Skip to content

GitLab

Commit f059c6e3 authored by Andreas Marek's avatar Andreas Marek
Browse files

Remove assumed size arrays from elpa2 

This commit is not ABI compatible
parent b48cf00a
Hide whitespace changes
Inline Side-by-side
src/elpa2.F90
View file @ f059c6e3
......@@ -126,16 +126,17 @@ function solve_evp_real_2stage(na, nev, a, lda, ev, q, ldq, nblk, &
!
! nev Number of eigenvalues needed
!
! 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).
!
! lda Leading dimension of a
! matrixCols local columns of matrix a and q
!
! 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.
......@@ -264,7 +265,7 @@ function solve_evp_real_2stage(na, nev, a, lda, ev, q, ldq, nblk, &
ttt0 = MPI_Wtime()
ttts = ttt0
call bandred_real(na, a, lda, nblk, nbw, mpi_comm_rows, mpi_comm_cols, &
call bandred_real(na, a, lda, nblk, nbw, matrixCols, mpi_comm_rows, mpi_comm_cols, &
tmat, wantDebug, success, useQRActual)
if (.not.(success)) return
ttt1 = MPI_Wtime()
......@@ -276,7 +277,7 @@ function solve_evp_real_2stage(na, nev, a, lda, ev, q, ldq, nblk, &
allocate(e(na))
ttt0 = MPI_Wtime()
call tridiag_band_real(na, nbw, nblk, a, lda, ev, e, mpi_comm_rows, &
call tridiag_band_real(na, nbw, nblk, a, lda, ev, e, matrixCols, mpi_comm_rows, &
mpi_comm_cols, mpi_comm_all)
ttt1 = MPI_Wtime()
if (my_prow==0 .and. my_pcol==0 .and. elpa_print_times) &
......@@ -306,7 +307,7 @@ function solve_evp_real_2stage(na, nev, a, lda, ev, q, ldq, nblk, &
! Backtransform stage 1
ttt0 = MPI_Wtime()
call trans_ev_tridi_to_band_real(na, nev, nblk, nbw, q, ldq, mpi_comm_rows, &
call trans_ev_tridi_to_band_real(na, nev, nblk, nbw, q, ldq, matrixCols, mpi_comm_rows, &
mpi_comm_cols, wantDebug, success, THIS_REAL_ELPA_KERNEL)
if (.not.(success)) return
ttt1 = MPI_Wtime()
......@@ -319,7 +320,7 @@ function solve_evp_real_2stage(na, nev, a, lda, ev, q, ldq, nblk, &
! Backtransform stage 2
ttt0 = MPI_Wtime()
call trans_ev_band_to_full_real(na, nev, nblk, nbw, a, lda, tmat, q, ldq, mpi_comm_rows, &
call trans_ev_band_to_full_real(na, nev, nblk, nbw, a, lda, tmat, q, ldq, matrixCols, mpi_comm_rows, &
mpi_comm_cols, useQRActual)
ttt1 = MPI_Wtime()
if (my_prow==0 .and. my_pcol==0 .and. elpa_print_times) &
......@@ -351,16 +352,17 @@ function solve_evp_complex_2stage(na, nev, a, lda, ev, q, ldq, nblk, &
!
! nev Number of eigenvalues needed
!
! 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).
!
! lda Leading dimension of a
! matrixCols local columns of matrix a and q
!
! 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.
