Eliminate loddop calls in Wannier subroutines

main/fleur.F90

@@ -581,7 +581,7 @@ CONTAINS
              INQUIRE (file='wann_inp',exist=input%l_wann)
              IF ((input%l_wann).AND.(.NOT.wann%l_bs_comf)) THEN
                 CALL wannier(DIMENSION,mpi,input,sym,atoms,stars,vacuum,sphhar,oneD,&
-                     wann,noco,cell,enpara,banddos,sliceplot,results,&
+                     wann,noco,cell,enpara,banddos,sliceplot,vTot,results,&
                      eig_idList,(sym%invs).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")

main/vgen.F90

@@ -843,9 +843,9 @@ CONTAINS
        ENDIF ! mpi%irank == 0
 
 #ifdef CPP_MPI
-    CALL mpi_bc_pot(mpi,stars,sphhar,atoms,input,vacuum,vTot%iter,vTot%mt,vTot%pw,vTot%vacz,vTot%vacxy)
-    CALL mpi_bc_pot(mpi,stars,sphhar,atoms,input,vacuum,vCoul%iter,vCoul%mt,vCoul%pw,vCoul%vacz,vCoul%vacxy)
-    CALL mpi_bc_potden(mpi,stars,sphhar,atoms,input,vacuum,oneD,noco,vx)
+       CALL mpi_bc_pot(mpi,stars,sphhar,atoms,input,vacuum,vTot%iter,vTot%mt,vTot%pw,vTot%vacz,vTot%vacxy)
+       CALL mpi_bc_pot(mpi,stars,sphhar,atoms,input,vacuum,vCoul%iter,vCoul%mt,vCoul%pw,vCoul%vacz,vCoul%vacxy)
+       CALL mpi_bc_potden(mpi,stars,sphhar,atoms,input,vacuum,oneD,noco,vx)
 #endif
 
      END SUBROUTINE vgen

wannier/uhu/wann_uHu.F

@@ -20,7 +20,7 @@ c*******************************************c
       CONTAINS
       SUBROUTINE wann_uHu(
      >      DIMENSION,stars,vacuum,atoms,sphhar,input,sym,mpi,banddos,
-     >      oneD,noco,cell,wann,
+     >      oneD,noco,cell,vTot,wann,
      >      eig_idList,l_real,l_dulo,l_noco,l_ss,lmaxd,ntypd,
      >      neigd,natd,nop,nvd,jspd,nbasfcn,llod,nlod,ntype,
      >      omtil,nlo,llo,lapw_l,invtab,mrot,ngopr,neq,lmax,
@@ -43,7 +43,6 @@ c*******************************************c
       use m_radfun
       use m_radflo
       use m_cdnread
-      use m_loddop
       use m_constants, only : pimach
       use m_wann_projmethod
       use m_wann_abinv
@@ -83,6 +82,7 @@ c*******************************************c
       TYPE(t_oneD),INTENT(IN)      :: oneD
       TYPE(t_noco),INTENT(IN)      :: noco
       TYPE(t_cell),INTENT(IN)      :: cell
+      TYPE(t_potden),INTENT(IN)    :: vTot
       TYPE(t_wann),INTENT(INOUT)   :: wann
 
 c     ..scalar arguments..
@@ -147,7 +147,7 @@ c     ..allocatable arrays..
       INTEGER, ALLOCATABLE :: innerEig_idList(:)
       real,    allocatable :: we(:),we_b(:),we_b2(:)
       real,    allocatable :: eigg(:)
-      real,    allocatable :: vr(:,:,:),vz(:,:,:),vrf(:,:,:,:)
+      real,    allocatable :: vr(:,:,:),vz(:,:,:)
       real,    allocatable :: flo(:,:,:,:,:)
       real,    allocatable :: ff(:,:,:,:,:),gg(:,:,:,:,:)
       real,    allocatable :: us(:,:,:),uds(:,:,:),ulos(:,:,:)
@@ -470,28 +470,26 @@ c*********************************************************
        allocate ( vpw(n3d,4),vzxy(nmzxyd,odi%n2d-1,2,4) )
       endif
 
