',exist=l_file)
      open(355,file=spin12(jspin3)//'.amn')
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      read(355,*)
      read(355,*)num_bands,kpun,num_wann
      close(355)
      if(l_byindex.and..not.((1+band_max(jspin)-
     &  band_min(jspin)).eq.num_bands))
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     &     CALL juDFT_error("1+band_max-band_min  /=  num_bands",
     +                      calledby ="wann_plot_um_dat")
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c**************************************************************
!   for bzsym = .true.: determine mapping between kpts and w90kpts
c**************************************************************
      if (l_bzsym) then
         l_file=.false.
         inquire(file='w90kpts',exist=l_file)
         IF(.NOT.l_file)  CALL juDFT_error
     +        ("w90kpts not found, needed if bzsym",calledby
     +        ="wann_plot_um_dat")
         open(412,file='w90kpts',form='formatted')
         read(412,*)fullnkpts
         close(412)
         print*,"fullnkpts=",fullnkpts
         IF(fullnkpts<=nkpts) CALL juDFT_error("fullnkpts.le.nkpts"
     +        ,calledby ="wann_plot_um_dat")
         allocate(irreduc(fullnkpts),mapkoper(fullnkpts))
         allocate(shiftkpt(3,fullnkpts))
         l_file=.false.
         inquire(file='kptsmap',exist=l_file)
         IF(.NOT.l_file)  CALL juDFT_error
     +        ("kptsmap not found, needed if bzsym",calledby
     +        ="wann_plot_um_dat")
         open(713,file='kptsmap')
         do i=1,fullnkpts
            read(713,*)kpt,irreduc(i),mapkoper(i),shiftkpt(:,i)
            IF(kpt/=i) CALL juDFT_error("kpt.ne.i",calledby
     +           ="wann_plot_um_dat")
            print*,i,irreduc(i),mapkoper(i)
         enddo   
         close(713)
         IF(MAXVAL(irreduc(:))/=nkpts) CALL juDFT_error
     +        ("max(irreduc(:))/=nkpts",calledby ="wann_plot_um_dat")
      else   
         fullnkpts=nkpts
      endif   

      IF(kpun/=fullnkpts) CALL juDFT_error
     +     ("mismatch in kpun and fullnkpts",calledby
     +     ="wann_plot_um_dat")

      if(.not.l_proj_plot)then
c**************************************************************
c        read in chk
c*************************************************************
         allocate( u_matrix(num_bands,num_wann,fullnkpts) )
         allocate( lwindow(num_bands,fullnkpts) )
         allocate( ndimwin(fullnkpts) )
         call wann_read_umatrix(
     >            fullnkpts,num_wann,num_bands,
     >            um_format,jspin,wan90version,
     <            have_disentangled,
     <            lwindow,ndimwin,
     <            u_matrix)
      else
c**************************************************************
c        read WF1.umn (WF2.umn) (if projmethod)
c**************************************************************
         have_disentangled=.false.
         l_file=.false.
         inquire(file=spin12(jspin)//'.umn',exist=l_file)
         IF(.NOT.l_file)  CALL juDFT_error("no umn file foun
     +d",calledby ="wann_plot_um_dat")
         open(419,file=spin12(jspin)//'.umn')
         read(419,*)     !num_wann,num_bands
         allocate(u_matrix(num_bands,num_wann,fullnkpts))
         do ikpt=1,fullnkpts
            do j=1,num_wann
               do i=1,num_bands
                  read(419,*)idum,jdum,kdum,realpart,imagpart
                   u_matrix(i,j,ikpt)=cmplx(realpart,imagpart)
               enddo
            enddo   
         enddo   
         close(419)
      endif   

c      if(um_format)then
c         open(419,file='umatrix_formatted')
c         do ikpt=1,fullnkpts
c            do j=1,num_wann
c               do i=1,num_bands
c                  write(419,*)u_matrix(i,j,ikpt)
c               enddo
c            enddo   
c         enddo   
c         close(419)
c      endif


***********************************************************
***********************************************************

      print*,"num_wann=",num_wann
      print*,"num_bands=",num_bands
      allocate(wannierfunc(num_wann,
     &  (grid(1))*(grid(2))*(grid(3))))



      wannierfunc(:,:)=cmplx(0.0,0.0)


cccccccccccc   read in the eigenvalues and vectors   cccccc

      l_p0 = .false.
      if (irank.eq.0) l_p0 = .true.

