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Commit b48cf00a authored by Andreas Marek's avatar Andreas Marek
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Start to remove assumed size arrays 

This commit is not ABI compatible, since it changes the interfaces
of some routines

Also, introduce type checking for transpose and reduce_add routines
parent bf168297
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Showing with 485 additions and 414 deletions
src/elpa1.F90
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src/elpa2.F90
View file @ b48cf00a
......@@ -112,6 +112,7 @@ module ELPA2
contains
function solve_evp_real_2stage(na, nev, a, lda, ev, q, ldq, nblk, &
matrixCols, &
mpi_comm_rows, mpi_comm_cols, &
mpi_comm_all, THIS_REAL_ELPA_KERNEL_API,&
useQR) result(success)
......@@ -159,10 +160,10 @@ function solve_evp_real_2stage(na, nev, a, lda, ev, q, ldq, nblk, &
integer, intent(in), optional :: THIS_REAL_ELPA_KERNEL_API
integer :: THIS_REAL_ELPA_KERNEL
integer, intent(in) :: na, nev, lda, ldq, mpi_comm_rows, &
integer, intent(in) :: na, nev, lda, ldq, matrixCols, mpi_comm_rows, &
mpi_comm_cols, mpi_comm_all
integer, intent(in) :: nblk
real*8, intent(inout) :: a(lda,*), ev(na), q(ldq,*)
real*8, intent(inout) :: a(lda,matrixCols), ev(na), q(ldq,matrixCols)
integer :: my_pe, n_pes, my_prow, my_pcol, np_rows, np_cols, mpierr
integer :: nbw, num_blocks
......@@ -290,7 +291,7 @@ function solve_evp_real_2stage(na, nev, a, lda, ev, q, ldq, nblk, &
! Solve tridiagonal system
ttt0 = MPI_Wtime()
call solve_tridi(na, nev, ev, e, q, ldq, nblk, mpi_comm_rows, &
call solve_tridi(na, nev, ev, e, q, ldq, nblk, matrixCols, mpi_comm_rows, &
mpi_comm_cols, wantDebug, success)
if (.not.(success)) return
......@@ -338,7 +339,7 @@ end function solve_evp_real_2stage
!-------------------------------------------------------------------------------
function solve_evp_complex_2stage(na, nev, a, lda, ev, q, ldq, nblk, &
mpi_comm_rows, mpi_comm_cols, &
matrixCols, mpi_comm_rows, mpi_comm_cols, &
mpi_comm_all, THIS_COMPLEX_ELPA_KERNEL_API) result(success)
!-------------------------------------------------------------------------------
......@@ -381,8 +382,8 @@ function solve_evp_complex_2stage(na, nev, a, lda, ev, q, ldq, nblk, &
implicit none
integer, intent(in), optional :: THIS_COMPLEX_ELPA_KERNEL_API
integer :: THIS_COMPLEX_ELPA_KERNEL
integer, intent(in) :: na, nev, lda, ldq, nblk, mpi_comm_rows, mpi_comm_cols, mpi_comm_all
complex*16, intent(inout) :: a(lda,*), q(ldq,*)
integer, intent(in) :: na, nev, lda, ldq, nblk, matrixCols, mpi_comm_rows, mpi_comm_cols, mpi_comm_all
complex*16, intent(inout) :: a(lda,matrixCols), q(ldq,matrixCols)
real*8, intent(inout) :: ev(na)
integer :: my_prow, my_pcol, np_rows, np_cols, mpierr, my_pe, n_pes
......@@ -494,7 +495,7 @@ function solve_evp_complex_2stage(na, nev, a, lda, ev, q, ldq, nblk, &
! Solve tridiagonal system
ttt0 = MPI_Wtime()