-      allocate ( vz(nmzd,2,4) )
-      allocate ( vrf(jmtd,0:nlhd,ntypd,jspd) )
-      allocate ( vr(jmtd,ntypd,jspd) )
+      allocate (vz(nmzd,2,4))
+      allocate (vr(jmtd,ntypd,jspd))
 
-      open (8,file='pottot',form='unformatted',status='old')
-      rewind (8)
- 
-      call loddop(stars,vacuum,atoms,sphhar,input,sym,
-     >            8,
-     <            iter,vrf,vpw,vz,vzxy)
-
-      close (8)
+      vpw(:,1:SIZE(vTot%pw,2)) = vTot%pw(:,1:SIZE(vTot%pw,2))
+      IF(film) THEN
+         vz(:,:,1:SIZE(vTot%vacz,3)) =
+     &      vTot%vacz(:,:,1:SIZE(vTot%vacz,3))
+         vzxy(:,:,:,1:SIZE(vTot%vacxy,4)) =
+     &      vTot%vacxy(:,:,:,1:SIZE(vTot%vacxy,4))
+      END IF
 
       do jspin = 1,jspins
         do n = 1, ntype
           do j = 1,jri(n)
-            vr(j,n,jspin) = vrf(j,0,n,jspin)
+            vr(j,n,jspin) = vTot%mt(j,0,n,jspin)
           enddo
         enddo
       enddo
 
-      if(.not. film) deallocate(vz,vzxy)
+      if(.not.film) deallocate(vz,vzxy)
 
       if(l_noco)then
          npotmatfile=25
@@ -885,7 +883,7 @@ c       na = na + neq(n)
      >        memd,nlhd,ntypsd,ntypd,jmtd,lmaxd,jspd,ntype,dx,
      >        rmsh,jri,lmax,ntypsy,natd,lnonsph,lmd,lmplmd,clnu,
      >        mlh,nmem,llh,nlh,neq,irank,mlotot,mlolotot,
-     >        vrf(:,:,:,jspin3),nlod,llod,loplod,ello(1,1,jspin3),
+     >        vTot%mt(:,:,:,jspin3),nlod,llod,loplod,ello(1,1,jspin3),
      >        llo,nlo,lo1l,l_dulo,ulo_der,ff(:,:,:,:,jspin),
      >        gg(:,:,:,:,jspin),flo(:,:,:,:,jspin),
      >        ff(:,:,:,:,jspin_b),gg(:,:,:,:,jspin_b),
@@ -1474,7 +1472,7 @@ c************************************************c
       if(allocated(vpw)) deallocate(vpw)
       if(allocated(vzxy)) deallocate(vzxy)
       if(allocated(vz)) deallocate(vz)
-      deallocate(vrf,vr)
+      deallocate(vr)
       deallocate(tdd,tdu,tud,tuu)
       deallocate(tdulo,tuulo)
       deallocate(tulou,tulod)

wannier/uhu/wann_uHu_dmi.F

@@ -20,7 +20,7 @@ c*******************************************c
       CONTAINS
       SUBROUTINE wann_uHu_dmi(
      >      DIMENSION,stars,vacuum,atoms,sphhar,input,sym,mpi,banddos,
-     >      oneD,noco,cell,wann,
+     >      oneD,noco,cell,vTot,wann,
      >      eig_idList,l_real,l_dulo,l_noco,l_ss,lmaxd,ntypd,
      >      neigd,natd,nop,nvd,jspd,nbasfcn,llod,nlod,ntype,
      >      omtil,nlo,llo,lapw_l,invtab,mrot,ngopr,neq,lmax,
@@ -44,7 +44,6 @@ c*******************************************c
       use m_radflo
       use m_cdnread
       use m_types
-      use m_loddop
       use m_constants, only : pimach
       use m_wann_projmethod
       use m_wann_abinv
@@ -84,6 +83,7 @@ c*******************************************c
       TYPE(t_oneD),INTENT(IN)      :: oneD
       TYPE(t_noco),INTENT(IN)      :: noco
       TYPE(t_cell),INTENT(IN)      :: cell
+      TYPE(t_potden),INTENT(IN)    :: vTot
       TYPE(t_wann),INTENT(INOUT)   :: wann
 
