wann_postproc.F 20.4 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_postproc
      contains 
      subroutine wann_postproc(
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     >          DIMENSION,stars,vacuum,atoms,sphhar,input,kpts,sym,mpi,
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     >          lapw,oneD,noco,cell,vTot,enpara,eig_id,l_real,
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     >          mpi_comm,wann,l_p0,film,jspins,n2d,
     >          natd,pos,amat,bmat,ntype,neq,zatom,
     >          omtil,l_soc,l_noco,neigd,fullnkpts,
     >          odi,l_proj,
     >          l_dulo,l_ss,lmaxd,ntypd,nop,nvd,jspd,nbasfcn,
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     >          llod,nlod,nlo,llo,lapw_l,invtab,mrot,ngopr,
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     >          lmax,invsat,invsatnr,nkpt,taual,rmt,bbmat,alph,
     >          beta,qss,sk2,phi2,ods,
     >          irank,isize,n3d,nmzxyd,nmzd,jmtd,nlhd,nq3,nvac,
     >          invs,invs2,nlh,jri,ntypsy,ntypsd,nkptd,
     >          dx,rmsh,
     >          e1s,e2s,ulo_der,ustep,k1d,k2d,k3d,nop2,
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     >          ig,rgphs,slice,kk,nnne,nv2d,nmzxy,nmz,nq2,
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     >          delz,area,z1,volint,ig2,tau,symor,ef,l_sgwf,fullnqpts)
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c     <          fermi_weights)

c***********************************************
c     Collection of those subroutines which may
c     be called after the Wannier functions have
c     been computed.
c     Frank Freimuth
c***********************************************
      use m_types
      use m_wann_dipole
      use m_wann_dipole2
      use m_wann_wannierize
      use m_wann_hopping
      use m_wann_plot_um_dat
      use m_wannier_to_lapw
      use m_wann_plot_from_lapw
      use m_wann_nabla_rs
      use m_wann_pauli_rs
      use m_wann_nabla_pauli_rs
      use m_wann_socmat_rs
      use m_wann_perpmag_rs
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      use m_types
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      use m_wann_wigner_seitz
      use m_wann_get_mp
      use m_wann_get_kpts
      use m_wann_fft4
      use m_wann_fft5
      use m_wann_rmat
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      use m_wann_nocoplot
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#ifdef CPP_TOPO
      use m_wann_torque_rs
      use m_wann_offdiposop_rs
      use m_wann_fft6
      use m_wann_fft3
      use m_wann_nedrho
#endif