call solve_tridi(na, nev, ev, e, q_real, ubound(q_real,1), nblk, &
call solve_tridi(na, nev, ev, e, q_real, ubound(q_real,dim=1), nblk, matrixCols, &
mpi_comm_rows, mpi_comm_cols, wantDebug, success)
if (.not.(success)) return
......@@ -774,15 +775,15 @@ subroutine bandred_real(na, a, lda, nblk, nbw, mpi_comm_rows, mpi_comm_cols, &
vav = 0
if (l_rows>0) &
call dsyrk('U','T',n_cols,l_rows,1.d0,vmr,ubound(vmr,1),0.d0,vav,ubound(vav,1))
call symm_matrix_allreduce(n_cols,vav,ubound(vav,1),mpi_comm_rows)
call dsyrk('U','T',n_cols,l_rows,1.d0,vmr,ubound(vmr,dim=1),0.d0,vav,ubound(vav,dim=1))
call symm_matrix_allreduce(n_cols,vav,ubound(vav,dim=1),mpi_comm_rows)
! Calculate triangular matrix T for block Householder Transformation
do lc=n_cols,1,-1
tau = tmat(lc,lc,istep)
if (lc<n_cols) then
call dtrmv('U','T','N',n_cols-lc,tmat(lc+1,lc+1,istep),ubound(tmat,1),vav(lc+1,lc),1)
call dtrmv('U','T','N',n_cols-lc,tmat(lc+1,lc+1,istep),ubound(tmat,dim=1),vav(lc+1,lc),1)
tmat(lc,lc+1:n_cols,istep) = -tau * vav(lc+1:n_cols,lc)
endif
enddo
......@@ -790,8 +791,8 @@ subroutine bandred_real(na, a, lda, nblk, nbw, mpi_comm_rows, mpi_comm_cols, &
! Transpose vmr -> vmc (stored in umc, second half)
call elpa_transpose_vectors (vmr, ubound(vmr,1), mpi_comm_rows, &
umc(1,n_cols+1), ubound(umc,1), mpi_comm_cols, &
call elpa_transpose_vectors_real (vmr, ubound(vmr,dim=1), mpi_comm_rows, &
umc(1,n_cols+1), ubound(umc,dim=1), mpi_comm_cols, &
1, istep*nbw, n_cols, nblk)
! Calculate umc = A**T * vmr
......@@ -809,13 +810,13 @@ subroutine bandred_real(na, a, lda, nblk, nbw, mpi_comm_rows, mpi_comm_cols, &
if (lce<lcs) cycle
lre = min(l_rows,(i+1)*l_rows_tile)
call DGEMM('T','N',lce-lcs+1,n_cols,lre,1.d0,a(1,lcs),ubound(a,1), &
vmr,ubound(vmr,1),1.d0,umc(lcs,1),ubound(umc,1))
call DGEMM('T','N',lce-lcs+1,n_cols,lre,1.d0,a(1,lcs),ubound(a,dim=1), &
vmr,ubound(vmr,dim=1),1.d0,umc(lcs,1),ubound(umc,dim=1))
if (i==0) cycle
lre = min(l_rows,i*l_rows_tile)
call DGEMM('N','N',lre,n_cols,lce-lcs+1,1.d0,a(1,lcs),lda, &
umc(lcs,n_cols+1),ubound(umc,1),1.d0,vmr(1,n_cols+1),ubound(vmr,1))
umc(lcs,n_cols+1),ubound(umc,dim=1),1.d0,vmr(1,n_cols+1),ubound(vmr,dim=1))
enddo
endif
......@@ -825,8 +826,8 @@ subroutine bandred_real(na, a, lda, nblk, nbw, mpi_comm_rows, mpi_comm_cols, &
! global tile size is smaller than the global remaining matrix
if (tile_size < istep*nbw) then
call elpa_reduce_add_vectors (vmr(1,n_cols+1),ubound(vmr,1),mpi_comm_rows, &
umc, ubound(umc,1), mpi_comm_cols, &
call elpa_reduce_add_vectors_real (vmr(1,n_cols+1),ubound(vmr,dim=1),mpi_comm_rows, &
umc, ubound(umc,dim=1), mpi_comm_cols, &
istep*nbw, n_cols, nblk)
endif
......@@ -839,22 +840,22 @@ subroutine bandred_real(na, a, lda, nblk, nbw, mpi_comm_rows, mpi_comm_cols, &
! U = U * Tmat**T
call dtrmm('Right','Upper','Trans','Nonunit',l_cols,n_cols,1.d0,tmat(1,1,istep),ubound(tmat,1),umc,ubound(umc,1))
