Commit c5a34d5b authored by Daniel Wortmann's avatar Daniel Wortmann

Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop

parents f1948301 c3df2569
......@@ -55,8 +55,6 @@ CONTAINS
TYPE(t_potden) :: workden,denRot
INTEGER :: ispin, i
if (mpi%irank==0) WRITE (6,FMT=8000)
8000 FORMAT (/,/,t10,' p o t e n t i a l g e n e r a t o r',/)
......@@ -81,7 +79,6 @@ CONTAINS
CALL vCoul%copy_both_spin(vTot)
vCoul%mt(:,:,:,input%jspins)=vCoul%mt(:,:,:,1)
IF (noco%l_noco) THEN
CALL denRot%init(stars,atoms,sphhar,vacuum,input%jspins,noco%l_noco,0)
denRot=den
......@@ -92,7 +89,7 @@ CONTAINS
obsolete,cell,oneD,sliceplot,mpi,noco,den,denRot,vTot,vx,results)
!ToDo, check if this is needed for more potentials as well...
CALL vgen_finalize(atoms,stars,vacuum,sym,noco,input,vTot,denRot)
CALL vgen_finalize(atoms,stars,vacuum,sym,noco,input,vTot,vCoul,denRot)
!DEALLOCATE(vcoul%pw_w)
CALL bfield(input,noco,atoms,field,vTot)
......
......@@ -6,7 +6,7 @@
MODULE m_vgen_finalize
USE m_juDFT
CONTAINS
SUBROUTINE vgen_finalize(atoms,stars,vacuum,sym,noco,input,vTot,denRot)
SUBROUTINE vgen_finalize(atoms,stars,vacuum,sym,noco,input,vTot,vCoul,denRot)
! ***********************************************************
! FLAPW potential generator *
! ***********************************************************
......@@ -24,7 +24,7 @@ CONTAINS
TYPE(t_stars),INTENT(IN) :: stars
TYPE(t_atoms),INTENT(IN) :: atoms
TYPE(t_input),INTENT(IN) :: input
TYPE(t_potden),INTENT(INOUT) :: vTot,denRot
TYPE(t_potden),INTENT(INOUT) :: vTot,vCoul,denRot
! ..
! .. Local Scalars ..
INTEGER i,js,n
......@@ -37,7 +37,7 @@ CONTAINS
ENDDO
ENDDO ! js =1,input%jspins
! Rescale pw_w with number of stars
! Rescale vTot%pw_w with number of stars
IF (.NOT.noco%l_noco) THEN
DO js=1,SIZE(vtot%pw_w,2)
DO i=1,stars%ng3
......@@ -48,6 +48,13 @@ CONTAINS
CALL vmatgen(stars,atoms,vacuum,sym,input,denRot,vTot)
ENDIF
! Rescale vCoul%pw_w with number of stars
DO js = 1, SIZE(vCoul%pw_w,2)
DO i = 1, stars%ng3
vcoul%pw_w(i,js) = vcoul%pw_w(i,js) / stars%nstr(i) !this normalization is needed for gw
END DO
END DO
!Copy first vacuum into second vacuum if this was not calculated before
IF (vacuum%nvac==1) THEN
vTot%vacz(:,2,:) = vTot%vacz(:,1,:)
......
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