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cp_dbcsr_operations.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief DBCSR operations in CP2K
!> \author Urban Borstnik
!> \date 2009-05-12
!> \version 0.8
!>
!> <b>Modification history:</b>
!> - Created 2009-05-12
!> - Generalized sm_fm_mulitply for matrices w/ different row/col block size (A. Bussy, 11.2018)
! **************************************************************************************************
MODULE cp_dbcsr_operations
USE cp_blacs_env, ONLY: cp_blacs_env_type
USE cp_dbcsr_api, ONLY: &
dbcsr_add, dbcsr_complete_redistribute, dbcsr_convert_sizes_to_offsets, dbcsr_copy, &
dbcsr_create, dbcsr_deallocate_matrix, dbcsr_desymmetrize, dbcsr_distribution_get, &
dbcsr_distribution_new, dbcsr_distribution_release, dbcsr_distribution_type, &
dbcsr_get_info, dbcsr_get_matrix_type, dbcsr_iterator_blocks_left, &
dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, &
dbcsr_multiply, dbcsr_p_type, dbcsr_release, dbcsr_reserve_all_blocks, dbcsr_scale, &
dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, dbcsr_type_symmetric, &
dbcsr_valid_index, dbcsr_verify_matrix
USE cp_dbcsr_contrib, ONLY: dbcsr_frobenius_norm
USE cp_fm_basic_linalg, ONLY: cp_fm_gemm
USE cp_fm_struct, ONLY: cp_fm_struct_create,&
cp_fm_struct_release,&
cp_fm_struct_type
USE cp_fm_types, ONLY: cp_fm_create,&
cp_fm_get_info,&
cp_fm_release,&
cp_fm_to_fm,&
cp_fm_type
USE distribution_2d_types, ONLY: distribution_2d_get,&
distribution_2d_type
USE kinds, ONLY: default_string_length,&
dp
USE mathlib, ONLY: gcd,&
lcm
USE message_passing, ONLY: mp_para_env_type
!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
#include "base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_dbcsr_operations'
LOGICAL, PARAMETER :: debug_mod = .FALSE.
INTEGER, SAVE, PUBLIC :: max_elements_per_block = 32
PUBLIC :: dbcsr_multiply_local
! CP2K API emulation
PUBLIC :: copy_fm_to_dbcsr, copy_dbcsr_to_fm, &
cp_dbcsr_sm_fm_multiply, cp_dbcsr_plus_fm_fm_t, &
copy_dbcsr_to_fm_bc, copy_fm_to_dbcsr_bc, cp_fm_to_dbcsr_row_template, &
cp_dbcsr_m_by_n_from_template, cp_dbcsr_m_by_n_from_row_template, &
dbcsr_create_dist_r_unrot
! distribution_2d_type compatibility
PUBLIC :: cp_dbcsr_dist2d_to_dist
PUBLIC :: dbcsr_copy_columns_hack
! matrix set
PUBLIC :: dbcsr_allocate_matrix_set
PUBLIC :: dbcsr_deallocate_matrix_set
INTERFACE dbcsr_allocate_matrix_set
MODULE PROCEDURE allocate_dbcsr_matrix_set_1d
MODULE PROCEDURE allocate_dbcsr_matrix_set_2d
MODULE PROCEDURE allocate_dbcsr_matrix_set_3d
MODULE PROCEDURE allocate_dbcsr_matrix_set_4d
MODULE PROCEDURE allocate_dbcsr_matrix_set_5d
END INTERFACE
INTERFACE dbcsr_deallocate_matrix_set
MODULE PROCEDURE deallocate_dbcsr_matrix_set_1d
MODULE PROCEDURE deallocate_dbcsr_matrix_set_2d
MODULE PROCEDURE deallocate_dbcsr_matrix_set_3d
MODULE PROCEDURE deallocate_dbcsr_matrix_set_4d
MODULE PROCEDURE deallocate_dbcsr_matrix_set_5d
END INTERFACE
CONTAINS
! **************************************************************************************************
!> \brief Copy a BLACS matrix to a dbcsr matrix.
!>
!> real_matrix=beta*real_matrix+alpha*fm
!> beta defaults to 0, alpha to 1
!> \param[in] fm full matrix
!> \param[out] matrix DBCSR matrix
!> \param[in] keep_sparsity (optional) retains the sparsity of the input
!> matrix
!> \date 2009-10-13
!> \par History
!> 2009-10-13 rewritten based on copy_dbcsr_to_fm
!> \author Urban Borstnik
!> \version 2.0
! **************************************************************************************************
SUBROUTINE copy_fm_to_dbcsr(fm, matrix, keep_sparsity)
TYPE(cp_fm_type), INTENT(IN) :: fm
TYPE(dbcsr_type), INTENT(INOUT) :: matrix
LOGICAL, INTENT(IN), OPTIONAL :: keep_sparsity
CHARACTER(LEN=*), PARAMETER :: routineN = 'copy_fm_to_dbcsr'
INTEGER :: handle
LOGICAL :: my_keep_sparsity
TYPE(dbcsr_type) :: bc_mat, redist_mat
CALL timeset(routineN, handle)
my_keep_sparsity = .FALSE.
IF (PRESENT(keep_sparsity)) my_keep_sparsity = keep_sparsity
CALL copy_fm_to_dbcsr_bc(fm, bc_mat)
IF (my_keep_sparsity) THEN
CALL dbcsr_create(redist_mat, template=matrix)
CALL dbcsr_complete_redistribute(bc_mat, redist_mat)
CALL dbcsr_copy(matrix, redist_mat, keep_sparsity=.TRUE.)
CALL dbcsr_release(redist_mat)
ELSE
CALL dbcsr_complete_redistribute(bc_mat, matrix)
END IF
CALL dbcsr_release(bc_mat)
CALL timestop(handle)
END SUBROUTINE copy_fm_to_dbcsr
! **************************************************************************************************
!> \brief Copy a BLACS matrix to a dbcsr matrix with a special block-cyclic distribution,
!> which requires no complete redistribution.
!> \param fm ...
!> \param bc_mat ...