......@@ -458,7 +460,7 @@ function solve_evp_complex_2stage(na, nev, a, lda, ev, q, ldq, nblk, &
ttt0 = MPI_Wtime()
ttts = ttt0
call bandred_complex(na, a, lda, nblk, nbw, mpi_comm_rows, mpi_comm_cols, &
call bandred_complex(na, a, lda, nblk, nbw, matrixCols, mpi_comm_rows, mpi_comm_cols, &
tmat, wantDebug, success)
if (.not.(success)) then
#ifdef HAVE_DETAILED_TIMINGS
......@@ -475,7 +477,7 @@ function solve_evp_complex_2stage(na, nev, a, lda, ev, q, ldq, nblk, &
allocate(e(na))
ttt0 = MPI_Wtime()
call tridiag_band_complex(na, nbw, nblk, a, lda, ev, e, mpi_comm_rows, mpi_comm_cols, mpi_comm_all)
call tridiag_band_complex(na, nbw, nblk, a, lda, ev, e, matrixCols, mpi_comm_rows, mpi_comm_cols, mpi_comm_all)
ttt1 = MPI_Wtime()
if (my_prow==0 .and. my_pcol==0 .and. elpa_print_times) &
write(error_unit,*) 'Time tridiag_band_complex :',ttt1-ttt0
......@@ -513,7 +515,7 @@ function solve_evp_complex_2stage(na, nev, a, lda, ev, q, ldq, nblk, &
ttt0 = MPI_Wtime()
call trans_ev_tridi_to_band_complex(na, nev, nblk, nbw, q, ldq, &
mpi_comm_rows, mpi_comm_cols,&
matrixCols, mpi_comm_rows, mpi_comm_cols,&
wantDebug, success,THIS_COMPLEX_ELPA_KERNEL)
if (.not.(success)) return
ttt1 = MPI_Wtime()
......@@ -526,7 +528,7 @@ function solve_evp_complex_2stage(na, nev, a, lda, ev, q, ldq, nblk, &
! Backtransform stage 2
ttt0 = MPI_Wtime()
call trans_ev_band_to_full_complex(na, nev, nblk, nbw, a, lda, tmat, q, ldq, mpi_comm_rows, mpi_comm_cols)
call trans_ev_band_to_full_complex(na, nev, nblk, nbw, a, lda, tmat, q, ldq, 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_band_to_full_complex :',ttt1-ttt0
......@@ -543,7 +545,7 @@ end function solve_evp_complex_2stage
!-------------------------------------------------------------------------------
subroutine bandred_real(na, a, lda, nblk, nbw, mpi_comm_rows, mpi_comm_cols, &
subroutine bandred_real(na, a, lda, nblk, nbw, matrixCols, mpi_comm_rows, mpi_comm_cols, &
tmat, wantDebug, success, useQR)
!-------------------------------------------------------------------------------
......@@ -553,13 +555,14 @@ subroutine bandred_real(na, a, lda, nblk, nbw, mpi_comm_rows, mpi_comm_cols, &
!
! 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 Scalapack, a(:,:) must be set completely (upper and lower half)
! a(:,:) is overwritten on exit with the band and the Householder vectors
! in the upper half.
!
! lda Leading dimension of a
! matrixCols local columns of matrix a
!
! nblk blocksize of cyclic distribution, must be the same in both directions!
!
......@@ -577,9 +580,9 @@ subroutine bandred_real(na, a, lda, nblk, nbw, mpi_comm_rows, mpi_comm_cols, &
use timings
#endif
implicit none
integer :: na, lda, nblk, nbw, mpi_comm_rows, mpi_comm_cols
real*8 :: a(lda,*), tmat(nbw,nbw,*)
integer :: na, lda, nblk, nbw, matrixCols, mpi_comm_rows, mpi_comm_cols
real*8 :: a(lda,matrixCols), tmat(nbw,nbw,*)
integer :: my_prow, my_pcol, np_rows, np_cols, mpierr
integer :: l_cols, l_rows
......@@ -776,7 +779,7 @@ 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,dim=1),0.d0,vav,ubound(vav,dim=1))
call symm_matrix_allreduce(n_cols,vav,ubound(vav,dim=1),mpi_comm_rows)
call symm_matrix_allreduce(n_cols,vav, nbw, nbw,mpi_comm_rows)
! Calculate triangular matrix T for block Householder Transformation
......@@ -847,7 +850,7 @@ subroutine bandred_real(na, a, lda, nblk, nbw, mpi_comm_rows, mpi_comm_cols, &
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,dim=1),mpi_comm_cols)
call symm_matrix_allreduce(n_cols,vav, nbw, nbw ,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,dim=1),vav,ubound(vav,dim=1),1.d0,umc,ubound(umc,dim=1))
......@@ -888,7 +891,7 @@ end subroutine bandred_real
!-------------------------------------------------------------------------------
subroutine symm_matrix_allreduce(n,a,lda,comm)
subroutine symm_matrix_allreduce(n,a,lda,ldb,comm)
!-------------------------------------------------------------------------------
! symm_matrix_allreduce: Does an mpi_allreduce for a symmetric matrix A.
