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fleur
Commit 13e1384b authored by Gustav Bihlmayer's avatar Gustav Bihlmayer
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Changed alineso.F90 to parallelize over atoms in the SOC part (using 

the leftover SUBCOMM from the 1st variation). For this, abcof was
adapted (now: abcof_soc.F90) to avoid problems with invsat(). Some
indexes changes in hsohelp.F90, so wann_socmat.F was changed as well.
parent 39ea1072
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Showing with 654 additions and 61 deletions
eigen_soc/CMakeLists.txt
View file @ 13e1384b
set(fleur_F77 ${fleur_F77}
)
set(fleur_F90 ${fleur_F90}
eigen_soc/abclocdn_soc.F90
eigen_soc/abcof_soc.F90
eigen_soc/alineso.F90
eigen_soc/anglso.f90
eigen_soc/eigenso.F90
eigen_soc/hsoham.f90
eigen_soc/hsoham.F90
eigen_soc/hsohelp.F90
eigen_soc/sgml.f90
eigen_soc/sointg.f90
......
eigen_soc/abclocdn_soc.F90 0 → 100644
View file @ 13e1384b
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_abclocdn_soc
USE m_juDFT
!*********************************************************************
! Calculates the (upper case) A, B and C coefficients for the local
! orbitals. The difference to abccoflo is, that a summation over the
! Gs ist performed. The A, B and C coeff. are set up for each eigen-
! state.
! Philipp Kurz 99/04
!*********************************************************************
!*************** ABBREVIATIONS ***************************************
! nkvec : stores the number of G-vectors that have been found and
! accepted during the construction of the local orbitals.
! kvec : k-vector used in hssphn to attach the local orbital 'lo'
! of atom 'na' to it.
!*********************************************************************
CONTAINS
SUBROUTINE abclocdn_soc(atoms,sym,noco,lapw,cell,ccchi,iintsp,phase,ylm,&
ntyp,na,na_l,k,nkvec,lo,ne,alo1,blo1,clo1,acof,bcof,ccof,zMat,l_force,fgp,force)
USE m_types
USE m_constants
IMPLICIT NONE
TYPE(t_noco), INTENT(IN) :: noco
TYPE(t_sym), INTENT(IN) :: sym
TYPE(t_atoms), INTENT(IN) :: atoms
TYPE(t_lapw), INTENT(IN) :: lapw
TYPE(t_cell), INTENT(IN) :: cell
TYPE(t_mat), INTENT(IN) :: zMat
TYPE(t_force), OPTIONAL, INTENT(INOUT) :: force
! .. Scalar Arguments ..
INTEGER, INTENT (IN) :: iintsp
INTEGER, INTENT (IN) :: k,na,na_l,ne,ntyp,nkvec,lo
COMPLEX, INTENT (IN) :: phase
LOGICAL, INTENT (IN) :: l_force
! .. Array Arguments ..
REAL, INTENT (IN) :: alo1(:),blo1(:),clo1(:)
COMPLEX, INTENT (IN) :: ylm( (atoms%lmaxd+1)**2 )
COMPLEX, INTENT (IN) :: ccchi(2)
COMPLEX, INTENT (INOUT) :: acof(:,0:,:)!(nobd,0:dimension%lmd,atoms%nat_l)
COMPLEX, INTENT (INOUT) :: bcof(:,0:,:)!(nobd,0:dimension%lmd,atoms%nat_l)
COMPLEX, INTENT (INOUT) :: ccof(-atoms%llod:,:,:,:)!(-atoms%llod:atoms%llod,nobd,atoms%nlod,atoms%nat_l)
REAL, OPTIONAL, INTENT (IN) :: fgp(3)
! .. Local Scalars ..
COMPLEX ctmp,term1
INTEGER i,j,l,ll1,lm,nbasf,m,na2,lmp
! ..
! ..
term1 = 2 * tpi_const/SQRT(cell%omtil) * ((atoms%rmt(ntyp)**2)/2) * phase
!
!---> the whole program is in hartree units, therefore 1/wronskian is
!---> (rmt**2)/2. the factor i**l, which usually appears in the a, b
!---> and c coefficients, is included in the t-matrices. thus, it does
!---> not show up in the formula above.
