Further refactoring of Wannier code. Should compile and run simple example~

wannier/CMakeLists.txt

@@ -4,9 +4,7 @@ wannier/eulerrot.f
 #wannier/w90kpunktgen.f
 wannier/wann_1dvacabcof.F
 wannier/wann_2dvacabcof.F
-wannier/wann_abinv.f
 wannier/wann_amn.f
-wannier/wann_anglmom.f
 wannier/wann_dipole2.f
 wannier/wann_dipole3.f
 wannier/wann_dipole_electronic.f
@@ -27,7 +25,6 @@ wannier/wann_gwf_commat.f
 wannier/wann_gwf_tools.f
 wannier/wann_gwf_write_mmnk.F
 wannier/wann_hopping.F
-wannier/wannier.F
 wannier/wannier_to_lapw.F
 wannier/wann_ioncharge_gen.f
 wannier/wann_kpointgen.f
@@ -52,7 +49,6 @@ wannier/wann_mmnk_symm.f
 wannier/wann_nabla_pauli_rs.f
 wannier/wann_nabla_rs.f
 wannier/wann_nocoplot.F
-wannier/wann_orbcomp.f
 #wannier/wann_orbmag.F
 wannier/wann_pauli_rs.F
 wannier/wann_perpmag_rs.f
@@ -62,7 +58,6 @@ wannier/wann_plot_symm.f
 wannier/wann_plot_um_dat.F
 wannier/wann_plot_vac.F
 #wannier/wann_plotw90.F
-wannier/wann_postproc.F
 wannier/wann_postproc_setup4.F
 wannier/wann_postproc_setup5.F
 wannier/wann_postproc_setup.F
@@ -99,6 +94,11 @@ set(fleur_F90 ${fleur_F90}
 wannier/init_wannier_defaults.f90
 wannier/wann_read_inp.f90
 wannier/wann_optional.f90
+wannier/wann_abinv.f90
+wannier/wann_anglmom.f90
+wannier/wannier.F90
+wannier/wann_orbcomp.f90
+wannier/wann_postproc.F90
 )
 if(FLEUR_USE_WANN)
 set(fleur_F90 ${fleur_F90}

wannier/uhu/wann_uHu.F

@@ -1100,9 +1100,7 @@ c***********************************************************
 
       DEALLOCATE(lapw_b%k1,lapw_b%k2,lapw_b%k3)
 
-      call wann_abinv(
-     >        ntypd,natd,noccbd_b,lmaxd,lmd,llod,nlod,ntype,neq,
-     >        noccbd_b,lmax,nlo,llo,invsat,invsatnr,bkpt_b,taual,
+      call wann_abinv(atoms,
      X        acof_b,bcof_b,ccof_b)
       call cpu_time(t1)
       t_abcof = t_abcof + t1 - t0
@@ -1222,9 +1220,7 @@ c***********************************************************
 
       DEALLOCATE(lapw_b2%k1,lapw_b2%k2,lapw_b2%k3)
 
-      call wann_abinv(
-     >        ntypd,natd,noccbd_b2,lmaxd,lmd,llod,nlod,ntype,neq,
-     >        noccbd_b2,lmax,nlo,llo,invsat,invsatnr,bkpt_b2,taual,
+      call wann_abinv(atoms,
      X        acof_b2,bcof_b2,ccof_b2)
       call cpu_time(t1)
       t_abcof = t_abcof + t1 - t0

wannier/uhu/wann_uHu_dmi.F

@@ -1073,9 +1073,7 @@ c***********************************************************
 
       DEALLOCATE(lapw_b%k1,lapw_b%k2,lapw_b%k3)
 
-      call wann_abinv(
-     >        ntypd,natd,noccbd_b,lmaxd,lmd,llod,nlod,ntype,neq,
-     >        noccbd_b,lmax,nlo,llo,invsat,invsatnr,bkpt_b,taual,
+      call wann_abinv(atoms,
      X        acof_b,bcof_b,ccof_b)
       call cpu_time(t1)
       t_abcof = t_abcof + t1 - t0
@@ -1205,9 +1203,7 @@ c***********************************************************
 
       DEALLOCATE(lapw_b2%k1,lapw_b2%k2,lapw_b2%k3)
 
