get wann_setup interface working for wannier 1.1/2 and 2.0 with wan90version...

get wann_setup interface working for wannier 1.1/2 and 2.0 with wan90version input in the most brutal way by copying the wann_postproc_setup again and adjusting the interface

wannier/CMakeLists.txt

@@ -67,6 +67,7 @@ wannier/wann_postproc.F
 wannier/wann_postproc_setup4.F
 wannier/wann_postproc_setup5.F
 wannier/wann_postproc_setup.F
+wannier/wann_postproc_setup2.F
 wannier/wann_projgen.F
 wannier/wann_projmethod.F
 wannier/wann_radovlp_integrals.F

wannier/wann_optional.f

@@ -84,7 +84,8 @@ c-----generate WF1.win and bkpts
      >            atoms%nat,atoms%taual,atoms%zatom,atoms%ntype,
      >            atoms%ntype,atoms%neq,wann%l_bzsym,input%film,
      >            oneD%odi%d1,wann%l_ms,wann%l_sgwf,wann%l_socgwf,
-     >            wann%aux_latt_const,wann%param_file,wann%l_dim)
+     >            wann%aux_latt_const,wann%param_file,wann%l_dim,
+     >            wann%wan90version)
       endif
 
 c-----calculate polarization, if not wannierize

wannier/wann_postproc_setup.F

@@ -65,8 +65,7 @@ c******************************************************
      +    atoms_cart_loc, gamma_only_loc, spinors_loc, nntot_loc,
      +    nnlist_loc, nncell_loc, num_bands_loc, num_wann_loc,
      +    proj_site_loc, proj_l_loc, proj_m_loc, proj_radial_loc,
-     +    proj_z_loc, proj_x_loc, proj_zona_loc, exclude_bands_loc,
-     +    proj_s_loc,proj_s_qaxis_loc)
+     +    proj_z_loc, proj_x_loc, proj_zona_loc, exclude_bands_loc)
 
          implicit none
          integer, parameter :: dp = selected_real_kind(15,300)
@@ -108,10 +107,6 @@ c******************************************************
      +      proj_zona_loc
          integer, dimension(num_bands_tot), intent(out) ::
      +      exclude_bands_loc
-         integer, dimension(num_bands_tot), optional, intent(out) ::
-     +      proj_s_loc
-         real(kind=dp), dimension(3,num_bands_tot), optional,
-     +      intent(out) :: proj_s_qaxis_loc
         end subroutine wannier_setup
       end interface
 