#ifdef DCPP_WANN_EXT
      use m_wannier_to_lapw_kpts
      use m_wannier_lapw_gfleur
#endif
      implicit none
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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
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      TYPE(t_kpts),INTENT(IN)      :: kpts
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      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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      TYPE(t_potden),INTENT(IN)    :: vTot
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      TYPE(t_enpara),INTENT(IN)    :: enpara
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      type(t_wann), intent(in) :: wann
      logical,      intent(in) :: l_p0
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      logical,      intent(in) :: film, l_real
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      integer,      intent(in) :: jspins,n2d,mpi_comm, eig_id
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      integer,      intent(in) :: natd
      real,         intent(in) :: pos(3,natd)
      real,         intent(in) :: amat(3,3),bmat(3,3)
      integer,      intent(in) :: ntype
      integer,      intent(in) :: neq(ntype)
      real,         intent(in) :: zatom(ntype)
      real,         intent(in) :: omtil
      logical,      intent(in) :: l_soc,l_noco
      integer,      intent(in) :: neigd
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      integer,      intent(in) :: fullnkpts,fullnqpts
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      type(od_inp), intent(in) :: odi
      logical,      intent(in) :: l_proj
      integer, intent (in)     :: lmaxd,ntypd,nop,nvd,jspd
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      integer, intent (in)     :: nbasfcn,llod,nlod
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      integer, intent (in)     :: nlo(ntypd),llo(nlod,ntypd)
      integer, intent (in)     :: lapw_l(ntypd)
      logical, intent (in)     :: l_dulo(nlod,ntypd),l_ss
      integer, intent (in)     :: invtab(nop),mrot(3,3,nop),ngopr(natd)
      integer, intent (in)     :: lmax(ntypd)
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      integer, intent (in)     :: invsat(natd),invsatnr(natd),nkpt
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      real,    intent (in)     :: taual(3,natd),rmt(ntypd)
      real,    intent (in)     :: bbmat(3,3)
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      real,    intent (in)     :: alph(ntypd),beta(ntypd)
      real,    intent (in)     :: qss(3,fullnqpts)
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      real,    intent (in)     :: sk2(n2d),phi2(n2d)
      type (od_sym),intent(in) :: ods
      integer, intent (in)     :: irank,isize,n3d
      integer, intent (in) :: nmzxyd,nmzd,jmtd,nlhd,nq3,nvac
      logical, intent (in) :: invs,invs2
      integer, intent (in) :: ntypsd,nkptd
      integer, intent (in) :: nlh(ntypsd),jri(ntypd),ntypsy(natd)
      real,    intent (in) :: dx(ntypd)
      real,    intent (in) :: rmsh(jmtd,ntypd)
      real,    intent (in) :: e1s,e2s
      integer, intent (in) :: ulo_der(nlod,ntypd)
      complex, intent (in) :: ustep(n3d)
      integer, intent (in) :: k1d,k2d,k3d,nop2
      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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      logical, intent (in) :: slice
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      integer, intent (in) :: kk,nnne
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      integer, intent (in) :: nv2d,nmzxy,nmz,nq2
      real,    intent (in) :: delz,area,z1,volint
      integer, intent (in) :: ig2(n3d)
      real,    intent (in) :: tau(3,nop)
      logical, intent (in) :: symor
      real,    intent (in) :: ef
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      logical, intent (in) :: l_sgwf
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c      real,intent(inout)   :: fermi_weights(:,:,:) !(neigd,nkptd,jspd)

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      character(len=12) :: fending
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      integer :: i,nkpts,ikpt,nkqpts,iqpt
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      real(4) :: delta3,time_lapw_expand,delta2,time_lapw_plot
      logical :: l_need_fft,l_file
      integer :: hopmin_z,hopmax_z
      integer :: hopmin_y,hopmax_y
      integer :: hopmin_x,hopmax_x
      integer             :: ii
      integer             :: rvecnum,rvecind,num(3),int_dummy
      integer,allocatable :: rvec(:,:),ndegen(:)
      real                :: scale
      real                :: kpoints(3,fullnkpts)
      integer             :: r1,r2,r3,spinspin,num_angl
      logical             :: l_nocosoc

      l_nocosoc=.false.
      if(l_soc)l_nocosoc=.true.
      if(l_noco)l_nocosoc=.true.

c***************************************************
c     Read in the kpoints from w90kpts or kpts.
c***************************************************      
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      call wann_get_kpts(input,kpts,
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     >         wann%l_bzsym,film,odi%d1,.false.,
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     <         nkpts,kpoints)
      if (nkpts /= fullnkpts)
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     +  CALL juDFT_error ('mismatch in number of kpoints',
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     +                  calledby="wann_postproc")
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      call wann_get_kpts(input,kpts,
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     >         wann%l_bzsym,film,odi%d1,.true.,
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     <         nkpts,kpoints)
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c*********************************************************
c     Find out the structure of k-point set.
c*********************************************************
      call wann_get_mp(
     >         fullnkpts,kpoints,
     <         num)

      if(wann%l_wannierize.and.l_p0)then
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#ifndef CPP_WANN
         WRITE(*,*) 'At this point a wannierization has to be performed'
         WRITE(*,*) 'but the Wannier90 library is not linked!'
         CALL juDFT_error ('Wannierization without Wannier90 library',
     +                     calledby="wann_postproc")
#else
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         call wann_wannierize(
     >            film,wann%l_bzsym,jspins,
     >            natd,pos,amat,bmat,ntype,neq,zatom)
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#endif
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      endif

      if(wann%l_dipole2.and.l_p0)then
         call wann_dipole2(
     >            jspins,pos,omtil,natd,
     >            (l_soc.or.l_noco))
      endif   

      if(wann%l_dipole.and.l_p0)then
         call wann_dipole(
     >            jspins,omtil,natd,pos,amat,
     >            ntype,neq,zatom)
      endif

