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cp_dbcsr_output.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright (C) 2000 - 2020 CP2K developers group !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief DBCSR output in CP2K
!> \author VW
!> \date 2009-09-09
!> \version 0.1
!>
!> <b>Modification history:</b>
!> - Created 2009-09-09
! **************************************************************************************************
MODULE cp_dbcsr_output
USE atomic_kind_types, ONLY: atomic_kind_type,&
get_atomic_kind
USE basis_set_types, ONLY: get_gto_basis_set,&
gto_basis_set_type
USE cp_fm_types, ONLY: cp_fm_get_info,&
cp_fm_get_submatrix,&
cp_fm_type
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_type
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: &
dbcsr_get_data_size, dbcsr_get_info, dbcsr_get_matrix_type, dbcsr_get_num_blocks, &
dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, &
dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_type, dbcsr_type_antisymmetric, &
dbcsr_type_no_symmetry, dbcsr_type_symmetric
USE kinds, ONLY: default_string_length,&
dp,&
int_8
USE machine, ONLY: m_flush
USE mathlib, ONLY: symmetrize_matrix
USE message_passing, ONLY: mp_max,&
mp_sum,&
mp_sync
USE orbital_pointers, ONLY: nso
USE particle_methods, ONLY: get_particle_set
USE particle_types, ONLY: particle_type
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type
USE qs_kind_types, ONLY: get_qs_kind,&
get_qs_kind_set,&
qs_kind_type
#include "./base/base_uses.f90"
IMPLICIT NONE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_dbcsr_output'
PUBLIC :: cp_dbcsr_write_sparse_matrix
PUBLIC :: cp_dbcsr_write_matrix_dist
PUBLIC :: write_fm_with_basis_info
PRIVATE
CONTAINS
! **************************************************************************************************
!> \brief Print a spherical matrix of blacs type.
!> \param blacs_matrix ...
!> \param before ...
!> \param after ...
!> \param qs_env ...
!> \param para_env ...
!> \param first_row ...
!> \param last_row ...
!> \param first_col ...
!> \param last_col ...
!> \param output_unit ...
!> \param omit_headers Write only the matrix data, not the row/column headers
!> \author Creation (12.06.2001,MK)
!> Allow for printing of a sub-matrix (01.07.2003,MK)
! **************************************************************************************************
SUBROUTINE write_fm_with_basis_info(blacs_matrix, before, after, qs_env, para_env, &
first_row, last_row, first_col, last_col, output_unit, omit_headers)
TYPE(cp_fm_type), POINTER :: blacs_matrix
INTEGER, INTENT(IN) :: before, after
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(cp_para_env_type), POINTER :: para_env
INTEGER, INTENT(IN), OPTIONAL :: first_row, last_row, first_col, last_col
INTEGER, INTENT(IN) :: output_unit
LOGICAL, INTENT(IN), OPTIONAL :: omit_headers
CHARACTER(LEN=*), PARAMETER :: routineN = 'write_fm_with_basis_info', &
routineP = moduleN//':'//routineN
CHARACTER(LEN=60) :: matrix_name
INTEGER :: col1, col2, group, ncol_global, &
nrow_global, nsgf, row1, row2
LOGICAL :: my_omit_headers
REAL(KIND=dp), DIMENSION(:, :), POINTER :: matrix
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
group = para_env%group
IF (.NOT. ASSOCIATED(blacs_matrix)) RETURN
CALL cp_fm_get_info(blacs_matrix, name=matrix_name, nrow_global=nrow_global, &
ncol_global=ncol_global)
ALLOCATE (matrix(nrow_global, ncol_global))
CALL cp_fm_get_submatrix(blacs_matrix, matrix)
! *** Get the matrix dimension and check the optional arguments ***
CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set)
CALL get_qs_kind_set(qs_kind_set=qs_kind_set, nsgf=nsgf)
IF (PRESENT(first_row)) THEN
row1 = MAX(1, first_row)
ELSE
row1 = 1
END IF
IF (PRESENT(last_row)) THEN
row2 = MIN(nsgf, last_row)
ELSE
row2 = nsgf
END IF
IF (PRESENT(first_col)) THEN
col1 = MAX(1, first_col)
ELSE
col1 = 1
END IF
IF (PRESENT(last_col)) THEN
col2 = MIN(nsgf, last_col)
ELSE
col2 = nsgf
END IF
IF (PRESENT(omit_headers)) THEN
my_omit_headers = omit_headers
ELSE
my_omit_headers = .FALSE.
