Skip to content

GitLab

fleur
fleur
Commit 389afdb1 authored by Gustav Bihlmayer's avatar Gustav Bihlmayer
Browse files
Options

Further changes in hsoham.F90 to speed up parallel version.

parent 66a39e30
Hide whitespace changes
Inline Side-by-side
Showing with 52 additions and 43 deletions
eigen_soc/alineso.F90
View file @ 389afdb1
......@@ -155,9 +155,9 @@ CONTAINS
!
! set up A and B coefficients
!
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) )
ALLOCATE ( ahelp(atoms%lmaxd*(atoms%lmaxd+2),nat_l,DIMENSION%neigd,input%jspins) )
ALLOCATE ( bhelp(atoms%lmaxd*(atoms%lmaxd+2),nat_l,DIMENSION%neigd,input%jspins) )
ALLOCATE ( chelp(-atoms%llod :atoms%llod, DIMENSION%neigd,atoms%nlod,nat_l,input%jspins) )
CALL timestart("alineso SOC: -help")
write(*,*) nat_start,nat_stop,nat_l
CALL hsohelp(&
......@@ -177,9 +177,10 @@ CONTAINS
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,&
CALL hsoham(atoms,noco,input,nsz,dimension%neigd,chelp,rsoc,ahelp,bhelp,&
nat_start,nat_stop,mpi%n_rank,mpi%n_size,mpi%SUB_COMM,&
hsomtx)
write(*,*) 'after hsoham'
DEALLOCATE ( ahelp,bhelp,chelp )
CALL timestop("alineso SOC: -ham")
IF (mpi%n_rank==0) THEN
......
eigen_soc/eigenso.F90
View file @ 389afdb1
......@@ -130,7 +130,7 @@ CONTAINS
n_stride = 1
#endif
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
!
......
eigen_soc/hsoham.F90
View file @ 389afdb1
......@@ -6,7 +6,7 @@ MODULE m_hsoham
!
CONTAINS
SUBROUTINE hsoham(&
atoms,noco,input,nsz,chelp,rsoc,ahelp,bhelp,&
atoms,noco,input,nsz,neigd,chelp,rsoc,ahelp,bhelp,&
nat_start,nat_stop,n_rank,n_size,SUB_COMM,&
hsomtx)
......@@ -25,20 +25,20 @@ CONTAINS
! ..
! .. Scalar Arguments ..
! ..
INTEGER, INTENT (IN) :: nat_start,nat_stop,n_rank,n_size,SUB_COMM
INTEGER, INTENT (IN) :: nat_start,nat_stop,n_rank,n_size,SUB_COMM,neigd
! .. Array Arguments ..
INTEGER, INTENT (IN) :: nsz(:)!(dimension%jspd)
COMPLEX, INTENT (IN) :: ahelp(:,:,:,:)!(lmd,nat_l,dimension%neigd,dimension%jspd)
COMPLEX, INTENT (IN) :: bhelp(:,:,:,:)!(lmd,nat_l,dimension%neigd,dimension%jspd)
COMPLEX, INTENT (IN) :: chelp(-atoms%llod :,:,:,:,:)!(-llod:llod ,dimension%neigd,atoms%nlod,nat_l,dimension%jspd)
COMPLEX, INTENT (OUT):: hsomtx(:,:,:,:)!(dimension%neigd,neigd,2,2)
COMPLEX, INTENT (IN) :: ahelp((atoms%lmaxd+2)*atoms%lmaxd,nat_stop-nat_start+1,neigd,input%jspins)
COMPLEX, INTENT (IN) :: bhelp((atoms%lmaxd+2)*atoms%lmaxd,nat_stop-nat_start+1,neigd,input%jspins)
COMPLEX, INTENT (IN) :: chelp(-atoms%llod:atoms%llod,neigd,atoms%nlod,nat_stop-nat_start+1,input%jspins)
COMPLEX, INTENT (OUT):: hsomtx(neigd,neigd,2,2)
! ..
! .. Local Scalars ..
COMPLEX c_1,c_2,c_3,c_4,c_5
INTEGER i,j,jsp,jsp1,l,lwn ,m1,n,na,nn,i1,j1,ilo,ilop,m,nat_l,na_g,lm,ll1
INTEGER i,j,jsp,jsp1,l,lwn,m1,n,na,nn,i1,j1,ilo,ilop,m,nat_l,na_g,lm,ll1,lm1
! ..
! .. Local Arrays ..
COMPLEX, ALLOCATABLE :: c_b(:,:,:),c_a(:,:,:),c_c(:,:,:),c_buf(:)
COMPLEX, ALLOCATABLE :: c_b(:,:),c_a(:,:),c_c(:,:,:),c_buf(:)
! ..
!