#ifdef CPP_TOPO
      if(wann%l_nedrho.and.l_p0)then
         call wann_nedrho(
     >       fullnkpts,area,ef,
     <       fermi_weights)
      endif
#endif

      if(wann%l_byenergy) i=3
      if(wann%l_bynumber) i=2
      if(wann%l_byindex)  i=1

      if(wann%l_plotw90)then
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         CALL juDFT_error("not in this version",
     +                    calledby ="wann_postproc")
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c         call wann_plotw90(i,wann%band_min,wann%band_max,numbands,nwfs,
c     >   l_dulo,l_noco,l_ss,lmaxd,ntypd,
c     >      neigd,natd,nop,nvd,jspd,nbasfcn,llod,nlod,ntype,
c     >      nwdd,omtil,nlo,llo,lapw_l,invtab,mrot,ngopr,neq,lmax,
c     >      invsat,invsatnr,nkpt,taual,rmt,amat,bmat,bbmat,alph,
c     >      beta,qss,sk2,phi2,odi,ods,irank,isize,n3d,nmzxyd,nmzd,
c     >      jmtd,nlhd,nq3,nvac,invs,invs2,film,nlh,jri,ntypsd,
c     >      ntypsy,jspins,nkptd,dx,n2d,rmsh,e1s,e2s,ulo_der,
c     >      ustep,ig,k1d,k2d,k3d,rgphs,slice,kk,nnne,
c     >      z1,nv2d,nmzxy,nmz,delz,ig2,area,tau,zatom,nq2,nop2,
c     >      volint,symor,pos,ef,wann%l_bzsym,irecl)

      endif

      l_need_fft=.false.
      if(wann%l_hopping.or.wann%l_nablars.or.
     &   wann%l_nablapaulirs.or.wann%l_pauli.or.
     &   wann%l_perpmagrs.or.wann%l_socmatrs.or.
     &   wann%l_torquers.or.wann%l_offdiposoprs.or.
     &   wann%l_socspicomrs.or.wann%l_spindisprs.or.
     &   wann%l_anglmomrs .or.wann%l_perturbrs.or.
     &   wann%l_orbcomprs.or.wann%l_rmat)l_need_fft=.true.

      if(l_need_fft.and.l_p0)then

       if(.false.)then !specify r-mesh by its boundaries
         hopmin_z=-5;hopmax_z=5
         hopmin_x=0;hopmax_x=0
         hopmin_y=0;hopmax_y=0
         rvecnum=(hopmax_z-hopmin_z+1)
         if(.not.odi%d1.and.film)then
           hopmin_x=-5;hopmax_x=5
           hopmin_y=-5;hopmax_y=5
           hopmin_z=0;     hopmax_z=0
         else
           hopmin_x=-5;hopmax_x=5
           hopmin_y=-5;hopmax_y=5
         endif
         rvecnum=        (hopmax_z-hopmin_z+1)
         rvecnum=rvecnum*(hopmax_y-hopmin_y+1)
         rvecnum=rvecnum*(hopmax_x-hopmin_x+1)

         allocate(rvec(3,rvecnum))
         rvecind=0
         do r3=hopmin_z,hopmax_z
          do r2=hopmin_y,hopmax_y
           do r1=hopmin_x,hopmax_x
            rvecind=rvecind+1
            if (rvecind > rvecnum)
     +        CALL juDFT_error ('mismatch in number of kpoints',
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     +                         calledby="wann_postproc")
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            rvec(1,rvecind)=r1
            rvec(2,rvecind)=r2
            rvec(3,rvecind)=r3
           enddo !r1
          enddo !r2
         enddo !r3
       else !determine optimal r-mesh
         call wann_wigner_seitz(
     >       .true.,num,amat,0,
     <       rvecnum,rvec,ndegen)
         allocate(rvec(3,rvecnum))
         allocate(ndegen(rvecnum))
         call wann_wigner_seitz(
     >       .false.,num,amat,rvecnum,
     <       int_dummy,rvec,ndegen)