END IF
CALL write_matrix_sym(matrix, matrix_name, before, after, qs_env, para_env, &
row1, row2, col1, col2, output_unit, omit_headers=my_omit_headers)
! *** Release work storage ***
IF (ASSOCIATED(matrix)) THEN
DEALLOCATE (matrix)
END IF
END SUBROUTINE write_fm_with_basis_info
! **************************************************************************************************
!> \brief ...
!> \param sparse_matrix ...
!> \param before ...
!> \param after ...
!> \param qs_env ...
!> \param para_env ...
!> \param first_row ...
!> \param last_row ...
!> \param first_col ...
!> \param last_col ...
!> \param scale ...
!> \param output_unit ...
!> \param omit_headers Write only the matrix data, not the row/column headers
! **************************************************************************************************
SUBROUTINE cp_dbcsr_write_sparse_matrix(sparse_matrix, before, after, qs_env, para_env, &
first_row, last_row, first_col, last_col, scale, &
output_unit, omit_headers)
TYPE(dbcsr_type) :: sparse_matrix
INTEGER, INTENT(IN) :: before, after
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(cp_para_env_type), POINTER :: para_env
INTEGER, INTENT(IN), OPTIONAL :: first_row, last_row, first_col, last_col
REAL(dp), INTENT(IN), OPTIONAL :: scale
INTEGER, INTENT(IN) :: output_unit
LOGICAL, INTENT(IN), OPTIONAL :: omit_headers
CHARACTER(LEN=*), PARAMETER :: routineN = 'cp_dbcsr_write_sparse_matrix', &
routineP = moduleN//':'//routineN
CHARACTER(LEN=default_string_length) :: matrix_name
INTEGER :: col1, col2, dim_col, dim_row, group, &
row1, row2
LOGICAL :: my_omit_headers, print_sym
REAL(KIND=dp), DIMENSION(:, :), POINTER :: matrix
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
group = para_env%group
NULLIFY (matrix)
CALL copy_repl_dbcsr_to_repl_fm(sparse_matrix, matrix)
CALL mp_sum(matrix, group)
SELECT CASE (dbcsr_get_matrix_type(sparse_matrix))
CASE (dbcsr_type_symmetric)
CALL symmetrize_matrix(matrix, "upper_to_lower")
print_sym = .TRUE.
CASE (dbcsr_type_antisymmetric)
CALL symmetrize_matrix(matrix, "anti_upper_to_lower")
print_sym = .TRUE.
CASE (dbcsr_type_no_symmetry)
print_sym = .FALSE.
CASE DEFAULT
CPABORT("WRONG")
END SELECT
! *** Get the matrix dimension and check the optional arguments ***
CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set)
dim_row = SIZE(matrix, 1)
dim_col = SIZE(matrix, 2)
IF (PRESENT(first_row)) THEN
row1 = MAX(1, first_row)
ELSE
row1 = 1
END IF
IF (PRESENT(last_row)) THEN
row2 = MIN(dim_row, last_row)
ELSE
row2 = dim_row
END IF
IF (PRESENT(first_col)) THEN
col1 = MAX(1, first_col)
ELSE
col1 = 1
END IF
IF (PRESENT(last_col)) THEN
col2 = MIN(dim_col, last_col)
ELSE
col2 = dim_col
END IF
IF (PRESENT(scale)) THEN
matrix = matrix*scale
END IF
IF (PRESENT(omit_headers)) THEN
my_omit_headers = omit_headers
ELSE
my_omit_headers = .FALSE.
END IF
CALL dbcsr_get_info(sparse_matrix, name=matrix_name)
IF (print_sym) THEN
CALL write_matrix_sym(matrix, matrix_name, before, after, qs_env, para_env, &
row1, row2, col1, col2, output_unit, my_omit_headers)
ELSE
CALL write_matrix_gen(matrix, matrix_name, before, after, para_env, &
row1, row2, col1, col2, output_unit, my_omit_headers)
END IF
IF (ASSOCIATED(matrix)) THEN
DEALLOCATE (matrix)
END IF
END SUBROUTINE cp_dbcsr_write_sparse_matrix
! **************************************************************************************************
!> \brief ...
!> \param sparse_matrix ...
!> \param fm ...
