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DBX: Replace individual getters with dbcsr_get_info

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Ole Schütt 2025-02-19 12:35:05 +01:00 • committed by Ole Schütt
parent 99d93919de
commit bd6578ab8f
12 changed files with 73 additions and 178 deletions
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19
src/almo_scf.F
View file

@ -52,9 +52,8 @@ MODULE almo_scf
dbcsr_distribution_get, dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, &
dbcsr_get_info, dbcsr_get_stored_coordinates, dbcsr_iterator_blocks_left, &
dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, &
dbcsr_multiply, dbcsr_nblkcols_total, dbcsr_nblkrows_total, dbcsr_p_type, dbcsr_release, &
dbcsr_reserve_block2d, dbcsr_scale, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry, &
dbcsr_type_symmetric, dbcsr_work_create
dbcsr_multiply, dbcsr_p_type, dbcsr_release, dbcsr_reserve_block2d, dbcsr_scale, &
dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_symmetric, dbcsr_work_create
USE cp_dbcsr_contrib, ONLY: dbcsr_init_random
USE cp_dbcsr_diag, ONLY: cp_dbcsr_syevd
USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm
@ -227,10 +226,9 @@ CONTAINS
! copy basic quantities
almo_scf_env%nspins = dft_control%nspins
almo_scf_env%natoms = dbcsr_nblkrows_total(matrix_s(1)%matrix)
almo_scf_env%nmolecules = SIZE(molecule_set)
CALL dbcsr_get_info(matrix_s(1)%matrix, nfullrows_total=naos)
almo_scf_env%naos = naos
CALL dbcsr_get_info(matrix_s(1)%matrix, &
nfullrows_total=almo_scf_env%naos, nblkrows_total=almo_scf_env%natoms)
!! retrieve smearing parameters, and check compatibility of methods requested
almo_scf_env%smear = dft_control%smear
@ -255,6 +253,7 @@ CONTAINS
nspins = almo_scf_env%nspins
nmols = almo_scf_env%nmolecules
natoms = almo_scf_env%natoms
naos = almo_scf_env%naos
! Define groups: either atomic or molecular
IF (almo_scf_env%domain_layout_mos == almo_domain_layout_molecular) THEN
@ -1401,12 +1400,10 @@ CONTAINS
CALL dbcsr_create(no_quench(1), &
template=almo_scf_env%matrix_t(1), &
matrix_type=dbcsr_type_no_symmetry)
CALL dbcsr_get_info(no_quench(1), distribution=dist)
CALL dbcsr_get_info(no_quench(1), distribution=dist, &
nblkrows_total=nblkrows_tot, nblkcols_total=nblkcols_tot)
CALL dbcsr_distribution_get(dist, mynode=mynode)
CALL dbcsr_work_create(no_quench(1), &
work_mutable=.TRUE.)
nblkrows_tot = dbcsr_nblkrows_total(no_quench(1))
nblkcols_tot = dbcsr_nblkcols_total(no_quench(1))
CALL dbcsr_work_create(no_quench(1), work_mutable=.TRUE.)
! RZK-warning: is it a quadratic-scaling routine?
! As a matter of fact it is! But this block treats
! fully delocalized MOs. So it is unavoidable.

