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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
View file @ b48cf00a
......@@ -88,6 +88,9 @@ module ELPA1
public :: hh_transform_real
public :: hh_transform_complex
public :: elpa_reduce_add_vectors_complex, elpa_reduce_add_vectors_real
public :: elpa_transpose_vectors_complex, elpa_transpose_vectors_real
!-------------------------------------------------------------------------------
! Timing results, set by every call to solve_evp_xxx
......@@ -149,7 +152,7 @@ end function get_elpa_row_col_comms
!-------------------------------------------------------------------------------
function solve_evp_real(na, nev, a, lda, ev, q, ldq, nblk, mpi_comm_rows, mpi_comm_cols) result(success)
function solve_evp_real(na, nev, a, lda, ev, q, ldq, nblk, matrixCols, mpi_comm_rows, mpi_comm_cols) result(success)
!-------------------------------------------------------------------------------
! solve_evp_real: Solves the real eigenvalue problem
......@@ -161,7 +164,7 @@ function solve_evp_real(na, nev, a, lda, ev, q, ldq, nblk, mpi_comm_rows, mpi_co
! nev Number of eigenvalues needed.
! The smallest nev eigenvalues/eigenvectors are calculated.
!
! a(lda,*) Distributed matrix for which eigenvalues are to be computed.
! a(lda,matrixCols) Distributed matrix for which eigenvalues are to be computed.
! Distribution is like in Scalapack.
! The full matrix must be set (not only one half like in scalapack).
! Destroyed on exit (upper and lower half).
......@@ -170,7 +173,7 @@ function solve_evp_real(na, nev, a, lda, ev, q, ldq, nblk, mpi_comm_rows, mpi_co
!
! ev(na) On output: eigenvalues of a, every processor gets the complete set
!
! q(ldq,*) On output: Eigenvectors of a
! q(ldq,matrixCols) On output: Eigenvectors of a
! Distribution is like in Scalapack.
! Must be always dimensioned to the full size (corresponding to (na,na))
! even if only a part of the eigenvalues is needed.
......@@ -189,8 +192,8 @@ function solve_evp_real(na, nev, a, lda, ev, q, ldq, nblk, mpi_comm_rows, mpi_co
#endif
implicit none
integer, intent(in) :: na, nev, lda, ldq, nblk, mpi_comm_rows, mpi_comm_cols
real*8 :: a(lda,*), ev(na), q(ldq,*)
integer, intent(in) :: na, nev, lda, ldq, nblk, matrixCols, mpi_comm_rows, mpi_comm_cols
real*8 :: a(lda,matrixCols), ev(na), q(ldq,matrixCols)
integer :: my_prow, my_pcol, mpierr
real*8, allocatable :: e(:), tau(:)
......@@ -218,13 +221,13 @@ function solve_evp_real(na, nev, a, lda, ev, q, ldq, nblk, mpi_comm_rows, mpi_co
allocate(e(na), tau(na))
ttt0 = MPI_Wtime()
call tridiag_real(na, a, lda, nblk, mpi_comm_rows, mpi_comm_cols, ev, e, tau)
call tridiag_real(na, a, lda, nblk, matrixCols, mpi_comm_rows, mpi_comm_cols, ev, e, tau)
ttt1 = MPI_Wtime()
if(my_prow==0 .and. my_pcol==0 .and. elpa_print_times) write(error_unit,*) 'Time tridiag_real :',ttt1-ttt0
time_evp_fwd = ttt1-ttt0
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
......@@ -233,7 +236,7 @@ function solve_evp_real(na, nev, a, lda, ev, q, ldq, nblk, mpi_comm_rows, mpi_co
time_evp_solve = ttt1-ttt0
ttt0 = MPI_Wtime()
call trans_ev_real(na, nev, a, lda, tau, q, ldq, nblk, mpi_comm_rows, mpi_comm_cols)
call trans_ev_real(na, nev, a, lda, tau, q, ldq, nblk, matrixCols, mpi_comm_rows, mpi_comm_cols)
ttt1 = MPI_Wtime()
if(my_prow==0 .and. my_pcol==0 .and. elpa_print_times) write(error_unit,*) 'Time trans_ev_real:',ttt1-ttt0
time_evp_back = ttt1-ttt0
......@@ -249,7 +252,7 @@ end function solve_evp_real
!-------------------------------------------------------------------------------
function solve_evp_complex(na, nev, a, lda, ev, q, ldq, nblk, mpi_comm_rows, mpi_comm_cols) result(success)
function solve_evp_complex(na, nev, a, lda, ev, q, ldq, nblk, matrixCols, mpi_comm_rows, mpi_comm_cols) result(success)
!-------------------------------------------------------------------------------
! solve_evp_complex: Solves the complex eigenvalue problem
......@@ -261,7 +264,7 @@ function solve_evp_complex(na, nev, a, lda, ev, q, ldq, nblk, mpi_comm_rows, mpi
! nev Number of eigenvalues needed
! The smallest nev eigenvalues/eigenvectors are calculated.