         open(333,file='wig_vectors',recl=1000)
         do ii=1,rvecnum
            write(333,*)ii,rvec(1,ii),rvec(2,ii),rvec(3,ii),
     &             ndegen(ii)
         enddo
         close(333)

       endif

      endif

      if(wann%l_hopping.and.l_p0) then
         call wann_hopping(
     >       rvecnum,rvec,kpoints,
     >       jspins,fullnkpts,wann%l_bzsym,film,odi%d1,
     >       l_nocosoc,wann%band_min,wann%band_max,
     >       neigd,wann%l_socmmn0,wann%l_ndegen,ndegen,
     >       wann%wan90version,wann%l_unformatted)
      endif

      if(wann%l_nablars.and.l_p0) then
         call wann_nabla_rs(
     >       rvecnum,rvec,kpoints,
     >       jspins,fullnkpts,wann%l_bzsym,film,odi%d1,
     >       l_soc,wann%band_min,wann%band_max,
     >       neigd,.false.,
     >       wann%wan90version)
      endif  

      if(wann%l_orbcomprs.and.l_p0)then
         num_angl=9
         if(wann%l_oc_f)num_angl=16
         call wann_fft5(
     >          .false.,
     >          num_angl,wann%oc_num_orbs,
     >          'WF1.orbcomp','orbcomp.1',
     >          rvecnum,rvec,kpoints,
     >          1,fullnkpts,film,
     >          l_soc,wann%band_min,wann%band_max,neigd,
     >          wann%wan90version)
         if( jspins.eq.2 )then
            spinspin=2
            if(l_soc.or.l_noco)spinspin=1
            call wann_fft5(
     >             .false.,
     >             num_angl,wann%oc_num_orbs,
     >             'WF2.orbcomp','orbcomp.2',
     >             rvecnum,rvec,kpoints,
     >             spinspin,fullnkpts,film,
     >             l_soc,wann%band_min,wann%band_max,neigd,
     >             wann%wan90version)
         endif   
      endif
 
      if(wann%l_rmat)then
        call wann_rmat(
     >      bmat,amat,
     >      rvecnum,rvec,kpoints,
     >      jspins,fullnkpts,wann%l_bzsym,film,odi%d1,
     >      l_nocosoc,wann%band_min,wann%band_max,
     >      neigd,.false.,wann%wan90version)
      endif

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       if(wann%l_anglmomrs.and.l_p0)then
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        call wann_fft4(
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     >       'WF1.anglmom',
     >       'anglmomrs.1',.false.,
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     >       rvecnum,rvec,kpoints,
     >       jspins,fullnkpts,wann%l_bzsym,film,odi%d1,
     >       l_soc,wann%band_min,wann%band_max,neigd,
     >       .false.,wann%wan90version)
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       endif
 
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#ifdef CPP_TOPO
      if(wann%l_offdiposoprs.and.l_p0)then
         call wann_offdiposop_rs(
     >       rvecnum,rvec,kpoints,
     >       jspins,fullnkpts,wann%l_bzsym,film,odi%d1,
     >       l_soc,wann%band_min,wann%band_max,neigd,
     >       .false.)
      endif

      if(wann%l_spindisprs.and.l_p0)then
          call wann_fft5(
     >       rvecnum,rvec,kpoints,
     >       jspins,fullnkpts,wann%l_bzsym,film,odi%d1,
     >       l_soc,wann%band_min,wann%band_max,neigd,
     >       .false.)
      endif   

      if(wann%l_perturbrs.and.l_p0)then
          call wann_fft3(
     >       'WF1.perturb'  ,'perturbrs.1'  ,.false.,
     >       rvecnum,rvec,kpoints,
     >       jspins,fullnkpts,wann%l_bzsym,film,odi%d1,
     >       l_soc,wann%band_min,wann%band_max,neigd,
     >       .false.)
      endif