28
src/almo_scf_methods.F
View file

@ -24,9 +24,9 @@ MODULE almo_scf_methods
dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, dbcsr_get_block_p, dbcsr_get_diag, &
dbcsr_get_info, dbcsr_get_stored_coordinates, dbcsr_iterator_blocks_left, &
dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, &
dbcsr_multiply, dbcsr_nblkcols_total, dbcsr_nblkrows_total, dbcsr_print, dbcsr_release, &
dbcsr_reserve_block2d, dbcsr_scale_by_vector, dbcsr_set, dbcsr_set_diag, dbcsr_transposed, &
dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_symmetric, dbcsr_work_create
dbcsr_multiply, dbcsr_print, dbcsr_release, dbcsr_reserve_block2d, dbcsr_scale_by_vector, &
dbcsr_set, dbcsr_set_diag, dbcsr_transposed, dbcsr_type, dbcsr_type_no_symmetry, &
dbcsr_type_symmetric, dbcsr_work_create
USE cp_dbcsr_cholesky, ONLY: cp_dbcsr_cholesky_decompose,&
cp_dbcsr_cholesky_invert
USE cp_dbcsr_contrib, ONLY: dbcsr_frobenius_norm,&
@ -103,11 +103,10 @@ CONTAINS
REAL(KIND=dp), DIMENSION(:, :), POINTER :: p_new_block
TYPE(dbcsr_distribution_type) :: dist
CALL dbcsr_get_info(matrix, distribution=dist)
CALL dbcsr_get_info(matrix, distribution=dist, &
nblkrows_total=nblkrows_tot, nblkcols_total=nblkcols_tot)
CALL dbcsr_distribution_get(dist, mynode=mynode)
CALL dbcsr_work_create(matrix, work_mutable=.TRUE.)
nblkrows_tot = dbcsr_nblkrows_total(matrix)
nblkcols_tot = dbcsr_nblkcols_total(matrix)
DO row = 1, nblkrows_tot
DO col = 1, nblkcols_tot
tr = .FALSE.
@ -155,7 +154,7 @@ CONTAINS
DO ispin = 1, almo_scf_env%nspins
ndomains = dbcsr_nblkcols_total(almo_scf_env%quench_t(ispin))
CALL dbcsr_get_info(almo_scf_env%quench_t(ispin), nblkcols_total=ndomains)
! 0. Create KS_xx
CALL construct_submatrices( &
@ -1799,13 +1798,11 @@ CONTAINS
REAL(KIND=dp), DIMENSION(:, :), POINTER :: p_new_block
TYPE(dbcsr_distribution_type) :: dist
CALL dbcsr_get_info(matrix, distribution=dist)
CALL dbcsr_get_info(matrix, distribution=dist, nblkrows_total=nblkrows_tot)
CALL dbcsr_distribution_get(dist, mynode=mynode)
!mynode = dbcsr_mp_mynode(dbcsr_distribution_mp(dbcsr_distribution(matrix)))
CALL dbcsr_work_create(matrix, work_mutable=.TRUE.)
nblkrows_tot = dbcsr_nblkrows_total(matrix)
DO row = 1, nblkrows_tot
IF (nocc_of_domain(row) == 0) THEN
tr = .FALSE.
@ -2150,7 +2147,7 @@ CONTAINS
CPABORT("TRIMMER MATRIX IS REQUIRED")
END IF
ndomains = dbcsr_nblkcols_total(dpattern)
CALL dbcsr_get_info(dpattern, nblkcols_total=ndomains)
ALLOCATE (subm_in(ndomains))
ALLOCATE (subm_temp(ndomains))
@ -2487,7 +2484,7 @@ CONTAINS
CALL timeset(routineN, handle)
ndomains = dbcsr_nblkcols_total(dpattern)
CALL dbcsr_get_info(dpattern, nblkcols_total=ndomains)
CPASSERT(SIZE(subm_s_sqrt) .EQ. ndomains)
CPASSERT(SIZE(subm_s_sqrt_inv) .EQ. ndomains)
ALLOCATE (subm_s(ndomains))
@ -2559,7 +2556,7 @@ CONTAINS
CALL timeset(routineN, handle)
ndomains = dbcsr_nblkcols_total(dpattern)
CALL dbcsr_get_info(dpattern, nblkcols_total=ndomains)
CPASSERT(SIZE(subm_s_inv) .EQ. ndomains)
ALLOCATE (subm_s(ndomains))
@ -2650,7 +2647,7 @@ CONTAINS
CALL dbcsr_release(m_tmp_no_1)
CALL dbcsr_release(m_tmp_no_2)
ndomains = dbcsr_nblkcols_total(dpattern)
CALL dbcsr_get_info(dpattern, nblkcols_total=ndomains)
CPASSERT(SIZE(subm_r_down) .EQ. ndomains)
CALL construct_submatrices(matrix_r, subm_r_down, &
@ -3221,8 +3218,7 @@ CONTAINS
CALL timeset(routineN, handle)
ndomains = dbcsr_nblkcols_total(dpattern)
CALL dbcsr_get_info(dpattern, group=group)
CALL dbcsr_get_info(dpattern, group=group, nblkcols_total=ndomains)
ALLOCATE (subm_no(ndomains), subm_nn(ndomains))
CALL init_submatrices(subm_no)