wannier/wann_postproc_setup2.F

+!--------------------------------------------------------------------------------
+! 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.
+!--------------------------------------------------------------------------------
+
+      MODULE m_wann_postproc_setup2
+#ifdef CPP_WANN
+      CONTAINS
+      SUBROUTINE wann_postproc_setup2(
+     >           natd,nkpts,kpoints,amat,bmat,
+     >           num,num_bands,ntype,neq,
+     >           zatom,taual,namat,seed,bkpts_filename)
+c******************************************************
+c     Call the Wannier90 setup routine.
+c     interface corresponding to wannier version 2.0
+c     Purpose: get the file of nearest-neighbor kpoints
+c     Frank Freimuth
+c******************************************************
+      IMPLICIT NONE
+
+      integer, intent(in)         :: natd
+      integer, intent(in)         :: nkpts
+      real,    intent(in)         :: kpoints(3,nkpts)
+      real,    intent(in)         :: amat(3,3)
+      real,    intent(in)         :: bmat(3,3)
+      integer, intent(in)         :: num(3)
+      integer, intent(in)         :: num_bands
+      integer, intent(in)         :: ntype
+      integer, intent(in)         :: neq(ntype)
+      real,    intent(in)         :: zatom(ntype)
+      real,    intent(in)         :: taual(:,:)
+      character(len=2),intent(in) :: namat(0:103)
+      character(len=*),intent(in) :: seed    ! QPOINTS
+      character(len=*),intent(in) :: bkpts_filename ! QPOINTS
+
+      integer             :: i,j,at
+      character(len=50)   :: seedname
+      integer             :: num_atoms
+      character(len=2)    :: atom_symbols(natd)
+      logical             :: gamma_only
+      logical             :: spinors
+      integer,parameter   :: num_nnmax=12
+      integer             :: nntot
+      integer             :: nnlist(nkpts,num_nnmax)
+      integer             :: nncell(3,nkpts,num_nnmax)
+      integer             :: num_bands2
+      integer             :: num_wann2
+      real                :: proj_site(3,num_bands)
+      integer             :: proj_l(num_bands)
+      integer             :: proj_m(num_bands)
+      integer             :: proj_radial(num_bands)
+      real                :: proj_z(3,num_bands)
+      real                :: proj_x(3,num_bands)
+      real                :: proj_zona(num_bands)
+      integer             :: exclude_bands(num_bands)
+      integer             :: nn,ikpt
+      real                :: pos(3,natd)
+
+
+      ! Taken from wannier90-2.0/src/wannier_lib.F90
+      interface
+        subroutine wannier_setup(seed__name, mp_grid_loc, num_kpts_loc,
+     +    real_lattice_loc, recip_lattice_loc, kpt_latt_loc,
+     +    num_bands_tot, num_atoms_loc, atom_symbols_loc,
+     +    atoms_cart_loc, gamma_only_loc, spinors_loc, nntot_loc,
+     +    nnlist_loc, nncell_loc, num_bands_loc, num_wann_loc,
+     +    proj_site_loc, proj_l_loc, proj_m_loc, proj_radial_loc,
+     +    proj_z_loc, proj_x_loc, proj_zona_loc, exclude_bands_loc,
+     +    proj_s_loc,proj_s_qaxis_loc)
+
+         implicit none
+         integer, parameter :: dp = selected_real_kind(15,300)
+         integer, parameter :: num_nnmax=12
+         character(len=*), intent(in) :: seed__name
+         integer, dimension(3), intent(in) :: mp_grid_loc
+         integer, intent(in) :: num_kpts_loc
+         real(kind=dp), dimension(3,3), intent(in) :: real_lattice_loc
+         real(kind=dp), dimension(3,3), intent(in) :: recip_lattice_loc
+         real(kind=dp), dimension(3,num_kpts_loc), intent(in) ::
+     +      kpt_latt_loc
+         integer, intent(in) :: num_bands_tot
+         integer, intent(in) :: num_atoms_loc
+         character(len=*), dimension(num_atoms_loc), intent(in) ::
+     +      atom_symbols_loc
+         real(kind=dp), dimension(3,num_atoms_loc), intent(in) ::
+     +      atoms_cart_loc
+         logical, intent(in) :: gamma_only_loc
+         logical, intent(in) :: spinors_loc
+
+         integer, intent(out) :: nntot_loc
+         integer, dimension(num_kpts_loc,num_nnmax), intent(out) ::
+     +      nnlist_loc
+         integer,dimension(3,num_kpts_loc,num_nnmax), intent(out) ::
+     +      nncell_loc
+         integer, intent(out) :: num_bands_loc
+         integer, intent(out) :: num_wann_loc
+         real(kind=dp), dimension(3,num_bands_tot), intent(out) ::
+     +      proj_site_loc
+         integer, dimension(num_bands_tot), intent(out) :: proj_l_loc
+         integer, dimension(num_bands_tot), intent(out) :: proj_m_loc
+         integer, dimension(num_bands_tot), intent(out) ::
+     +      proj_radial_loc
+         real(kind=dp), dimension(3,num_bands_tot), intent(out) ::
+     +      proj_z_loc
+         real(kind=dp), dimension(3,num_bands_tot), intent(out) ::
+     +      proj_x_loc
+         real(kind=dp), dimension(num_bands_tot), intent(out) ::
+     +      proj_zona_loc
+         integer, dimension(num_bands_tot), intent(out) ::
+     +      exclude_bands_loc
+         integer, dimension(num_bands_tot), optional, intent(out) ::
+     +      proj_s_loc
+         real(kind=dp), dimension(3,num_bands_tot), optional,
+     +      intent(out) :: proj_s_qaxis_loc
+        end subroutine wannier_setup
+      end interface
+
+      do j=1,natd
+         pos(:,j)=matmul(amat(:,:),taual(:,j))
+      enddo
+
+      !seedname='WF1'
+      seedname=seed
+      gamma_only=.false.
+      spinors=.false.
+
+      num_atoms=0
+      do i=1,ntype
+         at=nint(zatom(i))
+         do j=1,neq(i)
+            num_atoms=num_atoms+1
+            atom_symbols(num_atoms)=namat(at)
+         enddo !j
+      enddo !i
+
+c**********************************************************
+c     Call Wannier90 routine for preparation.
+c**********************************************************
+      call wannier_setup(
+     >     seedname,num,
+     >     nkpts,
+     >     transpose(amat),bmat,
+     >     kpoints,num_bands, 
+     >     num_atoms,atom_symbols,pos, 
+     >     gamma_only,spinors, 
+     >     nntot,nnlist,nncell,num_bands2,
+     >     num_wann2,
+     >     proj_site,proj_l,proj_m,
+     >     proj_radial,proj_z, 
+     >     proj_x,proj_zona,exclude_bands)
+
+c******************************************************
+c           write bkpts
+c******************************************************
+      open(202,file=bkpts_filename,form='formatted')
+      write (202,'(i4)') nntot
+      do ikpt=1,nkpts
+        do nn=1,nntot
+          write (202,'(2i6,3x,3i4)') 
+c     &     ikpt,bpt(nn,ikpt),(gb(i,nn,ikpt),i=1,3)
+     &     ikpt,nnlist(ikpt,nn),(nncell(i,ikpt,nn),i=1,3)
+        enddo
+      enddo
+      close(202)
+
+
+      END SUBROUTINE wann_postproc_setup2
+#endif
+      END MODULE m_wann_postproc_setup2