      if(wann%l_socspicomrs.and.l_p0)then
        if(l_soc)then
          call wann_fft4(
     >       'WF1.socspicom','socspicomrs.1',.true.,
     >       rvecnum,rvec,kpoints,
     >       jspins,fullnkpts,wann%l_bzsym,film,odi%d1,
     >       l_soc,wann%band_min,wann%band_max,neigd,
     >       .false.)
        else
          call wann_fft6(
     >       rvecnum,rvec,kpoints,
     >       jspins,fullnkpts,wann%l_bzsym,film,odi%d1,
     >       l_soc,wann%band_min,wann%band_max,neigd,
     >       .false.)
        endif  
      endif



      if(wann%l_torquers.and.l_p0) then
         call wann_torque_rs(
     >       ntype,neq,rvecnum,rvec,kpoints,
     >       jspins,fullnkpts,wann%l_bzsym,film,odi%d1,
     >       l_soc,wann%band_min,wann%band_max,
     >       neigd,.false.)
      endif  
#endif
      if (wann%l_nablapaulirs.and.l_p0)then
         call wann_nabla_pauli_rs(
     >       rvecnum,rvec,kpoints,
     >       jspins,fullnkpts,wann%l_bzsym,film,odi%d1,
     >       l_soc,wann%band_min,wann%band_max,
     >       neigd,.false.,wann%wan90version)
      endif   

      if (wann%l_pauli.and.l_p0)then
         call wann_pauli_rs(
     >       rvecnum,rvec,kpoints,
     >       jspins,fullnkpts,wann%l_bzsym,film,odi%d1,
     >       l_nocosoc,wann%band_min,wann%band_max,
     >       neigd,.false.,wann%l_ndegen,ndegen,
     >       wann%wan90version,wann%l_unformatted)
      endif

      if (wann%l_perpmagrs.and.l_p0)then
         call wann_perpmag_rs(
     >       rvecnum,rvec,kpoints,
     >       jspins,fullnkpts,wann%l_bzsym,film,odi%d1,
     >       l_soc,wann%band_min,wann%band_max,
     >       neigd,.false.,wann%l_ndegen,ndegen,wann%wan90version,
     >       wann%l_unformatted)
      endif

      if (wann%l_socmatrs.and.l_p0)then
         call wann_socmat_rs(
     >       rvecnum,rvec,kpoints,
     >       jspins,fullnkpts,wann%l_bzsym,film,odi%d1,
     >       l_soc,wann%band_min,wann%band_max,
     >       neigd,.false.,wann%wan90version)
      endif

      if(wann%l_plot_umdat)then
         call wann_plot_um_dat(
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     >      DIMENSION,stars,vacuum,atoms,sphhar,input,sym,mpi,
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     >      lapw,oneD,noco,cell,vTot,enpara,eig_id,l_real,
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     >      mpi_comm,i,wann%band_min,wann%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,
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     >      beta,qss(:,1),sk2,phi2,odi,ods,irank,isize,n3d,nmzxyd,nmzd,
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     >      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,
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     >      volint,symor,pos,ef,wann%l_bzsym,wann%l_proj_plot,
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     >      wann%wan90version)
      endif


      call cpu_time(delta2)
      if(wann%l_lapw.and.l_p0)then
         call wannier_to_lapw(
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     >      mpi_comm,eig_id,l_real,
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     >      input,lapw,oneD,noco,sym,cell,atoms,stars,vacuum,sphhar,
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     >      vTot,
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     >      l_soc,wann%unigrid,i,wann%band_min,wann%band_max,
474 475
     >      l_dulo,l_noco,l_ss,lmaxd,ntypd,
     >      neigd,natd,nop,nvd,jspd,nbasfcn,llod,nlod,ntype,
476
     >      omtil,nlo,llo,lapw_l,invtab,mrot,ngopr,neq,lmax,
477
     >      invsat,invsatnr,nkpt,taual,rmt,amat,bmat,bbmat,alph,
478
     >      beta,qss(:,1),sk2,phi2,odi,ods,irank,isize,n3d,nmzxyd,nmzd,
479 480 481 482
     >      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,
483
     >      volint,symor,pos,ef,wann%l_bzsym,wann%l_proj_plot,
484 485 486 487 488 489 490 491 492 493 494
     >      wann%wan90version)
      endif

