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DBX: Make row/col_blk_size of dbcsr_create CONTIGUOUS

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This commit is contained in:
Ole Schütt 2025-02-15 15:43:02 +01:00 • committed by Ole Schütt
parent af576d3508
commit f05d45d108
51 changed files with 144 additions and 123 deletions
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4
src/almo_scf_qs.F
View file

@ -128,8 +128,8 @@ CONTAINS
INTEGER :: dimen, handle, hold, iatom, iblock_col, &
iblock_row, imol, mynode, natoms, &
nblkrows_tot, nlength, nmols, row
INTEGER, DIMENSION(:), POINTER :: blk_distr, blk_sizes, block_sizes_new, col_distr_new, &
col_sizes_new, distr_new_array, row_distr_new, row_sizes_new
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: blk_distr, blk_sizes, block_sizes_new, &
col_distr_new, col_sizes_new, distr_new_array, row_distr_new, row_sizes_new
LOGICAL :: active, one_dim_is_mo, tr
REAL(KIND=dp), DIMENSION(:, :), POINTER :: p_new_block
TYPE(dbcsr_distribution_type) :: dist_new, dist_qs

8
src/arnoldi/arnoldi_vector.F
View file

@ -86,7 +86,7 @@ CONTAINS
CHARACTER(LEN=*), PARAMETER :: routineN = 'create_col_vec_from_matrix'
INTEGER :: data_type, handle, npcols
INTEGER, DIMENSION(:), POINTER :: col_blk_size, col_dist, row_blk_size, &
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: col_blk_size, col_dist, row_blk_size, &
row_dist
TYPE(dbcsr_distribution_type) :: dist, dist_col_vec
@ -130,7 +130,7 @@ CONTAINS
CHARACTER(LEN=*), PARAMETER :: routineN = 'create_row_vec_from_matrix'
INTEGER :: data_type, handle, nprows
INTEGER, DIMENSION(:), POINTER :: col_blk_size, col_dist, row_blk_size, &
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: col_blk_size, col_dist, row_blk_size, &
row_dist
TYPE(dbcsr_distribution_type) :: dist, dist_row_vec
@ -174,7 +174,7 @@ CONTAINS
CHARACTER(LEN=*), PARAMETER :: routineN = 'create_replicated_col_vec_from_matrix'
INTEGER :: data_type, handle, i, npcols
INTEGER, DIMENSION(:), POINTER :: col_blk_size, col_dist, row_blk_size, &
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: col_blk_size, col_dist, row_blk_size, &
row_dist
TYPE(dbcsr_distribution_type) :: dist, dist_col_vec
@ -220,7 +220,7 @@ CONTAINS
CHARACTER(LEN=*), PARAMETER :: routineN = 'create_replicated_row_vec_from_matrix'
INTEGER :: data_type, handle, i, nprows
INTEGER, DIMENSION(:), POINTER :: col_blk_size, col_dist, row_blk_size, &
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: col_blk_size, col_dist, row_blk_size, &
row_dist
TYPE(dbcsr_distribution_type) :: dist, dist_row_vec

38
src/common/cp_array_utils.F
View file

@ -53,8 +53,6 @@ MODULE cp_array_utils
#:endfor
END INTERFACE
!***
#:for nametype1, type1, defaultFormatType1, lessQ in inst_params
! **************************************************************************************************
@ -63,9 +61,9 @@ MODULE cp_array_utils
!> 02.2003 created [fawzi]
!> \author fawzi
! **************************************************************************************************
type cp_1d_${nametype1}$_p_type
${type1}$, dimension(:), pointer :: array => NULL()
end type cp_1d_${nametype1}$_p_type
TYPE cp_1d_${nametype1}$_p_type
${type1}$, dimension(:), CONTIGUOUS, POINTER :: array => NULL()
END TYPE cp_1d_${nametype1}$_p_type
! **************************************************************************************************
!> \brief represent a pointer to a 2d array
@ -73,9 +71,9 @@ MODULE cp_array_utils
!> 02.2003 created [fawzi]
!> \author fawzi
! **************************************************************************************************
type cp_2d_${nametype1}$_p_type
${type1}$, dimension(:, :), pointer :: array => NULL()
end type cp_2d_${nametype1}$_p_type
TYPE cp_2d_${nametype1}$_p_type
${type1}$, dimension(:, :), CONTIGUOUS, POINTER :: array => NULL()
END TYPE cp_2d_${nametype1}$_p_type
! **************************************************************************************************
!> \brief represent a pointer to a 3d array
@ -83,9 +81,9 @@ MODULE cp_array_utils
!> 02.2003 created [fawzi]
!> \author fawzi
! **************************************************************************************************
type cp_3d_${nametype1}$_p_type
${type1}$, dimension(:, :, :), pointer :: array => NULL()
end type cp_3d_${nametype1}$_p_type
TYPE cp_3d_${nametype1}$_p_type
${type1}$, dimension(:, :, :), CONTIGUOUS, POINTER :: array => NULL()
END TYPE cp_3d_${nametype1}$_p_type
! **************************************************************************************************
!> \brief represent a pointer to a contiguous 1d array
@ -93,9 +91,9 @@ MODULE cp_array_utils
!> 02.2003 created [fawzi]
!> \author fawzi
! **************************************************************************************************
type cp_1d_${nametype1}$_cp_type
${type1}$, dimension(:), contiguous, pointer :: array => NULL()
end type cp_1d_${nametype1}$_cp_type
TYPE cp_1d_${nametype1}$_cp_type
${type1}$, dimension(:), CONTIGUOUS, POINTER :: array => NULL()
END TYPE cp_1d_${nametype1}$_cp_type
! **************************************************************************************************
!> \brief represent a pointer to a contiguous 2d array
@ -103,9 +101,9 @@ MODULE cp_array_utils
!> 02.2003 created [fawzi]
!> \author fawzi
! **************************************************************************************************
type cp_2d_${nametype1}$_cp_type
${type1}$, dimension(:, :), contiguous, pointer :: array => NULL()
end type cp_2d_${nametype1}$_cp_type
TYPE cp_2d_${nametype1}$_cp_type
${type1}$, dimension(:, :), CONTIGUOUS, POINTER :: array => NULL()
END TYPE cp_2d_${nametype1}$_cp_type
! **************************************************************************************************
!> \brief represent a pointer to a contiguous 3d array
@ -113,9 +111,9 @@ MODULE cp_array_utils
!> 02.2003 created [fawzi]
!> \author fawzi
! **************************************************************************************************
type cp_3d_${nametype1}$_cp_type
${type1}$, dimension(:, :, :), contiguous, pointer :: array => NULL()
end type cp_3d_${nametype1}$_cp_type
TYPE cp_3d_${nametype1}$_cp_type
${type1}$, dimension(:, :, :), CONTIGUOUS, POINTER :: array => NULL()
END TYPE cp_3d_${nametype1}$_cp_type
#:endfor