IF ((atoms%invsat(na)==0).OR.(atoms%invsat(na)==1)) THEN
na2=na
ELSE
na2 = sym%invsatnr(na)
ENDIF
nbasf=lapw%nv(iintsp)+lapw%index_lo(lo,na2)+nkvec
l = atoms%llo(lo,ntyp)
ll1 = l* (l+1)
DO i = 1,ne
DO m = -l,l
lm = ll1 + m
!+gu_con
IF ((atoms%invsat(na)==0).OR.(atoms%invsat(na)==1)) THEN
IF (zMat%l_real) THEN
ctmp = zMat%data_r(nbasf,i)*term1*CONJG(ylm(ll1+m+1))
ELSE
ctmp = zMat%data_c(nbasf,i)*term1*CONJG(ylm(ll1+m+1))
ENDIF
acof(i,lm,na_l) = acof(i,lm,na_l) + ctmp*alo1(lo)
bcof(i,lm,na_l) = bcof(i,lm,na_l) + ctmp*blo1(lo)
ccof(m,i,lo,na_l) = ccof(m,i,lo,na_l) + ctmp*clo1(lo)
ELSE
ctmp = zMat%data_c(nbasf,i)*CONJG(term1)*ylm(ll1+m+1)*(-1)**(l-m)
lmp = ll1 - m
acof(i,lmp,na_l) = acof(i,lmp,na_l) +ctmp*alo1(lo)
bcof(i,lmp,na_l) = bcof(i,lmp,na_l) +ctmp*blo1(lo)
ccof(-m,i,lo,na_l) = ccof(-m,i,lo,na_l) +ctmp*clo1(lo)
ENDIF
END DO
END DO
END SUBROUTINE abclocdn_soc
END MODULE m_abclocdn_soc
eigen_soc/abcof_soc.F90 0 → 100644
View file @ 13e1384b
This diff is collapsed.
eigen_soc/alineso.F90
View file @ 13e1384b
......@@ -12,10 +12,10 @@ CONTAINS
nsize,nmat, eig_so,zso)
#include"cpp_double.h"
USE m_types
USE m_hsohelp
USE m_hsoham
USE m_eig66_io, ONLY : read_eig
USE m_types
IMPLICIT NONE
TYPE(t_mpi),INTENT(IN) :: mpi
TYPE(t_lapw),INTENT(IN) :: lapw
......@@ -44,10 +44,11 @@ CONTAINS
! .. Local Scalars ..
REAL r2
INTEGER i,i1 ,j,jsp,jsp1,k,ne,nn,nn1,nrec,info
INTEGER idim_c,idim_r,jsp2,nbas,j1
INTEGER idim_c,idim_r,jsp2,nbas,j1,ierr
CHARACTER vectors
LOGICAL l_socvec,l_qsgw,l_open,l_real
INTEGER irec,irecl_qsgw
INTEGER nat_l, extra, nat_start, nat_stop
COMPLEX cdum
! ..
! .. Local Arrays ..
......@@ -55,7 +56,7 @@ CONTAINS
REAL :: eig(DIMENSION%neigd,DIMENSION%jspd),s(3)
REAL, ALLOCATABLE :: rwork(:)
COMPLEX,ALLOCATABLE :: cwork(:),chelp(:,:,:,:,:)
COMPLEX,ALLOCATABLE :: ahelp(:,:,:,:,:),bhelp(:,:,:,:,:)
COMPLEX,ALLOCATABLE :: ahelp(:,:,:,:),bhelp(:,:,:,:)
COMPLEX,ALLOCATABLE :: zhelp1(:,:),zhelp2(:,:)
COMPLEX,ALLOCATABLE :: hso(:,:),hsomtx(:,:,:,:)
COMPLEX,ALLOCATABLE :: sigma_xc_apw(:,:),sigma_xc(:,:)
......@@ -104,8 +105,6 @@ CONTAINS
eig_id,nk,jsp,&
n_start=1,n_end=ne,&
zmat=zmat(jsp))
write(6,*) "jspin=",jsp,",nk=",nk
write(6,"(5f12.4)") eig(:ne,jsp)
! write(*,*) 'process',irank,' reads ',nk
......@@ -134,11 +133,31 @@ CONTAINS
ENDIF
ENDDO
!
! distribution of (abc)cof over atoms
!
!
! in case of ev-parallelization, now distribute the atoms:
!
