Reactivating Wannier code

libxc-git @ ca6f7114

-Subproject commit 3cb2231abf1d47fbd8b3e21c8478e9f26a73ce5f
+Subproject commit ca6f7114b9fffe0964ca9e8d24e09ef15b300316

main/fleur.F90

@@ -103,7 +103,7 @@ CONTAINS
     ! local scalars
     INTEGER :: eig_id,archiveType
     INTEGER :: n,iter,iterHF
-    LOGICAL :: l_opti,l_cont,l_qfix,l_wann_inp,l_real
+    LOGICAL :: l_opti,l_cont,l_qfix,l_real
     REAL    :: fix
 #ifdef CPP_MPI
     INCLUDE 'mpif.h'
@@ -124,16 +124,11 @@ CONTAINS
     IF (l_opti) CALL optional(mpi,atoms,sphhar,vacuum,dimension,&
                               stars,input,sym,cell,sliceplot,obsolete,xcpot,noco,oneD)
 
-    !+Wannier (start)
-    INQUIRE (file='wann_inp',exist=l_wann_inp)
-    input%l_wann = input%l_wann.OR.l_wann_inp
     IF (input%l_wann.AND.(mpi%irank==0).AND.(.NOT.wann%l_bs_comf)) THEN
        IF(mpi%isize.NE.1) CALL juDFT_error('No Wannier+MPI at the moment',calledby = 'fleur')
        CALL wann_optional(input,kpts,atoms,sym,cell,oneD,noco,wann)
     END IF
-    IF (wann%l_gwf) input%itmax = 1
-    !-Wannier (end)
-
+  
     iter     = 0
     iterHF   = 0
     l_cont = (iter < input%itmax)
@@ -335,14 +330,13 @@ CONTAINS
           ENDIF
 
           
-!!$          !+Wannier functions
-!!$          IF ((input%l_wann).AND.(.NOT.wann%l_bs_comf)) THEN
-!!$             CALL wannier(DIMENSION,mpi,input,kpts,sym,atoms,stars,vacuum,sphhar,oneD,&
-!!$                  wann,noco,cell,enpara,banddos,sliceplot,vTot,results,&
-!!$                  eig_idList,(sym%invs).AND.(.NOT.noco%l_soc).AND.(.NOT.noco%l_noco),kpts%nkpt)
-!!$          END IF
-!!$          IF (wann%l_gwf) CALL juDFT_error("provide wann_inp if l_gwf=T", calledby = "fleur")
-!!$          !-Wannier
+          !+Wannier functions
+          IF ((input%l_wann).AND.(.NOT.wann%l_bs_comf)) THEN
+             CALL wannier(DIMENSION,mpi,input,kpts,sym,atoms,stars,vacuum,sphhar,oneD,&
+                  wann,noco,cell,enpara,banddos,sliceplot,vTot,results,&
+                  (/eig_id/),(sym%invs).AND.(.NOT.noco%l_soc).AND.(.NOT.noco%l_noco),kpts%nkpt)
+          END IF
+          !-Wannier
 
           ! charge density generation
           CALL timestart("generation of new charge density (total)")

wannier/CMakeLists.txt

@@ -52,7 +52,6 @@ wannier/wann_mmnk_symm.f
 wannier/wann_nabla_pauli_rs.f
 wannier/wann_nabla_rs.f
 wannier/wann_nocoplot.F
-wannier/wann_optional.f
 wannier/wann_orbcomp.f
 #wannier/wann_orbmag.F
 wannier/wann_pauli_rs.F
@@ -99,4 +98,5 @@ wannier/bs_comfort.F
 set(fleur_F90 ${fleur_F90}
 wannier/init_wannier_defaults.f90
 wannier/wann_read_inp.f90
+wannier/wann_optional.f90
 )

wannier/init_wannier_defaults.f90

@@ -23,7 +23,7 @@ SUBROUTINE initWannierDefaults(wann)
 