call dtrmm('Right','Upper','Trans','Nonunit',l_cols,n_cols,1.d0,tmat(1,1,istep),ubound(tmat,dim=1),umc,ubound(umc,dim=1))
! VAV = Tmat * V**T * A * V * Tmat**T = (U*Tmat**T)**T * V * Tmat**T
call dgemm('T','N',n_cols,n_cols,l_cols,1.d0,umc,ubound(umc,1),umc(1,n_cols+1),ubound(umc,1),0.d0,vav,ubound(vav,1))
call dtrmm('Right','Upper','Trans','Nonunit',n_cols,n_cols,1.d0,tmat(1,1,istep),ubound(tmat,1),vav,ubound(vav,1))
call dgemm('T','N',n_cols,n_cols,l_cols,1.d0,umc,ubound(umc,dim=1),umc(1,n_cols+1),ubound(umc,dim=1),0.d0,vav,ubound(vav,dim=1))
call dtrmm('Right','Upper','Trans','Nonunit',n_cols,n_cols,1.d0,tmat(1,1,istep),ubound(tmat,dim=1),vav,ubound(vav,dim=1))
call symm_matrix_allreduce(n_cols,vav,ubound(vav,1),mpi_comm_cols)
call symm_matrix_allreduce(n_cols,vav,ubound(vav,dim=1),mpi_comm_cols)
! U = U - 0.5 * V * VAV
call dgemm('N','N',l_cols,n_cols,n_cols,-0.5d0,umc(1,n_cols+1),ubound(umc,1),vav,ubound(vav,1),1.d0,umc,ubound(umc,1))
call dgemm('N','N',l_cols,n_cols,n_cols,-0.5d0,umc(1,n_cols+1),ubound(umc,dim=1),vav,ubound(vav,dim=1),1.d0,umc,ubound(umc,dim=1))
! Transpose umc -> umr (stored in vmr, second half)
call elpa_transpose_vectors (umc, ubound(umc,1), mpi_comm_cols, &
vmr(1,n_cols+1), ubound(vmr,1), mpi_comm_rows, &
call elpa_transpose_vectors_real (umc, ubound(umc,dim=1), mpi_comm_cols, &
vmr(1,n_cols+1), ubound(vmr,dim=1), mpi_comm_rows, &
1, istep*nbw, n_cols, nblk)
! A = A - V*U**T - U*V**T
......@@ -865,7 +866,7 @@ subroutine bandred_real(na, a, lda, nblk, nbw, mpi_comm_rows, mpi_comm_cols, &
lre = min(l_rows,(i+1)*l_rows_tile)
if (lce<lcs .or. lre<1) cycle
call dgemm('N','T',lre,lce-lcs+1,2*n_cols,-1.d0, &
vmr,ubound(vmr,1),umc(lcs,1),ubound(umc,1), &
vmr,ubound(vmr,dim=1),umc(lcs,1),ubound(umc,dim=1), &
1.d0,a(1,lcs),lda)
enddo
......@@ -1089,7 +1090,7 @@ subroutine trans_ev_band_to_full_real(na, nqc, nblk, nbw, a, lda, tmat, q, ldq,
! Q = Q - V * T**T * V**T * Q
if (l_rows>0) then
call dgemm('T','N',n_cols,l_cols,l_rows,1.d0,hvm,ubound(hvm,1), &
call dgemm('T','N',n_cols,l_cols,l_rows,1.d0,hvm,ubound(hvm,dim=1), &
q,ldq,0.d0,tmp1,n_cols)
else
tmp1(1:l_cols*n_cols) = 0
......@@ -1099,7 +1100,7 @@ subroutine trans_ev_band_to_full_real(na, nqc, nblk, nbw, a, lda, tmat, q, ldq,
if (l_rows>0) then
call dtrmm('L','U','T','N',n_cols,l_cols,1.0d0,tmat_complete,cwy_blocking,tmp2,n_cols)
call dgemm('N','N',l_rows,l_cols,n_cols,-1.d0,hvm,ubound(hvm,1), tmp2,n_cols,1.d0,q,ldq)
call dgemm('N','N',l_rows,l_cols,n_cols,-1.d0,hvm,ubound(hvm,dim=1), tmp2,n_cols,1.d0,q,ldq)
endif
enddo
......@@ -1149,7 +1150,7 @@ subroutine trans_ev_band_to_full_real(na, nqc, nblk, nbw, a, lda, tmat, q, ldq,
! Q = Q - V * T**T * V**T * Q
if (l_rows>0) then
call dgemm('T','N',n_cols,l_cols,l_rows,1.d0,hvm,ubound(hvm,1), &
call dgemm('T','N',n_cols,l_cols,l_rows,1.d0,hvm,ubound(hvm,dim=1), &
q,ldq,0.d0,tmp1,n_cols)
else
tmp1(1:l_cols*n_cols) = 0
......@@ -1158,8 +1159,8 @@ subroutine trans_ev_band_to_full_real(na, nqc, nblk, nbw, a, lda, tmat, q, ldq,