 c     ..scalar arguments..
@@ -148,7 +148,7 @@ c     ..allocatable arrays..
       INTEGER, ALLOCATABLE :: innerEig_idList(:)
       real,    allocatable :: we(:),we_b(:),we_b2(:)
       real,    allocatable :: eigg(:)
-      real,    allocatable :: vr(:,:,:),vz(:,:,:),vrf(:,:,:,:)
+      real,    allocatable :: vr(:,:,:),vz(:,:,:)
       real,    allocatable :: flo(:,:,:,:,:)
       real,    allocatable :: ff(:,:,:,:,:),gg(:,:,:,:,:)
       real,    allocatable :: us(:,:,:),uds(:,:,:),ulos(:,:,:)
@@ -474,28 +474,26 @@ c*********************************************************
        allocate ( vpw(n3d,4),vzxy(nmzxyd,odi%n2d-1,2,4) )
       endif
 
-      allocate ( vz(nmzd,2,4) )
-      allocate ( vrf(jmtd,0:nlhd,ntypd,jspd) )
-      allocate ( vr(jmtd,ntypd,jspd) )
+      allocate (vz(nmzd,2,4))
+      allocate (vr(jmtd,ntypd,jspd))
 
-      open (8,file='pottot',form='unformatted',status='old')
-      rewind (8)
- 
-      call loddop(stars,vacuum,atoms,sphhar,input,sym,
-     >            8,
-     <            iter,vrf,vpw,vz,vzxy)
-
-      close (8)
+      vpw(:,1:SIZE(vTot%pw,2)) = vTot%pw(:,1:SIZE(vTot%pw,2))
+      IF(film) THEN
+         vz(:,:,1:SIZE(vTot%vacz,3)) =
+     &      vTot%vacz(:,:,1:SIZE(vTot%vacz,3))
+         vzxy(:,:,:,1:SIZE(vTot%vacxy,4)) =
+     &      vTot%vacxy(:,:,:,1:SIZE(vTot%vacxy,4))
+      END IF
 
       do jspin = 1,jspins
         do n = 1, ntype
           do j = 1,jri(n)
-            vr(j,n,jspin) = vrf(j,0,n,jspin)
+            vr(j,n,jspin) = vTot%mt(j,0,n,jspin)
           enddo
         enddo
       enddo
 
-      if(.not. film) deallocate(vz,vzxy)
+      if(.not.film) deallocate(vz,vzxy)
 
       if(l_noco)then
          npotmatfile=25
@@ -850,7 +848,7 @@ c       na = na + neq(n)
      >        memd,nlhd,ntypsd,ntypd,jmtd,lmaxd,jspd,ntype,dx,
      >        rmsh,jri,lmax,ntypsy,natd,lnonsph,lmd,lmplmd,clnu,
      >        mlh,nmem,llh,nlh,neq,irank,mlotot,mlolotot,
-     >        vrf(:,:,:,jspin3),nlod,llod,loplod,ello(1,1,jspin3),
+     >        vTot%mt(:,:,:,jspin3),nlod,llod,loplod,ello(1,1,jspin3),
      >        llo,nlo,lo1l,l_dulo,ulo_der,ff(:,:,:,:,jspin),
      >        gg(:,:,:,:,jspin),flo(:,:,:,:,jspin),
      >        ff(:,:,:,:,jspin_b),gg(:,:,:,:,jspin_b),
@@ -1448,7 +1446,7 @@ c************************************************c
       if(allocated(vpw)) deallocate(vpw)
       if(allocated(vzxy)) deallocate(vzxy)
       if(allocated(vz)) deallocate(vz)
-      deallocate(vrf,vr)
+      deallocate(vr)
       deallocate(tdd,tdu,tud,tuu)
       deallocate(tdd_soc,tdu_soc,tud_soc,tuu_soc)
       deallocate(tdulo,tuulo)

wannier/wann_plot_um_dat.F

@@ -14,7 +14,7 @@ c******************************************************************
       CONTAINS
       SUBROUTINE wann_plot_um_dat(
      >          DIMENSION,stars,vacuum,atoms,sphhar,input,sym,mpi,
-     >          lapw,oneD,noco,cell,eig_id,l_real,
+     >          lapw,oneD,noco,cell,vTot,eig_id,l_real,
      >          mpi_comm,sortrule,band_min,band_max,l_soc,
      >          l_dulo,l_noco,l_ss,lmaxd,
      >          ntypd,
@@ -37,7 +37,6 @@ c******************************************************************
       use m_radflo
       use m_cdnread, only : cdn_read0
       use m_types
-      use m_loddop
       use m_constants
       use m_wann_real
       use m_xsf_io
@@ -70,6 +69,7 @@ c******************************************************************
       TYPE(t_oneD),INTENT(IN)      :: oneD
       TYPE(t_noco),INTENT(IN)      :: noco
       TYPE(t_cell),INTENT(IN)      :: cell
+      TYPE(t_potden),INTENT(IN)    :: vTot
 