!---------------------------------------------------------------------
......@@ -54,6 +54,10 @@ CONTAINS
!
!---> update hamiltonian matrices: upper triangle
!
ALLOCATE ( c_b((atoms%lmaxd+2)*atoms%lmaxd,nat_l),&
c_a((atoms%lmaxd+2)*atoms%lmaxd,nat_l),&
c_c(-atoms%llod:atoms%llod, atoms%nlod, nat_l) )
DO i1 = 1,2
jsp = i1
IF (input%jspins.EQ.1) jsp = 1
......@@ -66,11 +70,6 @@ CONTAINS
!!$OMP SHARED(hsomtx,i1,jsp,j1,jsp1,nsz,atoms)&
!!$OMP SHARED(ahelp,bhelp,chelp,noco,nat_start,nat_stop,nat_l)&
!!$OMP SHARED(rsoc)
ALLOCATE ( c_b(-atoms%lmaxd:atoms%lmaxd,atoms%lmaxd,nat_l),&
c_a(-atoms%lmaxd:atoms%lmaxd,atoms%lmaxd,nat_l),&
c_c(-atoms%llod :atoms%llod ,atoms%nlod ,nat_l) )
!!$OMP DO
DO j = 1,nsz(jsp1)
......@@ -87,14 +86,15 @@ CONTAINS
DO l = 1,atoms%lmax(n)
ll1 = l*(l+1)
DO m = -l,l
c_a(m,l,na) = CMPLX(0.,0.)
c_b(m,l,na) = CMPLX(0.,0.)
lm = ll1 + m
c_a(lm,na) = CMPLX(0.,0.)
c_b(lm,na) = CMPLX(0.,0.)
DO m1 = -l,l
lm = ll1 + m1
c_a(m,l,na) = c_a(m,l,na) + rsoc%soangl(l,m,i1,l,m1,j1)&
*CONJG(ahelp(lm,na,j,jsp1))
c_b(m,l,na) = c_b(m,l,na) + rsoc%soangl(l,m,i1,l,m1,j1)&
*CONJG(bhelp(lm,na,j,jsp1))
lm1 = ll1 + m1
c_a(lm,na) = c_a(lm,na) + rsoc%soangl(l,m,i1,l,m1,j1)&
* CONJG(ahelp(lm1,na,j,jsp1))
c_b(lm,na) = c_b(lm,na) + rsoc%soangl(l,m,i1,l,m1,j1)&
* CONJG(bhelp(lm1,na,j,jsp1))
ENDDO
ENDDO
ENDDO
......@@ -142,7 +142,7 @@ CONTAINS
c_2 = rsoc%rsoppd(n,l,i1,j1) * ahelp(lm,na,i,jsp) +&
rsoc%rsopdpd(n,l,i1,j1) * bhelp(lm,na,i,jsp)
hsomtx(i,j,i1,j1) = hsomtx(i,j,i1,j1) +&
c_1*c_a(m,l,na) + c_2*c_b(m,l,na)
c_1*c_a(lm,na) + c_2*c_b(lm,na)
ENDDO
!
ENDDO
......@@ -158,7 +158,7 @@ CONTAINS
c_4 = rsoc%rsoplop(n,ilo,i1,j1) *chelp(m,i,ilo,na,jsp)
c_5 =rsoc%rsoplopd(n,ilo,i1,j1) *chelp(m,i,ilo,na,jsp)
hsomtx(i,j,i1,j1) = hsomtx(i,j,i1,j1) + &
c_4*c_a(m,l,na) + c_5*c_b(m,l,na) +&
c_4*c_a(lm,na) + c_5*c_b(lm,na) +&
c_3*c_c(m,ilo,na)
ENDDO
DO ilop = 1,atoms%nlo(n)
......@@ -181,12 +181,12 @@ CONTAINS
ENDDO
!!j
!!$OMP END DO
DEALLOCATE (c_a,c_b,c_c)
!!$OMP END PARALLEL
ENDDO
!!jsp1
ENDDO
!!jsp
DEALLOCATE (c_a,c_b,c_c)
!
!---> update hamiltonian matrices: lower triangle
!