!
! a(lda,*) Distributed matrix for which eigenvalues are to be computed.
! a(lda,matrixCols) Distributed matrix for which eigenvalues are to be computed.
! Distribution is like in Scalapack.
! The full matrix must be set (not only one half like in scalapack).
! Destroyed on exit (upper and lower half).
......@@ -270,7 +273,7 @@ function solve_evp_complex(na, nev, a, lda, ev, q, ldq, nblk, mpi_comm_rows, mpi
!
! ev(na) On output: eigenvalues of a, every processor gets the complete set
!
! q(ldq,*) On output: Eigenvectors of a
! q(ldq,matrixCols) On output: Eigenvectors of a
! Distribution is like in Scalapack.
! Must be always dimensioned to the full size (corresponding to (na,na))
! even if only a part of the eigenvalues is needed.
......@@ -290,8 +293,8 @@ function solve_evp_complex(na, nev, a, lda, ev, q, ldq, nblk, mpi_comm_rows, mpi
implicit none
integer, intent(in) :: na, nev, lda, ldq, nblk, mpi_comm_rows, mpi_comm_cols
complex*16 :: a(lda,*), q(ldq,*)
integer, intent(in) :: na, nev, lda, ldq, nblk, matrixCols, mpi_comm_rows, mpi_comm_cols
complex*16 :: a(lda,matrixCols), q(ldq,matrixCols)
real*8 :: ev(na)
integer :: my_prow, my_pcol, np_rows, np_cols, mpierr
......@@ -332,13 +335,13 @@ function solve_evp_complex(na, nev, a, lda, ev, q, ldq, nblk, mpi_comm_rows, mpi
allocate(q_real(l_rows,l_cols))
ttt0 = MPI_Wtime()
call tridiag_complex(na, a, lda, nblk, mpi_comm_rows, mpi_comm_cols, ev, e, tau)
call tridiag_complex(na, a, lda, nblk, matrixCols, mpi_comm_rows, mpi_comm_cols, ev, e, tau)
ttt1 = MPI_Wtime()
if(my_prow==0 .and. my_pcol==0 .and. elpa_print_times) write(error_unit,*) 'Time tridiag_complex :',ttt1-ttt0
time_evp_fwd = ttt1-ttt0
ttt0 = MPI_Wtime()
call solve_tridi(na, nev, ev, e, q_real, l_rows, nblk, mpi_comm_rows, &
call solve_tridi(na, nev, ev, e, q_real, l_rows, nblk, matrixCols, mpi_comm_rows, &
mpi_comm_cols, wantDebug, success)
if (.not.(success)) return
......@@ -349,7 +352,7 @@ function solve_evp_complex(na, nev, a, lda, ev, q, ldq, nblk, mpi_comm_rows, mpi
ttt0 = MPI_Wtime()
q(1:l_rows,1:l_cols_nev) = q_real(1:l_rows,1:l_cols_nev)
call trans_ev_complex(na, nev, a, lda, tau, q, ldq, nblk, mpi_comm_rows, mpi_comm_cols)
call trans_ev_complex(na, nev, a, lda, tau, q, ldq, nblk, matrixCols, mpi_comm_rows, mpi_comm_cols)
ttt1 = MPI_Wtime()
if(my_prow==0 .and. my_pcol==0 .and. elpa_print_times) write(error_unit,*) 'Time trans_ev_complex:',ttt1-ttt0
time_evp_back = ttt1-ttt0
......@@ -362,9 +365,19 @@ function solve_evp_complex(na, nev, a, lda, ev, q, ldq, nblk, mpi_comm_rows, mpi
end function solve_evp_complex
#define DATATYPE REAL
#define BYTESIZE 8
#define REALCASE 1
#include "elpa_transpose_vectors.X90"
#include "elpa_reduce_add_vectors.X90"
#undef DATATYPE
#undef BYTESIZE
#undef REALCASE
!-------------------------------------------------------------------------------
subroutine tridiag_real(na, a, lda, nblk, mpi_comm_rows, mpi_comm_cols, d, e, tau)
subroutine tridiag_real(na, a, lda, nblk, matrixCols, mpi_comm_rows, mpi_comm_cols, d, e, tau)
!-------------------------------------------------------------------------------
! tridiag_real: Reduces a distributed symmetric matrix to tridiagonal form
......@@ -374,12 +387,13 @@ subroutine tridiag_real(na, a, lda, nblk, mpi_comm_rows, mpi_comm_cols, d, e, ta
!