! **************************************************************************************************
SUBROUTINE copy_fm_to_dbcsr_bc(fm, bc_mat)
TYPE(cp_fm_type), INTENT(IN) :: fm
TYPE(dbcsr_type), INTENT(INOUT) :: bc_mat
CHARACTER(LEN=*), PARAMETER :: routineN = 'copy_fm_to_dbcsr_bc'
INTEGER :: col, handle, ncol_block, ncol_global, &
nrow_block, nrow_global, row
INTEGER, ALLOCATABLE, DIMENSION(:) :: first_col, first_row, last_col, last_row
INTEGER, DIMENSION(:), POINTER :: col_blk_size, row_blk_size
INTEGER, DIMENSION(:, :), POINTER :: pgrid
REAL(KIND=dp), DIMENSION(:, :), POINTER :: dbcsr_block, fm_block
TYPE(dbcsr_distribution_type) :: bc_dist
TYPE(dbcsr_iterator_type) :: iter
CALL timeset(routineN, handle)
IF (fm%use_sp) CPABORT("copy_fm_to_dbcsr_bc: single precision not supported")
! Create processor grid
pgrid => fm%matrix_struct%context%blacs2mpi
! Create a block-cyclic distribution compatible with the FM matrix.
nrow_block = fm%matrix_struct%nrow_block
ncol_block = fm%matrix_struct%ncol_block
nrow_global = fm%matrix_struct%nrow_global
ncol_global = fm%matrix_struct%ncol_global
NULLIFY (col_blk_size, row_blk_size)
CALL dbcsr_create_dist_block_cyclic(bc_dist, &
nrows=nrow_global, ncolumns=ncol_global, & ! Actual full matrix size
nrow_block=nrow_block, ncol_block=ncol_block, & ! BLACS parameters
group_handle=fm%matrix_struct%para_env%get_handle(), pgrid=pgrid, &
row_blk_sizes=row_blk_size, col_blk_sizes=col_blk_size) ! block-cyclic row/col sizes
! Create the block-cyclic DBCSR matrix
CALL dbcsr_create(bc_mat, "Block-cyclic ", bc_dist, &
dbcsr_type_no_symmetry, row_blk_size, col_blk_size, reuse_arrays=.TRUE.)
CALL dbcsr_distribution_release(bc_dist)
! allocate all blocks
CALL dbcsr_reserve_all_blocks(bc_mat)
CALL calculate_fm_block_ranges(bc_mat, first_row, last_row, first_col, last_col)
! Copy the FM data to the block-cyclic DBCSR matrix. This step
! could be skipped with appropriate DBCSR index manipulation.
fm_block => fm%local_data
!$OMP PARALLEL DEFAULT(NONE) PRIVATE(iter, row, col, dbcsr_block) &
!$OMP SHARED(bc_mat, last_row, first_row, last_col, first_col, fm_block)
CALL dbcsr_iterator_start(iter, bc_mat)
DO WHILE (dbcsr_iterator_blocks_left(iter))
CALL dbcsr_iterator_next_block(iter, row, col, dbcsr_block)
dbcsr_block(:, :) = fm_block(first_row(row):last_row(row), first_col(col):last_col(col))
END DO
CALL dbcsr_iterator_stop(iter)
!$OMP END PARALLEL
CALL timestop(handle)
END SUBROUTINE copy_fm_to_dbcsr_bc
! **************************************************************************************************
!> \brief Copy a DBCSR matrix to a BLACS matrix
!> \param[in] matrix DBCSR matrix
!> \param[out] fm full matrix
! **************************************************************************************************
SUBROUTINE copy_dbcsr_to_fm(matrix, fm)
TYPE(dbcsr_type), INTENT(IN) :: matrix
TYPE(cp_fm_type), INTENT(IN) :: fm
CHARACTER(LEN=*), PARAMETER :: routineN = 'copy_dbcsr_to_fm'
CHARACTER(len=default_string_length) :: name
INTEGER :: group_handle, handle, ncol_block, &
nfullcols_total, nfullrows_total, &
nrow_block
INTEGER, DIMENSION(:), POINTER :: col_blk_size, row_blk_size
INTEGER, DIMENSION(:, :), POINTER :: pgrid
TYPE(dbcsr_distribution_type) :: bc_dist, dist
TYPE(dbcsr_type) :: bc_mat, matrix_nosym
CALL timeset(routineN, handle)
! check compatibility
CALL dbcsr_get_info(matrix, &
name=name, &
distribution=dist, &
nfullrows_total=nfullrows_total, &
nfullcols_total=nfullcols_total)
CPASSERT(fm%matrix_struct%nrow_global == nfullrows_total)
CPASSERT(fm%matrix_struct%ncol_global == nfullcols_total)
! info about the full matrix
nrow_block = fm%matrix_struct%nrow_block
ncol_block = fm%matrix_struct%ncol_block
! Convert DBCSR to a block-cyclic
NULLIFY (col_blk_size, row_blk_size)
CALL dbcsr_distribution_get(dist, group=group_handle, pgrid=pgrid)
CALL dbcsr_create_dist_block_cyclic(bc_dist, &
nrows=nfullrows_total, ncolumns=nfullcols_total, &
nrow_block=nrow_block, ncol_block=ncol_block, &
group_handle=group_handle, pgrid=pgrid, &
row_blk_sizes=row_blk_size, col_blk_sizes=col_blk_size)
CALL dbcsr_create(bc_mat, "Block-cyclic"//name, bc_dist, &
dbcsr_type_no_symmetry, row_blk_size, col_blk_size, reuse_arrays=.TRUE.)