call mpi_allreduce(tmp1,tmp2,n_cols*l_cols,MPI_REAL8,MPI_SUM,mpi_comm_rows,mpierr)
if (l_rows>0) then
call dtrmm('L','U','T','N',n_cols,l_cols,1.0d0,tmat(1,1,istep),ubound(tmat,1),tmp2,n_cols)
call dgemm('N','N',l_rows,l_cols,n_cols,-1.d0,hvm,ubound(hvm,1), &
call dtrmm('L','U','T','N',n_cols,l_cols,1.0d0,tmat(1,1,istep),ubound(tmat,dim=1),tmp2,n_cols)
call dgemm('N','N',l_rows,l_cols,n_cols,-1.d0,hvm,ubound(hvm,dim=1), &
tmp2,n_cols,1.d0,q,ldq)
endif
enddo
......@@ -3409,24 +3410,24 @@ subroutine bandred_complex(na, a, lda, nblk, nbw, mpi_comm_rows, mpi_comm_cols,
vav = 0
if (l_rows>0) &
call zherk('U','C',n_cols,l_rows,CONE,vmr,ubound(vmr,1),CZERO,vav,ubound(vav,1))
call herm_matrix_allreduce(n_cols,vav,ubound(vav,1),mpi_comm_rows)
call zherk('U','C',n_cols,l_rows,CONE,vmr,ubound(vmr,dim=1),CZERO,vav,ubound(vav,dim=1))
call herm_matrix_allreduce(n_cols,vav,ubound(vav,dim=1),mpi_comm_rows)
! Calculate triangular matrix T for block Householder Transformation
do lc=n_cols,1,-1
tau = tmat(lc,lc,istep)
if (lc<n_cols) then
call ztrmv('U','C','N',n_cols-lc,tmat(lc+1,lc+1,istep),ubound(tmat,1),vav(lc+1,lc),1)
call ztrmv('U','C','N',n_cols-lc,tmat(lc+1,lc+1,istep),ubound(tmat,dim=1),vav(lc+1,lc),1)
tmat(lc,lc+1:n_cols,istep) = -tau * conjg(vav(lc+1:n_cols,lc))
endif
enddo
! Transpose vmr -> vmc (stored in umc, second half)
call elpa_transpose_vectors (vmr, 2*ubound(vmr,1), mpi_comm_rows, &
umc(1,n_cols+1), 2*ubound(umc,1), mpi_comm_cols, &
1, 2*istep*nbw, n_cols, 2*nblk)
call elpa_transpose_vectors_complex (vmr, ubound(vmr,dim=1), mpi_comm_rows, &
umc(1,n_cols+1), ubound(umc,dim=1), mpi_comm_cols, &
1, istep*nbw, n_cols, nblk)
! Calculate umc = A**T * vmr
! Note that the distributed A has to be transposed
......@@ -3443,13 +3444,13 @@ subroutine bandred_complex(na, a, lda, nblk, nbw, mpi_comm_rows, mpi_comm_cols,
if (lce<lcs) cycle
lre = min(l_rows,(i+1)*l_rows_tile)
call ZGEMM('C','N',lce-lcs+1,n_cols,lre,CONE,a(1,lcs),ubound(a,1), &
vmr,ubound(vmr,1),CONE,umc(lcs,1),ubound(umc,1))
call ZGEMM('C','N',lce-lcs+1,n_cols,lre,CONE,a(1,lcs),ubound(a,dim=1), &
vmr,ubound(vmr,dim=1),CONE,umc(lcs,1),ubound(umc,dim=1))
if (i==0) cycle
lre = min(l_rows,i*l_rows_tile)
call ZGEMM('N','N',lre,n_cols,lce-lcs+1,CONE,a(1,lcs),lda, &
umc(lcs,n_cols+1),ubound(umc,1),CONE,vmr(1,n_cols+1),ubound(vmr,1))
umc(lcs,n_cols+1),ubound(umc,dim=1),CONE,vmr(1,n_cols+1),ubound(vmr,dim=1))
enddo
endif
......@@ -3459,9 +3460,9 @@ subroutine bandred_complex(na, a, lda, nblk, nbw, mpi_comm_rows, mpi_comm_cols,
! global tile size is smaller than the global remaining matrix
if (tile_size < istep*nbw) then
call elpa_reduce_add_vectors (vmr(1,n_cols+1),2*ubound(vmr,1),mpi_comm_rows, &
umc, 2*ubound(umc,1), mpi_comm_cols, &
2*istep*nbw, n_cols, 2*nblk)
call elpa_reduce_add_vectors_complex (vmr(1,n_cols+1),ubound(vmr,dim=1),mpi_comm_rows, &
umc, ubound(umc,dim=1), mpi_comm_cols, &
istep*nbw, n_cols, nblk)