IF (mpi%n_size > 1) THEN
nat_l = FLOOR(real(atoms%nat)/mpi%n_size)
extra = atoms%nat - nat_l*mpi%n_size
nat_start = mpi%n_rank*nat_l + 1 + extra
nat_stop = (mpi%n_rank+1)*nat_l + extra
IF (mpi%n_rank < extra) THEN
nat_start = nat_start - (extra - mpi%n_rank)
nat_stop = nat_stop - (extra - mpi%n_rank - 1)
ENDIF
ELSE
nat_start = 1
nat_stop = atoms%nat
ENDIF
nat_l = nat_stop - nat_start + 1
!
! set up A and B coefficients
!
ALLOCATE ( ahelp(-atoms%lmaxd:atoms%lmaxd,atoms%lmaxd,atoms%nat,DIMENSION%neigd,DIMENSION%jspd) )
ALLOCATE ( bhelp(-atoms%lmaxd:atoms%lmaxd,atoms%lmaxd,atoms%nat,DIMENSION%neigd,DIMENSION%jspd) )
ALLOCATE ( chelp(-atoms%llod :atoms%llod, DIMENSION%neigd,atoms%nlod,atoms%nat ,DIMENSION%jspd) )
ALLOCATE ( ahelp(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) )
CALL timestart("alineso SOC: -help")
CALL hsohelp(&
& DIMENSION,atoms,sym,&
......@@ -146,17 +165,24 @@ CONTAINS
& cell,&
& zmat,usdus,&
& zso,noco,oneD,&
& mpi%n_rank,mpi%n_size,mpi%SUB_COMM,&
& nat_start,nat_stop,nat_l,&
& ahelp,bhelp,chelp)
CALL timestop("alineso SOC: -help")
write(*,*) 'process',mpi%irank,' after hsohelp',mpi%n_rank
!
! set up hamilton matrix
!
CALL timestart("alineso SOC: -ham")
ALLOCATE ( hsomtx(2,2,DIMENSION%neigd,DIMENSION%neigd) )
CALL hsoham(atoms,noco,input,nsz,chelp, rsoc,ahelp,bhelp, hsomtx)
#ifdef CPP_MPI
CALL MPI_BARRIER(mpi%MPI_COMM,ierr)
#endif
ALLOCATE ( hsomtx(DIMENSION%neigd,DIMENSION%neigd,2,2) )
CALL hsoham(atoms,noco,input,nsz,chelp,rsoc,ahelp,bhelp,&
nat_start,nat_stop,mpi%n_rank,mpi%n_size,mpi%SUB_COMM,&
hsomtx)
DEALLOCATE ( ahelp,bhelp,chelp )
CALL timestop("alineso SOC: -ham")
IF (mpi%n_rank==0) THEN
!
! add e.v. on diagonal
!
......@@ -164,10 +190,10 @@ CONTAINS
! hsomtx = 0 !!!!!!!!!!!!
DO jsp = 1,input%jspins
DO i = 1,nsz(jsp)
hsomtx(jsp,jsp,i,i) = hsomtx(jsp,jsp,i,i) +&
hsomtx(i,i,jsp,jsp) = hsomtx(i,i,jsp,jsp) +&
& CMPLX(eig(i,jsp),0.)
IF (input%jspins.EQ.1) THEN
hsomtx(2,2,i,i) = hsomtx(2,2,i,i) +&
hsomtx(i,i,2,2) = hsomtx(i,i,2,2) +&
& CMPLX(eig(i,jsp),0.)
ENDIF
ENDDO
......@@ -184,9 +210,10 @@ CONTAINS
IF (jsp.EQ.2) nn = nsz(1)
IF (jsp1.EQ.2) nn1 = nsz(1)
!
!write(3333,'(2i3,4e15.8)') jsp,jsp1,hsomtx(jsp,jsp1,8,8),hsomtx(jsp,jsp1,32,109)
DO i = 1,nsz(jsp)
DO j = 1,nsz(jsp1)
hso(i+nn,j+nn1) = hsomtx(jsp,jsp1,i,j)
hso(i+nn,j+nn1) = hsomtx(i,j,jsp,jsp1)
ENDDO
ENDDO
!
......@@ -265,7 +292,6 @@ else
& eig_so,&
& cwork, idim_c, rwork, &
& info)
IF (info.NE.0) WRITE (6,FMT=8000) info
8000 FORMAT (' AFTER CPP_LAPACK_cheev: info=',i4)
CALL timestop("alineso SOC: -diag")
......@@ -331,6 +357,7 @@ else
ENDIF ! (.NOT.input%eonly)
DEALLOCATE ( hso )
ENDIF ! (n_rank==0)
!
nmat=lapw%nmat
RETURN
......
eigen_soc/eigenso.F90
View file @ 13e1384b
......@@ -56,7 +56,8 @@ CONTAINS
! ..