......@@ -899,8 +902,8 @@ subroutine symm_matrix_allreduce(n,a,lda,comm)
use timings
#endif
implicit none
integer :: n, lda, comm
real*8 :: a(lda,*)
integer :: n, lda, ldb, comm
real*8 :: a(lda,ldb)
integer :: i, nc, mpierr
real*8 :: h1(n*n), h2(n*n)
......@@ -932,7 +935,7 @@ end subroutine symm_matrix_allreduce
!-------------------------------------------------------------------------------
subroutine trans_ev_band_to_full_real(na, nqc, nblk, nbw, a, lda, tmat, q, ldq, mpi_comm_rows, &
subroutine trans_ev_band_to_full_real(na, nqc, nblk, nbw, a, lda, tmat, q, ldq, matrixCols, mpi_comm_rows, &
mpi_comm_cols, useQR)
......@@ -950,10 +953,11 @@ subroutine trans_ev_band_to_full_real(na, nqc, nblk, nbw, a, lda, tmat, q, ldq,
!
! nbw semi bandwith
!
! a(lda,*) Matrix containing the Householder vectors (i.e. matrix a after bandred_real)
! a(lda,matrixCols) Matrix containing the Householder vectors (i.e. matrix a after bandred_real)
! Distribution is like in Scalapack.
!
! lda Leading dimension of a
! matrixCols local columns of matrix a and q
!
! tmat(nbw,nbw,.) Factors returned by bandred_real
!
......@@ -973,8 +977,8 @@ subroutine trans_ev_band_to_full_real(na, nqc, nblk, nbw, a, lda, tmat, q, ldq,
#endif
implicit none
integer :: na, nqc, lda, ldq, nblk, nbw, mpi_comm_rows, mpi_comm_cols
real*8 :: a(lda,*), q(ldq,*), tmat(nbw, nbw, *)
integer :: na, nqc, lda, ldq, nblk, nbw, matrixCols, mpi_comm_rows, mpi_comm_cols
real*8 :: a(lda,matrixCols), q(ldq,matrixCols), tmat(nbw, nbw, *)
integer :: my_prow, my_pcol, np_rows, np_cols, mpierr
integer :: max_blocks_row, max_blocks_col, max_local_rows, &
......@@ -1178,7 +1182,7 @@ end subroutine trans_ev_band_to_full_real
! --------------------------------------------------------------------------------------------------
subroutine tridiag_band_real(na, nb, nblk, a, lda, d, e, mpi_comm_rows, mpi_comm_cols, mpi_comm)
subroutine tridiag_band_real(na, nb, nblk, a, lda, d, e, matrixCols, mpi_comm_rows, mpi_comm_cols, mpi_comm)
!-------------------------------------------------------------------------------
! tridiag_band_real:
......@@ -1209,8 +1213,8 @@ subroutine tridiag_band_real(na, nb, nblk, a, lda, d, e, mpi_comm_rows, mpi_comm
#endif
implicit none
integer, intent(in) :: na, nb, nblk, lda, mpi_comm_rows, mpi_comm_cols, mpi_comm
real*8, intent(in) :: a(lda,*)
integer, intent(in) :: na, nb, nblk, lda, matrixCols, mpi_comm_rows, mpi_comm_cols, mpi_comm
real*8, intent(in) :: a(lda,matrixCols)
real*8, intent(out) :: d(na), e(na) ! set only on PE 0
......@@ -1848,7 +1852,7 @@ subroutine tridiag_band_real(na, nb, nblk, a, lda, d, e, mpi_comm_rows, mpi_comm
! --------------------------------------------------------------------------------------------------
subroutine trans_ev_tridi_to_band_real(na, nev, nblk, nbw, q, ldq, &
subroutine trans_ev_tridi_to_band_real(na, nev, nblk, nbw, q, ldq, matrixCols, &
mpi_comm_rows, mpi_comm_cols, wantDebug, success, &
THIS_REAL_ELPA_KERNEL)
!-------------------------------------------------------------------------------
......@@ -1870,6 +1874,7 @@ subroutine trans_ev_tridi_to_band_real(na, nev, nblk, nbw, q, ldq, &
! Distribution is like in Scalapack.