CALL dbcsr_distribution_release(bc_dist)
CALL dbcsr_create(matrix_nosym, template=matrix, matrix_type="N")
CALL dbcsr_desymmetrize(matrix, matrix_nosym)
CALL dbcsr_complete_redistribute(matrix_nosym, bc_mat)
CALL dbcsr_release(matrix_nosym)
CALL copy_dbcsr_to_fm_bc(bc_mat, fm)
CALL dbcsr_release(bc_mat)
CALL timestop(handle)
END SUBROUTINE copy_dbcsr_to_fm
! **************************************************************************************************
!> \brief Copy a DBCSR_BLACS matrix to a BLACS matrix
!> \param bc_mat DBCSR matrix
!> \param[out] fm full matrix
! **************************************************************************************************
SUBROUTINE copy_dbcsr_to_fm_bc(bc_mat, fm)
TYPE(dbcsr_type), INTENT(IN) :: bc_mat
TYPE(cp_fm_type), INTENT(IN) :: fm
CHARACTER(LEN=*), PARAMETER :: routineN = 'copy_dbcsr_to_fm_bc'
INTEGER :: col, handle, row
INTEGER, ALLOCATABLE, DIMENSION(:) :: first_col, first_row, last_col, last_row
REAL(KIND=dp), DIMENSION(:, :), POINTER :: dbcsr_block, fm_block
TYPE(dbcsr_iterator_type) :: iter
CALL timeset(routineN, handle)
IF (fm%use_sp) CPABORT("copy_dbcsr_to_fm_bc: single precision not supported")
CALL calculate_fm_block_ranges(bc_mat, first_row, last_row, first_col, last_col)
! Now copy data to the FM matrix
fm_block => fm%local_data
fm_block = REAL(0.0, KIND=dp)
!$OMP PARALLEL DEFAULT(NONE) PRIVATE(iter, row, col, dbcsr_block) &
!$OMP SHARED(bc_mat, last_row, first_row, last_col, first_col, fm_block)
CALL dbcsr_iterator_start(iter, bc_mat)
DO WHILE (dbcsr_iterator_blocks_left(iter))
CALL dbcsr_iterator_next_block(iter, row, col, dbcsr_block)
fm_block(first_row(row):last_row(row), first_col(col):last_col(col)) = dbcsr_block(:, :)
END DO
CALL dbcsr_iterator_stop(iter)
!$OMP END PARALLEL
CALL timestop(handle)
END SUBROUTINE copy_dbcsr_to_fm_bc
! **************************************************************************************************
!> \brief Helper routine used to copy blocks from DBCSR into FM matrices and vice versa
!> \param bc_mat ...
!> \param first_row ...
!> \param last_row ...
!> \param first_col ...
!> \param last_col ...
!> \author Ole Schuett
! **************************************************************************************************
SUBROUTINE calculate_fm_block_ranges(bc_mat, first_row, last_row, first_col, last_col)
TYPE(dbcsr_type), INTENT(IN) :: bc_mat
INTEGER, ALLOCATABLE, DIMENSION(:), INTENT(OUT) :: first_row, last_row, first_col, last_col
INTEGER :: col, nblkcols_local, nblkcols_total, &
nblkrows_local, nblkrows_total, row
INTEGER, ALLOCATABLE, DIMENSION(:) :: local_col_sizes, local_row_sizes
INTEGER, DIMENSION(:), POINTER :: col_blk_size, local_cols, local_rows, &
row_blk_size
CALL dbcsr_get_info(bc_mat, &
nblkrows_total=nblkrows_total, &
nblkcols_total=nblkcols_total, &
nblkrows_local=nblkrows_local, &
nblkcols_local=nblkcols_local, &
local_rows=local_rows, &
local_cols=local_cols, &
row_blk_size=row_blk_size, &
col_blk_size=col_blk_size)
! calculate first_row and last_row
ALLOCATE (local_row_sizes(nblkrows_total))
local_row_sizes(:) = 0
IF (nblkrows_local .GE. 1) THEN
DO row = 1, nblkrows_local
local_row_sizes(local_rows(row)) = row_blk_size(local_rows(row))
END DO
END IF
ALLOCATE (first_row(nblkrows_total), last_row(nblkrows_total))
CALL dbcsr_convert_sizes_to_offsets(local_row_sizes, first_row, last_row)
DEALLOCATE (local_row_sizes)
! calculate first_col and last_col
ALLOCATE (local_col_sizes(nblkcols_total))
local_col_sizes(:) = 0
IF (nblkcols_local .GE. 1) THEN
DO col = 1, nblkcols_local
local_col_sizes(local_cols(col)) = col_blk_size(local_cols(col))
END DO
END IF
ALLOCATE (first_col(nblkcols_total), last_col(nblkcols_total))
CALL dbcsr_convert_sizes_to_offsets(local_col_sizes, first_col, last_col)
DEALLOCATE (local_col_sizes)
END SUBROUTINE calculate_fm_block_ranges
! **************************************************************************************************
!> \brief hack for dbcsr_copy_columns
!> \param matrix_b ...
!> \param matrix_a ...
!> \param ncol ...
!> \param source_start ...
!> \param target_start ...
!> \param para_env ...
!> \param blacs_env ...