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      call cdn_read0(eig_id,irank,isize,jspin,wannierspin,l_noco,
     <               ello,evac,epar,bkpt,wk,n_bands,n_size)
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      allocate ( flo(ntypd,jmtd,2,nlod) )

      na = 1
      do 40 n = 1,ntype
       do 30 l = 0,lmax(n)
c...compute the l-dependent, k-independent radial MT- basis functions
         call radfun(
500 501 502
     >              l,n,jspin,epar(l,n,jspin),vr(1,n,jspin2),atoms,
     <              ff(n,:,:,l),gg(n,:,:,l),usdus,
     <              nodeu,noded,wronk)
503 504 505 506
   30  continue
c...and the local orbital radial functions
c       do ilo = 1, nlo(n)
         call radflo(
507 508 509
     >             atoms,n,jspin,ello(:,:,jspin),vr(1,n,jspin2),
     >             ff(n,1:,1:,0:),gg(n,1:,1:,0:),mpi,
     <             usdus,uuilon,duilon,ulouilopn,flo(n,:,:,:))
510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532
c       enddo
c       na = na + neq(n)
   40 continue
      i_rec = 0 ; n_rank = 0

c******************************************************************
c          beginning of k-point loop,each may be a separate task
c******************************************************************

      allocate(knorm(fullnkpts,num_bands))
      print*,"num_bands=",num_bands
      knorm(:,:)=0.0

      do ikpt = 1,fullnkpts  ! loop by k-points starts

        i_rec = i_rec + 1
        if (mod(i_rec-1,isize).eq.irank) then
        print*,"k-point=",ikpt
        kptibz=ikpt 
        if(l_bzsym) kptibz=irreduc(ikpt)
        if(l_bzsym) oper=mapkoper(ikpt)

       if(have_disentangled) then
533 534
          if(.not.allocated(inc_band))
     >       allocate(inc_band(size(lwindow,1)))
535 536 537 538
          inc_band(:)=lwindow(:,ikpt)
          num_inc=ndimwin(ikpt)
       end if

539
      allocate (we(neigd),eigg(neigd))
540

541 542 543 544 545 546 547 548
      zzMat%l_real = l_real
      zzMat%nbasfcn = nbasfcn
      zzMat%nbands = neigd
      IF(l_real) THEN
         ALLOCATE (zzMat%z_r(zzMat%nbasfcn,zzMat%nbands))
      ELSE
         ALLOCATE (zzMat%z_c(zzMat%nbasfcn,zzMat%nbands))
      END IF
549

550 551
      call wann_read_eig(
     >              eig_id,
552
     >              lmaxd,ntypd,nlod,neigd,nvd,wannierspin,
553
     >              irank,isize,kptibz,jspin,nbasfcn,nlotot,
554
     >              l_ss,l_noco,nrec,
555
     <              nmat,nv,ello,evdu,epar,kveclo,
556
     <              k1,k2,k3,bkpt,wk,nbands,eigg,zzMat,
557
     >              .false.,1)
558

559 560 561 562 563 564 565 566 567 568 569
      zMat%l_real = zzMat%l_real
      zMat%nbasfcn = zzMat%nbasfcn
      zMat%nbands = zzMat%nbands
      IF (zzMat%l_real) THEN
         ALLOCATE (zMat%z_r(zMat%nbasfcn,zMat%nbands))
         zMat%z_r = 0.0
      ELSE
         ALLOCATE (zMat%z_c(zMat%nbasfcn,zMat%nbands))
         zMat%z_c = CMPLX(0.0,0.0)
      END IF

570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586

      nslibd = 0

c...we work only within the energy window

      eig(:) = 0.