! .. Local Scalars ..
INTEGER i,j,nk,jspin,n ,l
INTEGER n_loc,n_plus,i_plus,n_end,nsz,nmat
! INTEGER n_loc,n_plus,i_plus,
INTEGER n_end,nsz,nmat,n_stride
LOGICAL l_socvec !,l_all
INTEGER wannierspin
TYPE(t_usdus):: usdus
......@@ -117,15 +118,20 @@ CONTAINS
!
!---> loop over k-points: each can be a separate task
!
n_loc = INT(kpts%nkpt/mpi%isize)
n_plus = kpts%nkpt - mpi%isize*n_loc
i_plus = -1
IF (mpi%irank.LT.n_plus) i_plus = 0
n_end = (mpi%irank+1)+(n_loc+i_plus)*mpi%isize
!n_loc = INT(kpts%nkpt/mpi%isize)
!n_plus = kpts%nkpt - mpi%isize*n_loc
!i_plus = -1
!IF (mpi%irank.LT.n_plus) i_plus = 0
!n_end = (mpi%irank+1)+(n_loc+i_plus)*mpi%isize
!
n_stride = kpts%nkpt/mpi%n_groups
n_end = kpts%nkpt
! write(*,'(4i12)') mpi%irank, mpi%n_groups, n_stride, mpi%n_start
!
!---> start loop k-pts
!
DO nk = mpi%irank+1,n_end,mpi%isize
! DO nk = mpi%irank+1,n_end,mpi%isize
DO nk = mpi%n_start,n_end,n_stride
CALL lapw%init(input,noco, kpts,atoms,sym,nk,cell,.FALSE., mpi)
ALLOCATE( zso(lapw%nv(1)+atoms%nlotot,2*DIMENSION%neigd,wannierspin))
zso(:,:,:) = CMPLX(0.0,0.0)
......@@ -141,20 +147,21 @@ CONTAINS
' the',i4,' SOC eigenvalues are:')
8020 FORMAT (5x,5f12.6)
IF (input%eonly) THEN
CALL write_eig(eig_id, nk,jspin,neig=nsz,neig_total=nsz, eig=eig_so(:nsz))
ELSE
CALL zmat%alloc(.FALSE.,SIZE(zso,1),nsz)
DO jspin = 1,wannierspin
CALL timestart("eigenso: write_eig")
zmat%data_c=zso(:,:nsz,jspin)
CALL write_eig(eig_id, nk,jspin,neig=nsz,neig_total=nsz, eig=eig_so(:nsz),zmat=zmat)
CALL timestop("eigenso: write_eig")
ENDDO
ENDIF ! (input%eonly) ELSE
deallocate(zso)
IF (mpi%n_rank==0) THEN
IF (input%eonly) THEN
CALL write_eig(eig_id, nk,jspin,neig=nsz,neig_total=nsz, eig=eig_so(:nsz))
ELSE
CALL zmat%alloc(.FALSE.,SIZE(zso,1),nsz)
DO jspin = 1,wannierspin
CALL timestart("eigenso: write_eig")
zmat%data_c=zso(:,:nsz,jspin)
CALL write_eig(eig_id, nk,jspin,neig=nsz,neig_total=nsz, eig=eig_so(:nsz),zmat=zmat)
CALL timestop("eigenso: write_eig")
ENDDO
ENDIF ! (input%eonly) ELSE
ENDIF ! n_rank == 0
DEALLOCATE (zso)
ENDDO ! DO nk
! Sorry for the following strange workaround to fill the results%neig and results%eig arrays.
......
eigen_soc/hsohelp.F90
View file @ 13e1384b
......@@ -17,11 +17,16 @@ MODULE m_hsohelp
!
CONTAINS
SUBROUTINE hsohelp(DIMENSION,atoms,sym,input,lapw,nsz, cell,&
zmat,usdus, zso,noco,oneD, ahelp,bhelp,chelp)
zmat,usdus, zso,noco,oneD,n_rank,n_size,SUB_COMM,&
nat_start,nat_stop,nat_l,ahelp,bhelp,chelp)
!