! **************************************************************************************************
SUBROUTINE copy_repl_dbcsr_to_repl_fm(sparse_matrix, fm)
TYPE(dbcsr_type) :: sparse_matrix
REAL(KIND=dp), DIMENSION(:, :), POINTER :: fm
CHARACTER(len=*), PARAMETER :: routineN = 'copy_repl_dbcsr_to_repl_fm', &
routineP = moduleN//':'//routineN
INTEGER :: blk, col, handle, i, j, nblkcols_total, &
nblkrows_total, nc, nr, row
INTEGER, ALLOCATABLE, DIMENSION(:) :: c_offset, r_offset
INTEGER, DIMENSION(:), POINTER :: col_blk_size, row_blk_size
REAL(KIND=dp), DIMENSION(:, :), POINTER :: DATA
TYPE(dbcsr_iterator_type) :: iter
CALL timeset(routineN, handle)
IF (ASSOCIATED(fm)) DEALLOCATE (fm)
CALL dbcsr_get_info(matrix=sparse_matrix, &
col_blk_size=col_blk_size, &
row_blk_size=row_blk_size, &
nblkrows_total=nblkrows_total, &
nblkcols_total=nblkcols_total)
!> this should be precomputed somewhere else
ALLOCATE (r_offset(nblkrows_total), c_offset(nblkcols_total))
r_offset(1) = 1
DO row = 2, nblkrows_total
r_offset(row) = r_offset(row - 1) + row_blk_size(row - 1)
ENDDO
nr = SUM(row_blk_size)
c_offset(1) = 1
DO col = 2, nblkcols_total
c_offset(col) = c_offset(col - 1) + col_blk_size(col - 1)
ENDDO
nc = SUM(col_blk_size)
!<
ALLOCATE (fm(nr, nc))
fm(:, :) = 0.0_dp
CALL dbcsr_iterator_start(iter, sparse_matrix)
DO WHILE (dbcsr_iterator_blocks_left(iter))
CALL dbcsr_iterator_next_block(iter, row, col, DATA, blk)
DO j = 1, SIZE(DATA, 2)
DO i = 1, SIZE(DATA, 1)
fm(r_offset(row) + i - 1, c_offset(col) + j - 1) = DATA(i, j)
ENDDO
ENDDO
ENDDO
CALL dbcsr_iterator_stop(iter)
DEALLOCATE (r_offset, c_offset)
CALL timestop(handle)
END SUBROUTINE copy_repl_dbcsr_to_repl_fm
! **************************************************************************************************
!> \brief Write a matrix or a sub-matrix to the output unit (symmetric)
!> \param matrix ...
!> \param matrix_name ...
!> \param before ...
!> \param after ...
!> \param qs_env ...
!> \param para_env ...
!> \param first_row ...
!> \param last_row ...
!> \param first_col ...
!> \param last_col ...
!> \param output_unit ...
!> \param omit_headers Write only the matrix data, not the row/column headers
!> \author Creation (01.07.2003,MK)
! **************************************************************************************************
SUBROUTINE write_matrix_sym(matrix, matrix_name, before, after, qs_env, para_env, &
first_row, last_row, first_col, last_col, output_unit, omit_headers)
REAL(KIND=dp), DIMENSION(:, :), POINTER :: matrix
CHARACTER(LEN=*), INTENT(IN) :: matrix_name
INTEGER, INTENT(IN) :: before, after
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(cp_para_env_type), POINTER :: para_env
INTEGER, INTENT(IN) :: first_row, last_row, first_col, &
last_col, output_unit
LOGICAL, INTENT(IN) :: omit_headers
CHARACTER(LEN=*), PARAMETER :: routineN = 'write_matrix_sym', &
routineP = moduleN//':'//routineN
CHARACTER(LEN=2) :: element_symbol
CHARACTER(LEN=25) :: fmtstr1
CHARACTER(LEN=35) :: fmtstr2
CHARACTER(LEN=6), DIMENSION(:), POINTER :: sgf_symbol
INTEGER :: from, group, iatom, icol, ikind, irow, &
iset, isgf, ishell, iso, jcol, l, &
left, natom, ncol, ndigits, nset, &
nsgf, right, to, width
INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf
INTEGER, DIMENSION(:), POINTER :: nshell
INTEGER, DIMENSION(:, :), POINTER :: lshell
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(gto_basis_set_type), POINTER :: orb_basis_set