      print*,"bands used"
      do i = 1,nbands
       if ((eigg(i).ge.e1s .and. nslibd.lt.num_bands.and.l_bynumber)
     &.or.(eigg(i).ge.e1s.and.eigg(i).le.e2s.and.l_byenergy)
     &.or.(i.ge.band_min(jspin).and.i.le.band_max(jspin)
     &.and.l_byindex))then
          print*,i
        nslibd = nslibd + 1
        eig(nslibd) = eigg(i)
        we(nslibd) = we(i)
587 588 589 590 591 592 593 594 595
        IF(zzMat%l_real) THEN
          do j = 1,nv(jspin) + nlotot
             zMat%z_r(j,nslibd) = zzMat%z_r(j,i)
          end do
        ELSE
          do j = 1,nv(jspin) + nlotot
             zMat%z_c(j,nslibd) = zzMat%z_c(j,i)
          end do
        END IF
596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612
       endif 
      enddo 
c***********************************************************
c              rotate the wavefunction
c***********************************************************

      if (l_bzsym.and.oper.ne.1) then  !rotate bkpt
         call wann_kptsrotate(
     >            natd,nlod,llod,
     >            ntypd,nlo,llo,invsat,
     >            l_noco,l_soc,
     >            ntype,neq,nlotot,
     >            kveclo,jspin,
     >            oper,nop,mrot,nvd,nv,
     >            shiftkpt(:,ikpt),
     >            tau,
     x            bkpt,k1(:,:),k2(:,:),k3(:,:),
613
     x            zMat,nsfactor)
614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630
      endif

      print*,"bkpt=",bkpt(:)
c******************************************************************


      noccbd = nslibd

      allocate ( acof(noccbd,0:lmd,natd),
     &           bcof(noccbd,0:lmd,natd),
     &           ccof(-llod:llod,noccbd,nlod,natd))

      acof(:,:,:) = cmplx(0.,0.) ; bcof(:,:,:) = cmplx(0.,0.)
      ccof(:,:,:,:) = cmplx(0.,0.)

c...generation of the A,B,C coefficients in the spheres 
c...for the lapws and local orbitals, summed by the basis functions 
631
      ngopr1(:)=1
632 633 634

      CALL abcof(input,atoms,noccbd,sym,cell,bkpt,lapw,noccbd,usdus,
     >           noco,jspin,kveclo,oneD,acof,bcof,ccof,zMat)
635 636 637 638 639 640 641 642 643 644

      call wann_abinv(
     >        ntypd,natd,noccbd,lmaxd,lmd,llod,nlod,ntype,neq,
     >        noccbd,lmax,nlo,llo,invsat,invsatnr,bkpt,taual,
     X        acof,bcof,ccof)


c***********************************************************************
c make preparations for plotting in vacuum
c***********************************************************************
645
      if (film.and. .not.odi%d1)then
646 647 648
         allocate ( ac(nv2d,nslibd,2),bc(nv2d,nslibd,2),
     +         u(nmzd,nv2d,nvac),ue(nmzd,nv2d,nvac))
         call wann_2dvacabcof(
649
     >         nv2d,nslibd,nvac,nmzd,nmz,omtil,vz(:,:,jspin2),
650 651 652
     >         nv(jspin),bkpt,z1,
     >         nvd,k1(:,jspin),k2(:,jspin),k3(:,jspin),evac(:,jspin),
     >         bbmat,delz,bmat,nbasfcn,
653
     >         neigd,zMat,
654 655 656 657 658 659 660 661
     <         ac,bc,u,ue,addnoco,l_ss,qss,jspin)
      endif !preparations for vacuum
      if (odi%d1)then
         allocate ( ac_1(nv2d,-odi%mb:odi%mb,nslibd),
     &              bc_1(nv2d,-odi%mb:odi%mb,nslibd),
     &              u_1(nmzd,nv2d,-odi%mb:odi%mb),
     &              ue_1(nmzd,nv2d,-odi%mb:odi%mb) )
         call wann_1dvacabcof(
662
     >         DIMENSION,oneD,vacuum,stars,cell,
663 664 665
     >         nv2d,nslibd,nmzd,nmz,omtil,vz(:,:,jspin2),
     >         nv(jspin),bkpt,z1,odi,ods,
     >         nvd,k1(:,jspin),k2(:,jspin),k3(:,jspin),evac(:,jspin),
666
     >         bbmat,delz,bmat,nbasfcn,neigd,zMat,
667 668
     >         n2d,n3d,ig,nmzxy,nmzxyd,ig2,sk2,phi2,k1d,k2d,k3d,
     <         ac_1,bc_1,u_1,ue_1,addnoco,l_ss,qss,jspin)
669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690
      endif !preparations for vacuum
c**************************************************************************
c**************************************************************************