-      call wann_abinv(
-     >        ntypd,natd,noccbd_b2,lmaxd,lmd,llod,nlod,ntype,neq,
-     >        noccbd_b2,lmax,nlo,llo,invsat,invsatnr,bkpt_b2,taual,
+      call wann_abinv(atoms,
      X        acof_b2,bcof_b2,ccof_b2)
       call cpu_time(t1)
       t_abcof = t_abcof + t1 - t0

wannier/wann_abinv.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_abinv
-      contains
-      SUBROUTINE wann_abinv(
-     >               ntypd,natd,neigd,lmaxd,lmd,llod,nlod,ntype,neq,
-     >               neig,lmax,nlo,llo,invsat,invsatnr,bkpt,taual,
-     X               acof,bcof,ccof)
-C     ***************************************************************
-C     Transform acof,bcof,ccof in case of atoms related by inversion
-c     symmetry to obtain the coefficients in the global frame.
-c     Based on abcrot.
-c     Frank Freimuth
-C     ***************************************************************
-      use m_constants, only:pimach
-      IMPLICIT NONE
-C     ..
-C     .. Scalar Arguments ..
-      INTEGER, INTENT (IN) :: ntypd,natd,neigd,lmd,llod,nlod,ntype
-      INTEGER, INTENT (IN) :: lmaxd,neig
-C     ..
-C     .. Array Arguments ..
-      INTEGER, INTENT (IN) :: neq(ntypd),lmax(ntypd),nlo(ntypd)
-      INTEGER, INTENT (IN) :: llo(nlod,ntypd)
-      INTEGER, INTENT (IN) :: invsat(natd),invsatnr(natd)
-      real,intent(in)      :: bkpt(3)
-      REAL,    INTENT (IN) :: taual(3,natd)
-
-      COMPLEX, INTENT (INOUT) :: acof(neigd,0:lmd,natd)
-      COMPLEX, INTENT (INOUT) :: bcof(neigd,0:lmd,natd)
-      COMPLEX, INTENT (INOUT) :: ccof(-llod:llod,neigd,nlod,natd)
-
-C     .. Local Scalars ..
-      INTEGER :: itype,ineq,iatom,iop,ilo,i,l,m,lm,lmp,ifac
-      integer :: n,nn,jatom,ie,ll1
-      real    :: tpi,arg
-      complex :: fac
-C     ..
-
-      tpi=2.0*pimach()
-
-      iatom=0
-      DO itype=1,ntype
-        DO ineq=1,neq(itype)
-          iatom=iatom+1
-          IF(invsat(iatom).ne.2) cycle
-          DO l=1,lmax(itype),2
-            DO i=1,neig
-              acof(i,l**2:l*(l+2),iatom) = (-1)**l *
-     &                       acof(i,l**2:l*(l+2),iatom)
-              bcof(i,l**2:l*(l+2),iatom) = (-1)**l * 
-     &                       bcof(i,l**2:l*(l+2),iatom)
-            ENDDO
-          ENDDO
-          DO ilo=1,nlo(itype)
-            l=llo(ilo,itype)
-            IF(l.gt.0) THEN
-              if(mod(l,2).eq.0)cycle 
-              DO i=1,neig
-                ccof(-l:l,i,ilo,iatom) = (-1)**l * 
-     &                       ccof(-l:l,i,ilo,iatom)
-              ENDDO
-            ENDIF
-          ENDDO
-        ENDDO
-      ENDDO
-
-c$$$      iatom = 0
-c$$$      DO n = 1,ntype
-c$$$         DO nn = 1,neq(n)
-c$$$            iatom = iatom + 1
-c$$$            IF (invsat(iatom).EQ.1) THEN
-c$$$               jatom = invsatnr(iatom)
-c$$$               arg=    (taual(1,jatom)+taual(1,iatom))*bkpt(1)
-c$$$               arg=arg+(taual(2,jatom)+taual(2,iatom))*bkpt(2)
-c$$$               arg=arg+(taual(3,jatom)+taual(3,iatom))*bkpt(3)
-c$$$               arg=arg*tpi
-c$$$               fac=cmplx(cos(arg),sin(arg))
-c$$$               DO ilo = 1,nlo(n)
-c$$$                  l = llo(ilo,n)
-c$$$                  DO m = -l,l
-c$$$                     DO ie = 1,neig
-c$$$                        ccof(m,ie,ilo,jatom) = fac *
-c$$$     +                              ccof(m,ie,ilo,jatom)
-c$$$                     ENDDO
-c$$$                  ENDDO
-c$$$               ENDDO
-c$$$               DO l = 0,lmax(n)
-c$$$                  ll1 = l* (l+1)
-c$$$                  DO m =-l,l
-c$$$                     lm  = ll1 + m
-c$$$                     DO ie = 1,neig
-c$$$                        acof(ie,lm,jatom) = fac *
-c$$$     *                              acof(ie,lm,jatom)
-c$$$                     ENDDO
-c$$$                     DO ie = 1,neig
-c$$$                        bcof(ie,lm,jatom) = fac *
-c$$$     *                              bcof(ie,lm,jatom)
-c$$$                     ENDDO
-c$$$                  ENDDO
-c$$$               ENDDO
-c$$$            ENDIF
-c$$$         ENDDO
-c$$$      ENDDO
-
-      END subroutine
-      end module
-      
-
-    