    TYPE(t_wann), INTENT(INOUT) :: wann
 
-   wann%wan90version = 2 ! Set the standard to Wannier90-1.2
+   wann%wan90version = 3 ! Set the standard to Wannier90-1.2
 
    wann%oc_num_orbs = 0
 !        integer,allocatable :: oc_orbs(:)

wannier/wann_optional.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_optional
-      use m_juDFT
-      contains
-      subroutine wann_optional(input,kpts,atoms,sym,cell,oneD,noco,wann)
-c**************************************************
-c     Make preparations for the calculation of 
-c     Wannier functions.
-c     Frank Freimuth
-c**************************************************
-      use m_types
-      use m_wann_read_inp
-      use m_wann_projgen
-      use m_wann_kpointgen
-      use m_wann_w90kpointgen
-      use m_wann_kptsreduc
-      use m_wann_kptsreduc2
-      use m_wann_wan90prep
-      use m_wann_dipole3
-      use m_wann_dipole
-
-      implicit none
-
-      TYPE(t_input),     INTENT(IN)    :: input
-      TYPE(t_kpts),      INTENT(IN)    :: kpts
-      TYPE(t_atoms),     INTENT(IN)    :: atoms
-      TYPE(t_sym),       INTENT(IN)    :: sym
-      TYPE(t_cell),      INTENT(IN)    :: cell
-      TYPE(t_oneD),      INTENT(IN)    :: oneD
-      TYPE(t_noco),      INTENT(IN)    :: noco
-      TYPE(t_wann),      INTENT(INOUT) :: wann
-
-      integer       :: num_wann(2)
-      logical       :: l_nocosoc
-
-      l_nocosoc=noco%l_noco.or.noco%l_soc
-
-c-----read the input file to determine what to do
-      call wann_read_inp(input,.true.,wann)
-
-c-----generate projection-definition-file
-      if(wann%l_projgen) then
-         call wann_projgen(
-     >      atoms%ntype,atoms%neq,atoms%nat,atoms%zatom,l_nocosoc,wann)
-         wann%l_stopopt=.true.
-      endif
-
-c-----generate k-point-files
-      if(wann%l_kpointgen) then
-             call wann_kpointgen()
-             wann%l_stopopt=.true.
-      endif
-      if(wann%l_w90kpointgen) then
-             call wann_w90kpointgen()
-             wann%l_stopopt=.true.
-      endif
-
-c-----find Wannier-irreducible part of BZ
-      if(wann%l_kptsreduc)then
-         call wann_kptsreduc(
-     >            sym%nop,sym%mrot,cell%bmat,sym%tau,input%film,
-     >            oneD%odi%d1,l_nocosoc)
-         wann%l_stopopt=.true.
-      endif
-
-c-----find Wannier-irreducible part of BZ
-      if(wann%l_kptsreduc2)then
-         call wann_kptsreduc2(
-     >            wann%mhp,
-     >            sym%nop,sym%mrot,cell%bmat,sym%tau,input%film,
-     >            oneD%odi%d1,l_nocosoc)
-         wann%l_stopopt=.true.
-      endif
-
-c-----generate WF1.win and bkpts
-      if(wann%l_prepwan90)then
-         call wann_wan90prep(input,kpts,
-     >            input%jspins,cell%amat,cell%bmat,
-     >            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%wan90version)
-      endif
-
-c-----calculate polarization, if not wannierize
-c-----if wannierize, then calculate polarization later (after wannierize)
-      if(wann%l_dipole3.and..not.wann%l_wannierize)then
-         num_wann(1)=wann%band_max(1)-wann%band_min(1)+1
-         num_wann(2)=wann%band_max(2)-wann%band_min(2)+1
-         call wann_dipole3(
-     >            input%jspins,cell%omtil,atoms%nat,atoms%pos,
-     >            cell%amat,cell%bmat,atoms%taual,num_wann,
-     >            atoms%ntype,atoms%neq,atoms%zatom,l_nocosoc)
-         wann%l_stopopt=.true.
-      endif
-
-c-----calculate polarization, if not wannierize
-c-----if wannierize, then calculate polarization later (after wannierize)
-      if(wann%l_dipole.and..not.wann%l_wannierize)then
-         call wann_dipole(
-     >            input%jspins,cell%omtil,atoms%nat,atoms%pos,
-     >            cell%amat,atoms%ntype,atoms%neq,atoms%zatom)
-         wann%l_stopopt=.true.
-      endif
-
-      IF(wann%l_stopopt)  CALL juDFT_end("wann_optional done",1) ! The 1 is temporarily. Should be mpi%irank.
-
-      end subroutine wann_optional
-      end module m_wann_optional