      nbmin=1
      nbmax=nslibd
      counter=1

      band:DO nbn = nbmin,nbmax
       if(have_disentangled) then
             if(counter>num_inc) exit
             if(.not.inc_band(nbn))cycle band
       endif
          

          DO iz = 0,grid(3)-1
          DO iy = 0,grid(2)-1
           xloop:DO ix = 0,grid(1)-1
            posi=ix+1+iy*(grid(1))+iz*(grid(1))*(grid(2))
            point = zero+vec1*(ix+0.0)/(grid(1)-1)+vec2*(iy+0.0)
     $                 /(grid(2)-1)
            IF (.NOT.twodim) point = point+vec3*(iz+0.0)/(grid(3)-1)
691
            poinint=matmul(bmat,point)/tpi_const
692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713
            phas=tpi*(bkpt(1)*poinint(1)
     +      +bkpt(2)*poinint(2)+bkpt(3)*poinint(3))
            factor=cmplx(cos(phas),sin(phas))
!Check if the point is in MT-sphere
             ii1 = 3
             ii2 = 3
             ii3 = 3
             IF (film .AND. .NOT.odi%d1) ii3 = 0
             IF (odi%d1) THEN
                ii1 = 0 ; ii2 = 0
             END IF
             DO  i1 = -ii1,ii1
              DO  i2 = -ii2,ii2
               DO  i3 = -ii3,ii3
                pt = point+MATMUL(amat,(/i1,i2,i3/))
                na = 0
                DO nt = 1,ntype
                 DO nq = 1,neq(nt)
                  na   = na + 1
                  s  = SQRT(dot_PRODUCT(pos(:,na)-pt,pos(:,na)-pt))
                  IF (s<rmsh(jri(nt),nt)) THEN
                    CALL wann_real(
714
     >                   pt,nt,na,0,1,bkpt,nbn,
715 716 717 718 719 720
     >                   n3d,nmzxyd,n2d,ntypsd,lmaxd,jmtd,
     >                   natd,ntypd,nmzd,nop,nop2,mrot,tau,invtab,
     >                   nq3,nvac,invs,z1,delz,nmz,nmzxy,nq2,
     >                   lmax,rmsh,jri,pos,ngopr,ntypsy,nvd,
     >                   omtil,amat,bmat,odi,ods,nlod,llod,nlo,llo,
     >                   ff,gg,flo,acof(nbn,:,:),bcof(nbn,:,:),
721
     >                   ccof(:,nbn,:,:),zMat,
722
     >               nv(jspin),k1(:,jspin),k2(:,jspin),k3(:,jspin),
723
     >                   lmd,nbasfcn,l_ss,qss,jspin,0,
724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743
     <                   xdnout)
                    wannierfunc(:,posi)=
     =   wannierfunc(:,posi)+xdnout*u_matrix(counter,:,ikpt)*factor
                    knorm(ikpt,nbn)=knorm(ikpt,nbn)+(abs(xdnout))**2
                   CYCLE xloop
                  ENDIF
                 ENDDO
                ENDDO !nt
               ENDDO
              ENDDO
             ENDDO !i1
!Check for point in vacuum
             IF (film.AND..NOT.odi%d1.AND.ABS(point(3))>=z1) THEN
                ivac=1
                if (point(3).lt. 0.0)ivac=2
                jvac=ivac
                if(nvac==1)jvac=1
                call wann_plot_vac(point,z1,nmzd,nv2d,n3d,nvac,
     >            nmz,delz,bmat,bbmat,evac(:,jspin),bkpt,vz,jspin,
     >            k1(:,jspin),k2(:,jspin),k3(:,jspin),nvd, 
744
     >            nbasfcn,neigd,nv(jspin),omtil,nslibd,
745 746 747 748 749 750 751 752 753 754 755 756
     >            ac(:,nbn,ivac),
     &             bc(:,nbn,ivac),
     &            u(:,:,jvac),ue(:,:,jvac),xdnout)

                wannierfunc(:,posi)=
     =             wannierfunc(:,posi)+
     +                  xdnout*u_matrix(counter,:,ikpt)*factor
              CYCLE xloop
             END IF
            
