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Commit f059c6e3 authored by Andreas Marek's avatar Andreas Marek
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Remove assumed size arrays from elpa2 

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parent b48cf00a
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src/elpa2.F90
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......@@ -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
......
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