USE m_abcof
USE m_abcof_soc
USE m_types
IMPLICIT NONE
#ifdef CPP_MPI
INCLUDE 'mpif.h'
INTEGER ierr(3)
#endif
TYPE(t_dimension),INTENT(IN) :: DIMENSION
TYPE(t_oneD),INTENT(IN) :: oneD
TYPE(t_input),INTENT(IN) :: input
......@@ -34,12 +39,16 @@ CONTAINS
! ..
! .. Scalar Arguments ..
! ..
INTEGER, INTENT (IN) :: nat_start,nat_stop,nat_l
INTEGER, INTENT (IN) :: n_rank,n_size,SUB_COMM
! .. Array Arguments ..
INTEGER, INTENT (IN) :: nsz(DIMENSION%jspd)
COMPLEX, INTENT (INOUT) :: zso(:,:,:)!DIMENSION%nbasfcn,2*DIMENSION%neigd,DIMENSION%jspd)
COMPLEX, INTENT (OUT):: ahelp(-atoms%lmaxd:atoms%lmaxd,atoms%lmaxd,atoms%nat,DIMENSION%neigd,DIMENSION%jspd)
COMPLEX, INTENT (OUT):: bhelp(-atoms%lmaxd:atoms%lmaxd,atoms%lmaxd,atoms%nat,DIMENSION%neigd,DIMENSION%jspd)
COMPLEX, INTENT (OUT):: chelp(-atoms%llod :atoms%llod, DIMENSION%neigd,atoms%nlod,atoms%nat, DIMENSION%jspd)
! COMPLEX, INTENT (OUT):: ahelp(-atoms%lmaxd:atoms%lmaxd,atoms%lmaxd,nat_l,DIMENSION%neigd,DIMENSION%jspd)
! COMPLEX, INTENT (OUT):: bhelp(-atoms%lmaxd:atoms%lmaxd,atoms%lmaxd,nat_l,DIMENSION%neigd,DIMENSION%jspd)
COMPLEX, INTENT (OUT):: ahelp(atoms%lmaxd*(atoms%lmaxd+2),nat_l,DIMENSION%neigd,DIMENSION%jspd)
COMPLEX, INTENT (OUT):: bhelp(atoms%lmaxd*(atoms%lmaxd+2),nat_l,DIMENSION%neigd,DIMENSION%jspd)
COMPLEX, INTENT (OUT):: chelp(-atoms%llod :atoms%llod, DIMENSION%neigd,atoms%nlod,nat_l,DIMENSION%jspd)
TYPE(t_mat),INTENT(IN) :: zmat(:) ! (DIMENSION%nbasfcn,DIMENSION%neigd,DIMENSION%jspd)
!-odim
!+odim
......@@ -74,7 +83,7 @@ CONTAINS
chelp(:,:,:,:,input%jspins) = CMPLX(0.0,0.0)
ALLOCATE ( acof(DIMENSION%neigd,0:lmd,atoms%nat),bcof(DIMENSION%neigd,0:lmd,atoms%nat) )
ALLOCATE ( acof(DIMENSION%neigd,0:lmd,nat_l),bcof(DIMENSION%neigd,0:lmd,nat_l) )
DO ispin = 1, input%jspins
IF (zmat(1)%l_real.AND.noco%l_soc) THEN
zso(:,1:DIMENSION%neigd,ispin) = CMPLX(zmat(ispin)%data_r(:,1:DIMENSION%neigd),0.0)
......@@ -83,21 +92,22 @@ CONTAINS
zMat_local%matsize2 = DIMENSION%neigd
ALLOCATE(zMat_local%data_c(zmat(1)%matsize1,DIMENSION%neigd))
zMat_local%data_c(:,:) = zso(:,1:DIMENSION%neigd,ispin)
CALL abcof(input,atoms_local,sym,cell,lapw,nsz(ispin),&
usdus, noco_local,ispin,oneD, acof,bcof,chelp(-atoms%llod:,:,:,:,ispin),zMat_local)
CALL abcof_soc(input,atoms_local,sym,cell,lapw,nsz(ispin),&
usdus, noco_local,ispin,oneD,nat_start,nat_stop,nat_l,&
acof,bcof,chelp(-atoms%llod:,:,:,:,ispin),zMat_local)
DEALLOCATE(zMat_local%data_c)
!
!
! transfer (a,b)cofs to (a,b)helps used in hsoham
!