18
src/almo_scf_optimizer.F
View file

@ -43,9 +43,9 @@ MODULE almo_scf_optimizer
dbcsr_distribution_get, dbcsr_distribution_type, dbcsr_dot, dbcsr_filter, dbcsr_finalize, &
dbcsr_get_block_p, dbcsr_get_diag, dbcsr_get_info, dbcsr_iterator_blocks_left, &
dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, &
dbcsr_multiply, dbcsr_nblkcols_total, dbcsr_nblkrows_total, dbcsr_p_type, &
dbcsr_print_block_sum, dbcsr_release, dbcsr_reserve_block2d, dbcsr_scale, dbcsr_set, &
dbcsr_set_diag, dbcsr_type, dbcsr_type_no_symmetry, dbcsr_work_create
dbcsr_multiply, dbcsr_p_type, dbcsr_print_block_sum, dbcsr_release, dbcsr_reserve_block2d, &
dbcsr_scale, dbcsr_set, dbcsr_set_diag, dbcsr_type, dbcsr_type_no_symmetry, &
dbcsr_work_create
USE cp_dbcsr_cholesky, ONLY: cp_dbcsr_cholesky_decompose,&
cp_dbcsr_cholesky_invert,&
cp_dbcsr_cholesky_restore
@ -6388,11 +6388,9 @@ CONTAINS
CPABORT("mathematica files: serial code only")
END IF
nblkrows_tot = dbcsr_nblkrows_total(matrix)
nblkcols_tot = dbcsr_nblkcols_total(matrix)
CALL dbcsr_get_info(matrix, row_blk_size=ao_blk_sizes, col_blk_size=mo_blk_sizes, &
nblkrows_total=nblkrows_tot, nblkcols_total=nblkcols_tot)
CPASSERT(nblkrows_tot == nblkcols_tot)
CALL dbcsr_get_info(matrix, row_blk_size=ao_blk_sizes)
CALL dbcsr_get_info(matrix, col_blk_size=mo_blk_sizes)
ALLOCATE (mo_block_sizes(nblkcols_tot), ao_block_sizes(nblkcols_tot))
mo_block_sizes(:) = mo_blk_sizes(:)
ao_block_sizes(:) = ao_blk_sizes(:)
@ -8375,11 +8373,9 @@ CONTAINS
CPABORT("serial code only")
END IF
nblkrows_tot = dbcsr_nblkrows_total(quench_t)
nblkcols_tot = dbcsr_nblkcols_total(quench_t)
CALL dbcsr_get_info(quench_t, row_blk_size=ao_blk_sizes, col_blk_size=mo_blk_sizes, &
nblkrows_total=nblkrows_tot, nblkcols_total=nblkcols_tot)
CPASSERT(nblkrows_tot == nblkcols_tot)
CALL dbcsr_get_info(quench_t, row_blk_size=ao_blk_sizes)
CALL dbcsr_get_info(quench_t, col_blk_size=mo_blk_sizes)
ALLOCATE (mo_block_sizes(nblkcols_tot), ao_block_sizes(nblkcols_tot))
ALLOCATE (ao_domain_sizes(nblkcols_tot))
mo_block_sizes(:) = mo_blk_sizes(:)