             IF (odi%d1) THEN
              IF (SQRT((pt(1))**2 + (pt(2))**2)>=z1) THEN
757 758 759 760
               call wann_plot_od_vac(point,z1,nmzd,nv2d,odi,
     >            nmz,delz,bmat,bkpt,nvd,nv(jspin),omtil,k3(:,jspin),
     >            ac_1(:,:,nbn),bc_1(:,:,nbn),u_1,ue_1,
     <            xdnout)
761 762 763 764 765 766
                wannierfunc(:,posi)=
     =wannierfunc(:,posi)+xdnout*u_matrix(counter,:,ikpt)*factor
                CYCLE xloop
              END IF
             END IF
             CALL wann_real(
767
     >             point,0,0,0,2,bkpt,nbn,
768 769 770 771 772 773
     >             n3d,nmzxyd,n2d,ntypsd,lmaxd,jmtd,
     >             natd,ntypd,nmzd,nop,nop2,mrot,tau,invtab,
     >             nq3,nvac,invs,z1,delz,nmz,nmzxy,nq2,
     >             lmax,rmsh,jri,pos,ngopr,ntypsy,nvd,
     >             omtil,amat,bmat,odi,ods,nlod,llod,nlo,llo,
     >             ff,gg,flo,acof(nbn,:,:),bcof(nbn,:,:),
774
     >             ccof(:,nbn,:,:),zMat,
775
     >               nv(jspin),k1(:,jspin),k2(:,jspin),k3(:,jspin),
776
     >             lmd,nbasfcn,l_ss,qss,jspin,0,
777 778 779 780 781 782 783 784 785 786 787 788 789 790
     <             xdnout)
             wannierfunc(:,posi)=
     =wannierfunc(:,posi)+xdnout*u_matrix(counter,:,ikpt)*factor
                    knorm(ikpt,nbn)=knorm(ikpt,nbn)+(abs(xdnout))**2
            ENDDO xloop
           ENDDO
          ENDDO !z-loop

c..end of the loop by the bands
      counter=counter+1


      ENDDO band   

791
      deallocate ( acof,bcof,ccof,we,eigg )
792 793 794 795 796

      write (*,*) 'nslibd=',nslibd


      if(film)then
797 798
         if (.not.odi%d1) deallocate(ac,bc,u,ue)
         if (odi%d1) deallocate(ac_1,bc_1,u_1,ue_1)
799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889
      endif   


      endif!processors

      enddo !loop over k-points
      mesh=grid(1)*grid(2)*grid(3)

#ifdef CPP_MPI
c      call MPI_BARRIER(mpi_comm,ierr)
      if(l_p0)then
         if(isize.ne.1)then
       allocate(wannierfunc_temp(num_wann,mesh))  
       do cpu_index=1,isize-1
        do ikpt=1,fullnkpts
         if(mod(ikpt-1,isize).eq.cpu_index)then
           call MPI_RECV(knorm(ikpt,1:num_bands),num_bands,
     &             CPP_MPI_REAL,cpu_index,
     &        ikpt,mpi_comm,stt,mpiierr)
         endif !processors
        enddo !ikpt
           call MPI_RECV(wannierfunc_temp(1:num_wann,1:mesh),
     &         num_wann*mesh,
     &             CPP_MPI_COMPLEX,cpu_index,
     &        cpu_index+fullnkpts,mpi_comm,stt,mpiierr)
           wannierfunc(:,:)=wannierfunc(:,:)+
     &                   wannierfunc_temp(:,:)