!> \author vw
! **************************************************************************************************
SUBROUTINE dbcsr_copy_columns_hack(matrix_b, matrix_a, &
ncol, source_start, target_start, para_env, blacs_env)
TYPE(dbcsr_type), INTENT(INOUT) :: matrix_b
TYPE(dbcsr_type), INTENT(IN) :: matrix_a
INTEGER, INTENT(IN) :: ncol, source_start, target_start
TYPE(mp_para_env_type), POINTER :: para_env
TYPE(cp_blacs_env_type), POINTER :: blacs_env
INTEGER :: nfullcols_total, nfullrows_total
TYPE(cp_fm_struct_type), POINTER :: fm_struct
TYPE(cp_fm_type) :: fm_matrix_a, fm_matrix_b
NULLIFY (fm_struct)
CALL dbcsr_get_info(matrix_a, nfullrows_total=nfullrows_total, nfullcols_total=nfullcols_total)
CALL cp_fm_struct_create(fm_struct, context=blacs_env, nrow_global=nfullrows_total, &
ncol_global=nfullcols_total, para_env=para_env)
CALL cp_fm_create(fm_matrix_a, fm_struct, name="fm_matrix_a")
CALL cp_fm_struct_release(fm_struct)
CALL dbcsr_get_info(matrix_b, nfullrows_total=nfullrows_total, nfullcols_total=nfullcols_total)
CALL cp_fm_struct_create(fm_struct, context=blacs_env, nrow_global=nfullrows_total, &
ncol_global=nfullcols_total, para_env=para_env)
CALL cp_fm_create(fm_matrix_b, fm_struct, name="fm_matrix_b")
CALL cp_fm_struct_release(fm_struct)
CALL copy_dbcsr_to_fm(matrix_a, fm_matrix_a)
CALL copy_dbcsr_to_fm(matrix_b, fm_matrix_b)
CALL cp_fm_to_fm(fm_matrix_a, fm_matrix_b, ncol, source_start, target_start)
CALL copy_fm_to_dbcsr(fm_matrix_b, matrix_b)
CALL cp_fm_release(fm_matrix_a)
CALL cp_fm_release(fm_matrix_b)
END SUBROUTINE dbcsr_copy_columns_hack
! **************************************************************************************************
!> \brief Creates a DBCSR distribution from a distribution_2d
!> \param[in] dist2d distribution_2d
!> \param[out] dist DBCSR distribution
!> \par History
!> move form dbcsr_operation 01.2010
! **************************************************************************************************
SUBROUTINE cp_dbcsr_dist2d_to_dist(dist2d, dist)
TYPE(distribution_2d_type), INTENT(IN), TARGET :: dist2d
TYPE(dbcsr_distribution_type), INTENT(OUT) :: dist
INTEGER, DIMENSION(:), POINTER :: col_dist, row_dist
INTEGER, DIMENSION(:, :), POINTER :: col_dist_data, pgrid, row_dist_data
TYPE(cp_blacs_env_type), POINTER :: blacs_env
TYPE(distribution_2d_type), POINTER :: dist2d_p
TYPE(mp_para_env_type), POINTER :: para_env
dist2d_p => dist2d
CALL distribution_2d_get(dist2d_p, &
row_distribution=row_dist_data, &
col_distribution=col_dist_data, &
blacs_env=blacs_env)
CALL blacs_env%get(para_env=para_env, blacs2mpi=pgrid)
! map to 1D arrays
row_dist => row_dist_data(:, 1)
col_dist => col_dist_data(:, 1)
!row_cluster => row_dist_data(:, 2)
!col_cluster => col_dist_data(:, 2)
CALL dbcsr_distribution_new(dist, &
group=para_env%get_handle(), pgrid=pgrid, &
row_dist=row_dist, &
col_dist=col_dist)
END SUBROUTINE cp_dbcsr_dist2d_to_dist
! **************************************************************************************************
!> \brief multiply a dbcsr with a replicated array
!> c = alpha_scalar * A (dbscr) * b + c
!> \param[in] matrix_a DBSCR matrxx
!> \param[in] vec_b vectors b
!> \param[inout] vec_c vectors c
!> \param[in] ncol nbr of columns
!> \param[in] alpha alpha
!>
! **************************************************************************************************
SUBROUTINE dbcsr_multiply_local(matrix_a, vec_b, vec_c, ncol, alpha)
TYPE(dbcsr_type), INTENT(IN) :: matrix_a
REAL(dp), DIMENSION(:, :), INTENT(IN) :: vec_b
REAL(dp), DIMENSION(:, :), INTENT(INOUT) :: vec_c
INTEGER, INTENT(in), OPTIONAL :: ncol
REAL(dp), INTENT(IN), OPTIONAL :: alpha
CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_multiply_local'
INTEGER :: col, coloff, my_ncol, row, rowoff, &
timing_handle
LOGICAL :: has_symm
REAL(dp) :: my_alpha, my_alpha2
REAL(dp), DIMENSION(:, :), POINTER :: data_d
TYPE(dbcsr_iterator_type) :: iter
CALL timeset(routineN, timing_handle)
my_alpha = 1.0_dp
IF (PRESENT(alpha)) my_alpha = alpha
my_ncol = SIZE(vec_b, 2)
IF (PRESENT(ncol)) my_ncol = ncol
my_alpha2 = 0.0_dp
IF (dbcsr_get_matrix_type(matrix_a) .EQ. dbcsr_type_symmetric) my_alpha2 = my_alpha
IF (dbcsr_get_matrix_type(matrix_a) .EQ. dbcsr_type_antisymmetric) my_alpha2 = -my_alpha
has_symm = (dbcsr_get_matrix_type(matrix_a) .EQ. dbcsr_type_symmetric .OR. &
dbcsr_get_matrix_type(matrix_a) .EQ. dbcsr_type_antisymmetric)
!$OMP PARALLEL DEFAULT(NONE) SHARED(matrix_a,vec_b,vec_c,ncol,my_alpha2,my_alpha,my_ncol,has_symm) &
!$OMP PRIVATE(iter,row,col,data_d,rowoff,coloff)
CALL dbcsr_iterator_start(iter, matrix_a, read_only=.TRUE., dynamic=.TRUE., dynamic_byrows=.TRUE.)
DO WHILE (dbcsr_iterator_blocks_left(iter))
CALL dbcsr_iterator_next_block(iter, row, col, data_d, row_offset=rowoff, col_offset=coloff)
IF (my_ncol .NE. 1) THEN
CALL dgemm('N', 'N', &
SIZE(data_d, 1), my_ncol, SIZE(data_d, 2), &
my_alpha, data_d(1, 1), SIZE(data_d, 1), &
vec_b(coloff, 1), SIZE(vec_b, 1), &
1.0_dp, vec_c(rowoff, 1), SIZE(vec_c, 1))
ELSE
CALL dgemv('N', SIZE(data_d, 1), SIZE(data_d, 2), &
my_alpha, data_d(1, 1), SIZE(data_d, 1), &
vec_b(coloff, 1), 1, &
1.0_dp, vec_c(rowoff, 1), 1)
END IF
END DO
CALL dbcsr_iterator_stop(iter)
!$OMP END PARALLEL
! FIXME ... in the symmetric case, the writes to vec_c depend on the column, not the row. This makes OMP-ing more difficult
! needs e.g. a buffer for vec_c and a reduction of that buffer.