! na Order of matrix
!
! a(lda,*) Distributed matrix which should be reduced.
! a(lda,matrixCols) Distributed matrix which should be reduced.
! Distribution is like in Scalapack.
! Opposed to PDSYTRD, a(:,:) must be set completely (upper and lower half)
! a(:,:) is overwritten on exit with the Householder vectors
!
! lda Leading dimension of a
! matrixCols local columns of matrix
!
! nblk blocksize of cyclic distribution, must be the same in both directions!
!
......@@ -399,8 +413,8 @@ subroutine tridiag_real(na, a, lda, nblk, mpi_comm_rows, mpi_comm_cols, d, e, ta
#endif
implicit none
integer na, lda, nblk, mpi_comm_rows, mpi_comm_cols
real*8 a(lda,*), d(na), e(na), tau(na)
integer na, lda, nblk, matrixCols, mpi_comm_rows, mpi_comm_cols
real*8 a(lda,matrixCols), d(na), e(na), tau(na)
integer, parameter :: max_stored_rows = 32
......@@ -497,8 +511,8 @@ subroutine tridiag_real(na, a, lda, nblk, mpi_comm_rows, mpi_comm_cols, d, e, ta
vr(1:l_rows) = a(1:l_rows,l_cols+1)
if(nstor>0 .and. l_rows>0) then
call DGEMV('N',l_rows,2*nstor,1.d0,vur,ubound(vur,1), &
uvc(l_cols+1,1),ubound(uvc,1),1.d0,vr,1)
call DGEMV('N',l_rows,2*nstor,1.d0,vur,ubound(vur,dim=1), &
uvc(l_cols+1,1),ubound(uvc,dim=1),1.d0,vr,1)
endif
if(my_prow==prow(istep-1, nblk, np_rows)) then
......@@ -537,9 +551,9 @@ subroutine tridiag_real(na, a, lda, nblk, mpi_comm_rows, mpi_comm_cols, d, e, ta
! Transpose Householder vector vr -> vc
call elpa_transpose_vectors (vr, ubound(vr,1), mpi_comm_rows, &
vc, ubound(vc,1), mpi_comm_cols, &
1, istep-1, 1, nblk)
call elpa_transpose_vectors_real (vr, ubound(vr,dim=1), mpi_comm_rows, &
vc, ubound(vc,dim=1), mpi_comm_cols, &
1, istep-1, 1, nblk)
! Calculate u = (A + VU**T + UV**T)*v
......@@ -589,7 +603,7 @@ subroutine tridiag_real(na, a, lda, nblk, mpi_comm_rows, mpi_comm_cols, d, e, ta
enddo
enddo
#ifdef WITH_OPENMP
!$OMP END PARALLEL
!$OMP END PARALLEL
#ifdef HAVE_DETAILED_TIMINGS
call timer%stop("OpenMP parallel")
#endif
......@@ -600,8 +614,8 @@ subroutine tridiag_real(na, a, lda, nblk, mpi_comm_rows, mpi_comm_cols, d, e, ta
enddo
#endif
if(nstor>0) then
call DGEMV('T',l_rows,2*nstor,1.d0,vur,ubound(vur,1),vr,1,0.d0,aux,1)
call DGEMV('N',l_cols,2*nstor,1.d0,uvc,ubound(uvc,1),aux,1,1.d0,uc,1)
call DGEMV('T',l_rows,2*nstor,1.d0,vur,ubound(vur,dim=1),vr,1,0.d0,aux,1)
call DGEMV('N',l_cols,2*nstor,1.d0,uvc,ubound(uvc,dim=1),aux,1,1.d0,uc,1)
endif
endif
......@@ -612,8 +626,8 @@ subroutine tridiag_real(na, a, lda, nblk, mpi_comm_rows, mpi_comm_cols, d, e, ta
! global tile size is smaller than the global remaining matrix
if(tile_size < istep-1) then
call elpa_reduce_add_vectors (ur, ubound(ur,1), mpi_comm_rows, &
uc, ubound(uc,1), mpi_comm_cols, &
call elpa_reduce_add_vectors_REAL (ur, ubound(ur,dim=1), mpi_comm_rows, &
uc, ubound(uc,dim=1), mpi_comm_cols, &
istep-1, 1, nblk)
endif
......@@ -624,9 +638,9 @@ subroutine tridiag_real(na, a, lda, nblk, mpi_comm_rows, mpi_comm_cols, d, e, ta
call mpi_allreduce(tmp,uc,l_cols,MPI_REAL8,MPI_SUM,mpi_comm_rows,mpierr)