endif
if (l_cols>0) then
......@@ -3473,23 +3474,25 @@ subroutine bandred_complex(na, a, lda, nblk, nbw, mpi_comm_rows, mpi_comm_cols,
! U = U * Tmat**T
call ztrmm('Right','Upper','C','Nonunit',l_cols,n_cols,CONE,tmat(1,1,istep),ubound(tmat,1),umc,ubound(umc,1))
call ztrmm('Right','Upper','C','Nonunit',l_cols,n_cols,CONE,tmat(1,1,istep),ubound(tmat,dim=1),umc,ubound(umc,dim=1))
! VAV = Tmat * V**T * A * V * Tmat**T = (U*Tmat**T)**T * V * Tmat**T
call zgemm('C','N',n_cols,n_cols,l_cols,CONE,umc,ubound(umc,1),umc(1,n_cols+1),ubound(umc,1),CZERO,vav,ubound(vav,1))
call ztrmm('Right','Upper','C','Nonunit',n_cols,n_cols,CONE,tmat(1,1,istep),ubound(tmat,1),vav,ubound(vav,1))
call zgemm('C','N',n_cols,n_cols,l_cols,CONE,umc,ubound(umc,dim=1),umc(1,n_cols+1), &
ubound(umc,dim=1),CZERO,vav,ubound(vav,dim=1))
call ztrmm('Right','Upper','C','Nonunit',n_cols,n_cols,CONE,tmat(1,1,istep),ubound(tmat,dim=1),vav,ubound(vav,dim=1))
call herm_matrix_allreduce(n_cols,vav,ubound(vav,1),mpi_comm_cols)
call herm_matrix_allreduce(n_cols,vav,ubound(vav,dim=1),mpi_comm_cols)
! U = U - 0.5 * V * VAV
call zgemm('N','N',l_cols,n_cols,n_cols,(-0.5d0,0.d0),umc(1,n_cols+1),ubound(umc,1),vav,ubound(vav,1),CONE,umc,ubound(umc,1))
call zgemm('N','N',l_cols,n_cols,n_cols,(-0.5d0,0.d0),umc(1,n_cols+1),ubound(umc,dim=1),vav,ubound(vav,dim=1), &
CONE,umc,ubound(umc,dim=1))
! Transpose umc -> umr (stored in vmr, second half)
call elpa_transpose_vectors (umc, 2*ubound(umc,1), mpi_comm_cols, &
vmr(1,n_cols+1), 2*ubound(vmr,1), mpi_comm_rows, &
1, 2*istep*nbw, n_cols, 2*nblk)
call elpa_transpose_vectors_complex (umc, ubound(umc,dim=1), mpi_comm_cols, &
vmr(1,n_cols+1), ubound(vmr,dim=1), mpi_comm_rows, &
1, istep*nbw, n_cols, nblk)
! A = A - V*U**T - U*V**T
......@@ -3499,7 +3502,7 @@ subroutine bandred_complex(na, a, lda, nblk, nbw, mpi_comm_rows, mpi_comm_cols,
lre = min(l_rows,(i+1)*l_rows_tile)
if (lce<lcs .or. lre<1) cycle
call zgemm('N','C',lre,lce-lcs+1,2*n_cols,-CONE, &
vmr,ubound(vmr,1),umc(lcs,1),ubound(umc,1), &
vmr,ubound(vmr,dim=1),umc(lcs,1),ubound(umc,dim=1), &
CONE,a(1,lcs),lda)
enddo
......@@ -3679,15 +3682,15 @@ subroutine trans_ev_band_to_full_complex(na, nqc, nblk, nbw, a, lda, tmat, q, ld
! Q = Q - V * T**T * V**T * Q
if (l_rows>0) then
call zgemm('C','N',n_cols,l_cols,l_rows,CONE,hvm,ubound(hvm,1), &
call zgemm('C','N',n_cols,l_cols,l_rows,CONE,hvm,ubound(hvm,dim=1), &
q,ldq,CZERO,tmp1,n_cols)
else
tmp1(1:l_cols*n_cols) = 0
endif
call mpi_allreduce(tmp1,tmp2,n_cols*l_cols,MPI_DOUBLE_COMPLEX,MPI_SUM,mpi_comm_rows,mpierr)
if (l_rows>0) then
call ztrmm('L','U','C','N',n_cols,l_cols,CONE,tmat(1,1,istep),ubound(tmat,1),tmp2,n_cols)
call zgemm('N','N',l_rows,l_cols,n_cols,-CONE,hvm,ubound(hvm,1), &
call ztrmm('L','U','C','N',n_cols,l_cols,CONE,tmat(1,1,istep),ubound(tmat,dim=1),tmp2,n_cols)
call zgemm('N','N',l_rows,l_cols,n_cols,-CONE,hvm,ubound(hvm,dim=1), &
tmp2,n_cols,CONE,q,ldq)
endif
......