IF (has_symm) THEN
CALL dbcsr_iterator_start(iter, matrix_a)
DO WHILE (dbcsr_iterator_blocks_left(iter))
CALL dbcsr_iterator_next_block(iter, row, col, data_d, row_offset=rowoff, col_offset=coloff)
IF (row .NE. col) THEN
IF (my_ncol .NE. 1) THEN
CALL dgemm('T', 'N', &
SIZE(data_d, 2), my_ncol, SIZE(data_d, 1), &
my_alpha2, data_d(1, 1), SIZE(data_d, 1), &
vec_b(rowoff, 1), SIZE(vec_b, 1), &
1.0_dp, vec_c(coloff, 1), SIZE(vec_c, 1))
ELSE
CALL dgemv('T', SIZE(data_d, 1), SIZE(data_d, 2), &
my_alpha2, data_d(1, 1), SIZE(data_d, 1), &
vec_b(rowoff, 1), 1, &
1.0_dp, vec_c(coloff, 1), 1)
END IF
END IF
END DO
CALL dbcsr_iterator_stop(iter)
END IF
CALL timestop(timing_handle)
END SUBROUTINE dbcsr_multiply_local
! **************************************************************************************************
!> \brief multiply a dbcsr with a fm matrix
!>
!> For backwards compatibility with BLAS XGEMM, this routine supports
!> the multiplication of matrices with incompatible dimensions.
!>
!> \param[in] matrix DBCSR matrix
!> \param fm_in full matrix
!> \param fm_out full matrix
!> \param[in] ncol nbr of columns
!> \param[in] alpha alpha
!> \param[in] beta beta
!>
! **************************************************************************************************
SUBROUTINE cp_dbcsr_sm_fm_multiply(matrix, fm_in, fm_out, ncol, alpha, beta)
TYPE(dbcsr_type), INTENT(IN) :: matrix
TYPE(cp_fm_type), INTENT(IN) :: fm_in, fm_out
INTEGER, INTENT(IN) :: ncol
REAL(dp), INTENT(IN), OPTIONAL :: alpha, beta
CHARACTER(LEN=*), PARAMETER :: routineN = 'cp_dbcsr_sm_fm_multiply'
INTEGER :: a_ncol, a_nrow, b_ncol, b_nrow, c_ncol, &
c_nrow, k_in, k_out, timing_handle, &
timing_handle_mult
INTEGER, DIMENSION(:), POINTER :: col_blk_size, col_blk_size_right_in, &
col_blk_size_right_out, col_dist, &
row_blk_size, row_dist
TYPE(dbcsr_type) :: in, out
TYPE(dbcsr_distribution_type) :: dist, dist_right_in, product_dist
REAL(dp) :: my_alpha, my_beta
CALL timeset(routineN, timing_handle)
my_alpha = 1.0_dp
my_beta = 0.0_dp
IF (PRESENT(alpha)) my_alpha = alpha
IF (PRESENT(beta)) my_beta = beta
! TODO
CALL cp_fm_get_info(fm_in, ncol_global=b_ncol, nrow_global=b_nrow)
CALL cp_fm_get_info(fm_out, ncol_global=c_ncol, nrow_global=c_nrow)
CALL dbcsr_get_info(matrix, nfullrows_total=a_nrow, nfullcols_total=a_ncol)
!WRITE(*,*) "cp_dbcsr_sm_fm_multiply: A ", a_nrow, "x", a_ncol
!WRITE(*,*) "cp_dbcsr_sm_fm_multiply: B ", b_nrow, "x", b_ncol
!WRITE(*,*) "cp_dbcsr_sm_fm_multiply: C ", c_nrow, "x", c_ncol
CALL cp_fm_get_info(fm_out, ncol_global=k_out)
CALL cp_fm_get_info(fm_in, ncol_global=k_in)
!write(*,*)routineN//" -----------------------------------"
!IF (k_in .NE. k_out) &
! WRITE(*,'(3(A,I5,1X),2(A,F5.2,1X))')&
! routineN//" ncol", ncol,'k_in',k_in,'k_out',k_out,&
! 'alpha',my_alpha,'beta',my_beta
IF (ncol .GT. 0 .AND. k_out .GT. 0 .AND. k_in .GT. 0) THEN
CALL dbcsr_get_info(matrix, row_blk_size=row_blk_size, col_blk_size=col_blk_size, distribution=dist)
CALL dbcsr_create_dist_r_unrot(dist_right_in, dist, k_in, col_blk_size_right_in)
CALL dbcsr_create(in, "D", dist_right_in, dbcsr_type_no_symmetry, &
col_blk_size, col_blk_size_right_in)
CALL dbcsr_distribution_get(dist, row_dist=row_dist)
CALL dbcsr_distribution_get(dist_right_in, col_dist=col_dist)
CALL dbcsr_distribution_new(product_dist, template=dist, &
row_dist=row_dist, col_dist=col_dist)
ALLOCATE (col_blk_size_right_out(SIZE(col_blk_size_right_in)))
col_blk_size_right_out = col_blk_size_right_in
CALL match_col_sizes(col_blk_size_right_out, col_blk_size_right_in, k_out)
!if (k_in .ne. k_out) then
! write(*,*)routineN//" in cs", col_blk_size_right_in
! write(*,*)routineN//" out cs", col_blk_size_right_out
!endif
CALL dbcsr_create(out, "D", product_dist, dbcsr_type_no_symmetry, &
row_blk_size, col_blk_size_right_out)
CALL copy_fm_to_dbcsr(fm_in, in)
IF (ncol .NE. k_out .OR. my_beta .NE. 0.0_dp) &
CALL copy_fm_to_dbcsr(fm_out, out)
CALL timeset(routineN//'_core', timing_handle_mult)
CALL dbcsr_multiply("N", "N", my_alpha, matrix, in, my_beta, out, &
last_column=ncol)
CALL timestop(timing_handle_mult)
CALL copy_dbcsr_to_fm(out, fm_out)
CALL dbcsr_release(in)
CALL dbcsr_release(out)
DEALLOCATE (col_blk_size_right_in, col_blk_size_right_out)
CALL dbcsr_distribution_release(dist_right_in)
CALL dbcsr_distribution_release(product_dist)
END IF
CALL timestop(timing_handle)
END SUBROUTINE cp_dbcsr_sm_fm_multiply
! **************************************************************************************************
!> \brief ...