endif
call elpa_transpose_vectors (uc, ubound(uc,1), mpi_comm_cols, &
ur, ubound(ur,1), mpi_comm_rows, &
1, istep-1, 1, nblk)
call elpa_transpose_vectors_real (uc, ubound(uc,dim=1), mpi_comm_cols, &
ur, ubound(ur,dim=1), mpi_comm_rows, &
1, istep-1, 1, nblk)
! calculate u**T * v (same as v**T * (A + VU**T + UV**T) * v )
......@@ -659,7 +673,7 @@ subroutine tridiag_real(na, a, lda, nblk, mpi_comm_rows, mpi_comm_cols, d, e, ta
lre = min(l_rows,(i+1)*l_rows_tile)
if(lce<lcs .or. lre<lrs) cycle
call dgemm('N','T',lre-lrs+1,lce-lcs+1,2*nstor,1.d0, &
vur(lrs,1),ubound(vur,1),uvc(lcs,1),ubound(uvc,1), &
vur(lrs,1),ubound(vur,dim=1),uvc(lcs,1),ubound(uvc,dim=1), &
1.d0,a(lrs,lcs),lda)
enddo
......@@ -702,7 +716,7 @@ end subroutine tridiag_real
!-------------------------------------------------------------------------------
subroutine trans_ev_real(na, nqc, a, lda, tau, q, ldq, nblk, mpi_comm_rows, mpi_comm_cols)
subroutine trans_ev_real(na, nqc, a, lda, tau, q, ldq, nblk, matrixCols, mpi_comm_rows, mpi_comm_cols)
!-------------------------------------------------------------------------------
! trans_ev_real: Transforms the eigenvectors of a tridiagonal matrix back
......@@ -715,10 +729,11 @@ subroutine trans_ev_real(na, nqc, a, lda, tau, q, ldq, nblk, mpi_comm_rows, mpi_
!
! nqc Number of columns of matrix q
!
! a(lda,*) Matrix containing the Householder vectors (i.e. matrix a after tridiag_real)
! a(lda,matrixCols) Matrix containing the Householder vectors (i.e. matrix a after tridiag_real)
! Distribution is like in Scalapack.
!
! lda Leading dimension of a
! matrixCols local columns of matrix a and q
!
! tau(na) Factors of the Householder vectors
!
......@@ -740,8 +755,8 @@ subroutine trans_ev_real(na, nqc, a, lda, tau, q, ldq, nblk, mpi_comm_rows, mpi_
#endif
implicit none
integer na, nqc, lda, ldq, nblk, mpi_comm_rows, mpi_comm_cols
real*8 a(lda,*), q(ldq,*), tau(na)
integer na, nqc, lda, ldq, nblk, matrixCols, mpi_comm_rows, mpi_comm_cols
real*8 a(lda,matrixCols), q(ldq,matrixCols), tau(na)
integer :: max_stored_rows
......@@ -832,7 +847,7 @@ subroutine trans_ev_real(na, nqc, a, lda, tau, q, ldq, nblk, mpi_comm_rows, mpi_
tmat = 0
if(l_rows>0) &
call dsyrk('U','T',nstor,l_rows,1.d0,hvm,ubound(hvm,1),0.d0,tmat,max_stored_rows)
call dsyrk('U','T',nstor,l_rows,1.d0,hvm,ubound(hvm,dim=1),0.d0,tmat,max_stored_rows)
nc = 0
do n=1,nstor-1
......@@ -856,7 +871,7 @@ subroutine trans_ev_real(na, nqc, a, lda, tau, q, ldq, nblk, mpi_comm_rows, mpi_
! Q = Q - V * T * V**T * Q
if(l_rows>0) then
call dgemm('T','N',nstor,l_cols,l_rows,1.d0,hvm,ubound(hvm,1), &
call dgemm('T','N',nstor,l_cols,l_rows,1.d0,hvm,ubound(hvm,dim=1), &
q,ldq,0.d0,tmp1,nstor)
else
tmp1(1:l_cols*nstor) = 0
......@@ -864,7 +879,7 @@ subroutine trans_ev_real(na, nqc, a, lda, tau, q, ldq, nblk, mpi_comm_rows, mpi_
call mpi_allreduce(tmp1,tmp2,nstor*l_cols,MPI_REAL8,MPI_SUM,mpi_comm_rows,mpierr)
if(l_rows>0) then