DO ie = 1, DIMENSION%neigd
DO na = 1, atoms%nat
DO na = 1, nat_l
DO l = 1, atoms%lmaxd
ll1 = l*(l+1)
DO m = -l,l
lm = ll1 + m
ahelp(m,l,na,ie,ispin) = (acof(ie,lm,na))
bhelp(m,l,na,ie,ispin) = (bcof(ie,lm,na))
ahelp(lm,na,ie,ispin) = (acof(ie,lm,na))
bhelp(lm,na,ie,ispin) = (bcof(ie,lm,na))
ENDDO
ENDDO
ENDDO
......@@ -109,20 +119,21 @@ CONTAINS
zMat_local%matsize2 = DIMENSION%neigd
ALLOCATE(zMat_local%data_c(zmat(1)%matsize1,DIMENSION%neigd))
zMat_local%data_c(:,:) = zmat(ispin)%data_c(:,:)
CALL abcof(input,atoms_local,sym,cell,lapw,nsz(ispin),&
usdus, noco_local,ispin,oneD, acof,bcof,chelp(-atoms%llod:,:,:,:,ispin),zMat_local)
CALL abcof_soc(input,atoms_local,sym,cell,lapw,nsz(ispin),&
usdus, noco_local,ispin,oneD,nat_start,nat_stop,nat_l,&
acof,bcof,chelp(-atoms%llod:,:,:,:,ispin),zMat_local)
DEALLOCATE(zMat_local%data_c)
!
! transfer (a,b)cofs to (a,b)helps used in hsoham
!
DO ie = 1, DIMENSION%neigd
DO na = 1, atoms%nat
DO na = 1, nat_l
DO l = 1, atoms%lmaxd
ll1 = l*(l+1)
DO m = -l,l
lm = ll1 + m
ahelp(m,l,na,ie,ispin) = (acof(ie,lm,na))
bhelp(m,l,na,ie,ispin) = (bcof(ie,lm,na))
ahelp(lm,na,ie,ispin) = (acof(ie,lm,na))
bhelp(lm,na,ie,ispin) = (bcof(ie,lm,na))
ENDDO
ENDDO
ENDDO
......
wannier/wann_socmat.F
View file @ 13e1384b
......@@ -89,8 +89,8 @@ c***********************************************************************
real,allocatable :: uulon(:,:,:) ! nlod,ntypd,jspd
real,allocatable :: dulon(:,:,:) ! nlod,ntypd,jspd
COMPLEX,ALLOCATABLE :: ahelp(:,:,:,:,:)
complex,allocatable :: bhelp(:,:,:,:,:)
COMPLEX,ALLOCATABLE :: ahelp(:,:,:,:)
complex,allocatable :: bhelp(:,:,:,:)
TYPE(t_rsoc)::rsoc
TYPE(t_usdus):: usdus
......@@ -110,8 +110,8 @@ c***********************************************************************
! is equivalent to the def in the noco-routines
ENDIF
ALLOCATE ( ahelp(-lmaxd:lmaxd,lmaxd,natd,neigd,jspd) )
ALLOCATE ( bhelp(-lmaxd:lmaxd,lmaxd,natd,neigd,jspd) )
ALLOCATE ( ahelp(lmaxd*(lmaxd+2),natd,neigd,jspd) )
ALLOCATE ( bhelp(lmaxd*(lmaxd+2),natd,neigd,jspd) )
do ispin=1,jspd
DO ie = 1, neigd
......@@ -120,8 +120,8 @@ c***********************************************************************
ll1 = l*(l+1)
DO m = -l,l
lm = ll1 + m
ahelp(m,l,na,ie,ispin) = (acof(ie,lm,na,ispin))
bhelp(m,l,na,ie,ispin) = (bcof(ie,lm,na,ispin))
ahelp(lm,na,ie,ispin) = (acof(ie,lm,na,ispin))
bhelp(lm,na,ie,ispin) = (bcof(ie,lm,na,ispin))
ENDDO !m
ENDDO !l
ENDDO !na
......@@ -150,7 +150,9 @@ c***********************************************************************
rsoc%soangl= conjg(rsoc%soangl)
CALL hsoham(atoms,noco,input,nsz,chelp, rsoc, ahelp,bhelp, hsomtx)
CALL hsoham(atoms,noco,input,nsz,chelp,rsoc,ahelp,bhelp,
> 1,natd,mpi%n_rank,mpi%n_size,mpi%SUB_COMM,
< hsomtx)
end subroutine wann_socmat
end module m_wann_socmat
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