!
! ldq Leading dimension of q
! matrixCols local columns of matrix q
!
! mpi_comm_rows
! mpi_comm_cols
......@@ -1882,8 +1887,8 @@ subroutine trans_ev_tridi_to_band_real(na, nev, nblk, nbw, q, ldq, &
implicit none
integer, intent(in) :: THIS_REAL_ELPA_KERNEL
integer, intent(in) :: na, nev, nblk, nbw, ldq, mpi_comm_rows, mpi_comm_cols
real*8 q(ldq,*)
integer, intent(in) :: na, nev, nblk, nbw, ldq, matrixCols, mpi_comm_rows, mpi_comm_cols
real*8 :: q(ldq,matrixCols)
integer np_rows, my_prow, np_cols, my_pcol
......@@ -3211,7 +3216,7 @@ end subroutine
!-------------------------------------------------------------------------------
subroutine bandred_complex(na, a, lda, nblk, nbw, mpi_comm_rows, mpi_comm_cols, tmat, wantDebug, success)
subroutine bandred_complex(na, a, lda, nblk, nbw, matrixCols, mpi_comm_rows, mpi_comm_cols, tmat, wantDebug, success)
!-------------------------------------------------------------------------------
! bandred_complex: Reduces a distributed hermitian matrix to band form
......@@ -3220,13 +3225,14 @@ subroutine bandred_complex(na, a, lda, nblk, nbw, mpi_comm_rows, mpi_comm_cols,
!
! 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 Scalapack, a(:,:) must be set completely (upper and lower half)
! a(:,:) is overwritten on exit with the band and the Householder vectors
! in the upper half.
!
! lda Leading dimension of a
! matrixCols local columns of matrix a
!
! nblk blocksize of cyclic distribution, must be the same in both directions!
!
......@@ -3245,8 +3251,8 @@ subroutine bandred_complex(na, a, lda, nblk, nbw, mpi_comm_rows, mpi_comm_cols,
#endif
implicit none
integer :: na, lda, nblk, nbw, mpi_comm_rows, mpi_comm_cols
complex*16 :: a(lda,*), tmat(nbw,nbw,*)
integer :: na, lda, nblk, nbw, matrixCols, mpi_comm_rows, mpi_comm_cols
complex*16 :: a(lda,matrixCols), tmat(nbw,nbw,*)
complex*16, parameter :: CZERO = (0.d0,0.d0), CONE = (1.d0,0.d0)
......@@ -3561,7 +3567,7 @@ end subroutine herm_matrix_allreduce
!-------------------------------------------------------------------------------
subroutine trans_ev_band_to_full_complex(na, nqc, nblk, nbw, a, lda, tmat, q, ldq, mpi_comm_rows, mpi_comm_cols)
subroutine trans_ev_band_to_full_complex(na, nqc, nblk, nbw, a, lda, tmat, q, ldq, matrixCols, mpi_comm_rows, mpi_comm_cols)
!-------------------------------------------------------------------------------
! trans_ev_band_to_full_complex:
......@@ -3577,10 +3583,11 @@ subroutine trans_ev_band_to_full_complex(na, nqc, nblk, nbw, a, lda, tmat, q, ld
!