wannier/wann_wan90prep.F

@@ -15,9 +15,10 @@ c**********************************************************
       SUBROUTINE wann_wan90prep(
      >      jspins,amat,bmat,natd,taual_inp,zatom,ntype,
      >      ntypd,neq,l_bzsym,film,l_onedimens,l_ms,l_sgwf,l_socgwf,
-     >      aux_latt_const,param_file,l_dim)
+     >      aux_latt_const,param_file,l_dim,wan90version)
 
       USE m_wann_postproc_setup
+      USE m_wann_postproc_setup2
       USE m_wann_postproc_setup4
       USE m_wann_postproc_setup5
       use m_wann_get_mp
@@ -40,6 +41,8 @@ c**********************************************************
       real,intent(in)     :: zatom(ntype)
       integer,intent(in)  :: neq(ntypd)
       logical,intent(in)  :: l_onedimens
+      integer,intent(in)  :: wan90version
+
 
       character(len=20),intent(in) :: param_file
 
@@ -200,10 +203,17 @@ c******************************************************
 c     call wannier90 routines to get bkpts
 c******************************************************
 #ifdef CPP_WANN
-      call wann_postproc_setup(
+      IF(wan90version.le.2)then !wanversion 1.1 and 1.2
+        call wann_postproc_setup(
+     >         natd,nkpts,kpoints,amat_ang,bmat_ang,
+     >         num,num_bands,ntype,neq,
+     >         zatom,taual,namat,win_filename,'bkpts')
+	  else !wanversion 2.0
+        call wann_postproc_setup2(
      >         natd,nkpts,kpoints,amat_ang,bmat_ang,
      >         num,num_bands,ntype,neq,
      >         zatom,taual,namat,win_filename,'bkpts')
+	  endif
 #else
       WRITE(*,*) 'The code is supposed to perform the Wannier setup'
       WRITE(*,*) 'but the Wannier90 library is not linked.'
@@ -234,10 +244,17 @@ c******************************************************
      >      qpoints,zatom,taual_q,namat,3)
 
 #ifdef CPP_WANN
-      call wann_postproc_setup(
+      if(wan90version.le.2)then !wanversion 1.1 and 1.2
+        call wann_postproc_setup(
+     >         natd,nqpts,qpoints,amat_ang_q,bmat_ang_q,
+     >         numq,num_bands,ntype,neq,
+     >         zatom,taual_q,namat,'WF1_q','bqpts')
+	  else !wanversion 2.0
+        call wann_postproc_setup2(
      >         natd,nqpts,qpoints,amat_ang_q,bmat_ang_q,
      >         numq,num_bands,ntype,neq,
      >         zatom,taual_q,namat,'WF1_q','bqpts')
+	  endif
 #else
       WRITE(*,*) 'The code is supposed to perform the Wannier setup'
       WRITE(*,*) 'but the Wannier90 library is not linked.'