src/elpa_c_interface.F90
View file @ b48cf00a
......@@ -64,21 +64,21 @@
end function
!c> int elpa_solve_evp_real_stage1(int na, int nev, int ncols, double *a, int lda, double *ev, double *q, int ldq, int nblk, int mpi_comm_rows, int mpi_comm_cols);
function solve_elpa1_evp_real_wrapper(na, nev, ncols, a, lda, ev, q, ldq, nblk, &
mpi_comm_rows, mpi_comm_cols) &
!c> int elpa_solve_evp_real_stage1(int na, int nev, double *a, int lda, double *ev, double *q, int ldq, int nblk, int matrixCols, int mpi_comm_rows, int mpi_comm_cols);
function solve_elpa1_evp_real_wrapper(na, nev, a, lda, ev, q, ldq, nblk, &
matrixCols, mpi_comm_rows, mpi_comm_cols) &
result(success) bind(C,name="elpa_solve_evp_real_1stage")
use, intrinsic :: iso_c_binding
use elpa1, only : solve_evp_real
integer(kind=c_int) :: success
integer(kind=c_int), value, intent(in) :: na, nev, ncols, lda, ldq, nblk, mpi_comm_cols, mpi_comm_rows
real(kind=c_double) :: a(1:lda,1:ncols), ev(1:na), q(1:ldq,1:ncols)
integer(kind=c_int), value, intent(in) :: na, nev, lda, ldq, nblk, matrixCols, mpi_comm_cols, mpi_comm_rows
real(kind=c_double) :: a(1:lda,1:matrixCols), ev(1:na), q(1:ldq,1:matrixCols)
logical :: successFortran
successFortran = solve_evp_real(na, nev, a, lda, ev, q, ldq, nblk, mpi_comm_rows, mpi_comm_cols)
successFortran = solve_evp_real(na, nev, a, lda, ev, q, ldq, nblk, matrixCols, mpi_comm_rows, mpi_comm_cols)
if (successFortran) then
success = 1
......@@ -88,22 +88,22 @@
end function
! int elpa_solve_evp_complex_stage1(int na, int nev, int ncols double_complex *a, int lda, double *ev, double_complex *q, int ldq, int nblk, int mpi_comm_rows, int mpi_comm_cols);
function solve_evp_real_wrapper(na, nev, ncols, a, lda, ev, q, ldq, nblk, &
mpi_comm_rows, mpi_comm_cols) &
! int elpa_solve_evp_complex_stage1(int na, int nev, double_complex *a, int lda, double *ev, double_complex *q, int ldq, int nblk, int matrixCols, int mpi_comm_rows, int mpi_comm_cols);
function solve_evp_real_wrapper(na, nev, a, lda, ev, q, ldq, nblk, &
matrixCols, mpi_comm_rows, mpi_comm_cols) &
result(success) bind(C,name="elpa_solve_evp_complex_1stage")
use, intrinsic :: iso_c_binding
use elpa1, only : solve_evp_complex
integer(kind=c_int) :: success
integer(kind=c_int), value, intent(in) :: na, nev, ncols, lda, ldq, nblk, mpi_comm_cols, mpi_comm_rows
complex(kind=c_double_complex) :: a(1:lda,1:ncols), q(1:ldq,1:ncols)
integer(kind=c_int), value, intent(in) :: na, nev, lda, ldq, nblk, matrixCols, mpi_comm_cols, mpi_comm_rows
complex(kind=c_double_complex) :: a(1:lda,1:matrixCols), q(1:ldq,1:matrixCols)
real(kind=c_double) :: ev(1:na)
logical :: successFortran
successFortran = solve_evp_complex(na, nev, a, lda, ev, q, ldq, nblk, mpi_comm_rows, mpi_comm_cols)
successFortran = solve_evp_complex(na, nev, a, lda, ev, q, ldq, nblk, matrixCols, mpi_comm_rows, mpi_comm_cols)
if (successFortran) then
success = 1
......@@ -113,9 +113,9 @@
end function
!c> int elpa_solve_evp_real_stage2(int na, int nev, int ncols, double *a, int lda, double *ev, double *q, int ldq, int nblk, int mpi_comm_rows, int mpi_comm_cols, int THIS_REAL_ELPA_KERNEL_API, int useQR);
function solve_elpa2_evp_real_wrapper(na, nev, ncols, a, lda, ev, q, ldq, nblk, &
mpi_comm_rows, mpi_comm_cols, mpi_comm_all, &
!c> int elpa_solve_evp_real_stage2(int na, int nev, double *a, int lda, double *ev, double *q, int ldq, int nblk, int matrixCols, int mpi_comm_rows, int mpi_comm_cols, int THIS_REAL_ELPA_KERNEL_API, int useQR);
function solve_elpa2_evp_real_wrapper(na, nev, a, lda, ev, q, ldq, nblk, &
matrixCols, mpi_comm_rows, mpi_comm_cols, mpi_comm_all, &
THIS_REAL_ELPA_KERNEL_API, useQR) &
result(success) bind(C,name="elpa_solve_evp_real_2stage")
......@@ -123,10 +123,10 @@
use elpa2, only : solve_evp_real_2stage
integer(kind=c_int) :: success
integer(kind=c_int), value, intent(in) :: na, nev, ncols, lda, ldq, nblk, mpi_comm_cols, mpi_comm_rows, &
integer(kind=c_int), value, intent(in) :: na, nev, lda, ldq, nblk, matrixCols, mpi_comm_cols, mpi_comm_rows, &
mpi_comm_all
integer(kind=c_int), value, intent(in) :: THIS_REAL_ELPA_KERNEL_API, useQR
real(kind=c_double) :: a(1:lda,1:ncols), ev(1:na), q(1:ldq,1:ncols)
real(kind=c_double) :: a(1:lda,1:matrixCols), ev(1:na), q(1:ldq,1:matrixCols)
......@@ -138,7 +138,7 @@
useQRFortran = .true.