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
group = para_env%group
IF (output_unit > 0) THEN
CALL m_flush(output_unit)
CALL get_qs_env(qs_env=qs_env, &
qs_kind_set=qs_kind_set, &
atomic_kind_set=atomic_kind_set, &
particle_set=particle_set)
natom = SIZE(particle_set)
CALL get_qs_kind_set(qs_kind_set=qs_kind_set, nsgf=nsgf)
ALLOCATE (first_sgf(natom))
ALLOCATE (last_sgf(natom))
CALL get_particle_set(particle_set, qs_kind_set, &
first_sgf=first_sgf, &
last_sgf=last_sgf)
! *** Definition of the variable formats ***
fmtstr1 = "(/,T2,23X, ( X,I5, X))"
IF (omit_headers) THEN
fmtstr2 = "(T2, (1X,F . ))"
ELSE
fmtstr2 = "(T2,2I5,2X,A2,1X,A8, (1X,F . ))"
ENDIF
! *** Write headline ***
WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") TRIM(matrix_name)
! *** Write the variable format strings ***
ndigits = after
width = before + ndigits + 3
ncol = INT(56/width)
right = MAX((ndigits - 2), 1)
left = width - right - 5
WRITE (UNIT=fmtstr1(11:12), FMT="(I2)") ncol
WRITE (UNIT=fmtstr1(14:15), FMT="(I2)") left
WRITE (UNIT=fmtstr1(21:22), FMT="(I2)") right
IF (omit_headers) THEN
WRITE (UNIT=fmtstr2(6:7), FMT="(I2)") ncol
WRITE (UNIT=fmtstr2(13:14), FMT="(I2)") width - 1
WRITE (UNIT=fmtstr2(16:17), FMT="(I2)") ndigits
ELSE
WRITE (UNIT=fmtstr2(22:23), FMT="(I2)") ncol
WRITE (UNIT=fmtstr2(29:30), FMT="(I2)") width - 1
WRITE (UNIT=fmtstr2(32:33), FMT="(I2)") ndigits
END IF
! *** Write the matrix in the selected format ***
DO icol = first_col, last_col, ncol
from = icol
to = MIN((from + ncol - 1), last_col)
IF (.NOT. omit_headers) THEN
WRITE (UNIT=output_unit, FMT=fmtstr1) (jcol, jcol=from, to)
ENDIF
irow = 1
DO iatom = 1, natom
NULLIFY (orb_basis_set)
CALL get_atomic_kind(particle_set(iatom)%atomic_kind, &
kind_number=ikind, element_symbol=element_symbol)
CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set)
IF (ASSOCIATED(orb_basis_set)) THEN
CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
nset=nset, nshell=nshell, l=lshell, sgf_symbol=sgf_symbol)
isgf = 1
DO iset = 1, nset
DO ishell = 1, nshell(iset)
l = lshell(ishell, iset)
DO iso = 1, nso(l)
IF ((irow >= first_row) .AND. (irow <= last_row)) THEN
IF (omit_headers) THEN
WRITE (UNIT=output_unit, FMT=fmtstr2) &
(matrix(irow, jcol), jcol=from, to)
ELSE
WRITE (UNIT=output_unit, FMT=fmtstr2) &
irow, iatom, element_symbol, sgf_symbol(isgf), &
(matrix(irow, jcol), jcol=from, to)
END IF
END IF
isgf = isgf + 1
irow = irow + 1
END DO
END DO
END DO
IF ((irow >= first_row) .AND. (irow <= last_row)) THEN
WRITE (UNIT=output_unit, FMT="(A)")
END IF
ELSE
DO iso = first_sgf(iatom), last_sgf(iatom)
IF ((irow >= first_row) .AND. (irow <= last_row)) THEN
IF (omit_headers) THEN
WRITE (UNIT=output_unit, FMT=fmtstr2) &
(matrix(irow, jcol), jcol=from, to)
ELSE
WRITE (UNIT=output_unit, FMT=fmtstr2) &
irow, iatom, element_symbol, " ", &
(matrix(irow, jcol), jcol=from, to)
END IF
END IF
irow = irow + 1
END DO
IF ((irow >= first_row) .AND. (irow <= last_row)) THEN
WRITE (UNIT=output_unit, FMT="(A)")
END IF
END IF
END DO
END DO
WRITE (UNIT=output_unit, FMT="(/)")
DEALLOCATE (first_sgf)
DEALLOCATE (last_sgf)
END IF
CALL mp_sync(group)
IF (output_unit > 0) CALL m_flush(output_unit)
END SUBROUTINE write_matrix_sym
! **************************************************************************************************
!> \brief Write a matrix not necessarily symmetric (no index with atomic labels)
!> \param matrix ...
