Commit 20508365 authored by Gustav Bihlmayer's avatar Gustav Bihlmayer

Some fixes in the SOC part for the non-MPI version.

parent 13e1384b
...@@ -159,16 +159,16 @@ CONTAINS ...@@ -159,16 +159,16 @@ CONTAINS
ALLOCATE ( bhelp(atoms%lmaxd*(atoms%lmaxd+2),nat_l,DIMENSION%neigd,DIMENSION%jspd) ) ALLOCATE ( bhelp(atoms%lmaxd*(atoms%lmaxd+2),nat_l,DIMENSION%neigd,DIMENSION%jspd) )
ALLOCATE ( chelp(-atoms%llod :atoms%llod, DIMENSION%neigd,atoms%nlod,nat_l,DIMENSION%jspd) ) ALLOCATE ( chelp(-atoms%llod :atoms%llod, DIMENSION%neigd,atoms%nlod,nat_l,DIMENSION%jspd) )
CALL timestart("alineso SOC: -help") CALL timestart("alineso SOC: -help")
write(*,*) nat_start,nat_stop,nat_l
CALL hsohelp(& CALL hsohelp(&
& DIMENSION,atoms,sym,& & DIMENSION,atoms,sym,&
& input,lapw,nsz,& & input,lapw,nsz,&
& cell,& & cell,&
& zmat,usdus,& & zmat,usdus,&
& zso,noco,oneD,& & zso,noco,oneD,&
& mpi%n_rank,mpi%n_size,mpi%SUB_COMM,&
& nat_start,nat_stop,nat_l,& & nat_start,nat_stop,nat_l,&
& ahelp,bhelp,chelp) & ahelp,bhelp,chelp)
write(*,*) 'process',mpi%irank,' after hsohelp',mpi%n_rank CALL timestop("alineso SOC: -help")
! !
! set up hamilton matrix ! set up hamilton matrix
! !
......
...@@ -124,9 +124,13 @@ CONTAINS ...@@ -124,9 +124,13 @@ CONTAINS
!IF (mpi%irank.LT.n_plus) i_plus = 0 !IF (mpi%irank.LT.n_plus) i_plus = 0
!n_end = (mpi%irank+1)+(n_loc+i_plus)*mpi%isize !n_end = (mpi%irank+1)+(n_loc+i_plus)*mpi%isize
! !
#if defined(CPP_MPI)
n_stride = kpts%nkpt/mpi%n_groups n_stride = kpts%nkpt/mpi%n_groups
#else
n_stride = 1
#endif
n_end = kpts%nkpt n_end = kpts%nkpt
! write(*,'(4i12)') mpi%irank, mpi%n_groups, n_stride, mpi%n_start write(*,'(4i12)') mpi%irank, mpi%n_groups, n_stride, mpi%n_start
! !
!---> start loop k-pts !---> start loop k-pts
! !
......
...@@ -17,7 +17,7 @@ MODULE m_hsohelp ...@@ -17,7 +17,7 @@ MODULE m_hsohelp
! !
CONTAINS CONTAINS
SUBROUTINE hsohelp(DIMENSION,atoms,sym,input,lapw,nsz, cell,& SUBROUTINE hsohelp(DIMENSION,atoms,sym,input,lapw,nsz, cell,&
zmat,usdus, zso,noco,oneD,n_rank,n_size,SUB_COMM,& zmat,usdus, zso,noco,oneD,&
nat_start,nat_stop,nat_l,ahelp,bhelp,chelp) nat_start,nat_stop,nat_l,ahelp,bhelp,chelp)
! !
USE m_abcof_soc USE m_abcof_soc
...@@ -40,7 +40,6 @@ CONTAINS ...@@ -40,7 +40,6 @@ CONTAINS
! .. Scalar Arguments .. ! .. Scalar Arguments ..
! .. ! ..
INTEGER, INTENT (IN) :: nat_start,nat_stop,nat_l INTEGER, INTENT (IN) :: nat_start,nat_stop,nat_l
INTEGER, INTENT (IN) :: n_rank,n_size,SUB_COMM
! .. Array Arguments .. ! .. Array Arguments ..
INTEGER, INTENT (IN) :: nsz(DIMENSION%jspd) INTEGER, INTENT (IN) :: nsz(DIMENSION%jspd)
COMPLEX, INTENT (INOUT) :: zso(:,:,:)!DIMENSION%nbasfcn,2*DIMENSION%neigd,DIMENSION%jspd) COMPLEX, INTENT (INOUT) :: zso(:,:,:)!DIMENSION%nbasfcn,2*DIMENSION%neigd,DIMENSION%jspd)
......
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