!> \param sizes1 ...
!> \param sizes2 ...
!> \param full_num ...
! **************************************************************************************************
SUBROUTINE match_col_sizes(sizes1, sizes2, full_num)
INTEGER, DIMENSION(:), INTENT(INOUT) :: sizes1
INTEGER, DIMENSION(:), INTENT(IN) :: sizes2
INTEGER, INTENT(IN) :: full_num
INTEGER :: left, n1, n2, p, rm, used
n1 = SIZE(sizes1)
n2 = SIZE(sizes2)
IF (n1 .NE. n2) &
CPABORT("distributions must be equal!")
sizes1(1:n1) = sizes2(1:n1)
used = SUM(sizes1(1:n1))
! If sizes1 does not cover everything, then we increase the
! size of the last block; otherwise we reduce the blocks
! (from the end) until it is small enough.
IF (used .LT. full_num) THEN
sizes1(n1) = sizes1(n1) + full_num - used
ELSE
left = used - full_num
p = n1
DO WHILE (left .GT. 0 .AND. p .GT. 0)
rm = MIN(left, sizes1(p))
sizes1(p) = sizes1(p) - rm
left = left - rm
p = p - 1
END DO
END IF
END SUBROUTINE match_col_sizes
! **************************************************************************************************
!> \brief performs the multiplication sparse_matrix+dense_mat*dens_mat^T
!> if matrix_g is not explicitly given, matrix_v^T will be used
!> this can be important to save the necessary redistribute for a
!> different matrix_g and increase performance.
!> \param sparse_matrix ...
!> \param matrix_v ...
!> \param matrix_g ...
!> \param ncol ...
!> \param alpha ...
!> \param keep_sparsity Determines if the sparsity of sparse_matrix is retained
!> by default it is TRUE
!> \param symmetry_mode There are the following modes
!> 1: sparse_matrix += 0.5*alpha*(v*g^T+g^T*v) (symmetric update)
!> -1: sparse_matrix += 0.5*alpha*(v*g^T-g^T*v) (skewsymmetric update)
!> else: sparse_matrix += alpha*v*g^T (no symmetry, default)
!> saves some redistribution steps
! **************************************************************************************************
SUBROUTINE cp_dbcsr_plus_fm_fm_t(sparse_matrix, matrix_v, matrix_g, ncol, alpha, keep_sparsity, symmetry_mode)
TYPE(dbcsr_type), INTENT(INOUT) :: sparse_matrix
TYPE(cp_fm_type), INTENT(IN) :: matrix_v
TYPE(cp_fm_type), INTENT(IN), OPTIONAL :: matrix_g
INTEGER, INTENT(IN) :: ncol
REAL(KIND=dp), INTENT(IN), OPTIONAL :: alpha
LOGICAL, INTENT(IN), OPTIONAL :: keep_sparsity
INTEGER, INTENT(IN), OPTIONAL :: symmetry_mode
CHARACTER(LEN=*), PARAMETER :: routineN = 'cp_dbcsr_plus_fm_fm_t'
INTEGER :: k, my_symmetry_mode, nao, npcols, &
timing_handle
INTEGER, DIMENSION(:), POINTER :: col_blk_size_left, col_dist_left, &
row_blk_size, row_dist
LOGICAL :: check_product, my_keep_sparsity
REAL(KIND=dp) :: my_alpha, norm
TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
TYPE(cp_fm_type) :: fm_matrix
TYPE(dbcsr_distribution_type) :: dist_left, sparse_dist
TYPE(dbcsr_type) :: mat_g, mat_v, sparse_matrix2, &
sparse_matrix3
check_product = .FALSE.
CALL timeset(routineN, timing_handle)
my_keep_sparsity = .TRUE.
IF (PRESENT(keep_sparsity)) my_keep_sparsity = keep_sparsity
my_symmetry_mode = 0
IF (PRESENT(symmetry_mode)) my_symmetry_mode = symmetry_mode
NULLIFY (col_dist_left)
IF (ncol .GT. 0) THEN
IF (.NOT. dbcsr_valid_index(sparse_matrix)) &
CPABORT("sparse_matrix must pre-exist")
!
! Setup matrix_v
CALL cp_fm_get_info(matrix_v, ncol_global=k)
!WRITE(*,*)routineN//'truncated mult k, ncol',k,ncol,' PRESENT (matrix_g)',PRESENT (matrix_g)
CALL dbcsr_get_info(sparse_matrix, distribution=sparse_dist)
CALL dbcsr_distribution_get(sparse_dist, npcols=npcols, row_dist=row_dist)
CALL create_bl_distribution(col_dist_left, col_blk_size_left, k, npcols)
CALL dbcsr_distribution_new(dist_left, template=sparse_dist, &
row_dist=row_dist, col_dist=col_dist_left)
DEALLOCATE (col_dist_left)
CALL dbcsr_get_info(sparse_matrix, row_blk_size=row_blk_size)
CALL dbcsr_create(mat_v, "DBCSR matrix_v", dist_left, dbcsr_type_no_symmetry, &
row_blk_size, col_blk_size_left)
CALL copy_fm_to_dbcsr(matrix_v, mat_v)
CALL dbcsr_verify_matrix(mat_v)
!
! Setup matrix_g
IF (PRESENT(matrix_g)) THEN
CALL dbcsr_create(mat_g, "DBCSR matrix_g", dist_left, dbcsr_type_no_symmetry, &
row_blk_size, col_blk_size_left)
CALL copy_fm_to_dbcsr(matrix_g, mat_g)
END IF
!
DEALLOCATE (col_blk_size_left)
CALL dbcsr_distribution_release(dist_left)
!
!