call dtrmm('L','L','N','N',nstor,l_cols,1.0d0,tmat,max_stored_rows,tmp2,nstor)
call dgemm('N','N',l_rows,l_cols,nstor,-1.d0,hvm,ubound(hvm,1), &
call dgemm('N','N',l_rows,l_cols,nstor,-1.d0,hvm,ubound(hvm,dim=1), &
tmp2,nstor,1.d0,q,ldq)
endif
nstor = 0
......@@ -1071,7 +1086,7 @@ subroutine mult_at_b_real(uplo_a, uplo_c, na, ncb, a, lda, b, ldb, nblk, mpi_com
if(lcs<=lce) then
allocate(tmp1(nstor,lcs:lce),tmp2(nstor,lcs:lce))
if(lrs<=lre) then
call dgemm('T','N',nstor,lce-lcs+1,lre-lrs+1,1.d0,aux_mat(lrs,1),ubound(aux_mat,1), &
call dgemm('T','N',nstor,lce-lcs+1,lre-lrs+1,1.d0,aux_mat(lrs,1),ubound(aux_mat,dim=1), &
b(lrs,lcs),ldb,0.d0,tmp1,nstor)
else
tmp1 = 0
......@@ -1102,7 +1117,17 @@ end subroutine mult_at_b_real
!-------------------------------------------------------------------------------
subroutine tridiag_complex(na, a, lda, nblk, mpi_comm_rows, mpi_comm_cols, d, e, tau)
#define DATATYPE COMPLEX
#define BYTESIZE 16
#define COMPLEXCASE 1
#include "elpa_transpose_vectors.X90"
#include "elpa_reduce_add_vectors.X90"
#undef DATATYPE
#undef BYTESIZE
#undef COMPLEXCASE
subroutine tridiag_complex(na, a, lda, nblk, matrixCols, mpi_comm_rows, mpi_comm_cols, d, e, tau)
!-------------------------------------------------------------------------------
! tridiag_complex: Reduces a distributed hermitian matrix to tridiagonal form
......@@ -1112,12 +1137,13 @@ subroutine tridiag_complex(na, a, lda, nblk, mpi_comm_rows, mpi_comm_cols, d, e,
!
! na Order of matrix
!
! a(lda,*) Distributed matrix which should be reduced.
! a(lda,matrixCols) Distributed matrix which should be reduced.
! Distribution is like in Scalapack.
! Opposed to PZHETRD, a(:,:) must be set completely (upper and lower half)
! a(:,:) is overwritten on exit with the Householder vectors
!
! lda Leading dimension of a
! matrixCols local columns of matrix a
!
! nblk blocksize of cyclic distribution, must be the same in both directions!
!
......@@ -1137,8 +1163,8 @@ subroutine tridiag_complex(na, a, lda, nblk, mpi_comm_rows, mpi_comm_cols, d, e,
#endif
implicit none
integer na, lda, nblk, mpi_comm_rows, mpi_comm_cols
complex*16 a(lda,*), tau(na)
integer na, lda, nblk, matrixCols, mpi_comm_rows, mpi_comm_cols
complex*16 a(lda,matrixCols), tau(na)
real*8 d(na), e(na)
integer, parameter :: max_stored_rows = 32
......@@ -1241,7 +1267,7 @@ subroutine tridiag_complex(na, a, lda, nblk, mpi_comm_rows, mpi_comm_cols, d, e,
vr(1:l_rows) = a(1:l_rows,l_cols+1)
if(nstor>0 .and. l_rows>0) then
aux(1:2*nstor) = conjg(uvc(l_cols+1,1:2*nstor))
call ZGEMV('N',l_rows,2*nstor,CONE,vur,ubound(vur,1), &
call ZGEMV('N',l_rows,2*nstor,CONE,vur,ubound(vur,dim=1), &
aux,1,CONE,vr,1)
endif
......@@ -1281,10 +1307,13 @@ subroutine tridiag_complex(na, a, lda, nblk, mpi_comm_rows, mpi_comm_cols, d, e,
! Transpose Householder vector vr -> vc
call elpa_transpose_vectors (vr, 2*ubound(vr,1), mpi_comm_rows, &
vc, 2*ubound(vc,1), mpi_comm_cols, &
1, 2*(istep-1), 1, 2*nblk)
! call elpa_transpose_vectors (vr, 2*ubound(vr,dim=1), mpi_comm_rows, &