!> \param matrix_name ...
!> \param before ...
!> \param after ...
!> \param para_env ...
!> \param first_row ...
!> \param last_row ...
!> \param first_col ...
!> \param last_col ...
!> \param output_unit ...
!> \param omit_headers Write only the matrix data, not the row/column headers
!> \author Teodoro Laino [tlaino] - 10.2007 - University of Zurich
! **************************************************************************************************
SUBROUTINE write_matrix_gen(matrix, matrix_name, before, after, para_env, &
first_row, last_row, first_col, last_col, output_unit, omit_headers)
REAL(KIND=dp), DIMENSION(:, :), POINTER :: matrix
CHARACTER(LEN=*), INTENT(IN) :: matrix_name
INTEGER, INTENT(IN) :: before, after
TYPE(cp_para_env_type), POINTER :: para_env
INTEGER, INTENT(IN) :: first_row, last_row, first_col, &
last_col, output_unit
LOGICAL, INTENT(IN) :: omit_headers
CHARACTER(LEN=*), PARAMETER :: routineN = 'write_matrix_gen', &
routineP = moduleN//':'//routineN
CHARACTER(LEN=25) :: fmtstr1
CHARACTER(LEN=35) :: fmtstr2
INTEGER :: from, group, icol, irow, jcol, left, &
ncol, ndigits, right, to, width
group = para_env%group
IF (output_unit > 0) THEN
CALL m_flush(output_unit)
! *** Definition of the variable formats ***
fmtstr1 = "(/,T2,23X, ( X,I5, X))"
IF (omit_headers) THEN
fmtstr2 = "(T2, (1X,F . ))"
ELSE
fmtstr2 = "(T2, I5, 18X, (1X,F . ))"
END IF
! *** Write headline ***
WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") TRIM(matrix_name)
! *** Write the variable format strings ***
ndigits = after
width = before + ndigits + 3
ncol = INT(56/width)
right = MAX((ndigits - 2), 1)
left = width - right - 5
WRITE (UNIT=fmtstr1(11:12), FMT="(I2)") ncol
WRITE (UNIT=fmtstr1(14:15), FMT="(I2)") left
WRITE (UNIT=fmtstr1(21:22), FMT="(I2)") right
IF (omit_headers) THEN
WRITE (UNIT=fmtstr2(6:7), FMT="(I2)") ncol
WRITE (UNIT=fmtstr2(13:14), FMT="(I2)") width - 1
WRITE (UNIT=fmtstr2(16:17), FMT="(I2)") ndigits
ELSE
WRITE (UNIT=fmtstr2(22:23), FMT="(I2)") ncol
WRITE (UNIT=fmtstr2(29:30), FMT="(I2)") width - 1
WRITE (UNIT=fmtstr2(32:33), FMT="(I2)") ndigits
ENDIF
! *** Write the matrix in the selected format ***
DO icol = first_col, last_col, ncol
from = icol
to = MIN((from + ncol - 1), last_col)
IF (.NOT. omit_headers) THEN
WRITE (UNIT=output_unit, FMT=fmtstr1) (jcol, jcol=from, to)
END IF
irow = 1
DO irow = first_row, last_row
IF (omit_headers) THEN
WRITE (UNIT=output_unit, FMT=fmtstr2) &
irow, (matrix(irow, jcol), jcol=from, to)
ELSE
WRITE (UNIT=output_unit, FMT=fmtstr2) &
(matrix(irow, jcol), jcol=from, to)
END IF
END DO
END DO
WRITE (UNIT=output_unit, FMT="(/)")
END IF
CALL mp_sync(group)
IF (output_unit > 0) CALL m_flush(output_unit)
END SUBROUTINE write_matrix_gen
! **************************************************************************************************
!> \brief Print the distribution of a sparse matrix.
!> \param matrix ...
!> \param output_unit ...
!> \param para_env ...
!> \par History
!> Creation (25.06.2003,MK)
! **************************************************************************************************
SUBROUTINE cp_dbcsr_write_matrix_dist(matrix, output_unit, para_env)
TYPE(dbcsr_type) :: matrix
INTEGER, INTENT(IN) :: output_unit
TYPE(cp_para_env_type), POINTER :: para_env
CHARACTER(LEN=*), PARAMETER :: routineN = 'cp_dbcsr_write_matrix_dist', &
routineP = moduleN//':'//routineN
LOGICAL, PARAMETER :: full_output = .FALSE.