endif
successFortran = solve_evp_real_2stage(na, nev, a, lda, ev, q, ldq, nblk, mpi_comm_rows, mpi_comm_cols, mpi_comm_all, &
successFortran = solve_evp_real_2stage(na, nev, a, lda, ev, q, ldq, nblk, matrixCols, mpi_comm_rows, mpi_comm_cols, mpi_comm_all, &
THIS_REAL_ELPA_KERNEL_API, useQRFortran)
if (successFortran) then
......@@ -149,9 +149,9 @@
end function
! int elpa_solve_evp_complex_stage2(int na, int nev, int ncols, double_complex *a, int lda, double *ev, double_complex *q, int ldq, int nblk, int mpi_comm_rows, int mpi_comm_cols);
function solve_elpa2_evp_complex_wrapper(na, nev, ncols, a, lda, ev, q, ldq, nblk, &
mpi_comm_rows, mpi_comm_cols, mpi_comm_all, &
! int elpa_solve_evp_complex_stage2(int na, int nev, double_complex *a, int lda, double *ev, double_complex *q, int ldq, int nblk, int matrixCols, int mpi_comm_rows, int mpi_comm_cols);
function solve_elpa2_evp_complex_wrapper(na, nev, a, lda, ev, q, ldq, nblk, &
matrixCols, mpi_comm_rows, mpi_comm_cols, mpi_comm_all, &
THIS_COMPLEX_ELPA_KERNEL_API) &
result(success) bind(C,name="elpa_solve_evp_complex_2stage")
......@@ -159,14 +159,14 @@
use elpa2, only : solve_evp_complex_2stage
integer(kind=c_int) :: success
integer(kind=c_int), value, intent(in) :: na, nev, ncols, lda, ldq, nblk, mpi_comm_cols, mpi_comm_rows, &
integer(kind=c_int), value, intent(in) :: na, nev, lda, ldq, nblk, matrixCols, mpi_comm_cols, mpi_comm_rows, &
mpi_comm_all
integer(kind=c_int), value, intent(in) :: THIS_COMPLEX_ELPA_KERNEL_API
complex(kind=c_double_complex) :: a(1:lda,1:ncols), q(1:ldq,1:ncols)
complex(kind=c_double_complex) :: a(1:lda,1:matrixCols), q(1:ldq,1:matrixCols)
real(kind=c_double) :: ev(1:na)
logical :: successFortran
successFortran = solve_evp_complex_2stage(na, nev, a, lda, ev, q, ldq, nblk, mpi_comm_rows, mpi_comm_cols, &
successFortran = solve_evp_complex_2stage(na, nev, a, lda, ev, q, ldq, nblk, matrixCols, mpi_comm_rows, mpi_comm_cols, &
mpi_comm_all, THIS_COMPLEX_ELPA_KERNEL_API)
if (successFortran) then
......
src/elpa_reduce_add_vectors.X90 0 → 100644
View file @ b48cf00a
#if REALCASE==1
subroutine elpa_reduce_add_vectors_real(vmat_s,ld_s,comm_s,vmat_t,ld_t,comm_t,nvr,nvc,nblk)
#endif
#if COMPLEXCASE==1
subroutine elpa_reduce_add_vectors_complex(vmat_s,ld_s,comm_s,vmat_t,ld_t,comm_t,nvr,nvc,nblk)
#endif
!-------------------------------------------------------------------------------
! This routine does a reduce of all vectors in vmat_s over the communicator comm_t.
! The result of the reduce is gathered on the processors owning the diagonal
! and added to the array of vectors vmat_t (which is distributed over comm_t).
!
! Opposed to elpa_transpose_vectors, there is NO identical copy of vmat_s
! in the different members within vmat_t (else a reduce wouldn't be necessary).