25
src/almo_scf_qs.F
View file

@ -26,9 +26,9 @@ MODULE almo_scf_qs
dbcsr_complete_redistribute, dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, &
dbcsr_distribution_get, dbcsr_distribution_new, dbcsr_distribution_release, &
dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, dbcsr_get_block_p, dbcsr_get_info, &
dbcsr_get_num_blocks, dbcsr_get_stored_coordinates, dbcsr_multiply, dbcsr_nblkcols_total, &
dbcsr_nblkrows_total, dbcsr_p_type, dbcsr_release, dbcsr_reserve_block2d, dbcsr_set, &
dbcsr_type, dbcsr_type_no_symmetry, dbcsr_work_create
dbcsr_get_num_blocks, dbcsr_get_stored_coordinates, dbcsr_multiply, dbcsr_p_type, &
dbcsr_release, dbcsr_reserve_block2d, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry, &
dbcsr_work_create
USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set
USE cp_fm_struct, ONLY: cp_fm_struct_create,&
@ -290,8 +290,7 @@ CONTAINS
! startQQQ - this part of the code scales quadratically
! therefore it is replaced with a less general but linear scaling algorithm below
! the quadratic algorithm is kept to be re-written later
!QQQnblkrows_tot = dbcsr_nblkrows_total(matrix_new)
!QQQnblkcols_tot = dbcsr_nblkcols_total(matrix_new)
!QQQCALL dbcsr_get_info(matrix_new, nblkrows_total=nblkrows_tot, nblkcols_total=nblkcols_tot)
!QQQDO row = 1, nblkrows_tot
!QQQ DO col = 1, nblkcols_tot
!QQQ tr = .FALSE.
@ -347,7 +346,7 @@ CONTAINS
! endQQQ - end of the quadratic part
! start linear-scaling replacement:
! works only for molecular blocks AND molecular distributions
nblkrows_tot = dbcsr_nblkrows_total(matrix_new)
CALL dbcsr_get_info(matrix_new, nblkrows_total=nblkrows_tot)
DO row = 1, nblkrows_tot
tr = .FALSE.
iblock_row = row
@ -933,13 +932,9 @@ CONTAINS
init_domains=.FALSE.)
! initialize distance quencher
CALL dbcsr_work_create(almo_scf_env%quench_t(ispin), &
work_mutable=.TRUE.)
nblkrows_tot = dbcsr_nblkrows_total(almo_scf_env%quench_t(ispin))
nblkcols_tot = dbcsr_nblkcols_total(almo_scf_env%quench_t(ispin))
CALL dbcsr_get_info(almo_scf_env%quench_t(ispin), distribution=dist)
CALL dbcsr_work_create(almo_scf_env%quench_t(ispin), work_mutable=.TRUE.)
CALL dbcsr_get_info(almo_scf_env%quench_t(ispin), distribution=dist, &
nblkrows_total=nblkrows_tot, nblkcols_total=nblkcols_tot)
CALL dbcsr_distribution_get(dist, numnodes=nNodes, group=GroupID, mynode=mynode)
CALL group%set_handle(groupid)
@ -1508,8 +1503,8 @@ CONTAINS
!mynode = dbcsr_mp_mynode(dbcsr_distribution_mp(&
! dbcsr_distribution(almo_scf_env%quench_t(ispin))))
!nblkrows_tot = dbcsr_nblkrows_total(almo_scf_env%quench_t(ispin))
!nblkcols_tot = dbcsr_nblkcols_total(almo_scf_env%quench_t(ispin))
!CALL dbcsr_get_info(almo_scf_env%quench_t(ispin), distribution=dist, &
! nblkrows_total=nblkrows_tot, nblkcols_total=nblkcols_tot)
!DO row = 1, nblkrows_tot
! DO col = 1, nblkcols_tot
! tr = .FALSE.

9
src/ct_methods.F
View file

@ -17,9 +17,8 @@ MODULE ct_methods
dbcsr_distribution_get, dbcsr_distribution_type, dbcsr_dot, dbcsr_filter, dbcsr_finalize, &
dbcsr_get_diag, dbcsr_get_info, dbcsr_get_stored_coordinates, dbcsr_iterator_blocks_left, &
dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, &
dbcsr_multiply, dbcsr_nblkcols_total, dbcsr_nblkrows_total, dbcsr_release, &
dbcsr_reserve_block2d, dbcsr_scale, dbcsr_set, dbcsr_set_diag, dbcsr_transposed, &
dbcsr_type, dbcsr_type_no_symmetry, dbcsr_work_create
dbcsr_multiply, dbcsr_release, dbcsr_reserve_block2d, dbcsr_scale, dbcsr_set, &
dbcsr_set_diag, dbcsr_transposed, dbcsr_type, dbcsr_type_no_symmetry, dbcsr_work_create
USE cp_dbcsr_cholesky, ONLY: cp_dbcsr_cholesky_decompose,&
cp_dbcsr_cholesky_invert
USE cp_dbcsr_contrib, ONLY: dbcsr_frobenius_norm,&
@ -1226,11 +1225,9 @@ CONTAINS
! use an ugly hack to set all elements of tmp to 1
! because dbcsr_set does not do it (despite its name)
!CALL dbcsr_set(tmp,1.0_dp)
CALL dbcsr_get_info(tmp, distribution=dist)
CALL dbcsr_get_info(tmp, distribution=dist, nblkrows_total=nblkrows_tot, nblkcols_total=nblkcols_tot)
CALL dbcsr_distribution_get(dist, mynode=mynode)
CALL dbcsr_work_create(tmp, work_mutable=.TRUE.)
nblkrows_tot = dbcsr_nblkrows_total(tmp)
nblkcols_tot = dbcsr_nblkcols_total(tmp)
DO row = 1, nblkrows_tot
DO col = 1, nblkcols_tot
tr = .FALSE.