CHARACTER :: matrix_type
CHARACTER(LEN=default_string_length) :: matrix_name
INTEGER :: group, handle, ipe, mype, natom, &
nblock_max, nelement_max, npe, nrow, &
tmp(2)
INTEGER(KIND=int_8) :: nblock_sum, nblock_tot, nelement_sum
INTEGER, ALLOCATABLE, DIMENSION(:) :: nblock, nelement
LOGICAL :: ionode
REAL(KIND=dp) :: occupation
TYPE(cp_logger_type), POINTER :: logger
NULLIFY (logger)
logger => cp_get_default_logger()
CALL timeset(routineN, handle)
group = para_env%group
ionode = para_env%ionode
mype = para_env%mepos + 1
npe = para_env%num_pe
! *** Allocate work storage ***
ALLOCATE (nblock(npe))
nblock(:) = 0
ALLOCATE (nelement(npe))
nelement(:) = 0
nblock(mype) = dbcsr_get_num_blocks(matrix)
nelement(mype) = dbcsr_get_data_size(matrix)
CALL dbcsr_get_info(matrix=matrix, &
name=matrix_name, &
matrix_type=matrix_type, &
nblkrows_total=natom, &
nfullrows_total=nrow)
IF (full_output) THEN
! XXXXXXXX should gather/scatter this on ionode
CALL mp_sum(nblock, group)
CALL mp_sum(nelement, group)
nblock_sum = SUM(INT(nblock, KIND=int_8))
nelement_sum = SUM(INT(nelement, KIND=int_8))
ELSE
nblock_sum = nblock(mype)
nblock_max = nblock(mype)
nelement_sum = nelement(mype)
nelement_max = nelement(mype)
CALL mp_sum(nblock_sum, group)
CALL mp_sum(nelement_sum, group)
tmp = (/nblock_max, nelement_max/)
CALL mp_max(tmp, group)
nblock_max = tmp(1); nelement_max = tmp(2)
ENDIF
IF (matrix_type == dbcsr_type_symmetric .OR. &
matrix_type == dbcsr_type_antisymmetric) THEN
nblock_tot = INT(natom, KIND=int_8)*INT(natom + 1, KIND=int_8)/2
ELSE
nblock_tot = INT(natom, KIND=int_8)**2
END IF
occupation = -1.0_dp
IF (nblock_tot .NE. 0) occupation = 100.0_dp*REAL(nblock_sum, dp)/REAL(nblock_tot, dp)
IF (ionode) THEN
WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") &
"DISTRIBUTION OF THE "//TRIM(matrix_name)
IF (full_output) THEN
WRITE (UNIT=output_unit, FMT="(/,T3,A,/,/,(I9,T27,I10,T55,I10))") &
"Process Number of matrix blocks Number of matrix elements", &
(ipe - 1, nblock(ipe), nelement(ipe), ipe=1, npe)
WRITE (UNIT=output_unit, FMT="(/,T7,A3,T27,I10,T55,I10)") &
"Sum", nblock_sum, nelement_sum
WRITE (UNIT=output_unit, FMT="(/,T7,A3,T27,I10,A,F5.1,A,T55,I10,A,F5.1,A)") &
" of", nblock_tot, " (", occupation, " % occupation)"
ELSE
WRITE (UNIT=output_unit, FMT="(T15,A,T68,I13)") "Number of non-zero blocks:", nblock_sum
WRITE (UNIT=output_unit, FMT="(T15,A,T75,F6.2)") "Percentage non-zero blocks:", occupation
WRITE (UNIT=output_unit, FMT="(T15,A,T68,I13)") "Average number of blocks per CPU:", &
(nblock_sum + npe - 1)/npe
WRITE (UNIT=output_unit, FMT="(T15,A,T68,I13)") "Maximum number of blocks per CPU:", nblock_max
WRITE (UNIT=output_unit, FMT="(T15,A,T68,I13)") "Average number of matrix elements per CPU:", &
(nelement_sum + npe - 1)/npe
WRITE (UNIT=output_unit, FMT="(T15,A,T68,I13)") "Maximum number of matrix elements per CPU:", &
nelement_max
ENDIF
END IF
! *** Release work storage ***
DEALLOCATE (nblock)
DEALLOCATE (nelement)
CALL timestop(handle)
END SUBROUTINE cp_dbcsr_write_matrix_dist
END MODULE cp_dbcsr_output