! vc, 2*ubound(vc,dim=1), mpi_comm_cols, &
! 1, 2*(istep-1), 1, 2*nblk)
call elpa_transpose_vectors_complex (vr, ubound(vr,dim=1), mpi_comm_rows, &
vc, ubound(vc,dim=1), mpi_comm_cols, &
1, (istep-1), 1, nblk)
! Calculate u = (A + VU**T + UV**T)*v
! For cache efficiency, we use only the upper half of the matrix tiles for this,
......@@ -1345,8 +1374,8 @@ subroutine tridiag_complex(na, a, lda, nblk, mpi_comm_rows, mpi_comm_cols, d, e,
#endif
if(nstor>0) then
call ZGEMV('C',l_rows,2*nstor,CONE,vur,ubound(vur,1),vr,1,CZERO,aux,1)
call ZGEMV('N',l_cols,2*nstor,CONE,uvc,ubound(uvc,1),aux,1,CONE,uc,1)
call ZGEMV('C',l_rows,2*nstor,CONE,vur,ubound(vur,dim=1),vr,1,CZERO,aux,1)
call ZGEMV('N',l_cols,2*nstor,CONE,uvc,ubound(uvc,dim=1),aux,1,CONE,uc,1)
endif
endif
......@@ -1357,9 +1386,9 @@ subroutine tridiag_complex(na, a, lda, nblk, mpi_comm_rows, mpi_comm_cols, d, e,
! global tile size is smaller than the global remaining matrix
if(tile_size < istep-1) then
call elpa_reduce_add_vectors (ur, 2*ubound(ur,1), mpi_comm_rows, &
uc, 2*ubound(uc,1), mpi_comm_cols, &
2*(istep-1), 1, 2*nblk)
call elpa_reduce_add_vectors_COMPLEX (ur, ubound(ur,dim=1), mpi_comm_rows, &
uc, ubound(uc,dim=1), mpi_comm_cols, &
(istep-1), 1, nblk)
endif
! Sum up all the uc(:) parts, transpose uc -> ur
......@@ -1369,9 +1398,15 @@ subroutine tridiag_complex(na, a, lda, nblk, mpi_comm_rows, mpi_comm_cols, d, e,
call mpi_allreduce(tmp,uc,l_cols,MPI_DOUBLE_COMPLEX,MPI_SUM,mpi_comm_rows,mpierr)
endif
call elpa_transpose_vectors (uc, 2*ubound(uc,1), mpi_comm_cols, &
ur, 2*ubound(ur,1), mpi_comm_rows, &
1, 2*(istep-1), 1, 2*nblk)
! call elpa_transpose_vectors (uc, 2*ubound(uc,dim=1), mpi_comm_cols, &
! ur, 2*ubound(ur,dim=1), mpi_comm_rows, &
! 1, 2*(istep-1), 1, 2*nblk)
call elpa_transpose_vectors_complex (uc, ubound(uc,dim=1), mpi_comm_cols, &
ur, ubound(ur,dim=1), mpi_comm_rows, &
1, (istep-1), 1, nblk)
! calculate u**T * v (same as v**T * (A + VU**T + UV**T) * v )
......@@ -1404,7 +1439,7 @@ subroutine tridiag_complex(na, a, lda, nblk, mpi_comm_rows, mpi_comm_cols, d, e,
lre = min(l_rows,(i+1)*l_rows_tile)
if(lce<lcs .or. lre<lrs) cycle
call ZGEMM('N','C',lre-lrs+1,lce-lcs+1,2*nstor,CONE, &
vur(lrs,1),ubound(vur,1),uvc(lcs,1),ubound(uvc,1), &
vur(lrs,1),ubound(vur,dim=1),uvc(lcs,1),ubound(uvc,dim=1), &
CONE,a(lrs,lcs),lda)
enddo
......@@ -1458,7 +1493,7 @@ end subroutine tridiag_complex
!-------------------------------------------------------------------------------
subroutine trans_ev_complex(na, nqc, a, lda, tau, q, ldq, nblk, mpi_comm_rows, mpi_comm_cols)
subroutine trans_ev_complex(na, nqc, a, lda, tau, q, ldq, nblk, matrixCols, mpi_comm_rows, mpi_comm_cols)
!-------------------------------------------------------------------------------
! trans_ev_complex: Transforms the eigenvectors of a tridiagonal matrix back
......@@ -1471,7 +1506,7 @@ subroutine trans_ev_complex(na, nqc, a, lda, tau, q, ldq, nblk, mpi_comm_rows, m
!
! nqc Number of columns of matrix q
!