! After this routine, an allreduce of vmat_t has to be done.
!
! vmat_s array of vectors to be reduced and added
! ld_s leading dimension of vmat_s
! comm_s communicator over which vmat_s is distributed
! vmat_t array of vectors to which vmat_s is added
! ld_t leading dimension of vmat_t
! comm_t communicator over which vmat_t is distributed
! nvr global length of vmat_s/vmat_t
! nvc number of columns in vmat_s/vmat_t
! nblk block size of block cyclic distribution
!
!-------------------------------------------------------------------------------
! use ELPA1 ! for least_common_multiple
implicit none
include 'mpif.h'
integer, intent(in) :: ld_s, comm_s, ld_t, comm_t, nvr, nvc, nblk
DATATYPE*BYTESIZE, intent(in) :: vmat_s(ld_s,nvc)
DATATYPE*BYTESIZE, intent(inout) :: vmat_t(ld_t,nvc)
DATATYPE*BYTESIZE, allocatable :: aux1(:), aux2(:)
integer myps, mypt, nps, npt
integer n, lc, k, i, ips, ipt, ns, nl, mpierr
integer lcm_s_t, nblks_tot
call mpi_comm_rank(comm_s,myps,mpierr)
call mpi_comm_size(comm_s,nps ,mpierr)
call mpi_comm_rank(comm_t,mypt,mpierr)
call mpi_comm_size(comm_t,npt ,mpierr)
! Look to elpa_transpose_vectors for the basic idea!
! The communictation pattern repeats in the global matrix after
! the least common multiple of (nps,npt) blocks
lcm_s_t = least_common_multiple(nps,npt) ! least common multiple of nps, npt
nblks_tot = (nvr+nblk-1)/nblk ! number of blocks corresponding to nvr
allocate(aux1( ((nblks_tot+lcm_s_t-1)/lcm_s_t) * nblk * nvc ))
allocate(aux2( ((nblks_tot+lcm_s_t-1)/lcm_s_t) * nblk * nvc ))
aux1(:) = 0
aux2(:) = 0
do n = 0, lcm_s_t-1
ips = mod(n,nps)
ipt = mod(n,npt)
if(myps == ips) then
k = 0
do lc=1,nvc
do i = n, nblks_tot-1, lcm_s_t
ns = (i/nps)*nblk ! local start of block i
nl = min(nvr-i*nblk,nblk) ! length
aux1(k+1:k+nl) = vmat_s(ns+1:ns+nl,lc)
k = k+nblk
enddo
enddo
#if REALCASE==1
if(k>0) call mpi_reduce(aux1,aux2,k,MPI_REAL8,MPI_SUM,ipt,comm_t,mpierr)
#endif
#if COMPLEXCASE==1
if(k>0) call mpi_reduce(aux1,aux2,k,MPI_DOUBLE_COMPLEX,MPI_SUM,ipt,comm_t,mpierr)
#endif
if(mypt == ipt) then
k = 0
do lc=1,nvc
do i = n, nblks_tot-1, lcm_s_t
ns = (i/npt)*nblk ! local start of block i
nl = min(nvr-i*nblk,nblk) ! length
vmat_t(ns+1:ns+nl,lc) = vmat_t(ns+1:ns+nl,lc) + aux2(k+1:k+nl)
k = k+nblk
enddo
enddo
endif
endif
enddo
deallocate(aux1)
deallocate(aux2)
end subroutine
src/elpa_transpose_vectors.X90 0 → 100644
View file @ b48cf00a
#if REALCASE==1
subroutine elpa_transpose_vectors_real(vmat_s,ld_s,comm_s,vmat_t,ld_t,comm_t,nvs,nvr,nvc,nblk)
#endif
#if COMPLEXCASE==1
subroutine elpa_transpose_vectors_complex(vmat_s,ld_s,comm_s,vmat_t,ld_t,comm_t,nvs,nvr,nvc,nblk)
#endif
!-------------------------------------------------------------------------------
! This routine transposes an array of vectors which are distributed in
! communicator comm_s into its transposed form distributed in communicator comm_t.
! There must be an identical copy of vmat_s in every communicator comm_s.
! After this routine, there is an identical copy of vmat_t in every communicator comm_t.
!
! vmat_s original array of vectors
! ld_s leading dimension of vmat_s
! comm_s communicator over which vmat_s is distributed
! vmat_t array of vectors in transposed form
! ld_t leading dimension of vmat_t
! comm_t communicator over which vmat_t is distributed
! nvs global index where to start in vmat_s/vmat_t
! Please note: this is kind of a hint, some values before nvs will be
! accessed in vmat_s/put into vmat_t