      if(wann%l_lapw_kpts)then
#ifdef DCPP_WANN_EXT
         call wannier_to_lapw_kpts(
     >      unigrid,i,wann%band_min,wann%band_max,
     >      l_dulo,l_noco,l_ss,lmaxd,ntypd,
     >      neigd,natd,nop,nvd,jspd,nbasfcn,llod,nlod,ntype,
     >      nwdd,omtil,nlo,llo,lapw_l,invtab,mrot,ngopr,neq,lmax,
     >      invsat,invsatnr,nkpt,taual,rmt,amat,bmat,bbmat,alph,
495
     >      beta,qss(:,1),sk2,phi2,odi,ods,irank,isize,n3d,nmzxyd,nmzd,
496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513
     >      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,wann%l_bzsym,wann%l_proj_plot,irecl)
#else
         CALL juDFT_error("not yet tested in this release",calledby
     +        ="wann_postproc")
#endif
      endif
      if(wann%l_lapw_gfleur)then
#ifdef DCPP_WANN_EXT
         call wannier_lapw_gfleur(
     >      gfthick,gfcut,i,wann%band_min,wann%band_max,
     >      l_dulo,l_noco,l_ss,lmaxd,ntypd,
     >      neigd,natd,nop,nvd,jspd,nbasfcn,llod,nlod,ntype,
     >      nwdd,omtil,nlo,llo,lapw_l,invtab,mrot,ngopr,neq,lmax,
     >      invsat,invsatnr,nkpt,taual,rmt,amat,bmat,bbmat,alph,
514
     >      beta,qss(:,1),sk2,phi2,odi,ods,irank,isize,n3d,nmzxyd,nmzd,
515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547
     >      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,wann%l_bzsym,wann%l_proj_plot,irecl)
#else
         CALL juDFT_error("not yet tested in this release",calledby
     +        ="wann_postproc")
#endif
      endif

      call cpu_time(delta3)
      time_lapw_expand=delta3-delta2

      call cpu_time(delta2)
      if(wann%l_plot_lapw.and.l_p0)then
         CALL juDFT_error("not yet tested in this release",calledby
     +        ="wann_postproc")
c         call wann_plot_from_lapw(
c     >     nv2d,jspins,odi,ods,n3d,nmzxyd,n2d,
c     >     ntypsd,
c     >     ntype,lmaxd,jmtd,natd,nmzd,neq,nq3,nvac,
c     >     nmz,nmzxy,nq2,nop,nop2,volint,film,slice,symor,
c     >     invs,invs2,z1,delz,ngopr,ntypsy,jri,pos,zatom,
c     >     lmax,mrot,tau,rmsh,invtab,amat,bmat,bbmat,nnne,kk,
c     >     nlod,llod,lmd,omtil,nlo,llo)
      endif
      call cpu_time(delta3)
      time_lapw_plot=delta3-delta2

      write(6,*)"time_lapw_expand=",time_lapw_expand
      write(6,*)"time_lapw_plot=",time_lapw_plot

548 549 550 551 552 553
      if(wann%l_finishnocoplot.and.l_p0) then
c         write(*,*)'doing the UNK mixing'
c         write(*,*)'alph',alph
c         write(*,*)'beta',beta
c         nkqpts=fullnkpts
c         if(l_sgwf) nkqpts=fullnkpts*fullnqpts 
554
         call wann_nocoplot(atoms,slice,nnne,!nslibd
555 556 557 558 559 560
     >                      amat,bmat,fullnkpts,odi,film,
     >                      natd,ntypd,jmtd,ntype,neq,pos,
     >                      jri,rmsh,alph,beta,fullnqpts,qss,
     >                      z1,zatom)
      endif

561 562
      end subroutine wann_postproc
      end module m_wann_postproc