IF (check_product) THEN
CALL cp_fm_get_info(matrix_v, nrow_global=nao)
CALL cp_fm_struct_create(fm_struct_tmp, context=matrix_v%matrix_struct%context, nrow_global=nao, &
ncol_global=nao, para_env=matrix_v%matrix_struct%para_env)
CALL cp_fm_create(fm_matrix, fm_struct_tmp, name="fm matrix")
CALL cp_fm_struct_release(fm_struct_tmp)
CALL copy_dbcsr_to_fm(sparse_matrix, fm_matrix)
CALL dbcsr_copy(sparse_matrix3, sparse_matrix)
END IF
!
my_alpha = 1.0_dp
IF (PRESENT(alpha)) my_alpha = alpha
IF (PRESENT(matrix_g)) THEN
IF (my_symmetry_mode == 1) THEN
! Symmetric mode
CALL dbcsr_multiply("N", "T", 0.5_dp*my_alpha, mat_v, mat_g, &
1.0_dp, sparse_matrix, &
retain_sparsity=my_keep_sparsity, &
last_k=ncol)
CALL dbcsr_multiply("N", "T", 0.5_dp*my_alpha, mat_g, mat_v, &
1.0_dp, sparse_matrix, &
retain_sparsity=my_keep_sparsity, &
last_k=ncol)
ELSE IF (my_symmetry_mode == -1) THEN
! Skewsymmetric mode
CALL dbcsr_multiply("N", "T", 0.5_dp*my_alpha, mat_v, mat_g, &
1.0_dp, sparse_matrix, &
retain_sparsity=my_keep_sparsity, &
last_k=ncol)
CALL dbcsr_multiply("N", "T", -0.5_dp*my_alpha, mat_g, mat_v, &
1.0_dp, sparse_matrix, &
retain_sparsity=my_keep_sparsity, &
last_k=ncol)
ELSE
! Normal mode
CALL dbcsr_multiply("N", "T", my_alpha, mat_v, mat_g, &
1.0_dp, sparse_matrix, &
retain_sparsity=my_keep_sparsity, &
last_k=ncol)
END IF
ELSE
CALL dbcsr_multiply("N", "T", my_alpha, mat_v, mat_v, &
1.0_dp, sparse_matrix, &
retain_sparsity=my_keep_sparsity, &
last_k=ncol)
END IF
IF (check_product) THEN
IF (PRESENT(matrix_g)) THEN
IF (my_symmetry_mode == 1) THEN
CALL cp_fm_gemm("N", "T", nao, nao, ncol, 0.5_dp*my_alpha, matrix_v, matrix_g, &
1.0_dp, fm_matrix)
CALL cp_fm_gemm("N", "T", nao, nao, ncol, 0.5_dp*my_alpha, matrix_g, matrix_v, &
1.0_dp, fm_matrix)
ELSE IF (my_symmetry_mode == -1) THEN
CALL cp_fm_gemm("N", "T", nao, nao, ncol, 0.5_dp*my_alpha, matrix_v, matrix_g, &
1.0_dp, fm_matrix)
CALL cp_fm_gemm("N", "T", nao, nao, ncol, -0.5_dp*my_alpha, matrix_g, matrix_v, &
1.0_dp, fm_matrix)
ELSE
CALL cp_fm_gemm("N", "T", nao, nao, ncol, my_alpha, matrix_v, matrix_g, &
1.0_dp, fm_matrix)
END IF
ELSE
CALL cp_fm_gemm("N", "T", nao, nao, ncol, my_alpha, matrix_v, matrix_v, &
1.0_dp, fm_matrix)
END IF
CALL dbcsr_copy(sparse_matrix2, sparse_matrix)
CALL dbcsr_scale(sparse_matrix2, alpha_scalar=0.0_dp)
CALL copy_fm_to_dbcsr(fm_matrix, sparse_matrix2, keep_sparsity=my_keep_sparsity)
CALL dbcsr_add(sparse_matrix2, sparse_matrix, alpha_scalar=1.0_dp, &
beta_scalar=-1.0_dp)
norm = dbcsr_frobenius_norm(sparse_matrix2)
WRITE (*, *) 'nao=', nao, ' k=', k, ' ncol=', ncol, ' my_alpha=', my_alpha
WRITE (*, *) 'PRESENT (matrix_g)', PRESENT(matrix_g)
WRITE (*, *) 'matrix_type=', dbcsr_get_matrix_type(sparse_matrix)
WRITE (*, *) 'norm(sm+alpha*v*g^t - fm+alpha*v*g^t)/n=', norm/REAL(nao, dp)
IF (norm/REAL(nao, dp) .GT. 1e-12_dp) THEN
!WRITE(*,*) 'fm_matrix'
!DO j=1,SIZE(fm_matrix%local_data,2)
! DO i=1,SIZE(fm_matrix%local_data,1)
! WRITE(*,'(A,I3,A,I3,A,E26.16,A)') 'a(',i,',',j,')=',fm_matrix%local_data(i,j),';'
! ENDDO
!ENDDO
!WRITE(*,*) 'mat_v'
!CALL dbcsr_print(mat_v,matlab_format=.TRUE.)
!WRITE(*,*) 'mat_g'
!CALL dbcsr_print(mat_g,matlab_format=.TRUE.)
!WRITE(*,*) 'sparse_matrix'
!CALL dbcsr_print(sparse_matrix,matlab_format=.TRUE.)
!WRITE(*,*) 'sparse_matrix2 (-sm + sparse(fm))'
!CALL dbcsr_print(sparse_matrix2,matlab_format=.TRUE.)
!WRITE(*,*) 'sparse_matrix3 (copy of sm input)'
!CALL dbcsr_print(sparse_matrix3,matlab_format=.TRUE.)
!stop
END IF
CALL dbcsr_release(sparse_matrix2)
CALL dbcsr_release(sparse_matrix3)
CALL cp_fm_release(fm_matrix)
END IF
CALL dbcsr_release(mat_v)
IF (PRESENT(matrix_g)) CALL dbcsr_release(mat_g)
END IF
CALL timestop(timing_handle)
END SUBROUTINE cp_dbcsr_plus_fm_fm_t
! **************************************************************************************************
!> \brief Utility function to copy a specially shaped fm to dbcsr_matrix
!> The result matrix will be the matrix in dbcsr format
!> with the row blocks sizes according to the block_sizes of the template
!> and the col blocks sizes evenly blocked with the internal dbcsr conversion
!> size (32 is the current default)
!> \param matrix ...