76
src/dbx/cp_dbcsr_api.F
View file

@ -42,12 +42,8 @@ MODULE cp_dbcsr_api
dbcsr_iterator_stop_prv => dbcsr_iterator_stop, &
dbcsr_iterator_type_prv => dbcsr_iterator_type, &
dbcsr_mp_grid_setup_prv => dbcsr_mp_grid_setup, dbcsr_multiply_prv => dbcsr_multiply, &
dbcsr_nblkcols_total_prv => dbcsr_nblkcols_total, &
dbcsr_nblkrows_total_prv => dbcsr_nblkrows_total, &
dbcsr_nfullcols_total_prv => dbcsr_nfullcols_total, &
dbcsr_nfullrows_total_prv => dbcsr_nfullrows_total, dbcsr_no_transpose, &
dbcsr_print_block_sum_prv => dbcsr_print_block_sum, dbcsr_print_config, &
dbcsr_print_prv => dbcsr_print, dbcsr_print_statistics, &
dbcsr_no_transpose, dbcsr_print_block_sum_prv => dbcsr_print_block_sum, &
dbcsr_print_config, dbcsr_print_prv => dbcsr_print, dbcsr_print_statistics, &
dbcsr_put_block_prv => dbcsr_put_block, dbcsr_release_prv => dbcsr_release, &
dbcsr_replicate_all_prv => dbcsr_replicate_all, &
dbcsr_reserve_all_blocks_prv => dbcsr_reserve_all_blocks, &
@ -144,13 +140,9 @@ MODULE cp_dbcsr_api
PUBLIC :: dbcsr_distribution_get
PUBLIC :: dbcsr_get_matrix_type
PUBLIC :: dbcsr_get_occupation
PUBLIC :: dbcsr_nblkrows_total
PUBLIC :: dbcsr_nblkcols_total
PUBLIC :: dbcsr_get_num_blocks
PUBLIC :: dbcsr_get_data_size
PUBLIC :: dbcsr_has_symmetry
PUBLIC :: dbcsr_nfullrows_total
PUBLIC :: dbcsr_nfullcols_total
PUBLIC :: dbcsr_get_stored_coordinates
PUBLIC :: dbcsr_valid_index
@ -1150,70 +1142,6 @@ CONTAINS
END IF
END SUBROUTINE dbcsr_multiply
! **************************************************************************************************
!> \brief ...
!> \param matrix ...
!> \return ...
! **************************************************************************************************
FUNCTION dbcsr_nblkcols_total(matrix) RESULT(nblkcols_total)
TYPE(dbcsr_type), INTENT(IN) :: matrix
INTEGER :: nblkcols_total
IF (USE_DBCSR_BACKEND) THEN
nblkcols_total = dbcsr_nblkcols_total_prv(matrix%dbcsr)
ELSE
CPABORT("Not yet implemented for DBM.")
END IF
END FUNCTION dbcsr_nblkcols_total
! **************************************************************************************************
!> \brief ...
!> \param matrix ...
!> \return ...
! **************************************************************************************************
FUNCTION dbcsr_nblkrows_total(matrix) RESULT(nblkrows_total)
TYPE(dbcsr_type), INTENT(IN) :: matrix
INTEGER :: nblkrows_total
IF (USE_DBCSR_BACKEND) THEN
nblkrows_total = dbcsr_nblkrows_total_prv(matrix%dbcsr)
ELSE
CPABORT("Not yet implemented for DBM.")
END IF
END FUNCTION dbcsr_nblkrows_total
! **************************************************************************************************
!> \brief ...
!> \param matrix ...
!> \return ...
! **************************************************************************************************
FUNCTION dbcsr_nfullcols_total(matrix) RESULT(nfullcols_total)
TYPE(dbcsr_type), INTENT(IN) :: matrix
INTEGER :: nfullcols_total
IF (USE_DBCSR_BACKEND) THEN
nfullcols_total = dbcsr_nfullcols_total_prv(matrix%dbcsr)
ELSE
CPABORT("Not yet implemented for DBM.")
END IF
END FUNCTION dbcsr_nfullcols_total
! **************************************************************************************************
!> \brief ...
!> \param matrix ...
!> \return ...
! **************************************************************************************************
FUNCTION dbcsr_nfullrows_total(matrix) RESULT(nfullrows_total)
TYPE(dbcsr_type), INTENT(IN) :: matrix
INTEGER :: nfullrows_total
IF (USE_DBCSR_BACKEND) THEN
nfullrows_total = dbcsr_nfullrows_total_prv(matrix%dbcsr)
ELSE
CPABORT("Not yet implemented for DBM.")
END IF
END FUNCTION dbcsr_nfullrows_total
! **************************************************************************************************
!> \brief ...
!> \param matrix ...