wannier/wann_optional.f90

+!--------------------------------------------------------------------------------
+! 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_optional
+  USE m_juDFT
+CONTAINS
+  SUBROUTINE wann_optional(input,kpts,atoms,sym,cell,oneD,noco,wann)
+    !**************************************************
+    !     Make preparations for the calculation of 
+    !     Wannier functions.
+    !     Frank Freimuth
+    !**************************************************
+    USE m_types
+    USE m_wann_read_inp
+    USE m_wann_projgen
+    USE m_wann_kpointgen
+    USE m_wann_w90kpointgen
+    USE m_wann_kptsreduc
+    USE m_wann_kptsreduc2
+    USE m_wann_wan90prep
+    USE m_wann_dipole3
+    USE m_wann_dipole
+
+    IMPLICIT NONE
+
+    TYPE(t_input),     INTENT(IN)    :: input
+    TYPE(t_kpts),      INTENT(IN)    :: kpts
+    TYPE(t_atoms),     INTENT(IN)    :: atoms
+    TYPE(t_sym),       INTENT(IN)    :: sym
+    TYPE(t_cell),      INTENT(IN)    :: cell
+    TYPE(t_oneD),      INTENT(IN)    :: oneD
+    TYPE(t_noco),      INTENT(IN)    :: noco
+    TYPE(t_wann),      INTENT(INOUT) :: wann
+
+    INTEGER       :: num_wann(2)
+    LOGICAL       :: l_nocosoc
+
+    l_nocosoc=noco%l_noco.OR.noco%l_soc
+
+    !-----read the input file to determine what to do
+    CALL wann_read_inp(input,.TRUE.,wann)
+
+    !-----generate projection-definition-file
+    IF(wann%l_projgen) THEN
+       CALL wann_projgen(atoms%ntype,atoms%neq,atoms%nat,atoms%zatom,l_nocosoc,wann)
+       wann%l_stopopt=.TRUE.
+    ENDIF
+
+    !-----generate k-point-files
+    IF(wann%l_kpointgen) THEN
+       CALL wann_kpointgen()
+       wann%l_stopopt=.TRUE.
+    ENDIF
+    IF(wann%l_w90kpointgen) THEN
+       CALL wann_w90kpointgen()
+       wann%l_stopopt=.TRUE.
+    ENDIF
+
+    !-----find Wannier-irreducible part of BZ
+    IF(wann%l_kptsreduc)THEN
+       CALL wann_kptsreduc(sym%nop,sym%mrot,cell%bmat,sym%tau,input%film, oneD%odi%d1,l_nocosoc)
+       wann%l_stopopt=.TRUE.
+    ENDIF
+
+    !-----find Wannier-irreducible part of BZ
+    IF(wann%l_kptsreduc2)THEN
+       CALL wann_kptsreduc2(wann%mhp, sym%nop,sym%mrot,cell%bmat,sym%tau,input%film, oneD%odi%d1,l_nocosoc)
+       wann%l_stopopt=.TRUE.
+    ENDIF
+
+    !-----generate WF1.win and bkpts
+    IF(wann%l_prepwan90)THEN
+       CALL wann_wan90prep(input,kpts, input%jspins,cell%amat,cell%bmat, 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%wan90version)
+    ENDIF
+
+    !-----calculate polarization, if not wannierize
+    !-----if wannierize, then calculate polarization later (after wannierize)
+    IF(wann%l_dipole3.AND..NOT.wann%l_wannierize)THEN
+       num_wann(1)=wann%band_max(1)-wann%band_min(1)+1
+       num_wann(2)=wann%band_max(2)-wann%band_min(2)+1
+       CALL wann_dipole3(input%jspins,cell%omtil,atoms%nat,atoms%pos, cell%amat,cell%bmat,atoms%taual,&
+            num_wann, atoms%ntype,atoms%neq,atoms%zatom,l_nocosoc)
+       wann%l_stopopt=.TRUE.
+    ENDIF
+
+    !-----calculate polarization, if not wannierize
+    !-----if wannierize, then calculate polarization later (after wannierize)
+    IF(wann%l_dipole.AND..NOT.wann%l_wannierize)THEN
+       CALL wann_dipole(input%jspins,cell%omtil,atoms%nat,atoms%pos, cell%amat,atoms%ntype,&
+            atoms%neq,atoms%zatom)
+       wann%l_stopopt=.TRUE.
+    ENDIF
+
+    IF(wann%l_stopopt)  CALL juDFT_end("wann_optional done",1) ! The 1 is temporarily. Should be mpi%irank.
+
+  END SUBROUTINE wann_optional
+END MODULE m_wann_optional