Commit 1c53dab3 authored by Alexander Neukirchen's avatar Alexander Neukirchen

and now it works

parent 06fedc2f
......@@ -104,7 +104,7 @@ CONTAINS
! local scalars
INTEGER :: eig_id,archiveType, num_threads
INTEGER :: iter,iterHF
INTEGER :: iter,iterHF,i
LOGICAL :: l_opti,l_cont,l_qfix,l_real
REAL :: fix
#ifdef CPP_MPI
......@@ -140,7 +140,7 @@ CONTAINS
! Initialize and load inDen density (start)
CALL inDen%init(stars,atoms,sphhar,vacuum,noco,input%jspins,POTDEN_TYPE_DEN)
DO i=1,3
CALL xcB%init(stars,atoms,sphhar,vacuum,noco,input%jspins,POTDEN_TYPE_DEN)
CALL xcB(i)%init(stars,atoms,sphhar,vacuum,noco,input%jspins,POTDEN_TYPE_DEN)
ENDDO
archiveType = CDN_ARCHIVE_TYPE_CDN1_const
IF (noco%l_noco) archiveType = CDN_ARCHIVE_TYPE_NOCO_const
......
......@@ -58,9 +58,10 @@ CONTAINS
TYPE(t_potden) :: workden,denRot
INTEGER :: 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',/)
CALL vTot%resetPotDen()
CALL vCoul%resetPotDen()
CALL vx%resetPotDen()
......
......@@ -105,9 +105,11 @@ CONTAINS
REAL :: vup,vdown,veff,beff
REAL :: theta,phi
REAL,ALLOCATABLE :: ch(:,:),b_xc(:,:)
REAL,ALLOCATABLE :: livemt(:,:,:,:)
nsp=atoms%nsp()
ALLOCATE(ch(nsp*atoms%jmtd,4))
ALLOCATE(livemt(size(xcB(1)%mt,1),size(xcB(1)%mt,2),size(xcB(1)%mt,3),3))
CALL xcpot%init("vwn",.FALSE.,1)
CALL init_mt_grid(4,atoms,sphhar,xcpot,sym)
......@@ -133,8 +135,9 @@ CONTAINS
xcB(i)%mt(:,0:,n,:)=0.0
ENDDO
CALL mt_from_grid(atoms,sphhar,n,4,ch,vtot%mt(:,0:,n,:))
CALL mt_from_grid(atoms,sphhar,n,3,b_xc,livemt(:,0:,n,:))
DO i=1,3
CALL mt_from_grid(atoms,sphhar,n,1,b_xc(:,i),xcB(i)%mt(:,0:,n,:))
xcB(i)%mt(:,0:,n,1)=livemt(:,0:,n,i)
ENDDO
DO i=1,atoms%jri(n)
vtot%mt(i,:,n,:)=vtot%mt(i,:,n,:)*atoms%rmsh(i,n)**2
......
......@@ -60,7 +60,7 @@ CONTAINS
! ..
! .. Local Scalars ..
INTEGER imeshpt,ipot,jspin,ig2 ,ig3,ivac,ifft2,ifft3,imz,iter,b_ind
INTEGER imeshpt,ipot,jspin,ig2 ,ig3,ivac,ifft2,ifft3,imz,iter,b_ind,i
REAL vup,vdown,veff,beff,vziw,theta,phi
! ..
! .. Local Arrays ..
......
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