!> \param fm_in ...
!> \param template ...
! **************************************************************************************************
SUBROUTINE cp_fm_to_dbcsr_row_template(matrix, fm_in, template)
TYPE(dbcsr_type), INTENT(INOUT) :: matrix
TYPE(cp_fm_type), INTENT(IN) :: fm_in
TYPE(dbcsr_type), INTENT(IN) :: template
INTEGER :: k_in
INTEGER, DIMENSION(:), POINTER :: col_blk_size_right_in, row_blk_size
TYPE(dbcsr_distribution_type) :: dist_right_in, tmpl_dist
CALL cp_fm_get_info(fm_in, ncol_global=k_in)
CALL dbcsr_get_info(template, distribution=tmpl_dist)
CALL dbcsr_create_dist_r_unrot(dist_right_in, tmpl_dist, k_in, col_blk_size_right_in)
CALL dbcsr_get_info(template, row_blk_size=row_blk_size)
CALL dbcsr_create(matrix, "D", dist_right_in, dbcsr_type_no_symmetry, &
row_blk_size, col_blk_size_right_in)
CALL copy_fm_to_dbcsr(fm_in, matrix)
DEALLOCATE (col_blk_size_right_in)
CALL dbcsr_distribution_release(dist_right_in)
END SUBROUTINE cp_fm_to_dbcsr_row_template
! **************************************************************************************************
!> \brief Utility function to create an arbitrary shaped dbcsr matrix
!> with the same processor grid as the template matrix
!> both row sizes and col sizes are evenly blocked with the internal
!> dbcsr_conversion size (32 is the current default)
!> \param matrix dbcsr matrix to be created
!> \param template template dbcsr matrix giving its mp_env
!> \param m global row size of output matrix
!> \param n global col size of output matrix
!> \param sym ...
! **************************************************************************************************
SUBROUTINE cp_dbcsr_m_by_n_from_template(matrix, template, m, n, sym)
TYPE(dbcsr_type), INTENT(INOUT) :: matrix, template
INTEGER, INTENT(IN) :: m, n
CHARACTER, INTENT(IN), OPTIONAL :: sym
CHARACTER :: mysym
INTEGER :: npcols, nprows
INTEGER, DIMENSION(:), POINTER :: col_blk_size, col_dist, row_blk_size, &
row_dist
TYPE(dbcsr_distribution_type) :: dist_m_n, tmpl_dist
CALL dbcsr_get_info(template, matrix_type=mysym, distribution=tmpl_dist)
IF (PRESENT(sym)) mysym = sym
NULLIFY (row_dist, col_dist)
NULLIFY (row_blk_size, col_blk_size)
!NULLIFY (row_cluster, col_cluster)
CALL dbcsr_distribution_get(tmpl_dist, nprows=nprows, npcols=npcols)
CALL create_bl_distribution(row_dist, row_blk_size, m, nprows)
CALL create_bl_distribution(col_dist, col_blk_size, n, npcols)
CALL dbcsr_distribution_new(dist_m_n, template=tmpl_dist, &
row_dist=row_dist, col_dist=col_dist, &
!row_cluster=row_cluster, col_cluster=col_cluster, &
reuse_arrays=.TRUE.)
CALL dbcsr_create(matrix, "m_n_template", dist_m_n, mysym, &
row_blk_size, col_blk_size, reuse_arrays=.TRUE.)
CALL dbcsr_distribution_release(dist_m_n)
END SUBROUTINE cp_dbcsr_m_by_n_from_template
! **************************************************************************************************
!> \brief Utility function to create dbcsr matrix, m x n matrix (n arbitrary)
!> with the same processor grid and row distribution as the template matrix
!> col sizes are evenly blocked with the internal
!> dbcsr_conversion size (32 is the current default)
!> \param matrix dbcsr matrix to be created
!> \param template template dbcsr matrix giving its mp_env
!> \param n global col size of output matrix
!> \param sym ...
! **************************************************************************************************
SUBROUTINE cp_dbcsr_m_by_n_from_row_template(matrix, template, n, sym)
TYPE(dbcsr_type), INTENT(INOUT) :: matrix, template
INTEGER :: n
CHARACTER, OPTIONAL :: sym
CHARACTER :: mysym
INTEGER :: npcols
INTEGER, DIMENSION(:), POINTER :: col_blk_size, col_dist, row_blk_size, &
row_dist
TYPE(dbcsr_distribution_type) :: dist_m_n, tmpl_dist
mysym = dbcsr_get_matrix_type(template)
IF (PRESENT(sym)) mysym = sym
CALL dbcsr_get_info(template, distribution=tmpl_dist)
CALL dbcsr_distribution_get(tmpl_dist, &
npcols=npcols, &
row_dist=row_dist)
NULLIFY (col_dist, col_blk_size)
CALL create_bl_distribution(col_dist, col_blk_size, n, npcols)
CALL dbcsr_distribution_new(dist_m_n, template=tmpl_dist, &
row_dist=row_dist, col_dist=col_dist)
CALL dbcsr_get_info(template, row_blk_size=row_blk_size)
CALL dbcsr_create(matrix, "m_n_template", dist_m_n, mysym, row_blk_size, col_blk_size)
DEALLOCATE (col_dist, col_blk_size)
CALL dbcsr_distribution_release(dist_m_n)
END SUBROUTINE cp_dbcsr_m_by_n_from_row_template
! **************************************************************************************************
!> \brief Distributes elements into blocks and into bins
!>
!> \param[out] block_distribution block distribution to bins
!> \param[out] block_size sizes of blocks
!> \param[in] nelements number of elements to bin
!> \param[in] nbins number of bins
!> \par Term clarification
!> An example: blocks are atom blocks and bins are process rows/columns.
! **************************************************************************************************
SUBROUTINE create_bl_distribution(block_distribution, &
block_size, nelements, nbins)
INTEGER, DIMENSION(:), INTENT(OUT), POINTER :: block_distribution, block_size
INTEGER, INTENT(IN) :: nelements, nbins
CHARACTER(len=*), PARAMETER :: routineN = 'create_bl_distribution', &
routineP = moduleN//':'//routineN