       integer, intent (in) :: band_min(2),band_max(2),mpi_comm,eig_id
       logical, intent (in) :: l_soc,l_real
@@ -132,9 +132,7 @@ cccccccccccccccccc   local variables   cccccccccccccccccccc
 !!! 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(:,:,:,:)
+      real, allocatable :: vr(:,:,:),vz(:,:,:)
 !!! bkpts data
       integer :: nntot,ikpt_help
       integer, allocatable :: gb(:,:,:),bpt(:,:)
@@ -310,28 +308,18 @@ c         WRITE(20,*) "  filename='plot1' /"
 
 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) )
+      allocate (vz(nmzd,2,jspd))
+      allocate (vr(jmtd,ntypd,jspd))
 
-      open (8,file='pottot',form='unformatted',status='old')
-      rewind (8)
-
-      call loddop(stars,vacuum,atoms,sphhar,input,sym,
-     >            8,
-     <            iter,vrf,vpw,vz,vzxy)
-
-      close (8)
+      vz = vTot%vacz
 
       do jspin = 1,jspins
         do n = 1, ntype
           do j = 1,jri(n)
-            vr(j,n,jspin) = vrf(j,0,n,jspin)
+            vr(j,n,jspin) = vTot%mt(j,0,n,jspin)
           enddo
         enddo
       enddo
-
-      deallocate ( vpw,vzxy,vrf )
  
 cccccccccccccccc   end of the potential part  ccccccccccc
       wannierspin=jspins

wannier/wann_postproc.F

@@ -8,7 +8,7 @@
       contains 
       subroutine wann_postproc(
      >          DIMENSION,stars,vacuum,atoms,sphhar,input,sym,mpi,
-     >          lapw,oneD,noco,cell,eig_id,l_real,
+     >          lapw,oneD,noco,cell,vTot,eig_id,l_real,
      >          mpi_comm,wann,l_p0,film,jspins,n2d,
      >          natd,pos,amat,bmat,ntype,neq,zatom,
      >          omtil,l_soc,l_noco,neigd,fullnkpts,
@@ -78,6 +78,7 @@ c***********************************************
       TYPE(t_oneD),INTENT(IN)      :: oneD
       TYPE(t_noco),INTENT(IN)      :: noco
       TYPE(t_cell),INTENT(IN)      :: cell
+      TYPE(t_potden),INTENT(IN)    :: vTot
 
       type(t_wann), intent(in) :: wann
       logical,      intent(in) :: l_p0
@@ -445,7 +446,7 @@ c     >      volint,symor,pos,ef,wann%l_bzsym,irecl)
       if(wann%l_plot_umdat)then
          call wann_plot_um_dat(
      >      DIMENSION,stars,vacuum,atoms,sphhar,input,sym,mpi,
-     >      lapw,oneD,noco,cell,eig_id,l_real,
+     >      lapw,oneD,noco,cell,vTot,eig_id,l_real,
      >      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,
@@ -466,6 +467,7 @@ c     >      volint,symor,pos,ef,wann%l_bzsym,irecl)
          call wannier_to_lapw(
      >      mpi_comm,eig_id,l_real,
      >      input,lapw,oneD,noco,sym,cell,atoms,stars,vacuum,sphhar,
+     >      vTot,
      >      l_soc,wann%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,