14
src/cp_dbcsr_operations.F
View file

@ -153,7 +153,7 @@ CONTAINS
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, CONTIGUOUS, 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
@ -220,7 +220,7 @@ CONTAINS
INTEGER :: group_handle, handle, ncol_block, &
nfullcols_total, nfullrows_total, &
nrow_block
INTEGER, DIMENSION(:), POINTER :: col_blk_size, row_blk_size
INTEGER, CONTIGUOUS, 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
@ -561,7 +561,7 @@ CONTAINS
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, &
INTEGER, CONTIGUOUS, 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
@ -705,7 +705,7 @@ CONTAINS
INTEGER :: data_type, k, my_symmetry_mode, nao, &
npcols, timing_handle
INTEGER, DIMENSION(:), POINTER :: col_blk_size_left, col_dist_left, &
INTEGER, CONTIGUOUS, 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
@ -881,7 +881,7 @@ CONTAINS
TYPE(dbcsr_type), INTENT(IN) :: template
INTEGER :: data_type, k_in
INTEGER, DIMENSION(:), POINTER :: col_blk_size_right_in, row_blk_size
INTEGER, CONTIGUOUS, 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)
@ -918,7 +918,7 @@ CONTAINS
CHARACTER :: mysym
INTEGER :: my_data_type, npcols, nprows
INTEGER, DIMENSION(:), POINTER :: col_blk_size, col_dist, row_blk_size, &
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: col_blk_size, col_dist, row_blk_size, &
row_dist
TYPE(dbcsr_distribution_type) :: dist_m_n, tmpl_dist
@ -968,7 +968,7 @@ CONTAINS
CHARACTER :: mysym
INTEGER :: my_data_type, npcols
INTEGER, DIMENSION(:), POINTER :: col_blk_size, col_dist, row_blk_size, &
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: col_blk_size, col_dist, row_blk_size, &
row_dist
TYPE(dbcsr_distribution_type) :: dist_m_n, tmpl_dist

37
src/dbx/cp_dbcsr_api.F
View file

@ -64,9 +64,10 @@ MODULE cp_dbcsr_api
dbcsr_type_real_default, dbcsr_type_symmetric, dbcsr_valid_index_prv => dbcsr_valid_index, &
dbcsr_verify_matrix_prv => dbcsr_verify_matrix, dbcsr_work_create_prv => dbcsr_work_create
USE dbm_api, ONLY: &
dbm_add, dbm_checksum, dbm_clear, dbm_copy, dbm_distribution_obj, dbm_iterator, &
dbm_redistribute, dbm_scale, dbm_type, dbm_zero
USE kinds, ONLY: dp,&
dbm_add, dbm_checksum, dbm_clear, dbm_copy, dbm_create, dbm_distribution_obj, &
dbm_iterator, dbm_redistribute, dbm_scale, dbm_type, dbm_zero
USE kinds, ONLY: default_string_length,&
dp,&
int_8
USE message_passing, ONLY: mp_comm_type
#include "../base/base_uses.f90"
@ -488,7 +489,7 @@ CONTAINS
CHARACTER(len=*), INTENT(IN) :: name
TYPE(dbcsr_distribution_type), INTENT(IN) :: dist
CHARACTER, INTENT(IN) :: matrix_type
INTEGER, DIMENSION(:), INTENT(INOUT), POINTER :: row_blk_size, col_blk_size
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: row_blk_size, col_blk_size
INTEGER, INTENT(IN), OPTIONAL :: nze, data_type
LOGICAL, INTENT(IN), OPTIONAL :: reuse_arrays, mutable_work
@ -498,7 +499,12 @@ CONTAINS
col_blk_size=col_blk_size, nze=nze, data_type=data_type, &
reuse_arrays=reuse_arrays, mutable_work=mutable_work)
ELSE
CPABORT("Not yet implemented for DBM.")
IF (matrix_type /= "N" .OR. PRESENT(nze) .OR. PRESENT(data_type) .OR. &
PRESENT(reuse_arrays) .OR. PRESENT(mutable_work)) THEN
CPABORT("Not yet implemented for DBM.")
END IF
CALL dbm_create(matrix%dbm, name=name, dist=dist%dbm, &
row_block_sizes=row_blk_size, col_block_sizes=col_blk_size)
END IF
END SUBROUTINE dbcsr_create_new
@ -525,11 +531,16 @@ CONTAINS
TYPE(dbcsr_distribution_type), INTENT(IN), &
OPTIONAL :: dist
CHARACTER, INTENT(IN), OPTIONAL :: matrix_type
INTEGER, DIMENSION(:), INTENT(INOUT), OPTIONAL, &
INTEGER, CONTIGUOUS, DIMENSION(:), OPTIONAL, &
POINTER :: row_blk_size, col_blk_size
INTEGER, INTENT(IN), OPTIONAL :: nze, data_type
LOGICAL, INTENT(IN), OPTIONAL :: reuse_arrays, mutable_work
CHARACTER :: my_matrix_type
CHARACTER(len=default_string_length) :: my_name
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: my_col_blk_size, my_row_blk_size
TYPE(dbcsr_distribution_type) :: my_dist
IF (USE_DBCSR_BACKEND) THEN
CALL dbcsr_create_prv(matrix=matrix%dbcsr, name=name, template=template%dbcsr, &
dist=dist%dbcsr, matrix_type=matrix_type, &
@ -537,7 +548,19 @@ CONTAINS
nze=nze, data_type=data_type, reuse_arrays=reuse_arrays, &
mutable_work=mutable_work)
ELSE
CPABORT("Not yet implemented for DBM.")
CALL dbcsr_get_info(template, name=my_name, matrix_type=my_matrix_type, distribution=my_dist, &
row_blk_size=my_row_blk_size, col_blk_size=my_col_blk_size)
IF (PRESENT(name)) my_name = name
IF (PRESENT(dist)) my_dist = dist
IF (PRESENT(matrix_type)) my_matrix_type = matrix_type
IF (PRESENT(row_blk_size)) my_row_blk_size = row_blk_size
IF (PRESENT(col_blk_size)) my_col_blk_size = col_blk_size
IF (my_matrix_type /= "N" .OR. PRESENT(nze) .OR. PRESENT(data_type) .OR. &
PRESENT(reuse_arrays) .OR. PRESENT(mutable_work)) THEN
CPABORT("Not yet implemented for DBM.")
END IF
CALL dbm_create(matrix%dbm, name=my_name, dist=my_dist%dbm, &
row_block_sizes=my_row_blk_size, col_block_sizes=my_col_blk_size)
END IF
END SUBROUTINE dbcsr_create_template

6
src/dm_ls_scf_qs.F
View file

@ -107,7 +107,7 @@ CONTAINS
ls_data_type, natom, nmol
INTEGER, ALLOCATABLE, DIMENSION(:), TARGET :: atom_to_cluster, atom_to_cluster_primus, &
clustered_blk_sizes, primus_of_mol
INTEGER, DIMENSION(:), POINTER :: clustered_col_dist, clustered_row_dist, &
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: clustered_col_dist, clustered_row_dist, &
ls_blk_sizes, ls_col_dist, ls_row_dist
TYPE(dbcsr_distribution_type) :: ls_dist, ls_dist_clustered
@ -220,7 +220,7 @@ CONTAINS
CHARACTER(len=*), PARAMETER :: routineN = 'matrix_qs_to_ls'
INTEGER :: handle
INTEGER, DIMENSION(:), POINTER :: pao_blk_sizes
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: pao_blk_sizes
TYPE(dbcsr_type) :: matrix_pao, matrix_tmp
TYPE(dbcsr_type), POINTER :: matrix_trafo
@ -315,7 +315,7 @@ CONTAINS
CHARACTER(len=*), PARAMETER :: routineN = 'matrix_ls_to_qs'
INTEGER :: handle
INTEGER, DIMENSION(:), POINTER :: pao_blk_sizes
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: pao_blk_sizes
LOGICAL :: my_keep_sparsity
TYPE(dbcsr_type) :: matrix_declustered, matrix_tmp1, &
matrix_tmp2