       enddo !cpu_index 
       deallocate(wannierfunc_temp)
       endif !isize
      else
       do ikpt=1,fullnkpts
        if(mod(ikpt-1,isize).eq.irank)then
             call MPI_SEND(knorm(ikpt,1:num_bands),num_bands,
     &           CPP_MPI_REAL,0,ikpt,mpi_comm,mpiierr)
        endif !processors  
       enddo !ikpt  
             call MPI_SEND(wannierfunc(1:num_wann,1:mesh),
     &        num_wann*mesh,
     & CPP_MPI_COMPLEX,0,fullnkpts+irank,mpi_comm,mpiierr)



      endif ! l_p0   



#endif


      deallocate(flo)
      if(l_p0)then
      wannierfunc(:,:)=wannierfunc(:,:)/real(fullnkpts)
      DO nplo=1,num_wann


c****************************************************************
c      make Wannier function real (as much as possible)
c****************************************************************
       phas=0.0
       do iz=0,grid(3)-1
          do iy=0,grid(2)-1
             do ix=0,grid(1)-1
                posi=ix+1+iy*(grid(1))+iz*(grid(1))*(grid(2))
               tmax=wannierfunc(nplo,posi)*conjg(wannierfunc(nplo,posi))

                if (tmax>phas) then
                   phas=tmax
                   factor=wannierfunc(nplo,posi)
                end if
             end do
          end do
       end do
       factor=factor/sqrt(real(factor)**2+aimag(factor)**2)
       wannierfunc(nplo,:)=wannierfunc(nplo,:)/factor


c***************************************************************
c       open files for plot and make headers
c***************************************************************
         IF (xsf) THEN
            write (name1,22) nplo,jspin
   22       format (i3.3,'.real.',i1,'.xsf')
            write (name2,23) nplo,jspin
   23       format (i3.3,'.imag.',i1,'.xsf')
            write (name3,24) nplo,jspin
   24       format (i3.3,'.absv.',i1,'.xsf')
            OPEN(55,file=name1)
890
            CALL xsf_WRITE_atoms(55,atoms,film,odi%d1,amat)
891
            OPEN(56,file=name2)
892
            CALL xsf_WRITE_atoms(56,atoms,film,odi%d1,amat)
893
            OPEN(57,file=name3)
894
            CALL xsf_WRITE_atoms(57,atoms,film,odi%d1,amat)
895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042
            CALL xsf_WRITE_header(55,twodim,filename,vec1,vec2,vec3,zero
     $           ,grid)
            CALL xsf_WRITE_header(56,twodim,filename,vec1,vec2,vec3,zero
     $           ,grid)
            CALL xsf_WRITE_header(57,twodim,filename,vec1,vec2,vec3,zero
     $           ,grid)
         ELSE
               WRITE (vandername,201) nplo,jspin
  201          FORMAT (i5.5,'.',i1)            
               OPEN(55,file=vandername)
               WRITE (55,7) grid(1),grid(2),grid(3),ikpt,nslibd
    7          FORMAT (5i4)
         ENDIF
c********************************************************************
c        write data to files
c********************************************************************
         DO iz = 0,grid(3)-1
          DO iy = 0,grid(2)-1
           DO ix = 0,grid(1)-1
              posi=ix+1+iy*grid(1)+iz*grid(1)*grid(2)
              IF (xsf) THEN
                 WRITE(55,*) real(wannierfunc(nplo,posi))
                 WRITE(56,*) aimag(wannierfunc(nplo,posi))
                 WRITE(57,*) abs(wannierfunc(nplo,posi))
              ELSE
                 WRITE(55,8) real(wannierfunc(nplo,posi))
              ENDIF
           enddo
          enddo
         enddo 
         IF (xsf) THEN
              CALL xsf_WRITE_endblock(55,twodim)
              CALL xsf_WRITE_endblock(56,twodim)
              CALL xsf_WRITE_endblock(57,twodim)
              CLOSE (55) ; CLOSE (56) ; CLOSE (57)
         ENDIF
           