19
src/dbx/cp_dbcsr_contrib.F
View file

@ -9,8 +9,7 @@ MODULE cp_dbcsr_contrib
USE cp_dbcsr_api, ONLY: &
dbcsr_clear, dbcsr_finalize, dbcsr_get_block_p, dbcsr_get_info, dbcsr_has_symmetry, &
dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, &
dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_nblkcols_total, dbcsr_nblkrows_total, &
dbcsr_nfullcols_total, dbcsr_nfullrows_total, dbcsr_put_block, dbcsr_reserve_all_blocks, &
dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_put_block, dbcsr_reserve_all_blocks, &
dbcsr_type
USE dbm_tests, ONLY: generate_larnv_seed
USE kinds, ONLY: dp
@ -39,14 +38,17 @@ CONTAINS
CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_hadamard_product'
INTEGER :: col, handle, row
INTEGER :: col, handle, nblkrows_tot_a, &
nblkrows_tot_b, nblkrows_tot_c, row
LOGICAL :: found_b
REAL(KIND=dp), DIMENSION(:, :), POINTER :: block_a, block_b
TYPE(dbcsr_iterator_type) :: iter
CALL timeset(routineN, handle)
IF (dbcsr_nblkrows_total(matrix_a) .NE. dbcsr_nblkrows_total(matrix_b) .OR. &
dbcsr_nblkrows_total(matrix_c) .NE. dbcsr_nblkrows_total(matrix_a)) THEN
CALL dbcsr_get_info(matrix_a, nblkrows_total=nblkrows_tot_a)
CALL dbcsr_get_info(matrix_b, nblkrows_total=nblkrows_tot_b)
CALL dbcsr_get_info(matrix_c, nblkrows_total=nblkrows_tot_c)
IF (nblkrows_tot_a /= nblkrows_tot_b .OR. nblkrows_tot_a /= nblkrows_tot_c) THEN
CPABORT("matrices not consistent")
END IF
@ -157,8 +159,7 @@ CONTAINS
CALL timeset(routineN, handle)
has_symmetry = dbcsr_has_symmetry(matrix)
nrow = dbcsr_nfullrows_total(matrix)
ncol = dbcsr_nfullcols_total(matrix)
CALL dbcsr_get_info(matrix, nfullrows_total=nrow, nfullcols_total=ncol)
CPASSERT(nrow == ncol)
ALLOCATE (buffer(nrow))
buffer = 0.0_dp
@ -208,9 +209,7 @@ CONTAINS
my_keep_sparsity = .FALSE.
IF (PRESENT(keep_sparsity)) my_keep_sparsity = keep_sparsity
IF (.NOT. my_keep_sparsity) CALL dbcsr_reserve_all_blocks(matrix)
nrow = dbcsr_nblkrows_total(matrix)
ncol = dbcsr_nblkcols_total(matrix)
CALL dbcsr_get_info(matrix, nblkrows_total=nrow, nblkcols_total=ncol)
CALL dbcsr_iterator_start(iter, matrix)
DO WHILE (dbcsr_iterator_blocks_left(iter))