wannier/wann_abinv.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_abinv
+CONTAINS
+  SUBROUTINE wann_abinv(atoms,acof,bcof,ccof)
+    !     ***************************************************************
+    !     Transform acof,bcof,ccof in case of atoms related by inversion
+    !     symmetry to obtain the coefficients in the global frame.
+    !     Based on abcrot.
+    !     Frank Freimuth
+    !     ***************************************************************
+    USE m_types
+    IMPLICIT NONE
+    !     ..
+    !     .. Scalar Arguments ..
+    TYPE(t_atoms),INTENT(IN) :: atoms
+
+    COMPLEX, INTENT (INOUT) :: acof(:,0:,:)
+    COMPLEX, INTENT (INOUT) :: bcof(:,0:,:)
+    COMPLEX, INTENT (INOUT) :: ccof(-atoms%llod:,:,:,:)!(-llod:llod,neigd,nlod,natd)
+
+    !     .. Local Scalars ..
+    INTEGER :: itype,ineq,iatom,ilo,l
+
+    iatom=0
+    DO itype=1,atoms%ntype
+       DO ineq=1,atoms%neq(itype)
+          iatom=iatom+1
+          IF(atoms%invsat(iatom).NE.2) CYCLE
+          DO l=1,atoms%lmax(itype),2
+             acof(:,l**2:l*(l+2),iatom) = (-1)**l *&
+                  acof(:,l**2:l*(l+2),iatom)
+             bcof(:,l**2:l*(l+2),iatom) = (-1)**l * &
+                  bcof(:,l**2:l*(l+2),iatom)
+          ENDDO
+          DO ilo=1,atoms%nlo(itype)
+             l=atoms%llo(ilo,itype)
+             IF(l.GT.0) THEN
+                IF(MOD(l,2).EQ.0)CYCLE 
+                ccof(-l:l,:,ilo,iatom) = (-1)**l * &
+                     ccof(-l:l,:,ilo,iatom)
+             ENDIF
+          ENDDO
+       ENDDO
+    ENDDO
+
+  END SUBROUTINE wann_abinv
+END MODULE m_wann_abinv
+      
+
+    

wannier/wann_plot_um_dat.F

@@ -615,9 +615,7 @@ c...for the lapws and local orbitals, summed by the basis functions
       CALL abcof(input,atoms,sym,cell,lapw,noccbd,usdus,
      >           noco,jspin,oneD,acof,bcof,ccof,zMat)
 
-      call wann_abinv(
-     >        ntypd,natd,noccbd,lmaxd,lmd,llod,nlod,ntype,neq,
-     >        noccbd,lmax,nlo,llo,invsat,invsatnr,bkpt,taual,
+      call wann_abinv(atoms,
      X        acof,bcof,ccof)
 
 

wannier/wann_updown.F

@@ -847,11 +847,9 @@ c...for the lapws and local orbitals, summed by the basis functions
      +              bcof(1:,0:,1:,jspin),ccof(-llod:,1:,1:,1:,jspin),
      +              zMat(jspin))
 
-         call wann_abinv(
-     >       ntypd,natd,noccbd,lmaxd,lmd,llod,nlod,ntype,neq,
-     >       noccbd,lmax,nlo,llo,invsat,invsatnr,bkpt,taual,
-     X       acof(1,0,1,jspin),bcof(1,0,1,jspin),
-     <       ccof(-llod,1,1,1,jspin))
+         call wann_abinv(atoms,
+     X        acof(:,0:,:,jspin),bcof(:,0:,:,jspin),
+     <       ccof(-llod:,:,:,:,jspin))
       enddo !jspin
 
       DEALLOCATE(lapw%k1,lapw%k2,lapw%k3)