2
src/ed_analysis.F
View file

@ -131,8 +131,8 @@ CONTAINS
INTEGER :: handle, iatom, ikind, iorb, ispin, jorb, &
nao, natom, nimages, nkind, no, norb, &
nref, nspin
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: refbas_blk_sizes
INTEGER, DIMENSION(2) :: nocc
INTEGER, DIMENSION(:), POINTER :: refbas_blk_sizes
LOGICAL :: detailed_ener, do_hfx, ewald_correction, explicit, gapw, gapw_xc, &
ref_orb_canonical, skip_localize, uniform_occupation, uocc
REAL(KIND=dp) :: ateps, checksum, e1, e2, e_pot, ealpha, &

2
src/energy_corrections.F
View file

@ -2597,7 +2597,7 @@ CONTAINS
CHARACTER(LEN=*), PARAMETER :: routineN = 'mao_create_matrices'
INTEGER :: handle, ispin, nspins
INTEGER, DIMENSION(:), POINTER :: col_blk_sizes
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: col_blk_sizes
TYPE(dbcsr_distribution_type) :: dbcsr_dist
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mao_coef
TYPE(dbcsr_type) :: cgmat

2
src/gw_utils.F
View file

@ -2904,7 +2904,7 @@ CONTAINS
INTEGER :: handle, img, nimages_scf_desymm
INTEGER, ALLOCATABLE, DIMENSION(:) :: sizes_RI
INTEGER, DIMENSION(:), POINTER :: col_bsize, row_bsize
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: col_bsize, row_bsize
TYPE(cp_blacs_env_type), POINTER :: blacs_env
TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_V_tr_R
TYPE(dbcsr_distribution_type) :: dbcsr_dist

8
src/hfx_ri.F
View file

@ -455,8 +455,8 @@ CONTAINS
INTEGER, ALLOCATABLE, DIMENSION(:) :: dist_AO_1, dist_AO_2, dist_RI, dist_RI_ext, &
ends_array_mc_block_int, ends_array_mc_int, sizes_AO, sizes_RI, sizes_RI_ext, &
sizes_RI_ext_split, starts_array_mc_block_int, starts_array_mc_int
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: col_bsize, row_bsize
INTEGER, DIMENSION(3) :: pcoord, pdims
INTEGER, DIMENSION(:), POINTER :: col_bsize, row_bsize
LOGICAL :: converged, do_kpoints_prv
REAL(dp) :: max_ev, min_ev, occ, RI_range
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
@ -2492,10 +2492,10 @@ CONTAINS
INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, batch_end, batch_end_RI, batch_ranges, &
batch_ranges_RI, batch_start, batch_start_RI, dist1, dist2, dist3, idx_to_at_AO, &
idx_to_at_RI, kind_of
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: col_bsize, row_bsize
INTEGER, DIMENSION(2, 1) :: ibounds, jbounds, kbounds
INTEGER, DIMENSION(2, 2) :: ijbounds
INTEGER, DIMENSION(2, 3) :: bounds_cpy
INTEGER, DIMENSION(:), POINTER :: col_bsize, row_bsize
LOGICAL :: do_resp, resp_only_prv, use_virial_prv
REAL(dp) :: pref, spin_fac, t1, t2
REAL(dp), DIMENSION(3, 3) :: work_virial
@ -3135,8 +3135,8 @@ CONTAINS
INTEGER, ALLOCATABLE, DIMENSION(:) :: dist1, dist2, dist_AO_1, dist_AO_2, &
dist_RI, dummy_end, dummy_start, &
end_blocks, start_blocks
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: col_bsize, row_bsize
INTEGER, DIMENSION(3) :: pcoord, pdims
INTEGER, DIMENSION(:), POINTER :: col_bsize, row_bsize
REAL(dp) :: compression_factor, memory, occ
TYPE(dbcsr_distribution_type) :: dbcsr_dist
TYPE(dbcsr_type), DIMENSION(1, 3) :: t_2c_der_metric_prv, t_2c_der_RI_prv
@ -3622,7 +3622,7 @@ CONTAINS
TYPE(qs_environment_type), POINTER :: qs_env
INTEGER :: i_RI, ibasis, nkind, nspins, unit_nr
INTEGER, DIMENSION(:), POINTER :: col_bsize, row_bsize
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: col_bsize, row_bsize
LOGICAL :: mult_by_S, print_density, print_ri_metric
REAL(dp), ALLOCATABLE, DIMENSION(:) :: density_coeffs, density_coeffs_2
TYPE(cp_blacs_env_type), POINTER :: blacs_env

10
src/hfx_ri_kp.F
View file

@ -2008,9 +2008,9 @@ CONTAINS
jatom, jblk, jkind, n_dependent, natom, nblks_RI, nimg, nkind
INTEGER, ALLOCATABLE, DIMENSION(:) :: dist1, dist2
INTEGER, ALLOCATABLE, DIMENSION(:, :) :: present_atoms_i, present_atoms_j
INTEGER, DIMENSION(3) :: cell_b, cell_i, cell_j, cell_tot
INTEGER, DIMENSION(:), POINTER :: col_dist, col_dist_ext, ri_blk_size_ext, &
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: col_dist, col_dist_ext, ri_blk_size_ext, &
row_dist, row_dist_ext
INTEGER, DIMENSION(3) :: cell_b, cell_i, cell_j, cell_tot
INTEGER, DIMENSION(:, :), POINTER :: index_to_cell, pgrid
INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
LOGICAL :: do_inverse_prv, found, my_offd, &
@ -3097,8 +3097,8 @@ CONTAINS
INTEGER(int_8) :: nze
INTEGER, ALLOCATABLE, DIMENSION(:) :: bsizes_RI_ext, bsizes_RI_ext_split, &
dist1, dist2
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: col_dist, RI_blk_size, row_dist
INTEGER, DIMENSION(2) :: pdims_2d
INTEGER, DIMENSION(:), POINTER :: col_dist, RI_blk_size, row_dist
INTEGER, DIMENSION(:, :), POINTER :: dbcsr_pgrid
REAL(dp) :: occ
TYPE(dbcsr_distribution_type) :: dbcsr_dist_sub
@ -3435,8 +3435,8 @@ CONTAINS
INTEGER(int_8) :: nze
INTEGER, ALLOCATABLE, DIMENSION(:) :: bsizes_RI_ext, bsizes_RI_ext_split, &
dist1, dist2
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: col_dist, RI_blk_size, row_dist
INTEGER, DIMENSION(2) :: pdims_2d
INTEGER, DIMENSION(:), POINTER :: col_dist, RI_blk_size, row_dist
INTEGER, DIMENSION(:, :), POINTER :: dbcsr_pgrid
REAL(dp) :: occ
TYPE(dbcsr_distribution_type) :: dbcsr_dist_sub
@ -4690,8 +4690,8 @@ CONTAINS
INTEGER(int_8) :: nze
INTEGER, ALLOCATABLE, DIMENSION(:) :: bsizes_RI_ext, bsizes_RI_ext_split, dist_AO_1, &
dist_AO_2, dist_RI, dist_RI_ext, dummy_end, dummy_start, end_blocks, start_blocks
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: col_bsize, row_bsize
INTEGER, DIMENSION(3) :: pcoord, pdims
INTEGER, DIMENSION(:), POINTER :: col_bsize, row_bsize
REAL(dp) :: occ
TYPE(dbcsr_distribution_type) :: dbcsr_dist
TYPE(dbcsr_type) :: dbcsr_template

2
src/iao_analysis.F
View file

@ -1405,7 +1405,7 @@ CONTAINS
iset, ishell, ispin, l, m, maxl, n, &
natom, nkind, noce, ns, nset, nsgf, &
nspin
INTEGER, DIMENSION(:), POINTER :: iao_blk_sizes, nshell, oce_blk_sizes, &
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: iao_blk_sizes, nshell, oce_blk_sizes, &
orb_blk_sizes
INTEGER, DIMENSION(:, :), POINTER :: first_sgf, last_sgf, lval
LOGICAL :: found

2
src/kg_tnadd_mat.F
View file

@ -104,7 +104,7 @@ CONTAINS
maxco, maxder, maxl, maxlgto, maxnset, maxpol, maxsgf, mepos, natom, ncoa, ncob, nder, &
ngau, nkind, npol, nseta, nsetb, nthread, sgfa, sgfb
INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind
INTEGER, DIMENSION(:), POINTER :: atom_to_molecule, col_blk_sizes, la_max, &
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: atom_to_molecule, col_blk_sizes, la_max, &
la_min, lb_max, lb_min, npgfa, npgfb, &
nsgfa, nsgfb, row_blk_sizes
INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, first_sgfb

2
src/mao_basis.F
View file

@ -90,7 +90,7 @@ CONTAINS
INTEGER :: handle, iab, iatom, ikind, iolev, ispin, &
iw, mao_max_iter, natom, nbas, &
nimages, nkind, nmao, nspin
INTEGER, DIMENSION(:), POINTER :: col_blk_sizes, row_blk_sizes
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: col_blk_sizes, row_blk_sizes
LOGICAL :: do_nmao_external, molecule
REAL(KIND=dp) :: electra(2), eps1, eps_filter, eps_fun, &
mao_eps_grad

2
src/mao_methods.F
View file

@ -91,7 +91,7 @@ CONTAINS
INTEGER, INTENT(IN) :: iolevel, iw
INTEGER :: i, iatom, info, jatom, lwork, m, n, nblk
INTEGER, DIMENSION(:), POINTER :: col_blk_sizes, mao_blk, row_blk, &
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: col_blk_sizes, mao_blk, row_blk, &
row_blk_sizes
LOGICAL :: found
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: w, work

2
src/mao_optimizer.F
View file

@ -61,7 +61,7 @@ CONTAINS
CHARACTER(len=*), PARAMETER :: routineN = 'mao_optimize'
INTEGER :: handle, i, ispin, iter, nspin
INTEGER, DIMENSION(:), POINTER :: col_blk_sizes, mao_sizes_a, mao_sizes_b
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: col_blk_sizes, mao_sizes_a, mao_sizes_b
LOGICAL :: spin_warning
REAL(KIND=dp) :: a1, a2, alpha, an, beta, eps_fun, fa1, &
fa2, fnnew, fnold, fval, grad_norm

2
src/mao_wfn_analysis.F
View file

@ -95,7 +95,7 @@ CONTAINS
CHARACTER(len=2) :: element_symbol, esa, esb, esc
INTEGER :: fall, handle, ia, iab, iabc, iatom, ib, ic, icol, ikind, irow, ispin, jatom, &
mao_basis, max_iter, me, na, nab, nabc, natom, nb, nc, nimages, nspin, ssize
INTEGER, DIMENSION(:), POINTER :: col_blk_sizes, mao_blk, mao_blk_sizes, &
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: col_blk_sizes, mao_blk, mao_blk_sizes, &
orb_blk, row_blk_sizes
LOGICAL :: analyze_ua, explicit, fo, for, fos, &
found, neglect_abc, print_basis

2
src/minbas_methods.F
View file

@ -85,7 +85,7 @@ CONTAINS
INTEGER :: handle, homo, i, iab, ispin, nao, natom, &
ndep, nmao, nmo, nmx, np, np1, nspin, &
nvirt, unit_nr
INTEGER, DIMENSION(:), POINTER :: col_blk_sizes, row_blk_sizes
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: col_blk_sizes, row_blk_sizes
LOGICAL :: do_minbas, my_full_ortho
REAL(KIND=dp) :: my_eps_filter
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: dval, dvalo, dvalv, eigval

2
src/minbas_wfn_analysis.F
View file

@ -110,7 +110,7 @@ CONTAINS
INTEGER :: handle, homo, i, ispin, nao, natom, &
nimages, nmao, nmo, nspin
INTEGER, ALLOCATABLE, DIMENSION(:, :, :) :: ecount
INTEGER, DIMENSION(:), POINTER :: col_blk_sizes, row_blk_sizes
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: col_blk_sizes, row_blk_sizes
LOGICAL :: do_bondorder, explicit, full_ortho, occeq
REAL(KIND=dp) :: alpha, amax, eps_filter, filter_eps, &
trace

2
src/mp2_gpw.F
View file

@ -1003,7 +1003,7 @@ CONTAINS
CHARACTER :: my_dbcsr_sym_type
INTEGER :: handle, ikind, natom, nkind
INTEGER, DIMENSION(:), POINTER :: col_blk_sizes, row_blk_sizes
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: col_blk_sizes, row_blk_sizes
LOGICAL :: my_do_alloc_blocks_from_nbl, &
my_do_kpoints, my_do_mixed_basis, &
my_do_ri_aux_basis

2
src/mp2_ri_2c.F
View file

@ -576,7 +576,7 @@ CONTAINS
ikp_for_xkp, img, n_real_imag, natom, &
nimg, nkind, nkp
INTEGER, ALLOCATABLE, DIMENSION(:) :: sizes_RI
INTEGER, DIMENSION(:), POINTER :: col_bsize, row_bsize
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: col_bsize, row_bsize
INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
LOGICAL :: my_do_build_cell_index, my_put_mat_KS_env
REAL(KIND=dp) :: my_regularization_RI

4
src/mscfg_types.F
View file

@ -200,9 +200,9 @@ CONTAINS
INTEGER :: add_blocks_after, dimen, iblock_col, &
iblock_row, iblock_size, nblocks, &
nblocks_new, start_index, trailing_size
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: blk_distr, blk_sizes, block_sizes_new, &
col_distr_new, col_sizes_new, distr_new_array, row_distr_new, row_sizes_new
INTEGER, DIMENSION(2) :: add_blocks_before
INTEGER, DIMENSION(:), POINTER :: blk_distr, blk_sizes, block_sizes_new, col_distr_new, &
col_sizes_new, distr_new_array, row_distr_new, row_sizes_new
REAL(KIND=dp), DIMENSION(:, :), POINTER :: data_p, p_new_block
TYPE(dbcsr_distribution_type) :: dist_new, dist_qs
TYPE(dbcsr_iterator_type) :: iter

2
src/optbas_opt_utils.F
View file

@ -88,7 +88,7 @@ CONTAINS
INTEGER :: handle, ispin, iunit, naux, nmo, norb, &
nspins
INTEGER, DIMENSION(:), POINTER :: col_blk_sizes, row_blk_sizes
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: col_blk_sizes, row_blk_sizes
REAL(KIND=dp) :: tmp_energy, trace
REAL(KIND=dp), DIMENSION(2) :: condnum
TYPE(cp_blacs_env_type), POINTER :: blacs_env

4
src/pao_methods.F
View file

@ -265,7 +265,7 @@ CONTAINS
INTEGER :: acol, arow, handle, i, iatom, ikind, M, &
natoms
INTEGER, DIMENSION(:), POINTER :: blk_sizes_aux, blk_sizes_pri
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: blk_sizes_aux, blk_sizes_pri
REAL(dp), DIMENSION(:, :), POINTER :: block_Y
TYPE(dbcsr_iterator_type) :: iter
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
@ -372,7 +372,7 @@ CONTAINS
CHARACTER(len=*), PARAMETER :: routineN = 'pao_build_matrix_X'
INTEGER :: handle, iatom, ikind, natoms
INTEGER, DIMENSION(:), POINTER :: col_blk_size, row_blk_size
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: col_blk_size, row_blk_size
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
CALL timeset(routineN, handle)

2
src/pao_optimizer.F
View file

@ -58,7 +58,7 @@ CONTAINS
SUBROUTINE pao_opt_init_bfgs(pao)
TYPE(pao_env_type), POINTER :: pao
INTEGER, DIMENSION(:), POINTER :: nparams
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: nparams
CALL dbcsr_get_info(pao%matrix_X, row_blk_size=nparams)

4
src/pao_param_gth.F
View file

@ -61,7 +61,7 @@ CONTAINS
INTEGER :: acol, arow, handle, iatom, idx, ikind, &
iterm, jatom, maxl, n, natoms
INTEGER, DIMENSION(:), POINTER :: blk_sizes_pri, col_blk_size, nterms, &
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: blk_sizes_pri, col_blk_size, nterms, &
row_blk_size
REAL(dp), DIMENSION(:, :), POINTER :: block_V_term, vec_V_terms
TYPE(dbcsr_iterator_type) :: iter
@ -153,7 +153,7 @@ CONTAINS
SUBROUTINE pao_param_gth_preconditioner(pao, qs_env, nterms)
TYPE(pao_env_type), POINTER :: pao
TYPE(qs_environment_type), POINTER :: qs_env
INTEGER, DIMENSION(:), POINTER :: nterms
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: nterms
CHARACTER(len=*), PARAMETER :: routineN = 'pao_param_gth_preconditioner'

6
src/pao_param_linpot.F
View file

@ -64,7 +64,7 @@ CONTAINS
INTEGER :: acol, arow, handle, iatom, ikind, N, &
natoms, nterms
INTEGER, DIMENSION(:), POINTER :: blk_sizes_pri, col_blk_size, row_blk_size
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: blk_sizes_pri, col_blk_size, row_blk_size
REAL(dp), DIMENSION(:, :), POINTER :: block_V_terms
REAL(dp), DIMENSION(:, :, :), POINTER :: V_blocks
TYPE(dbcsr_iterator_type) :: iter
@ -142,7 +142,7 @@ CONTAINS
INTEGER :: acol, arow, handle, i, iatom, j, k, &
nterms
INTEGER, DIMENSION(:), POINTER :: blk_sizes_nterms
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: blk_sizes_nterms
LOGICAL :: found
REAL(dp) :: v, w
REAL(dp), ALLOCATABLE, DIMENSION(:) :: S_evals
@ -217,7 +217,7 @@ CONTAINS
INTEGER :: acol, arow, handle, i, iatom, j, k, &
nterms
INTEGER, DIMENSION(:), POINTER :: blk_sizes_nterms
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: blk_sizes_nterms
LOGICAL :: found
REAL(dp) :: eval_capped
REAL(dp), ALLOCATABLE, DIMENSION(:) :: S_evals

2
src/pao_param_methods.F
View file

@ -252,7 +252,7 @@ CONTAINS
CHARACTER(len=*), PARAMETER :: routineN = 'pao_calc_grad_lnv_wrt_AB'
INTEGER :: handle, nspin
INTEGER, DIMENSION(:), POINTER :: pao_blk_sizes
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: pao_blk_sizes
REAL(KIND=dp) :: filter_eps
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s, rho_ao
TYPE(dbcsr_type) :: matrix_HB, matrix_HPS, matrix_M, matrix_M1, matrix_M1_dc, matrix_M2, &

4
src/qs_dftb_matrices.F
View file

@ -874,7 +874,7 @@ CONTAINS
INTEGER :: i, natom, neighbor_list_id, nkind, nmat, &
nsgf
INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf
INTEGER, DIMENSION(:), POINTER :: row_blk_sizes
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: row_blk_sizes
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
@ -961,7 +961,7 @@ CONTAINS
INTEGER :: i, img, natom, neighbor_list_id, nkind, &
nmat, nsgf
INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf
INTEGER, DIMENSION(:), POINTER :: row_blk_sizes
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: row_blk_sizes
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set

2
src/qs_fb_env_methods.F
View file

@ -140,7 +140,7 @@ CONTAINS
CHARACTER(len=default_string_length) :: name
INTEGER :: filtered_nfullrowsORcols_total, handle, homo_filtered, ispin, lfomo_filtered, &
my_nmo, nao, ndep, nelectron, nmo, nmo_filtered, nspin, original_nfullrowsORcols_total
INTEGER, DIMENSION(:), POINTER :: filtered_rowORcol_block_sizes, &
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: filtered_rowORcol_block_sizes, &
original_rowORcol_block_sizes
LOGICAL :: collective_com
REAL(kind=dp) :: diis_error, eps_default, eps_diis, eps_eigval, fermi_level, filter_temp, &

4
src/qs_fb_filter_matrix_methods.F
View file

@ -117,7 +117,7 @@ CONTAINS
CHARACTER(LEN=default_string_length) :: name_string
INTEGER :: handle, iblkcol, ihalo, ikind, &
max_nhalos, nblkcols_total, nhalos
INTEGER, DIMENSION(:), POINTER :: col_blk_size, dummy_halo_atoms, ntfns, &
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: col_blk_size, dummy_halo_atoms, ntfns, &
row_blk_size
LOGICAL :: send_data_only
TYPE(atomic_kind_type), POINTER :: atomic_kind
@ -278,7 +278,7 @@ CONTAINS
natoms_global, natoms_in_halo, &
nblkcols_total, nblks_recv, nhalos, &
nmax
INTEGER, DIMENSION(:), POINTER :: col_blk_size, ntfns, row_blk_size
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: col_blk_size, ntfns, row_blk_size
LOGICAL :: check_ok
TYPE(atomic_kind_type), POINTER :: atomic_kind
TYPE(dbcsr_distribution_type) :: dbcsr_dist

6
src/qs_linres_current.F
View file

@ -189,7 +189,7 @@ CONTAINS
j, jstate, nao, natom, nmo, nspins, &
nstates(2), output_unit, unit_nr
INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf
INTEGER, DIMENSION(:), POINTER :: row_blk_sizes
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: row_blk_sizes
LOGICAL :: append_cube, gapw, mpi_io
REAL(dp) :: dk(3), jrho_tot_G(3, 3), &
jrho_tot_R(3, 3), maxocc, scale_fac
@ -2277,7 +2277,7 @@ CONTAINS
INTEGER :: handle, icenter, idir, idir2, ii, iiB, iii, iiiB, ispin, istate, j, jstate, &
max_states, nao, natom, nbr_center(2), nmo, nspins, nstate_loc, nstates(2), output_unit
INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf
INTEGER, DIMENSION(:), POINTER :: row_blk_sizes
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: row_blk_sizes
LOGICAL :: chi_pbc, gapw
REAL(dp) :: chi(3), chi_tmp, contrib, contrib2, &
dk(3), int_current(3), &
@ -2702,7 +2702,7 @@ CONTAINS
INTEGER :: handle, idir, idir2, iiB, iiiB, ispin, jdir, jjdir, kdir, max_states, nao, natom, &
nbr_center(2), nmo, nspins, nstates(2), output_unit
INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf
INTEGER, DIMENSION(:), POINTER :: row_blk_sizes
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: row_blk_sizes
LOGICAL :: chi_pbc, gapw
REAL(dp) :: chi(3), contrib, dk(3), int_current(3), &
maxocc

4
src/qs_linres_current_utils.F
View file

@ -137,7 +137,7 @@ CONTAINS
jcenter, jstate, max_nbr_center, max_states, nao, natom, nbr_center(2), ncubes, nmo, &
nspins, nstates(2), output_unit
INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf
INTEGER, DIMENSION(:), POINTER :: list_cubes, row_blk_sizes
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: list_cubes, row_blk_sizes
INTEGER, DIMENSION(:, :, :), POINTER :: statetrueindex
LOGICAL :: append_cube, should_stop
REAL(dp) :: dk(3), dkl(3), dl(3)
@ -575,7 +575,7 @@ CONTAINS
n_rep, nao, natom, nbr_box, ncubes, nmo, nspins, nstate, nstate_list(2), output_unit
INTEGER, ALLOCATABLE, DIMENSION(:) :: buff, first_sgf, last_sgf
INTEGER, ALLOCATABLE, DIMENSION(:, :) :: state_list
INTEGER, DIMENSION(:), POINTER :: bounds, list, nbox, &
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: bounds, list, nbox, &
selected_states_on_atom_list
LOGICAL :: force_no_full, gapw, is0, &
uniform_occupation

2
src/qs_linres_issc_utils.F
View file

@ -783,7 +783,7 @@ CONTAINS
istat, m, n, n_rep, nao, natom, &
nspins, output_unit
INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf
INTEGER, DIMENSION(:), POINTER :: list, row_blk_sizes
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: list, row_blk_sizes
LOGICAL :: gapw
TYPE(cp_fm_struct_type), POINTER :: tmp_fm_struct
TYPE(cp_fm_type), POINTER :: mo_coeff

2
src/qs_linres_op.F
View file

@ -135,7 +135,7 @@ CONTAINS
nbr_center(2), nmo, nsgf, nspins, &
nstates(2), output_unit
INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf
INTEGER, DIMENSION(:), POINTER :: row_blk_sizes
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: row_blk_sizes
REAL(dp) :: chk(3), ck(3), ckdk(3), dk(3)
REAL(dp), DIMENSION(:, :), POINTER :: basisfun_center, vecbuf_c0
TYPE(cell_type), POINTER :: cell

2
src/qs_moments.F
View file

@ -1510,8 +1510,8 @@ CONTAINS
INTEGER :: handle, i, iatom, ic, icol, ikind, inode, irow, iset, jatom, jkind, jset, ldab, &
ldsa, ldsb, ldwork, natom, ncoa, ncob, nimg, nkind, nseta, nsetb, sgfa, sgfb
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: row_blk_sizes
INTEGER, DIMENSION(3) :: icell
INTEGER, DIMENSION(:), POINTER :: row_blk_sizes
INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
LOGICAL :: found, use_cell_mapping
REAL(dp), DIMENSION(:, :), POINTER :: cblock, cosab, sblock, sinab, work

4
src/qs_overlap.F
View file

@ -1028,7 +1028,7 @@ CONTAINS
CHARACTER(LEN=32) :: symmetry_string
CHARACTER(LEN=default_string_length) :: mname, name
INTEGER :: i, maxs, natom
INTEGER, DIMENSION(:), POINTER :: col_blk_sizes, row_blk_sizes
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: col_blk_sizes, row_blk_sizes
TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
@ -1119,7 +1119,7 @@ CONTAINS
CHARACTER(LEN=32) :: symmetry_string
CHARACTER(LEN=default_string_length) :: mname, name
INTEGER :: i1, i2, natom
INTEGER, DIMENSION(:), POINTER :: col_blk_sizes, row_blk_sizes
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: col_blk_sizes, row_blk_sizes
TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set

2
src/qs_tddfpt2_fhxc.F
View file

@ -111,7 +111,7 @@ CONTAINS
CHARACTER(LEN=default_string_length) :: basis_type
INTEGER :: handle, ikind, ispin, ivect, nao, &
nao_aux, nkind, nspins, nvects
INTEGER, DIMENSION(:), POINTER :: blk_sizes
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: blk_sizes
INTEGER, DIMENSION(maxspins) :: nactive
LOGICAL :: gapw, gapw_xc
TYPE(admm_type), POINTER :: admm_env

2
src/qs_tddfpt2_soc.F
View file

@ -221,7 +221,7 @@ CONTAINS
isg, istate, itp, jj, nactive, nao, &
nex, npcols, nprows, nsg, ntot, ntp
INTEGER, ALLOCATABLE, DIMENSION(:) :: evects_sort
INTEGER, DIMENSION(:), POINTER :: col_blk_size, col_dist, row_blk_size, &
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: col_blk_size, col_dist, row_blk_size, &
row_dist, row_dist_new
INTEGER, DIMENSION(:, :), POINTER :: pgrid
LOGICAL :: print_ev, print_some, print_splitting, &

2
src/qs_tddfpt2_stda_utils.F
View file

@ -170,7 +170,7 @@ CONTAINS
INTEGER :: handle, i, iatom, icol, ikind, imat, &
irow, jatom, jkind, natom, nmat
INTEGER, DIMENSION(:), POINTER :: row_blk_sizes
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: row_blk_sizes
LOGICAL :: found
REAL(KIND=dp) :: dfcut, dgb, dr, eta, fcut, r, rcut, &
rcuta, rcutb, x

2
src/qs_tddfpt2_subgroups.F
View file

@ -761,7 +761,7 @@ CONTAINS
CHARACTER :: matrix_type
CHARACTER(len=default_string_length) :: matrix_name
INTEGER :: handle
INTEGER, DIMENSION(:), POINTER :: col_blk_sizes, row_blk_sizes
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: col_blk_sizes, row_blk_sizes
CALL timeset(routineN, handle)

2
src/rpa_gw.F
View file

@ -203,7 +203,7 @@ CONTAINS
INTEGER, DIMENSION(:), INTENT(IN) :: gw_corr_lev_occ, gw_corr_lev_virt, homo
INTEGER, INTENT(IN) :: nmo, num_integ_points, unit_nr
INTEGER, DIMENSION(:), POINTER :: RI_blk_sizes
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: RI_blk_sizes
LOGICAL, INTENT(IN) :: do_ic_model
TYPE(mp_para_env_type), POINTER :: para_env
TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:), &

4
src/rpa_gw_im_time_util.F
View file

@ -135,12 +135,12 @@ CONTAINS
INTEGER, ALLOCATABLE, DIMENSION(:) :: dist1, dist2, dist3, sizes_AO, &
sizes_AO_split, sizes_MO, sizes_MO_1, &
sizes_RI, sizes_RI_split, tmp
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: distp_1, distp_2, sizes_MO_blocked, &
sizes_MO_p1, sizes_MO_p2
INTEGER, DIMENSION(2) :: pdims_2d
INTEGER, DIMENSION(2, 1) :: bounds
INTEGER, DIMENSION(2, 3) :: ibounds
INTEGER, DIMENSION(3) :: bounds_3c, pdims
INTEGER, DIMENSION(:), POINTER :: distp_1, distp_2, sizes_MO_blocked, &
sizes_MO_p1, sizes_MO_p2
LOGICAL :: memory_info, my_do_alpha
REAL(dp) :: compression_factor, memory_3c, occ
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: norm

2
src/rpa_im_time_force_methods.F
View file

@ -204,9 +204,9 @@ CONTAINS
dist_RI, dummy_end, dummy_start, &
end_blocks, sizes_AO, sizes_RI, &
start_blocks
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: col_bsize, row_bsize
INTEGER, DIMENSION(2) :: pdims_t2c
INTEGER, DIMENSION(3) :: nblks_total, pcoord, pdims, pdims_t3c
INTEGER, DIMENSION(:), POINTER :: col_bsize, row_bsize
LOGICAL :: do_periodic, use_virial
REAL(dp) :: compression_factor, eps_pgf_orb, &
eps_pgf_orb_old, memory, occ

2
src/rpa_main.F
View file

@ -1119,7 +1119,7 @@ CONTAINS
INTEGER(int_8) :: dbcsr_nflop
INTEGER, ALLOCATABLE, DIMENSION(:, :) :: index_to_cell_3c
INTEGER, ALLOCATABLE, DIMENSION(:, :, :) :: cell_to_index_3c
INTEGER, DIMENSION(:), POINTER :: col_blk_size, prim_blk_sizes, &
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: col_blk_size, prim_blk_sizes, &
RI_blk_sizes
LOGICAL :: do_apply_ic_corr_to_gw, do_gw_im_time, do_ic_model, do_kpoints_cubic_RPA, &
do_periodic, do_print, do_ri_Sigma_x, exit_ev_gw, first_cycle, &

6
src/rpa_util.F
View file

@ -165,7 +165,7 @@ CONTAINS
INTEGER, ALLOCATABLE, DIMENSION(:, :), INTENT(OUT) :: index_to_cell_3c
INTEGER, ALLOCATABLE, DIMENSION(:, :, :), &
INTENT(OUT) :: cell_to_index_3c
INTEGER, DIMENSION(:), POINTER :: col_blk_size
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: col_blk_size
LOGICAL, INTENT(IN) :: do_ic_model, do_kpoints_cubic_RPA, &
do_kpoints_from_Gamma, do_ri_Sigma_x, &
my_open_shell
@ -195,7 +195,7 @@ CONTAINS
INTEGER :: cell_grid_dm(3), first_ikp_local, &
handle, i_dim, i_kp, ispin, jquad, &
nspins_P_omega, periodic(3)
INTEGER, DIMENSION(:), POINTER :: row_blk_size
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: row_blk_size
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: wkp_V
TYPE(cell_type), POINTER :: cell
TYPE(cp_fm_struct_type), POINTER :: fm_struct, fm_struct_sub_kp
@ -496,7 +496,7 @@ CONTAINS
CHARACTER(LEN=*), PARAMETER :: routineN = 'reorder_mat_L'
INTEGER :: handle, ikp, j_size, nblk
INTEGER, DIMENSION(:), POINTER :: col_blk_size, row_blk_size
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: col_blk_size, row_blk_size
LOGICAL :: do_kpoints, my_allocate_mat_L
TYPE(cp_blacs_env_type), POINTER :: blacs_env
TYPE(cp_fm_struct_type), POINTER :: fm_struct

2
src/xas_methods.F
View file

@ -607,8 +607,8 @@ CONTAINS
nsgf_gto, nsgf_sto, nspins, nvirtual, nvirtual2
INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, kind_type_tmp, kind_z_tmp, &
last_sgf
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: bounds, list, lq, nq, row_blk_sizes
INTEGER, DIMENSION(4, 7) :: ne
INTEGER, DIMENSION(:), POINTER :: bounds, list, lq, nq, row_blk_sizes
LOGICAL :: ihavethis
REAL(dp) :: nele, occ_estate, occ_homo, &
occ_homo_plus, zatom

2
src/xas_tdp_atom.F
View file

@ -682,7 +682,7 @@ CONTAINS
INTEGER :: blk, dest, group_handle, handle, iat, &
ikind, inb, ir, is, jat, jnb, natom, &
nnb, npcols, nprows, source, tag
INTEGER, DIMENSION(:), POINTER :: col_dist, nsgf, row_dist
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: col_dist, nsgf, row_dist
INTEGER, DIMENSION(:, :), POINTER :: pgrid
LOGICAL :: found_risinv, found_whole
LOGICAL, ALLOCATABLE, DIMENSION(:) :: is_neighbor

4
src/xas_tdp_correction.F
View file

@ -1069,9 +1069,9 @@ CONTAINS
nblk_aos, nblk_mos(2), nblk_occ(2), &
nblk_pqX(3), nblk_ri, nblk_virt(2), &
nspins
INTEGER, DIMENSION(3) :: pdims
INTEGER, DIMENSION(:), POINTER :: ao_blk_size, ao_col_dist, ao_row_dist, &
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: ao_blk_size, ao_col_dist, ao_row_dist, &
mo_dist_3, ri_blk_size, ri_dist_3
INTEGER, DIMENSION(3) :: pdims
INTEGER, DIMENSION(:, :), POINTER :: mat_pgrid
TYPE(cp_1d_i_p_type), ALLOCATABLE, DIMENSION(:) :: mo_blk_size, mo_col_dist, mo_row_dist
TYPE(dbcsr_distribution_type) :: mat_dist

18
src/xas_tdp_kernel.F
View file

@ -92,7 +92,7 @@ CONTAINS
iex, lb, natom, nbatch, ndo_mo, &
ndo_so, nex_atom, nsgfp, ri_atom, &
source, ub
INTEGER, DIMENSION(:), POINTER :: blk_size
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: blk_size
LOGICAL :: do_coulomb, do_sc, do_sf, do_sg, do_tp, &
do_xc, found
REAL(dp), DIMENSION(:, :), POINTER :: PQ
@ -216,7 +216,7 @@ CONTAINS
TYPE(dbcsr_type), INTENT(INOUT) :: coul_ker
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: contr1_int
TYPE(dbcsr_distribution_type), POINTER :: dist
INTEGER, DIMENSION(:), POINTER :: blk_size
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: blk_size
TYPE(xas_tdp_env_type), POINTER :: xas_tdp_env
TYPE(xas_tdp_control_type), POINTER :: xas_tdp_control
TYPE(qs_environment_type), POINTER :: qs_env
@ -282,7 +282,7 @@ CONTAINS
TYPE(dbcsr_type), INTENT(INOUT) :: xc_ker
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: contr1_int_PQ
TYPE(dbcsr_distribution_type), POINTER :: dist
INTEGER, DIMENSION(:), POINTER :: blk_size
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: blk_size
TYPE(donor_state_type), POINTER :: donor_state
TYPE(xas_tdp_env_type), POINTER :: xas_tdp_env
TYPE(xas_tdp_control_type), POINTER :: xas_tdp_control
@ -407,7 +407,7 @@ CONTAINS
TYPE(dbcsr_type), INTENT(INOUT) :: xc_ker
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: contr1_int_PQ
TYPE(dbcsr_distribution_type), POINTER :: dist
INTEGER, DIMENSION(:), POINTER :: blk_size
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: blk_size
TYPE(donor_state_type), POINTER :: donor_state
TYPE(xas_tdp_env_type), POINTER :: xas_tdp_env
TYPE(xas_tdp_control_type), POINTER :: xas_tdp_control
@ -495,7 +495,7 @@ CONTAINS
TYPE(dbcsr_type), INTENT(INOUT) :: sg_xc_ker, tp_xc_ker
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: contr1_int_PQ
TYPE(dbcsr_distribution_type), POINTER :: dist
INTEGER, DIMENSION(:), POINTER :: blk_size
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: blk_size
TYPE(donor_state_type), POINTER :: donor_state
TYPE(xas_tdp_env_type), POINTER :: xas_tdp_env
TYPE(xas_tdp_control_type), POINTER :: xas_tdp_control
@ -602,7 +602,7 @@ CONTAINS
CHARACTER(len=*), PARAMETER :: routineN = 'kernel_exchange'
INTEGER :: handle
INTEGER, DIMENSION(:), POINTER :: blk_size
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: blk_size
LOGICAL :: do_off_sc
TYPE(dbcsr_distribution_type), POINTER :: dist
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: contr1_int
@ -662,7 +662,7 @@ CONTAINS
TYPE(dbcsr_type), INTENT(INOUT) :: ondiag_ex_ker
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: contr1_int
TYPE(dbcsr_distribution_type), POINTER :: dist
INTEGER, DIMENSION(:), POINTER :: blk_size
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: blk_size
TYPE(donor_state_type), POINTER :: donor_state
TYPE(xas_tdp_env_type), POINTER :: xas_tdp_env
TYPE(xas_tdp_control_type), POINTER :: xas_tdp_control
@ -823,7 +823,7 @@ CONTAINS
TYPE(dbcsr_type), INTENT(INOUT) :: offdiag_ex_ker
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: contr1_int
TYPE(dbcsr_distribution_type), POINTER :: dist
INTEGER, DIMENSION(:), POINTER :: blk_size
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: blk_size
TYPE(donor_state_type), POINTER :: donor_state
TYPE(xas_tdp_env_type), POINTER :: xas_tdp_env
TYPE(xas_tdp_control_type), POINTER :: xas_tdp_control
@ -985,7 +985,7 @@ CONTAINS
INTEGER :: handle, i, imo, ispin, katom, kkind, &
natom, ndo_mo, ndo_so, nkind, nspins
INTEGER, DIMENSION(:), POINTER :: ri_blk_size, std_blk_size
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: ri_blk_size, std_blk_size
LOGICAL :: do_uks
REAL(dp), DIMENSION(:, :), POINTER :: coeffs
TYPE(dbcsr_distribution_type) :: opt_dbcsr_dist

12
src/xas_tdp_utils.F
View file

@ -174,7 +174,7 @@ CONTAINS
CHARACTER(len=*), PARAMETER :: routineN = 'setup_xas_tdp_prob'
INTEGER :: handle
INTEGER, DIMENSION(:), POINTER :: submat_blk_size
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: submat_blk_size
LOGICAL :: do_coul, do_hfx, do_os, do_sc, do_sf, &
do_sg, do_tda, do_tp, do_xc
REAL(dp) :: eps_filter, sx
@ -1090,7 +1090,7 @@ CONTAINS
INTEGER :: handle, iblk, imo, ispin, jblk, &
nblk_row, ndo_mo, nspins
INTEGER, DIMENSION(:), POINTER :: blk_size_q, row_blk_size
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: blk_size_q, row_blk_size
LOGICAL :: found_block, my_dosf
REAL(dp), DIMENSION(:, :), POINTER :: work_block
TYPE(dbcsr_distribution_type), POINTER :: dist_q
@ -1178,7 +1178,7 @@ CONTAINS
INTEGER :: handle, iblk, imo, ispin, jblk, &
nblk_row, ndo_mo, nspins
INTEGER, DIMENSION(:), POINTER :: blk_size_a, row_blk_size
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: blk_size_a, row_blk_size
LOGICAL :: found_block, my_dosf
REAL(dp), DIMENSION(:, :), POINTER :: work_block
TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist, dist_a
@ -1309,7 +1309,7 @@ CONTAINS
INTEGER :: handle, i, iblk, jblk, nao, nblk_row, &
ndo_mo, nspins
INTEGER, DIMENSION(:), POINTER :: blk_size_g, row_blk_size
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: blk_size_g, row_blk_size
LOGICAL :: found_block, my_do_inv
REAL(dp), DIMENSION(:, :), POINTER :: work_block
TYPE(cp_blacs_env_type), POINTER :: blacs_env
@ -1510,7 +1510,7 @@ CONTAINS
INTEGER :: group, handle, homo, iex, isc, isf, nao, &
ndo_mo, ndo_so, nex, npcols, nprows, &
nsc, nsf, ntot, tas(2), tbs(2)
INTEGER, DIMENSION(:), POINTER :: col_blk_size, col_dist, row_blk_size, &
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: col_blk_size, col_dist, row_blk_size, &
row_dist, row_dist_new
INTEGER, DIMENSION(:, :), POINTER :: pgrid
LOGICAL :: do_roks, do_uks
@ -1947,7 +1947,7 @@ CONTAINS
INTEGER :: group, handle, iex, isg, itp, nao, &
ndo_mo, nex, npcols, nprows, nsg, &
ntot, ntp
INTEGER, DIMENSION(:), POINTER :: col_blk_size, col_dist, row_blk_size, &
INTEGER, CONTIGUOUS, DIMENSION(:), POINTER :: col_blk_size, col_dist, row_blk_size, &
row_dist, row_dist_new
INTEGER, DIMENSION(:, :), POINTER :: pgrid
REAL(dp) :: eps_filter, soc_gst, sqrt2