wannier/wann_updown.F

@@ -8,7 +8,7 @@
       use m_juDFT
       CONTAINS
       SUBROUTINE wann_updown(
-     >      mpi,input,sym,atoms,stars,vacuum,sphhar,oneD,noco,cell,
+     >      mpi,input,sym,atoms,stars,vacuum,sphhar,oneD,noco,cell,vTot,
      >      enpara,
      >      eig_id,l_real,mpi_comm,l_dulo,l_noco,l_ss,lmaxd,ntypd,
      >      neigd,natd,nop,nvd,jspd,nbasfcn,llod,nlod,ntype,
@@ -40,7 +40,6 @@ c****************************************************************************
       use m_radfun
       use m_radflo
       use m_cdnread, only : cdn_read0, cdn_read
-      use m_loddop
       use m_constants, only : pimach
 !      use m_wann_mmk0_od_vac
       use m_wann_mmk0_vac
@@ -83,6 +82,7 @@ c****************************************************************************
       TYPE(t_oneD),INTENT(IN)   :: oneD
       TYPE(t_noco),INTENT(IN)   :: noco
       TYPE(t_cell),INTENT(IN)   :: cell
+      TYPE(t_potden),INTENT(IN) :: vTot
       TYPE(t_enpara),INTENT(IN) :: enpara
 
       logical, intent (in) :: invs,invs2,film,slice,symor,l_real
@@ -153,9 +153,7 @@ cccccccccccccccccc   local variables   cccccccccccccccccccc
 !!! 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(:,:,:,:)
+      real, allocatable :: vr(:,:,:),vz(:,:,:)
 !!! bkpts data
       integer nntot,ikpt_help
       integer, allocatable :: gb(:,:,:),bpt(:,:)
@@ -368,28 +366,18 @@ c*********************************************************
 cccccccccccccccc   initialize the potential   cccccccccccc
 c*********************************************************
 
-      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) )
+      allocate (vz(nmzd,2,jspd))
+      allocate (vr(jmtd,ntypd,jspd))
 
-      open (8,file='pottot',form='unformatted',status='old')
-      rewind (8)
-
-      call loddop(stars,vacuum,atoms,sphhar,input,sym,
-     >            8,
-     <            iter,vrf,vpw,vz,vzxy)
-
-      close (8)
+      vz = vTot%vacz
 
       do jspin = 1,jspins
         do n = 1, ntype
           do j = 1,jri(n)
-            vr(j,n,jspin) = vrf(j,0,n,jspin)
+            vr(j,n,jspin) = vTot%mt(j,0,n,jspin)
           enddo
         enddo
       enddo
-
-      deallocate ( vpw,vzxy )
     
 cccccccccccccccc   end of the potential part  ccccccccccc
       wannierspin=jspd
@@ -881,7 +869,7 @@ c...for the lapws and local orbitals, summed by the basis functions
      >       llod,jmtd,jspd,nlhd,soc_opt,neq,
      >       ntype,theta,phi,jspins,irank,
      >       jri,lmax,dx,rmsh,epar,ello,nlo,llo,
-     >       l_dulo,ulo_der,vrf,
+     >       l_dulo,ulo_der,vTot%mt,
      >       acof,bcof,ccof,
      <       hsomtx(:,:,:,:,ikpt))
       endif

wannier/wannier.F

@@ -9,7 +9,7 @@
       CONTAINS
       SUBROUTINE wannier(
      >      DIMENSION,mpi,input,sym,atoms,stars,vacuum,sphhar,oneD,
-     >      wann,noco,cell,enpara,banddos,sliceplot,results,
+     >      wann,noco,cell,enpara,banddos,sliceplot,vTot,results,
      >      eig_idList,l_real,nkpt)
 cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
 c     Makes necessary for the construction of the wannier functions
@@ -64,7 +64,6 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
       use m_radfun
       use m_radflo
       use m_cdnread
-      use m_loddop
       use m_constants
       use m_wann_mmk0_od_vac
       use m_wann_mmkb_od_vac
@@ -130,6 +129,7 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
       TYPE(t_enpara),    INTENT(IN) :: enpara
       TYPE(t_banddos),   INTENT(IN) :: banddos
       TYPE(t_sliceplot), INTENT(IN) :: sliceplot
+      TYPE(t_potden),    INTENT(IN) :: vTot
       TYPE(t_results),   INTENT(IN) :: results
       TYPE(t_wann),      INTENT(INOUT) :: wann
 
@@ -168,9 +168,9 @@ cccccccccccccccccc   local variables   cccccccccccccccccccc
 !!! the parameters for the number of wfs
       integer :: nwfs
 !!! the potential in the spheres and the vacuum