4
src/dm_ls_scf_qs.F
View file

@ -19,7 +19,7 @@ MODULE dm_ls_scf_qs
dbcsr_complete_redistribute, dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, &
dbcsr_distribution_get, dbcsr_distribution_hold, dbcsr_distribution_new, &
dbcsr_distribution_release, dbcsr_distribution_type, dbcsr_finalize, dbcsr_get_info, &
dbcsr_multiply, dbcsr_nblkrows_total, dbcsr_p_type, dbcsr_release, dbcsr_set, dbcsr_type
dbcsr_multiply, dbcsr_p_type, dbcsr_release, dbcsr_set, dbcsr_type
USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set
USE cp_log_handling, ONLY: cp_get_default_logger,&
@ -127,7 +127,7 @@ CONTAINS
! do nothing
CASE (ls_cluster_molecular)
! create format of the clustered matrix
natom = dbcsr_nblkrows_total(matrix_qs)
CALL dbcsr_get_info(matrix_qs, nblkrows_total=natom)
nmol = MAXVAL(ls_mstruct%atom_to_molecule)
ALLOCATE (atom_to_cluster_primus(natom))
ALLOCATE (atom_to_cluster(natom))

13
src/domain_submatrix_methods.F
View file

@ -17,9 +17,8 @@ MODULE domain_submatrix_methods
dbcsr_distribution_get, dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, &
dbcsr_get_block_p, dbcsr_get_info, dbcsr_get_matrix_type, dbcsr_get_stored_coordinates, &
dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, &
dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_nblkcols_total, dbcsr_nblkrows_total, &
dbcsr_reserve_block2d, dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, &
dbcsr_type_symmetric, dbcsr_work_create
dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_reserve_block2d, dbcsr_type, &
dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, dbcsr_type_symmetric, dbcsr_work_create
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_get_default_unit_nr,&
cp_logger_type
@ -872,9 +871,7 @@ CONTAINS
CALL timeset(routineN, handle)
nblkrows_tot = dbcsr_nblkrows_total(matrix)
nblkcols_tot = dbcsr_nblkcols_total(matrix)
CALL dbcsr_get_info(matrix, nblkrows_total=nblkrows_tot, nblkcols_total=nblkcols_tot)
ndomains = nblkcols_tot ! RZK-warning not true for atomic distributions
CALL dbcsr_get_info(distr_pattern, distribution=pattern_dist)
CALL dbcsr_distribution_get(pattern_dist, numnodes=nNodes, group=GroupID, mynode=myNode)
@ -1368,9 +1365,7 @@ CONTAINS
unit_nr = -1
END IF
nblkrows_tot = dbcsr_nblkrows_total(matrix)
nblkcols_tot = dbcsr_nblkcols_total(matrix)
CALL dbcsr_get_info(matrix, nblkrows_total=nblkrows_tot, nblkcols_total=nblkcols_tot)
ndomains = nblkcols_tot ! RZK-warning not true for atomic distributions
ndomains2 = SIZE(submatrix)

14
src/mscfg_types.F
View file

@ -16,9 +16,8 @@ MODULE mscfg_types
dbcsr_add, dbcsr_complete_redistribute, dbcsr_create, dbcsr_distribution_get, &
dbcsr_distribution_new, dbcsr_distribution_release, dbcsr_distribution_type, &
dbcsr_finalize, dbcsr_get_info, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, &
dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_nfullcols_total, &
dbcsr_nfullrows_total, dbcsr_release, dbcsr_reserve_block2d, dbcsr_set, dbcsr_type, &
dbcsr_type_no_symmetry, dbcsr_work_create
dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_release, &
dbcsr_reserve_block2d, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry, dbcsr_work_create
USE kinds, ONLY: dp
#include "./base/base_uses.f90"
@ -141,9 +140,7 @@ CONTAINS
template=matrix_out, &
matrix_type=dbcsr_type_no_symmetry)
CALL dbcsr_set(matrix_out, 0.0_dp)
matrix_size(1) = dbcsr_nfullrows_total(matrix_out)
matrix_size(2) = dbcsr_nfullcols_total(matrix_out)
CALL dbcsr_get_info(matrix_out, nfullrows_total=matrix_size(1), nfullcols_total=matrix_size(2))
! assume that the initial offset is zero
offset(1) = 0
@ -153,9 +150,8 @@ CONTAINS
CPASSERT(iset .LE. mscfg_env%nmosets_of_frag(ifrag))
submatrix_size(1) = dbcsr_nfullrows_total(mscfg_env%mos_of_frag(ifrag, iset))
submatrix_size(2) = dbcsr_nfullcols_total(mscfg_env%mos_of_frag(ifrag, iset))
CALL dbcsr_get_info(mscfg_env%mos_of_frag(ifrag, iset), &
nfullrows_total=submatrix_size(1), nfullcols_total=submatrix_size(2))
CALL copy_submatrix_into_matrix(mscfg_env%mos_of_frag(ifrag, iset), &
matrix_temp, offset, submatrix_size, matrix_size)