! a(lda,*) Matrix containing the Householder vectors (i.e. matrix a after tridiag_complex)
! a(lda,matrixCols) Matrix containing the Householder vectors (i.e. matrix a after tridiag_complex)
! Distribution is like in Scalapack.
!
! lda Leading dimension of a
......@@ -1496,8 +1531,8 @@ subroutine trans_ev_complex(na, nqc, a, lda, tau, q, ldq, nblk, mpi_comm_rows, m
#endif
implicit none
integer na, nqc, lda, ldq, nblk, mpi_comm_rows, mpi_comm_cols
complex*16 a(lda,*), q(ldq,*), tau(na)
integer na, nqc, lda, ldq, nblk, matrixCols, mpi_comm_rows, mpi_comm_cols
complex*16 a(lda,matrixCols), q(ldq,matrixCols), tau(na)
integer :: max_stored_rows
......@@ -1594,7 +1629,7 @@ subroutine trans_ev_complex(na, nqc, a, lda, tau, q, ldq, nblk, mpi_comm_rows, m
tmat = 0
if(l_rows>0) &
call zherk('U','C',nstor,l_rows,CONE,hvm,ubound(hvm,1),CZERO,tmat,max_stored_rows)
call zherk('U','C',nstor,l_rows,CONE,hvm,ubound(hvm,dim=1),CZERO,tmat,max_stored_rows)
nc = 0
do n=1,nstor-1
......@@ -1618,7 +1653,7 @@ subroutine trans_ev_complex(na, nqc, a, lda, tau, q, ldq, nblk, mpi_comm_rows, m
! Q = Q - V * T * V**T * Q
if(l_rows>0) then
call zgemm('C','N',nstor,l_cols,l_rows,CONE,hvm,ubound(hvm,1), &
call zgemm('C','N',nstor,l_cols,l_rows,CONE,hvm,ubound(hvm,dim=1), &
q,ldq,CZERO,tmp1,nstor)
else
tmp1(1:l_cols*nstor) = 0
......@@ -1626,7 +1661,7 @@ subroutine trans_ev_complex(na, nqc, a, lda, tau, q, ldq, nblk, mpi_comm_rows, m
call mpi_allreduce(tmp1,tmp2,nstor*l_cols,MPI_DOUBLE_COMPLEX,MPI_SUM,mpi_comm_rows,mpierr)
if(l_rows>0) then
call ztrmm('L','L','N','N',nstor,l_cols,CONE,tmat,max_stored_rows,tmp2,nstor)
call zgemm('N','N',l_rows,l_cols,nstor,-CONE,hvm,ubound(hvm,1), &
call zgemm('N','N',l_rows,l_cols,nstor,-CONE,hvm,ubound(hvm,dim=1), &
tmp2,nstor,CONE,q,ldq)
endif
nstor = 0
......@@ -1833,7 +1868,7 @@ subroutine mult_ah_b_complex(uplo_a, uplo_c, na, ncb, a, lda, b, ldb, nblk, mpi_
if(lcs<=lce) then
allocate(tmp1(nstor,lcs:lce),tmp2(nstor,lcs:lce))
if(lrs<=lre) then
call zgemm('C','N',nstor,lce-lcs+1,lre-lrs+1,(1.d0,0.d0),aux_mat(lrs,1),ubound(aux_mat,1), &
call zgemm('C','N',nstor,lce-lcs+1,lre-lrs+1,(1.d0,0.d0),aux_mat(lrs,1),ubound(aux_mat,dim=1), &
b(lrs,lcs),ldb,(0.d0,0.d0),tmp1,nstor)
else
tmp1 = 0
......@@ -1864,14 +1899,14 @@ end subroutine mult_ah_b_complex
!-------------------------------------------------------------------------------
subroutine solve_tridi( na, nev, d, e, q, ldq, nblk, mpi_comm_rows, mpi_comm_cols, wantDebug, success )
subroutine solve_tridi( na, nev, d, e, q, ldq, nblk, matrixCols, mpi_comm_rows, mpi_comm_cols, wantDebug, success )
#ifdef HAVE_DETAILED_TIMINGS
use timings
#endif
implicit none
integer na, nev, ldq, nblk, mpi_comm_rows, mpi_comm_cols
real*8 d(na), e(na), q(ldq,*)
integer na, nev, ldq, nblk, matrixCols, mpi_comm_rows, mpi_comm_cols
real*8 d(na), e(na), q(ldq,matrixCols)
integer i, j, n, np, nc, nev1, l_cols, l_rows
integer my_prow, my_pcol, np_rows, np_cols, mpierr
......@@ -1939,7 +1974,7 @@ subroutine solve_tridi( na, nev, d, e, q, ldq, nblk, mpi_comm_rows, mpi_comm_col
nev1 = MIN(nev,l_cols)
endif
call solve_tridi_col(l_cols, nev1, nc, d(nc+1), e(nc+1), q, ldq, nblk, &
