Commit 73b6fdc5 authored by Frank Freimuth's avatar Frank Freimuth

Update fleur.F90

parent 0874c046
......@@ -161,7 +161,7 @@ CONTAINS
! Open/allocate eigenvector storage (start)
l_real=sym%invs.AND..NOT.noco%l_noco
eig_id=open_eig(mpi%mpi_comm,DIMENSION%nbasfcn,DIMENSION%neigd,kpts%nkpt,input%jspins,&
noco%l_noco,.TRUE.,l_real,noco%l_soc,.FALSE.,mpi%n_size)
noco%l_noco,.NOT.INPUT%eig66(1),l_real,noco%l_soc,INPUT%eig66(1),mpi%n_size)
#ifdef CPP_CHASE
CALL init_chase(mpi,dimension,input,atoms,kpts,noco,sym%invs.AND..NOT.noco%l_noco)
......@@ -218,8 +218,9 @@ CONTAINS
IF(input%l_rdmft) THEN
CALL open_hybrid_io1(DIMENSION,sym%invs)
END IF
CALL reset_eig(eig_id,noco%l_soc) ! This has to be placed after the calc_hybrid call but before eigen
IF(.not.input%eig66(1))THEN
CALL reset_eig(eig_id,noco%l_soc) ! This has to be placed after the calc_hybrid call but before eigen
END IF
!$ call omp_set_num_threads(num_threads)
!#endif
......@@ -253,8 +254,10 @@ CONTAINS
CALL timestart("Updating energy parameters")
CALL enpara%update(mpi,atoms,vacuum,input,vToT)
CALL timestop("Updating energy parameters")
CALL eigen(mpi,stars,sphhar,atoms,xcpot,sym,kpts,DIMENSION,vacuum,input,&
IF(.not.input%eig66(1))THEN
CALL eigen(mpi,stars,sphhar,atoms,xcpot,sym,kpts,DIMENSION,vacuum,input,&
cell,enpara,banddos,noco,oneD,hybrid,iter,eig_id,results,inDen,vTemp,vx)
ENDIF
vTot%mmpMat = vTemp%mmpMat
!!$ eig_idList(pc) = eig_id
CALL timestop("eigen")
......@@ -277,7 +280,7 @@ CONTAINS
#endif
! WRITE(6,fmt='(A)') 'Starting 2nd variation ...'
IF (noco%l_soc.AND..NOT.noco%l_noco) &
IF (noco%l_soc.AND..NOT.noco%l_noco.AND..NOT.INPUT%eig66(1)) &
CALL eigenso(eig_id,mpi,DIMENSION,stars,vacuum,atoms,sphhar,&
obsolete,sym,cell,noco,input,kpts, oneD,vTot,enpara,results)
CALL timestop("gen. of hamil. and diag. (total)")
......
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