14
src/qs_fb_distribution_methods.F
View file

@ -11,7 +11,6 @@ MODULE qs_fb_distribution_methods
USE cp_dbcsr_api, ONLY: dbcsr_distribution_get,&
dbcsr_distribution_type,&
dbcsr_get_info,&
dbcsr_nblkcols_total,&
dbcsr_p_type,&
dbcsr_type
USE cp_log_handling, ONLY: cp_get_default_logger,&
@ -454,18 +453,15 @@ CONTAINS
INTEGER, DIMENSION(:), INTENT(OUT) :: common_set_ids
INTEGER, INTENT(OUT) :: n_common_sets
INTEGER :: icol, nprows, pcol, prow
INTEGER :: icol, nblkcols_tot, nprows, pcol, prow
INTEGER, DIMENSION(:), POINTER :: col_dist
INTEGER, DIMENSION(:, :), POINTER :: pgrid
LOGICAL :: check_ok
TYPE(dbcsr_distribution_type) :: dbcsr_dist
check_ok = natoms .LE. dbcsr_nblkcols_total(dbcsr_mat)
CPASSERT(check_ok)
check_ok = SIZE(preferred_procs_set) .GE. natoms
CPASSERT(check_ok)
check_ok = SIZE(common_set_ids) .GE. natoms
CPASSERT(check_ok)
CALL dbcsr_get_info(dbcsr_mat, nblkcols_total=nblkcols_tot)
CPASSERT(natoms <= nblkcols_tot)
CPASSERT(SIZE(preferred_procs_set) >= natoms)
CPASSERT(SIZE(common_set_ids) >= natoms)
CALL dbcsr_get_info(dbcsr_mat, distribution=dbcsr_dist, proc_col_dist=col_dist)
CALL dbcsr_distribution_get(dbcsr_dist, pgrid=pgrid, nprows=nprows, npcols=n_common_sets)

12
src/qs_initial_guess.F
View file

@ -19,11 +19,11 @@ MODULE qs_initial_guess
gto_basis_set_type
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_api, ONLY: &
dbcsr_checksum, dbcsr_copy, dbcsr_dot, dbcsr_filter, dbcsr_get_diag, dbcsr_get_num_blocks, &
dbcsr_get_occupation, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, &
dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, &
dbcsr_nfullrows_total, dbcsr_p_type, dbcsr_release, dbcsr_scale, dbcsr_set, &
dbcsr_set_diag, dbcsr_type, dbcsr_verify_matrix
dbcsr_checksum, dbcsr_copy, dbcsr_dot, dbcsr_filter, dbcsr_get_diag, dbcsr_get_info, &
dbcsr_get_num_blocks, dbcsr_get_occupation, 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_scale, dbcsr_set, dbcsr_set_diag, &
dbcsr_type, dbcsr_verify_matrix
USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
copy_fm_to_dbcsr,&
cp_dbcsr_sm_fm_multiply,&
@ -1223,7 +1223,7 @@ CONTAINS
END DO
natom = SIZE(particle_set)
nao = dbcsr_nfullrows_total(pmat(1)%matrix)
CALL dbcsr_get_info(pmat(1)%matrix, nfullrows_total=nao)
IF (nspin == 1) THEN
maxocc = 2.0_dp
ELSE