      ENDDO   !nplo      
      IF (.not.xsf) CLOSE(55)
    8 FORMAT (2f7.3)

c*******************************************************************
c     determine spreads, centers, norms
c*******************************************************************
      
      l_spreadcal=.true.
      if(l_spreadcal)then !calculate spreads and centers from real space grid
         print*,"calculate spreads and centers"
         allocate (spreads(num_wann,num_wann))
         allocate (centers(3,num_wann))
         allocate(wfnorm(num_wann))
         centers(:,:)=0.0
         wfnorm(:)=0.0
         spreads(:,:)=cmplx(0.0,0.0)
         do nplo=1,num_wann
           do iz=0,grid(3)-1
            do iy=0,grid(2)-1
               do ix=0,grid(1)-1
                  posi=ix+1+iy*(grid(1))+iz*(grid(1))*(grid(2))
                  point = zero+vec1*(ix+0.0)/(grid(1)-1)+vec2*(iy+0.0)
     $                 /(grid(2)-1)
           IF (.NOT.twodim) point = point+vec3*(iz+0.0)/(grid(3)-1)
                  centers(:,nplo)=centers(:,nplo)
     +               +point(:)*(abs(wannierfunc(nplo,posi)))**2
                  wfnorm(nplo)=wfnorm(nplo)+
     +         (abs(wannierfunc(nplo,posi)))**2
                  do ii1=1,num_wann
                     spreads(nplo,ii1)=spreads(nplo,ii1)
     +  +wannierfunc(nplo,posi)*conjg(wannierfunc(ii1,posi))*
     *       dot_product(point,point)   
                  enddo   
               enddo
            enddo
           enddo   
        enddo

        do nplo=1,num_wann !normalize centers
           centers(:,nplo)=centers(:,nplo)/(mesh)*volume
        enddo   
 
        do nplo=1,num_wann  !normalize spreads
           do ii1=1,num_wann
             spreads(nplo,ii1)=spreads(nplo,ii1)/mesh*volume
           enddo        
           spreads(nplo,nplo)=spreads(nplo,nplo)
     &           -dot_product(centers(1:3,nplo),centers(1:3,nplo))      
        enddo   

        wfnorm(:)=wfnorm(:)/(mesh)*volume !normalize wfnorm

         knorm(:,:)=knorm(:,:)/mesh*volume !normalize knorm       

c***********************************************************
c        write spreads and so on to files
c***********************************************************

         open(518,file=spin12(jspin)//'.centers')
         do nplo=1,num_wann
            write(518,*)centers(:,nplo)
         enddo
         close(518)
         open(519,file=spin12(jspin)//'.spreads')
         do nplo=1,num_wann
            do ii1=1,num_wann
               write(519,*)nplo,ii1,spreads(nplo,ii1)
            enddo   
         enddo   
         close(519)
         open(521,file=spin12(jspin)//'.norm')
         do ii1=1,num_wann
            write(521,*)wfnorm(ii1)
         enddo   
         close(521)
         deallocate(centers)
         deallocate(spreads)
         deallocate(wfnorm)
      endif   

      open(611,file=spin12(jspin)//'.knorm')
      do nplo=1,num_bands
         do ikpt=1,fullnkpts
            write(611,*)ikpt,nplo,knorm(ikpt,nplo)
         enddo   
      enddo
      close(611)

c*****************************************************************
c*****************************************************************

      endif !l_p0

      deallocate(knorm)
      if(have_disentangled)deallocate(inc_band)
      if(.not.l_proj_plot)then
         deallocate(lwindow,ndimwin)
      endif
      deallocate(wannierfunc)
      nrec=nrec+nkpts
      deallocate(u_matrix)

#ifdef CPP_MPI
      call MPI_BARRIER(mpi_comm,mpiierr)
#endif      

110   continue ! end of cycle by spins


      deallocate ( vr,vz,kveclo,nv,k1,k2,k3 )
1043
      deallocate ( ff,gg)
1044 1045 1046 1047
 
#ifdef CPP_MPI
      call MPI_BARRIER(mpi_comm,mpiierr)
#endif      
1048

1049 1050
      END SUBROUTINE wann_plot_um_dat
      END MODULE m_wann_plot_um_dat