mpi_comm_rows, wantDebug, success)
matrixCols, mpi_comm_rows, wantDebug, success)
if (.not.(success)) then
#ifdef HAVE_DETAILED_TIMINGS
call timer%stop("solve_tridi")
......@@ -2068,7 +2103,7 @@ recursive subroutine merge_recursive(np_off, nprocs, wantDebug, success)
! p_col_bc is set so that only nev eigenvalues are calculated
call merge_systems(nlen, nmid, d(noff+1), e(noff+nmid), q, ldq, noff, &
nblk, mpi_comm_rows, mpi_comm_cols, l_col, p_col, &
nblk, matrixCols, mpi_comm_rows, mpi_comm_cols, l_col, p_col, &
l_col_bc, p_col_bc, np_off, nprocs, wantDebug, success )
if (.not.(success)) return
else
......@@ -2076,7 +2111,7 @@ recursive subroutine merge_recursive(np_off, nprocs, wantDebug, success)
! Not last merge, leave dense column distribution
call merge_systems(nlen, nmid, d(noff+1), e(noff+nmid), q, ldq, noff, &
nblk, mpi_comm_rows, mpi_comm_cols, l_col(noff+1), p_col(noff+1), &
nblk, matrixCols, mpi_comm_rows, mpi_comm_cols, l_col(noff+1), p_col(noff+1), &
l_col(noff+1), p_col(noff+1), np_off, nprocs, wantDebug, success )
if (.not.(success)) return
endif
......@@ -2087,7 +2122,7 @@ end subroutine solve_tridi
!-------------------------------------------------------------------------------
subroutine solve_tridi_col( na, nev, nqoff, d, e, q, ldq, nblk, mpi_comm_rows, wantDebug, success )
subroutine solve_tridi_col( na, nev, nqoff, d, e, q, ldq, nblk, matrixCols, mpi_comm_rows, wantDebug, success )
! Solves the symmetric, tridiagonal eigenvalue problem on one processor column
! with the divide and conquer method.
......@@ -2097,8 +2132,8 @@ subroutine solve_tridi_col( na, nev, nqoff, d, e, q, ldq, nblk, mpi_comm_rows, w
#endif
implicit none
integer :: na, nev, nqoff, ldq, nblk, mpi_comm_rows
real*8 :: d(na), e(na), q(ldq,*)
integer :: na, nev, nqoff, ldq, nblk, matrixCols, mpi_comm_rows
real*8 :: d(na), e(na), q(ldq,matrixCols)
integer, parameter :: min_submatrix_size = 16 ! Minimum size of the submatrices to be used
......@@ -2172,7 +2207,7 @@ subroutine solve_tridi_col( na, nev, nqoff, d, e, q, ldq, nblk, mpi_comm_rows, w
nlen = limits(n+1)-noff ! Size of subproblem
call solve_tridi_single(nlen,d(noff+1),e(noff+1), &
q(nqoff+noff+1,noff+1),ubound(q,1), wantDebug, success)
q(nqoff+noff+1,noff+1),ubound(q,dim=1), wantDebug, success)
if (.not.(success)) return
enddo
......@@ -2192,7 +2227,7 @@ subroutine solve_tridi_col( na, nev, nqoff, d, e, q, ldq, nblk, mpi_comm_rows, w
nlen = limits(my_prow+1)-noff ! Size of subproblem
call solve_tridi_single(nlen,d(noff+1),e(noff+1),qmat1, &
ubound(qmat1,1), wantDebug, success)
ubound(qmat1,dim=1), wantDebug, success)
if (.not.(success)) return
endif
......@@ -2245,7 +2280,7 @@ subroutine solve_tridi_col( na, nev, nqoff, d, e, q, ldq, nblk, mpi_comm_rows, w
endif
call merge_systems(nlen, nmid, d(noff+1), e(noff+nmid), q, ldq, nqoff+noff, nblk, &
mpi_comm_rows, mpi_comm_self, l_col(noff+1), p_col_i(noff+1), &
matrixCols, mpi_comm_rows, mpi_comm_self, l_col(noff+1), p_col_i(noff+1), &
l_col(noff+1), p_col_o(noff+1), 0, 1, wantDebug, success)
if (.not.(success)) return
......@@ -2364,17 +2399,17 @@ end subroutine solve_tridi_single