! nbw semi bandwith
!
! a(lda,*) Matrix containing the Householder vectors (i.e. matrix a after bandred_complex)
! a(lda,matrixCols) Matrix containing the Householder vectors (i.e. matrix a after bandred_complex)
! Distribution is like in Scalapack.
!
! lda Leading dimension of a
! matrixCols local columns of matrix a and q
!
! tmat(nbw,nbw,.) Factors returned by bandred_complex
!
......@@ -3600,8 +3607,8 @@ subroutine trans_ev_band_to_full_complex(na, nqc, nblk, nbw, a, lda, tmat, q, ld
#endif
implicit none
integer :: na, nqc, lda, ldq, nblk, nbw, mpi_comm_rows, mpi_comm_cols
complex*16 :: a(lda,*), q(ldq,*), tmat(nbw, nbw, *)
integer :: na, nqc, lda, ldq, nblk, nbw, matrixCols, mpi_comm_rows, mpi_comm_cols
complex*16 :: a(lda,matrixCols), q(ldq,matrixCols), tmat(nbw, nbw, *)
complex*16, parameter :: CZERO = (0.d0,0.d0), CONE = (1.d0,0.d0)
......@@ -3706,7 +3713,7 @@ subroutine trans_ev_band_to_full_complex(na, nqc, nblk, nbw, a, lda, tmat, q, ld
!---------------------------------------------------------------------------------------------------
subroutine tridiag_band_complex(na, nb, nblk, a, lda, d, e, mpi_comm_rows, mpi_comm_cols, mpi_comm)
subroutine tridiag_band_complex(na, nb, nblk, a, lda, d, e, matrixCols, mpi_comm_rows, mpi_comm_cols, mpi_comm)
!-------------------------------------------------------------------------------
! tridiag_band_complex:
......@@ -3737,8 +3744,8 @@ subroutine tridiag_band_complex(na, nb, nblk, a, lda, d, e, mpi_comm_rows, mpi_c
#endif
implicit none
integer, intent(in) :: na, nb, nblk, lda, mpi_comm_rows, mpi_comm_cols, mpi_comm
complex*16, intent(in) :: a(lda,*)
integer, intent(in) :: na, nb, nblk, lda, matrixCols, mpi_comm_rows, mpi_comm_cols, mpi_comm
complex*16, intent(in) :: a(lda,matrixCols)
real*8, intent(out) :: d(na), e(na) ! set only on PE 0
......@@ -4366,7 +4373,7 @@ subroutine tridiag_band_complex(na, nb, nblk, a, lda, d, e, mpi_comm_rows, mpi_c
!---------------------------------------------------------------------------------------------------
subroutine trans_ev_tridi_to_band_complex(na, nev, nblk, nbw, q, ldq, &
subroutine trans_ev_tridi_to_band_complex(na, nev, nblk, nbw, q, ldq, matrixCols, &
mpi_comm_rows, mpi_comm_cols, &
wantDebug, success, THIS_COMPLEX_ELPA_KERNEL)
......@@ -4389,6 +4396,7 @@ subroutine trans_ev_tridi_to_band_complex(na, nev, nblk, nbw, q, ldq, &
! Distribution is like in Scalapack.
!
! ldq Leading dimension of q
! matrixCols local columns of matrix q
!
! mpi_comm_rows
! mpi_comm_cols
......@@ -4401,8 +4409,8 @@ subroutine trans_ev_tridi_to_band_complex(na, nev, nblk, nbw, q, ldq, &
implicit none
integer, intent(in) :: THIS_COMPLEX_ELPA_KERNEL
integer, intent(in) :: na, nev, nblk, nbw, ldq, mpi_comm_rows, mpi_comm_cols
complex*16 :: q(ldq,*)
integer, intent(in) :: na, nev, nblk, nbw, ldq, matrixCols, mpi_comm_rows, mpi_comm_cols
complex*16 :: q(ldq,matrixCols)
integer :: np_rows, my_prow, np_cols, my_pcol
......
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