......@@ -200,9 +200,9 @@ CONTAINS
CALL MPI_BARRIER(SUB_COMM,ierr)
n = 4*nsz(1)*nsz(input%jspins)
ALLOCATE(c_buf(n))
CALL MPI_REDUCE(hsomtx(1,1,1,1),c_buf,n,CPP_MPI_COMPLEX,MPI_SUM,0,SUB_COMM,ierr)
CALL MPI_REDUCE(hsomtx,c_buf,n,CPP_MPI_COMPLEX,MPI_SUM,0,SUB_COMM,ierr)
IF (n_rank.EQ.0) THEN
CALL CPP_BLAS_ccopy(n, c_buf, 1, hsomtx(1,1,1,1), 1)
CALL CPP_BLAS_ccopy(n,c_buf,1,hsomtx,1)
ENDIF
DEALLOCATE(c_buf)
#endif
......
eigen_soc/hsohelp.F90
View file @ 389afdb1
......@@ -43,11 +43,9 @@ CONTAINS
! .. 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,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)
COMPLEX, INTENT (OUT):: ahelp(atoms%lmaxd*(atoms%lmaxd+2),nat_l,DIMENSION%neigd,input%jspins)
COMPLEX, INTENT (OUT):: bhelp(atoms%lmaxd*(atoms%lmaxd+2),nat_l,DIMENSION%neigd,input%jspins)
COMPLEX, INTENT (OUT):: chelp(-atoms%llod :atoms%llod, DIMENSION%neigd,atoms%nlod,nat_l,input%jspins)
TYPE(t_mat),INTENT(IN) :: zmat(:) ! (DIMENSION%nbasfcn,DIMENSION%neigd,DIMENSION%jspd)
!-odim
!+odim
......
wannier/wann_socmat.F
View file @ 389afdb1
......@@ -70,7 +70,7 @@ c***********************************************************************
complex, intent(in) :: bcof(:,0:,:,:) !bcof(noccbd,0:lmd,natd,jspd)
complex, intent(in) :: chelp(-llod:,:,:,:,:) !chelp(-llod:llod,neigd,nlod,natd,jspd)
complex, intent(out):: hsomtx(:,:,:,:) !(2,2,neigd,neigd)
complex, allocatable, intent(out):: hsomtx(:,:,:,:) !(neigd,neigd,2,2)
integer :: n,l,nwdd,nw,ispin,ie,na,ll1,m,lm,i,nsz(2)
real :: s(3),r2
......@@ -110,10 +110,10 @@ c***********************************************************************
! is equivalent to the def in the noco-routines
ENDIF
ALLOCATE ( ahelp(lmaxd*(lmaxd+2),natd,neigd,jspd) )
ALLOCATE ( bhelp(lmaxd*(lmaxd+2),natd,neigd,jspd) )
ALLOCATE ( ahelp(lmaxd*(lmaxd+2),natd,neigd,input%jspins) )
ALLOCATE ( bhelp(lmaxd*(lmaxd+2),natd,neigd,input%jspins) )
do ispin=1,jspd
do ispin=1,input%jspins
DO ie = 1, neigd
DO na = 1, natd
DO l = 1, lmaxd
......@@ -150,8 +150,8 @@ c***********************************************************************
rsoc%soangl= conjg(rsoc%soangl)
CALL hsoham(atoms,noco,input,nsz,chelp,rsoc,ahelp,bhelp,
> 1,natd,mpi%n_rank,mpi%n_size,mpi%SUB_COMM,
CALL hsoham(atoms,noco,input,nsz,neigd,chelp,rsoc,ahelp,
> bhelp,1,natd,mpi%n_rank,mpi%n_size,mpi%SUB_COMM,
< hsomtx)
end subroutine wann_socmat
......
wannier/wann_updown.F
View file @ 389afdb1
......@@ -167,7 +167,7 @@ cccccccccccccccccc local variables cccccccccccccccccccc
real :: epar(0:lmaxd,ntypd,max(2,jspd)),evdu(2,max(jspd,2))
!!! the Mmn matrices
complex, allocatable :: surfcurr(:,:,:,:)
complex, allocatable :: hsomtx(:,:,:,:,:)
complex, allocatable :: hsomtx(:,:,:,:,:),hsomtx_l(:,:,:,:)
complex, allocatable :: mmnk(:,:,:,:),mmn(:,:,:)
complex, allocatable :: perpmag(:,:,:)
complex, allocatable :: amn(:,:,:),nablamat(:,:,:,:)
......@@ -496,6 +496,7 @@ c##################################################################
if(wann%l_socmat)then
allocate ( hsomtx(2,2,nbnd,nbnd,fullnkpts) )
allocate ( hsomtx_l(nbnd,nbnd,2,2) )
endif
write (*,*) 'nwfs=',nwfs
......@@ -871,7 +872,16 @@ c...for the lapws and local orbitals, summed by the basis functions
> jri,lmax,dx,rmsh,epar,ello,nlo,llo,
> l_dulo,ulo_der,vTot%mt,
> acof,bcof,ccof,
< hsomtx(:,:,:,:,ikpt))
< hsomtx_l)
do i1 = 1,2
do i2 = 1,2
do i = 1,nbnd
do j = 1,nbnd
hsomtx(i1,i2,i,j,ikpt) = hsomtx_l(i,j,i1,i2)
enddo
enddo
enddo
enddo
endif
#ifdef CPP_TOPO
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment