From fa1aae889d947633ba34953a23262a983c71feb3 Mon Sep 17 00:00:00 2001 From: Alfio Lazzaro Date: Tue, 31 Jul 2018 17:35:49 +0000 Subject: [PATCH] Remove specific CP2K functions from the DBCSR API svn-origin-rev: 18564 --- src/admm_dm_methods.F | 9 +- src/almo_scf_qs.F | 14 +- src/cp_dbcsr_operations.F | 299 ++++++++++++++++++++++++++- src/dbcsr/dbcsr_api.F | 299 --------------------------- src/dbcsr/ops/dbcsr_io.F | 2 +- src/dm_ls_scf_qs.F | 12 +- src/emd/rt_hfx_utils.F | 6 +- src/emd/rt_propagation_methods.F | 14 +- src/emd/rt_propagation_output.F | 14 +- src/emd/rt_propagation_utils.F | 11 +- src/et_coupling.F | 6 +- src/kg_energy_corrections.F | 11 +- src/kg_environment_types.F | 4 +- src/kg_tnadd_mat.F | 14 +- src/kpoint_transitional.F | 4 +- src/lri_environment_types.F | 4 +- src/mao_basis.F | 6 +- src/mao_methods.F | 7 +- src/mao_optimizer.F | 5 +- src/mao_wfn_analysis.F | 14 +- src/minbas_methods.F | 7 +- src/minbas_wfn_analysis.F | 14 +- src/mp2_cphf.F | 14 +- src/mp2_gpw.F | 7 +- src/mp2_ri_gpw.F | 20 +- src/mp2_ri_grad.F | 9 +- src/mp2_ri_grad_util.F | 6 +- src/negf_methods.F | 4 +- src/optimize_embedding_potential.F | 6 +- src/pexsi_methods.F | 10 +- src/qmmm_se_energy.F | 4 +- src/qs_active_space_methods.F | 4 +- src/qs_active_space_types.F | 2 +- src/qs_basis_gradient.F | 4 +- src/qs_collocate_density.F | 6 +- src/qs_commutators.F | 4 +- src/qs_core_hamiltonian.F | 5 +- src/qs_density_mixing_types.F | 2 +- src/qs_dftb_matrices.F | 12 +- src/qs_efield_berry.F | 4 +- src/qs_energy_init.F | 4 +- src/qs_fb_env_methods.F | 11 +- src/qs_force.F | 4 +- src/qs_gspace_mixing.F | 2 +- src/qs_integrate_potential_product.F | 7 +- src/qs_kinetic.F | 4 +- src/qs_kpp1_env_methods.F | 4 +- src/qs_ks_methods.F | 6 +- src/qs_ks_qmmm_types.F | 4 +- src/qs_ks_types.F | 4 +- src/qs_ks_utils.F | 10 +- src/qs_linres_current.F | 11 +- src/qs_linres_current_utils.F | 15 +- src/qs_linres_issc_utils.F | 16 +- src/qs_linres_methods.F | 6 +- src/qs_linres_op.F | 11 +- src/qs_moments.F | 9 +- src/qs_ot_types.F | 16 +- src/qs_overlap.F | 7 +- src/qs_p_env_methods.F | 6 +- src/qs_p_env_types.F | 4 +- src/qs_period_efield_types.F | 4 +- src/qs_rho_methods.F | 6 +- src/qs_rho_types.F | 4 +- src/qs_scf.F | 4 +- src/qs_scf_diagonalization.F | 9 +- src/qs_scf_post_gpw.F | 7 +- src/qs_scf_types.F | 2 +- src/qs_tddfpt2_methods.F | 9 +- src/qs_wannier90.F | 4 +- src/qs_wf_history_methods.F | 6 +- src/qs_wf_history_types.F | 2 +- src/ri_environment_methods.F | 11 +- src/rpa_communication.F | 6 +- src/rpa_im_time.F | 11 +- src/rpa_ri_gpw.F | 11 +- src/rt_propagation_types.F | 6 +- src/se_core_matrix.F | 7 +- src/se_fock_matrix_coulomb.F | 14 +- src/xas_env_types.F | 4 +- src/xas_methods.F | 14 +- src/xc_pot_saop.F | 8 +- 82 files changed, 639 insertions(+), 570 deletions(-) diff --git a/src/admm_dm_methods.F b/src/admm_dm_methods.F index 5f7e69a3f9..23783b457c 100644 --- a/src/admm_dm_methods.F +++ b/src/admm_dm_methods.F @@ -13,12 +13,13 @@ MODULE admm_dm_methods USE admm_dm_types, ONLY: admm_dm_type,& mcweeny_history_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set USE cp_log_handling, ONLY: cp_logger_get_default_unit_nr USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix_set, dbcsr_frobenius_norm, & - dbcsr_get_block_p, 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_type + dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_frobenius_norm, dbcsr_get_block_p, & + 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_type USE input_constants, ONLY: do_admm_basis_projection,& do_admm_blocked_projection USE iterate_matrix, ONLY: invert_Hotelling diff --git a/src/almo_scf_qs.F b/src/almo_scf_qs.F index 7ce3d2475b..c7d80272b5 100644 --- a/src/almo_scf_qs.F +++ b/src/almo_scf_qs.F @@ -21,6 +21,7 @@ MODULE almo_scf_qs pbc USE cp_control_types, ONLY: dft_control_type 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,& cp_fm_struct_release,& cp_fm_struct_type @@ -32,13 +33,12 @@ MODULE almo_scf_qs cp_logger_type USE cp_units, ONLY: cp_unit_to_cp2k USE dbcsr_api, ONLY: & - dbcsr_allocate_matrix_set, dbcsr_complete_redistribute, dbcsr_copy, & - dbcsr_copy_into_existing, 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_complete_redistribute, dbcsr_copy, dbcsr_copy_into_existing, 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 USE input_constants, ONLY: almo_constraint_ao_overlap,& almo_constraint_block_diagonal,& almo_constraint_distance,& diff --git a/src/cp_dbcsr_operations.F b/src/cp_dbcsr_operations.F index ac3113d454..7d63222629 100644 --- a/src/cp_dbcsr_operations.F +++ b/src/cp_dbcsr_operations.F @@ -20,11 +20,12 @@ MODULE cp_dbcsr_operations USE dbcsr_api, ONLY: dbcsr_distribution_get, & convert_sizes_to_offsets, dbcsr_add, & dbcsr_complete_redistribute, dbcsr_copy, dbcsr_create, & + dbcsr_deallocate_matrix, & dbcsr_desymmetrize, dbcsr_distribution_new, & dbcsr_get_data_type, dbcsr_get_info, dbcsr_get_matrix_type, & dbcsr_iterator_type, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & dbcsr_iterator_start, dbcsr_iterator_stop, & - dbcsr_multiply, dbcsr_norm, dbcsr_release, & + dbcsr_multiply, dbcsr_norm, dbcsr_p_type, dbcsr_release, & dbcsr_reserve_all_blocks, dbcsr_scale, dbcsr_type, & dbcsr_valid_index, dbcsr_verify_matrix, & dbcsr_distribution_type, dbcsr_distribution_release, & @@ -70,14 +71,26 @@ MODULE cp_dbcsr_operations PUBLIC :: dbcsr_copy_columns_hack - + ! matrix set + PUBLIC :: dbcsr_allocate_matrix_set + PUBLIC :: dbcsr_deallocate_matrix_set + + INTERFACE dbcsr_allocate_matrix_set +#:for ii in range(1, 6) + MODULE PROCEDURE allocate_dbcsr_matrix_set_${ii}$d +#:endfor + END INTERFACE + + INTERFACE dbcsr_deallocate_matrix_set +#:for ii in range(1, 6) + MODULE PROCEDURE deallocate_dbcsr_matrix_set_${ii}$d +#:endfor + END INTERFACE PRIVATE CONTAINS - - #:for fm, type, constr in [("fm", "REAL", "REAL"), ("cfm", "COMPLEX", "CMPLX")] ! ************************************************************************************************** @@ -1269,4 +1282,282 @@ CONTAINS END SUBROUTINE dbcsr_create_dist_block_cyclic +! ************************************************************************************************** +!> \brief Allocate and initialize a real matrix 1-dimensional set. +!> \param[in,out] matrix_set Set containing the DBCSR matrices +!> \param[in] nmatrix Size of set +!> \par History +!> 2009-08-17 Adapted from sparse_matrix_type for DBCSR +! ************************************************************************************************** + SUBROUTINE allocate_dbcsr_matrix_set_1d(matrix_set, nmatrix) + TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_set + INTEGER, INTENT(IN) :: nmatrix + + CHARACTER(LEN=*), PARAMETER :: routineN = 'allocate_dbcsr_matrix_set_1d', & + routineP = moduleN//':'//routineN + + INTEGER :: imatrix + + IF (ASSOCIATED(matrix_set)) CALL dbcsr_deallocate_matrix_set(matrix_set) + ALLOCATE (matrix_set(nmatrix)) + DO imatrix = 1, nmatrix + NULLIFY (matrix_set(imatrix)%matrix) + END DO + END SUBROUTINE allocate_dbcsr_matrix_set_1d + +! ************************************************************************************************** +!> \brief Allocate and initialize a real matrix 2-dimensional set. +!> \param[in,out] matrix_set Set containing the DBCSR matrix pointer type +!> \param[in] nmatrix Size of set +!> \param mmatrix ... +!> \par History +!> 2009-08-17 Adapted from sparse_matrix_type for DBCSR +! ************************************************************************************************** + SUBROUTINE allocate_dbcsr_matrix_set_2d(matrix_set, nmatrix, mmatrix) + TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_set + INTEGER, INTENT(IN) :: nmatrix, mmatrix + + CHARACTER(LEN=*), PARAMETER :: routineN = 'allocate_dbcsr_matrix_set_2d', & + routineP = moduleN//':'//routineN + + INTEGER :: imatrix, jmatrix + + IF (ASSOCIATED(matrix_set)) CALL dbcsr_deallocate_matrix_set(matrix_set) + ALLOCATE (matrix_set(nmatrix, mmatrix)) + DO jmatrix = 1, mmatrix + DO imatrix = 1, nmatrix + NULLIFY (matrix_set(imatrix, jmatrix)%matrix) + END DO + END DO + END SUBROUTINE allocate_dbcsr_matrix_set_2d + +! ************************************************************************************************** +!> \brief Allocate and initialize a real matrix 3-dimensional set. +!> \param[in,out] matrix_set Set containing the DBCSR matrix pointer type +!> \param[in] nmatrix Size of set +!> \param mmatrix ... +!> \param pmatrix ... +!> \par History +!> 2009-08-17 Adapted from sparse_matrix_type for DBCSR +! ************************************************************************************************** + SUBROUTINE allocate_dbcsr_matrix_set_3d(matrix_set, nmatrix, mmatrix, pmatrix) + TYPE(dbcsr_p_type), DIMENSION(:, :, :), POINTER :: matrix_set + INTEGER, INTENT(IN) :: nmatrix, mmatrix, pmatrix + + CHARACTER(LEN=*), PARAMETER :: routineN = 'allocate_dbcsr_matrix_set_3d', & + routineP = moduleN//':'//routineN + + INTEGER :: imatrix, jmatrix, kmatrix + + IF (ASSOCIATED(matrix_set)) CALL dbcsr_deallocate_matrix_set(matrix_set) + ALLOCATE (matrix_set(nmatrix, mmatrix, pmatrix)) + DO kmatrix = 1, pmatrix + DO jmatrix = 1, mmatrix + DO imatrix = 1, nmatrix + NULLIFY (matrix_set(imatrix, jmatrix, kmatrix)%matrix) + END DO + END DO + END DO + END SUBROUTINE allocate_dbcsr_matrix_set_3d + +! ************************************************************************************************** +!> \brief Allocate and initialize a real matrix 4-dimensional set. +!> \param[in,out] matrix_set Set containing the DBCSR matrix pointer type +!> \param[in] nmatrix Size of set +!> \param mmatrix ... +!> \param pmatrix ... +!> \par History +!> 2009-08-17 Adapted from sparse_matrix_type for DBCSR +! ************************************************************************************************** + SUBROUTINE allocate_dbcsr_matrix_set_4d(matrix_set, nmatrix, mmatrix, pmatrix, qmatrix) + TYPE(dbcsr_p_type), DIMENSION(:, :, :,:), POINTER :: matrix_set + INTEGER, INTENT(IN) :: nmatrix, mmatrix, pmatrix, qmatrix + + CHARACTER(LEN=*), PARAMETER :: routineN = 'allocate_dbcsr_matrix_set_4d', & + routineP = moduleN//':'//routineN + + INTEGER :: imatrix, jmatrix, kmatrix, lmatrix + + IF (ASSOCIATED(matrix_set)) CALL dbcsr_deallocate_matrix_set(matrix_set) + ALLOCATE (matrix_set(nmatrix, mmatrix, pmatrix, qmatrix)) + DO lmatrix = 1, qmatrix + DO kmatrix = 1, pmatrix + DO jmatrix = 1, mmatrix + DO imatrix = 1, nmatrix + NULLIFY (matrix_set(imatrix, jmatrix, kmatrix, lmatrix)%matrix) + END DO + END DO + END DO + END DO + END SUBROUTINE allocate_dbcsr_matrix_set_4d + +! ************************************************************************************************** +!> \brief Allocate and initialize a real matrix 5-dimensional set. +!> \param[in,out] matrix_set Set containing the DBCSR matrix pointer type +!> \param[in] nmatrix Size of set +!> \param mmatrix ... +!> \param pmatrix ... +!> \par History +!> 2009-08-17 Adapted from sparse_matrix_type for DBCSR +! ************************************************************************************************** + SUBROUTINE allocate_dbcsr_matrix_set_5d(matrix_set, nmatrix, mmatrix, pmatrix, qmatrix, smatrix) + TYPE(dbcsr_p_type), DIMENSION(:, :, :,:,:), POINTER :: matrix_set + INTEGER, INTENT(IN) :: nmatrix, mmatrix, pmatrix, qmatrix, smatrix + + CHARACTER(LEN=*), PARAMETER :: routineN = 'allocate_dbcsr_matrix_set_5d', & + routineP = moduleN//':'//routineN + + INTEGER :: imatrix, jmatrix, kmatrix, lmatrix, hmatrix + + IF (ASSOCIATED(matrix_set)) CALL dbcsr_deallocate_matrix_set(matrix_set) + ALLOCATE (matrix_set(nmatrix, mmatrix, pmatrix, qmatrix, smatrix)) + DO hmatrix = 1, smatrix + DO lmatrix = 1, qmatrix + DO kmatrix = 1, pmatrix + DO jmatrix = 1, mmatrix + DO imatrix = 1, nmatrix + NULLIFY (matrix_set(imatrix, jmatrix, kmatrix, lmatrix, hmatrix)%matrix) + END DO + END DO + END DO + END DO + END DO + END SUBROUTINE allocate_dbcsr_matrix_set_5d + + ! ************************************************************************************************** +!> \brief Deallocate a real matrix set and release all of the member matrices. +!> \param[in,out] matrix_set Set containing the DBCSR matrix pointer type +!> \par History +!> 2009-08-17 Adapted from sparse_matrix_type for DBCSR +! ************************************************************************************************** + SUBROUTINE deallocate_dbcsr_matrix_set_1d(matrix_set) + + TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_set + + CHARACTER(LEN=*), PARAMETER :: routineN = 'deallocate_dbcsr_matrix_set_1d', & + routineP = moduleN//':'//routineN + + INTEGER :: imatrix + + IF (ASSOCIATED(matrix_set)) THEN + DO imatrix = 1, SIZE(matrix_set) + CALL dbcsr_deallocate_matrix(matrix_set(imatrix)%matrix) + END DO + DEALLOCATE (matrix_set) + END IF + + END SUBROUTINE deallocate_dbcsr_matrix_set_1d + +! ************************************************************************************************** +!> \brief Deallocate a real matrix set and release all of the member matrices. +!> \param[in,out] matrix_set Set containing the DBCSR matrix pointer type +!> \par History +!> 2009-08-17 Adapted from sparse_matrix_type for DBCSR +! ************************************************************************************************** + SUBROUTINE deallocate_dbcsr_matrix_set_2d(matrix_set) + + TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_set + + CHARACTER(LEN=*), PARAMETER :: routineN = 'deallocate_dbcsr_matrix_set_2d', & + routineP = moduleN//':'//routineN + + INTEGER :: imatrix, jmatrix + + IF (ASSOCIATED(matrix_set)) THEN + DO jmatrix = 1, SIZE(matrix_set, 2) + DO imatrix = 1, SIZE(matrix_set, 1) + CALL dbcsr_deallocate_matrix(matrix_set(imatrix, jmatrix)%matrix) + END DO + END DO + DEALLOCATE (matrix_set) + END IF + END SUBROUTINE deallocate_dbcsr_matrix_set_2d + +! ************************************************************************************************** +!> \brief Deallocate a real matrix set and release all of the member matrices. +!> \param[in,out] matrix_set Set containing the DBCSR matrix pointer type +!> \par History +!> 2009-08-17 Adapted from sparse_matrix_type for DBCSR +! ************************************************************************************************** + SUBROUTINE deallocate_dbcsr_matrix_set_3d(matrix_set) + + TYPE(dbcsr_p_type), DIMENSION(:, :, :), POINTER :: matrix_set + + CHARACTER(LEN=*), PARAMETER :: routineN = 'deallocate_dbcsr_matrix_set_3d', & + routineP = moduleN//':'//routineN + + INTEGER :: imatrix, jmatrix, kmatrix + + IF (ASSOCIATED(matrix_set)) THEN + DO kmatrix = 1, SIZE(matrix_set, 3) + DO jmatrix = 1, SIZE(matrix_set, 2) + DO imatrix = 1, SIZE(matrix_set, 1) + CALL dbcsr_deallocate_matrix(matrix_set(imatrix, jmatrix, kmatrix)%matrix) + END DO + END DO + END DO + DEALLOCATE (matrix_set) + END IF + END SUBROUTINE deallocate_dbcsr_matrix_set_3d + +! ************************************************************************************************** +!> \brief Deallocate a real matrix set and release all of the member matrices. +!> \param[in,out] matrix_set Set containing the DBCSR matrix pointer type +!> \par History +!> 2009-08-17 Adapted from sparse_matrix_type for DBCSR +! ************************************************************************************************** + SUBROUTINE deallocate_dbcsr_matrix_set_4d(matrix_set) + + TYPE(dbcsr_p_type), DIMENSION(:, :, :, :), POINTER :: matrix_set + + CHARACTER(LEN=*), PARAMETER :: routineN = 'deallocate_dbcsr_matrix_set_4d', & + routineP = moduleN//':'//routineN + + INTEGER :: imatrix, jmatrix, kmatrix, lmatrix + + IF (ASSOCIATED(matrix_set)) THEN + DO lmatrix= 1, SIZE(matrix_set, 4) + DO kmatrix = 1, SIZE(matrix_set, 3) + DO jmatrix = 1, SIZE(matrix_set, 2) + DO imatrix = 1, SIZE(matrix_set, 1) + CALL dbcsr_deallocate_matrix(matrix_set(imatrix, jmatrix, kmatrix, lmatrix)%matrix) + END DO + END DO + END DO + END DO + DEALLOCATE (matrix_set) + END IF + END SUBROUTINE deallocate_dbcsr_matrix_set_4d + +! ************************************************************************************************** +!> \brief Deallocate a real matrix set and release all of the member matrices. +!> \param[in,out] matrix_set Set containing the DBCSR matrix pointer type +!> \par History +!> 2009-08-17 Adapted from sparse_matrix_type for DBCSR +! ************************************************************************************************** + SUBROUTINE deallocate_dbcsr_matrix_set_5d(matrix_set) + + TYPE(dbcsr_p_type), DIMENSION(:, :, :, :, :), POINTER :: matrix_set + + CHARACTER(LEN=*), PARAMETER :: routineN = 'deallocate_dbcsr_matrix_set_5d', & + routineP = moduleN//':'//routineN + + INTEGER :: imatrix, jmatrix, kmatrix, hmatrix, lmatrix + + IF (ASSOCIATED(matrix_set)) THEN + DO hmatrix= 1, SIZE(matrix_set, 5) + DO lmatrix= 1, SIZE(matrix_set, 4) + DO kmatrix = 1, SIZE(matrix_set, 3) + DO jmatrix = 1, SIZE(matrix_set, 2) + DO imatrix = 1, SIZE(matrix_set, 1) + CALL dbcsr_deallocate_matrix(matrix_set(imatrix, jmatrix, kmatrix, lmatrix, hmatrix)%matrix) + END DO + END DO + END DO + END DO + END DO + DEALLOCATE (matrix_set) + END IF + END SUBROUTINE deallocate_dbcsr_matrix_set_5d + END MODULE cp_dbcsr_operations diff --git a/src/dbcsr/dbcsr_api.F b/src/dbcsr/dbcsr_api.F index 63b6e84d70..b981b04068 100644 --- a/src/dbcsr/dbcsr_api.F +++ b/src/dbcsr/dbcsr_api.F @@ -243,10 +243,6 @@ MODULE dbcsr_api PUBLIC :: dbcsr_sum_replicated PUBLIC :: dbcsr_distribute - ! matrix set - PUBLIC :: dbcsr_allocate_matrix_set - PUBLIC :: dbcsr_deallocate_matrix_set - ! misc PUBLIC :: dbcsr_distribution_get_num_images PUBLIC :: convert_offsets_to_sizes @@ -390,22 +386,6 @@ MODULE dbcsr_api MODULE PROCEDURE dbcsr_reserve_block2d_c, dbcsr_reserve_block2d_z END INTERFACE - INTERFACE dbcsr_allocate_matrix_set - MODULE PROCEDURE allocate_dbcsr_matrix_set - MODULE PROCEDURE allocate_dbcsr_matrix_set_2d - MODULE PROCEDURE allocate_dbcsr_matrix_set_3d - MODULE PROCEDURE allocate_dbcsr_matrix_set_4d - MODULE PROCEDURE allocate_dbcsr_matrix_set_5d - END INTERFACE - - INTERFACE dbcsr_deallocate_matrix_set - MODULE PROCEDURE deallocate_dbcsr_matrix_set - MODULE PROCEDURE deallocate_dbcsr_matrix_set_2d - MODULE PROCEDURE deallocate_dbcsr_matrix_set_3d - MODULE PROCEDURE deallocate_dbcsr_matrix_set_4d - MODULE PROCEDURE deallocate_dbcsr_matrix_set_5d - END INTERFACE - INTERFACE csr_create MODULE PROCEDURE csr_create_new, csr_create_template END INTERFACE @@ -1541,285 +1521,6 @@ CONTAINS END SUBROUTINE dbcsr_deallocate_matrix -! ************************************************************************************************** -!> \brief Allocate and initialize a real matrix 1-dimensional set. -!> \param[in,out] matrix_set Set containing the DBCSR matrices -!> \param[in] nmatrix Size of set -!> \par History -!> 2009-08-17 Adapted from sparse_matrix_type for DBCSR -! ************************************************************************************************** - SUBROUTINE allocate_dbcsr_matrix_set(matrix_set, nmatrix) - TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_set - INTEGER, INTENT(IN) :: nmatrix - - CHARACTER(LEN=*), PARAMETER :: routineN = 'allocate_dbcsr_matrix_set', & - routineP = moduleN//':'//routineN - - INTEGER :: imatrix - - IF (ASSOCIATED(matrix_set)) CALL dbcsr_deallocate_matrix_set(matrix_set) - ALLOCATE (matrix_set(nmatrix)) - DO imatrix = 1, nmatrix - NULLIFY (matrix_set(imatrix)%matrix) - END DO - END SUBROUTINE allocate_dbcsr_matrix_set - -! ************************************************************************************************** -!> \brief Allocate and initialize a real matrix 2-dimensional set. -!> \param[in,out] matrix_set Set containing the DBCSR matrix pointer type -!> \param[in] nmatrix Size of set -!> \param mmatrix ... -!> \par History -!> 2009-08-17 Adapted from sparse_matrix_type for DBCSR -! ************************************************************************************************** - SUBROUTINE allocate_dbcsr_matrix_set_2d(matrix_set, nmatrix, mmatrix) - TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_set - INTEGER, INTENT(IN) :: nmatrix, mmatrix - - CHARACTER(LEN=*), PARAMETER :: routineN = 'allocate_dbcsr_matrix_set_2d', & - routineP = moduleN//':'//routineN - - INTEGER :: imatrix, jmatrix - - IF (ASSOCIATED(matrix_set)) CALL dbcsr_deallocate_matrix_set(matrix_set) - ALLOCATE (matrix_set(nmatrix, mmatrix)) - DO jmatrix = 1, mmatrix - DO imatrix = 1, nmatrix - NULLIFY (matrix_set(imatrix, jmatrix)%matrix) - END DO - END DO - END SUBROUTINE allocate_dbcsr_matrix_set_2d - -! ************************************************************************************************** -!> \brief Allocate and initialize a real matrix 3-dimensional set. -!> \param[in,out] matrix_set Set containing the DBCSR matrix pointer type -!> \param[in] nmatrix Size of set -!> \param mmatrix ... -!> \param pmatrix ... -!> \par History -!> 2009-08-17 Adapted from sparse_matrix_type for DBCSR -! ************************************************************************************************** - SUBROUTINE allocate_dbcsr_matrix_set_3d(matrix_set, nmatrix, mmatrix, pmatrix) - TYPE(dbcsr_p_type), DIMENSION(:, :, :), POINTER :: matrix_set - INTEGER, INTENT(IN) :: nmatrix, mmatrix, pmatrix - - CHARACTER(LEN=*), PARAMETER :: routineN = 'allocate_dbcsr_matrix_set_3d', & - routineP = moduleN//':'//routineN - - INTEGER :: imatrix, jmatrix, kmatrix - - IF (ASSOCIATED(matrix_set)) CALL dbcsr_deallocate_matrix_set(matrix_set) - ALLOCATE (matrix_set(nmatrix, mmatrix, pmatrix)) - DO kmatrix = 1, pmatrix - DO jmatrix = 1, mmatrix - DO imatrix = 1, nmatrix - NULLIFY (matrix_set(imatrix, jmatrix, kmatrix)%matrix) - END DO - END DO - END DO - END SUBROUTINE allocate_dbcsr_matrix_set_3d - -! ************************************************************************************************** -!> \brief Allocate and initialize a real matrix 4-dimensional set. -!> \param[in,out] matrix_set Set containing the DBCSR matrix pointer type -!> \param[in] nmatrix Size of set -!> \param mmatrix ... -!> \param pmatrix ... -!> \par History -!> 2009-08-17 Adapted from sparse_matrix_type for DBCSR -! ************************************************************************************************** - SUBROUTINE allocate_dbcsr_matrix_set_4d(matrix_set, nmatrix, mmatrix, pmatrix, qmatrix) - TYPE(dbcsr_p_type), DIMENSION(:, :, :,:), POINTER :: matrix_set - INTEGER, INTENT(IN) :: nmatrix, mmatrix, pmatrix, qmatrix - - CHARACTER(LEN=*), PARAMETER :: routineN = 'allocate_dbcsr_matrix_set_4d', & - routineP = moduleN//':'//routineN - - INTEGER :: imatrix, jmatrix, kmatrix, lmatrix - - IF (ASSOCIATED(matrix_set)) CALL dbcsr_deallocate_matrix_set(matrix_set) - ALLOCATE (matrix_set(nmatrix, mmatrix, pmatrix, qmatrix)) - DO lmatrix = 1, qmatrix - DO kmatrix = 1, pmatrix - DO jmatrix = 1, mmatrix - DO imatrix = 1, nmatrix - NULLIFY (matrix_set(imatrix, jmatrix, kmatrix, lmatrix)%matrix) - END DO - END DO - END DO - END DO - END SUBROUTINE allocate_dbcsr_matrix_set_4d - -! ************************************************************************************************** -!> \brief Allocate and initialize a real matrix 5-dimensional set. -!> \param[in,out] matrix_set Set containing the DBCSR matrix pointer type -!> \param[in] nmatrix Size of set -!> \param mmatrix ... -!> \param pmatrix ... -!> \par History -!> 2009-08-17 Adapted from sparse_matrix_type for DBCSR -! ************************************************************************************************** - SUBROUTINE allocate_dbcsr_matrix_set_5d(matrix_set, nmatrix, mmatrix, pmatrix, qmatrix, smatrix) - TYPE(dbcsr_p_type), DIMENSION(:, :, :,:,:), POINTER :: matrix_set - INTEGER, INTENT(IN) :: nmatrix, mmatrix, pmatrix, qmatrix, smatrix - - CHARACTER(LEN=*), PARAMETER :: routineN = 'allocate_dbcsr_matrix_set_5d', & - routineP = moduleN//':'//routineN - - INTEGER :: imatrix, jmatrix, kmatrix, lmatrix, hmatrix - - IF (ASSOCIATED(matrix_set)) CALL dbcsr_deallocate_matrix_set(matrix_set) - ALLOCATE (matrix_set(nmatrix, mmatrix, pmatrix, qmatrix, smatrix)) - DO hmatrix = 1, smatrix - DO lmatrix = 1, qmatrix - DO kmatrix = 1, pmatrix - DO jmatrix = 1, mmatrix - DO imatrix = 1, nmatrix - NULLIFY (matrix_set(imatrix, jmatrix, kmatrix, lmatrix, hmatrix)%matrix) - END DO - END DO - END DO - END DO - END DO - END SUBROUTINE allocate_dbcsr_matrix_set_5d - -! ************************************************************************************************** -!> \brief Deallocate a real matrix set and release all of the member matrices. -!> \param[in,out] matrix_set Set containing the DBCSR matrix pointer type -!> \par History -!> 2009-08-17 Adapted from sparse_matrix_type for DBCSR -! ************************************************************************************************** - SUBROUTINE deallocate_dbcsr_matrix_set(matrix_set) - - TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_set - - CHARACTER(LEN=*), PARAMETER :: routineN = 'deallocate_dbcsr_matrix_set', & - routineP = moduleN//':'//routineN - - INTEGER :: imatrix - - IF (ASSOCIATED(matrix_set)) THEN - DO imatrix = 1, SIZE(matrix_set) - CALL dbcsr_deallocate_matrix(matrix_set(imatrix)%matrix) - END DO - DEALLOCATE (matrix_set) - END IF - - END SUBROUTINE deallocate_dbcsr_matrix_set - -! ************************************************************************************************** -!> \brief Deallocate a real matrix set and release all of the member matrices. -!> \param[in,out] matrix_set Set containing the DBCSR matrix pointer type -!> \par History -!> 2009-08-17 Adapted from sparse_matrix_type for DBCSR -! ************************************************************************************************** - SUBROUTINE deallocate_dbcsr_matrix_set_2d(matrix_set) - - TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_set - - CHARACTER(LEN=*), PARAMETER :: routineN = 'deallocate_dbcsr_matrix_set_2d', & - routineP = moduleN//':'//routineN - - INTEGER :: imatrix, jmatrix - - IF (ASSOCIATED(matrix_set)) THEN - DO jmatrix = 1, SIZE(matrix_set, 2) - DO imatrix = 1, SIZE(matrix_set, 1) - CALL dbcsr_deallocate_matrix(matrix_set(imatrix, jmatrix)%matrix) - END DO - END DO - DEALLOCATE (matrix_set) - END IF - END SUBROUTINE deallocate_dbcsr_matrix_set_2d - -! ************************************************************************************************** -!> \brief Deallocate a real matrix set and release all of the member matrices. -!> \param[in,out] matrix_set Set containing the DBCSR matrix pointer type -!> \par History -!> 2009-08-17 Adapted from sparse_matrix_type for DBCSR -! ************************************************************************************************** - SUBROUTINE deallocate_dbcsr_matrix_set_3d(matrix_set) - - TYPE(dbcsr_p_type), DIMENSION(:, :, :), POINTER :: matrix_set - - CHARACTER(LEN=*), PARAMETER :: routineN = 'deallocate_dbcsr_matrix_set_3d', & - routineP = moduleN//':'//routineN - - INTEGER :: imatrix, jmatrix, kmatrix - - IF (ASSOCIATED(matrix_set)) THEN - DO kmatrix = 1, SIZE(matrix_set, 3) - DO jmatrix = 1, SIZE(matrix_set, 2) - DO imatrix = 1, SIZE(matrix_set, 1) - CALL dbcsr_deallocate_matrix(matrix_set(imatrix, jmatrix, kmatrix)%matrix) - END DO - END DO - END DO - DEALLOCATE (matrix_set) - END IF - END SUBROUTINE deallocate_dbcsr_matrix_set_3d - - -! ************************************************************************************************** -!> \brief Deallocate a real matrix set and release all of the member matrices. -!> \param[in,out] matrix_set Set containing the DBCSR matrix pointer type -!> \par History -!> 2009-08-17 Adapted from sparse_matrix_type for DBCSR -! ************************************************************************************************** - SUBROUTINE deallocate_dbcsr_matrix_set_4d(matrix_set) - - TYPE(dbcsr_p_type), DIMENSION(:, :, :, :), POINTER :: matrix_set - - CHARACTER(LEN=*), PARAMETER :: routineN = 'deallocate_dbcsr_matrix_set_4d', & - routineP = moduleN//':'//routineN - - INTEGER :: imatrix, jmatrix, kmatrix, lmatrix - - IF (ASSOCIATED(matrix_set)) THEN - DO lmatrix= 1, SIZE(matrix_set, 4) - DO kmatrix = 1, SIZE(matrix_set, 3) - DO jmatrix = 1, SIZE(matrix_set, 2) - DO imatrix = 1, SIZE(matrix_set, 1) - CALL dbcsr_deallocate_matrix(matrix_set(imatrix, jmatrix, kmatrix, lmatrix)%matrix) - END DO - END DO - END DO - END DO - DEALLOCATE (matrix_set) - END IF - END SUBROUTINE deallocate_dbcsr_matrix_set_4d - -! ************************************************************************************************** -!> \brief Deallocate a real matrix set and release all of the member matrices. -!> \param[in,out] matrix_set Set containing the DBCSR matrix pointer type -!> \par History -!> 2009-08-17 Adapted from sparse_matrix_type for DBCSR -! ************************************************************************************************** - SUBROUTINE deallocate_dbcsr_matrix_set_5d(matrix_set) - - TYPE(dbcsr_p_type), DIMENSION(:, :, :, :, :), POINTER :: matrix_set - - CHARACTER(LEN=*), PARAMETER :: routineN = 'deallocate_dbcsr_matrix_set_5d', & - routineP = moduleN//':'//routineN - - INTEGER :: imatrix, jmatrix, kmatrix, hmatrix, lmatrix - - IF (ASSOCIATED(matrix_set)) THEN - DO hmatrix= 1, SIZE(matrix_set, 5) - DO lmatrix= 1, SIZE(matrix_set, 4) - DO kmatrix = 1, SIZE(matrix_set, 3) - DO jmatrix = 1, SIZE(matrix_set, 2) - DO imatrix = 1, SIZE(matrix_set, 1) - CALL dbcsr_deallocate_matrix(matrix_set(imatrix, jmatrix, kmatrix, lmatrix, hmatrix)%matrix) - END DO - END DO - END DO - END DO - END DO - DEALLOCATE (matrix_set) - END IF - END SUBROUTINE deallocate_dbcsr_matrix_set_5d - ! ************************************************************************************************** !> \brief ... !> \param matrix ... diff --git a/src/dbcsr/ops/dbcsr_io.F b/src/dbcsr/ops/dbcsr_io.F index 321765bdd2..66a8ff4220 100644 --- a/src/dbcsr/ops/dbcsr_io.F +++ b/src/dbcsr/ops/dbcsr_io.F @@ -557,7 +557,7 @@ CONTAINS IF (m .GT. 10000) m = 0 IF (n .GT. 10000) n = 0 IF (m*n .LT. 1 .OR. m*n .GT. SIZE(matrix)) RETURN - WRITE (f, FMT="('(',I4,'(F15.9))')") cols + WRITE (f, FMT="('(',I4,'(F9.4))')") cols DO r = 1, rows IF (.NOT. t) THEN WRITE (iunit, FMT=f) matrix(r:r+(cols-1)*rows:rows) diff --git a/src/dm_ls_scf_qs.F b/src/dm_ls_scf_qs.F index 0c78f6a2aa..ce4e92e5bf 100644 --- a/src/dm_ls_scf_qs.F +++ b/src/dm_ls_scf_qs.F @@ -14,18 +14,18 @@ MODULE dm_ls_scf_qs USE atomic_kind_types, ONLY: atomic_kind_type USE cp_control_types, ONLY: dft_control_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,& cp_logger_get_default_unit_nr,& cp_logger_type USE cp_para_types, ONLY: cp_para_env_type USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube USE dbcsr_api, ONLY: & - dbcsr_allocate_matrix_set, dbcsr_complete_redistribute, dbcsr_copy, & - dbcsr_copy_into_existing, 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_type_real_4, dbcsr_type_real_8 + dbcsr_complete_redistribute, dbcsr_copy, dbcsr_copy_into_existing, 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_type_real_4, dbcsr_type_real_8 USE dm_ls_scf_types, ONLY: ls_cluster_atomic,& ls_cluster_molecular,& ls_mstruct_type,& diff --git a/src/emd/rt_hfx_utils.F b/src/emd/rt_hfx_utils.F index 5852fbf740..ee5050b62a 100644 --- a/src/emd/rt_hfx_utils.F +++ b/src/emd/rt_hfx_utils.F @@ -13,9 +13,9 @@ MODULE rt_hfx_utils USE cp_control_types, ONLY: dft_control_type USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl - USE dbcsr_api, ONLY: dbcsr_allocate_matrix_set,& - dbcsr_create,& - dbcsr_deallocate_matrix_set,& + USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& + dbcsr_deallocate_matrix_set + USE dbcsr_api, ONLY: dbcsr_create,& dbcsr_p_type,& dbcsr_set,& dbcsr_type_antisymmetric diff --git a/src/emd/rt_propagation_methods.F b/src/emd/rt_propagation_methods.F index cba9ebea63..5de93da604 100644 --- a/src/emd/rt_propagation_methods.F +++ b/src/emd/rt_propagation_methods.F @@ -19,7 +19,9 @@ MODULE rt_propagation_methods USE cp_control_types, ONLY: rtp_control_type USE cp_dbcsr_cholesky, ONLY: cp_dbcsr_cholesky_decompose,& cp_dbcsr_cholesky_invert - USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply + USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply,& + dbcsr_allocate_matrix_set,& + dbcsr_deallocate_matrix_set USE cp_fm_basic_linalg, ONLY: cp_fm_scale_and_add USE cp_fm_struct, ONLY: cp_fm_struct_create,& cp_fm_struct_double,& @@ -37,11 +39,11 @@ MODULE rt_propagation_methods cp_logger_type,& cp_to_string USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_allocate_matrix_set, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, & - dbcsr_deallocate_matrix_set, dbcsr_desymmetrize, dbcsr_filter, dbcsr_frobenius_norm, & - dbcsr_get_block_p, dbcsr_init_p, 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_transposed, dbcsr_type + dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_desymmetrize, & + dbcsr_filter, dbcsr_frobenius_norm, dbcsr_get_block_p, dbcsr_init_p, & + 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_transposed, dbcsr_type USE input_constants, ONLY: do_arnoldi,& do_bch,& do_em,& diff --git a/src/emd/rt_propagation_output.F b/src/emd/rt_propagation_output.F index 843a110423..fe243a3222 100644 --- a/src/emd/rt_propagation_output.F +++ b/src/emd/rt_propagation_output.F @@ -11,7 +11,9 @@ MODULE rt_propagation_output USE atomic_kind_types, ONLY: atomic_kind_type USE cp_control_types, ONLY: dft_control_type - USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply + USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply,& + dbcsr_allocate_matrix_set,& + dbcsr_deallocate_matrix_set USE cp_fm_basic_linalg, ONLY: cp_fm_scale_and_add USE cp_fm_struct, ONLY: cp_fm_struct_create,& cp_fm_struct_double,& @@ -35,11 +37,11 @@ MODULE rt_propagation_output cp_print_key_unit_nr USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_allocate_matrix_set, dbcsr_binary_write, dbcsr_checksum, dbcsr_copy, & - dbcsr_create, dbcsr_deallocate_matrix, dbcsr_deallocate_matrix_set, dbcsr_desymmetrize, & - dbcsr_filter, dbcsr_get_info, dbcsr_get_occupation, dbcsr_init_p, & - dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, & - dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, dbcsr_scale, dbcsr_set, dbcsr_type + dbcsr_add, dbcsr_binary_write, dbcsr_checksum, dbcsr_copy, dbcsr_create, & + dbcsr_deallocate_matrix, dbcsr_desymmetrize, dbcsr_filter, dbcsr_get_info, & + dbcsr_get_occupation, dbcsr_init_p, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & + dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, dbcsr_scale, & + dbcsr_set, dbcsr_type USE input_constants, ONLY: ehrenfest,& real_time_propagation USE input_section_types, ONLY: section_get_ivals,& diff --git a/src/emd/rt_propagation_utils.F b/src/emd/rt_propagation_utils.F index 4249e4a45b..6d1126185c 100644 --- a/src/emd/rt_propagation_utils.F +++ b/src/emd/rt_propagation_utils.F @@ -12,7 +12,8 @@ MODULE rt_propagation_utils USE atomic_kind_types, ONLY: atomic_kind_type USE cp_control_types, ONLY: dft_control_type,& rtp_control_type - USE cp_dbcsr_operations, ONLY: cp_dbcsr_plus_fm_fm_t + USE cp_dbcsr_operations, ONLY: cp_dbcsr_plus_fm_fm_t,& + dbcsr_deallocate_matrix_set USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale USE cp_fm_types, ONLY: cp_fm_create,& cp_fm_get_info,& @@ -27,10 +28,10 @@ MODULE rt_propagation_utils USE cp_para_types, ONLY: cp_para_env_type USE dbcsr_api, ONLY: & dbcsr_add, dbcsr_binary_read, dbcsr_checksum, dbcsr_copy, dbcsr_copy_into_existing, & - dbcsr_create, dbcsr_deallocate_matrix, dbcsr_deallocate_matrix_set, dbcsr_desymmetrize, & - dbcsr_distribution_type, dbcsr_filter, dbcsr_get_info, dbcsr_iterator_blocks_left, & - dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, & - dbcsr_p_type, dbcsr_scale, dbcsr_set, dbcsr_type + dbcsr_create, dbcsr_deallocate_matrix, dbcsr_desymmetrize, dbcsr_distribution_type, & + dbcsr_filter, dbcsr_get_info, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & + dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, dbcsr_scale, & + dbcsr_set, dbcsr_type USE input_constants, ONLY: use_restart_wfn,& use_rt_restart USE input_section_types, ONLY: section_vals_get_subs_vals,& diff --git a/src/et_coupling.F b/src/et_coupling.F index 7258c94bd4..bba6f65890 100644 --- a/src/et_coupling.F +++ b/src/et_coupling.F @@ -10,7 +10,8 @@ ! ************************************************************************************************** MODULE et_coupling USE cp_control_types, ONLY: dft_control_type - USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply + USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply,& + dbcsr_deallocate_matrix_set USE cp_fm_basic_linalg, ONLY: cp_fm_invert,& cp_fm_transpose USE cp_fm_pool_types, ONLY: cp_fm_pool_p_type,& @@ -28,8 +29,7 @@ MODULE et_coupling USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr USE cp_para_types, ONLY: cp_para_env_type - USE dbcsr_api, ONLY: dbcsr_deallocate_matrix_set,& - dbcsr_p_type + USE dbcsr_api, ONLY: dbcsr_p_type USE input_constants, ONLY: cdft_alpha_constraint,& cdft_beta_constraint,& cdft_charge_constraint,& diff --git a/src/kg_energy_corrections.F b/src/kg_energy_corrections.F index 0ff97cf74a..4d9c3796b7 100644 --- a/src/kg_energy_corrections.F +++ b/src/kg_energy_corrections.F @@ -22,7 +22,9 @@ MODULE kg_energy_corrections USE cp_control_types, ONLY: dft_control_type USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& - copy_fm_to_dbcsr + copy_fm_to_dbcsr,& + dbcsr_allocate_matrix_set,& + dbcsr_deallocate_matrix_set USE cp_fm_basic_linalg, ONLY: cp_fm_triangular_invert USE cp_fm_cholesky, ONLY: cp_fm_cholesky_decompose USE cp_fm_diag, ONLY: choose_eigv_solver @@ -39,10 +41,9 @@ MODULE kg_energy_corrections cp_logger_type USE cp_para_types, ONLY: cp_para_env_type USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_allocate_matrix_set, dbcsr_copy, dbcsr_create, & - dbcsr_deallocate_matrix_set, dbcsr_desymmetrize, dbcsr_distribution_type, dbcsr_filter, & - dbcsr_get_info, dbcsr_init_p, dbcsr_multiply, dbcsr_p_type, dbcsr_release, dbcsr_set, & - dbcsr_trace, dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_symmetric + dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, dbcsr_distribution_type, & + dbcsr_filter, dbcsr_get_info, dbcsr_init_p, dbcsr_multiply, dbcsr_p_type, dbcsr_release, & + dbcsr_set, dbcsr_trace, dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_symmetric USE distribution_1d_types, ONLY: distribution_1d_type USE distribution_2d_types, ONLY: distribution_2d_type USE external_potential_types, ONLY: get_potential,& diff --git a/src/kg_environment_types.F b/src/kg_environment_types.F index d19a56cbb5..1f216fe623 100644 --- a/src/kg_environment_types.F +++ b/src/kg_environment_types.F @@ -11,8 +11,8 @@ !> \author Martin Haeufel ! ************************************************************************************************** MODULE kg_environment_types - USE dbcsr_api, ONLY: dbcsr_deallocate_matrix_set,& - dbcsr_p_type + USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set + USE dbcsr_api, ONLY: dbcsr_p_type USE input_section_types, ONLY: section_vals_type USE kinds, ONLY: dp USE lri_environment_types, ONLY: lri_density_release,& diff --git a/src/kg_tnadd_mat.F b/src/kg_tnadd_mat.F index 0b62792728..93730d1e8f 100644 --- a/src/kg_tnadd_mat.F +++ b/src/kg_tnadd_mat.F @@ -15,10 +15,16 @@ MODULE kg_tnadd_mat USE basis_set_types, ONLY: gto_basis_set_p_type,& gto_basis_set_type USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl - USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_allocate_matrix_set, dbcsr_create, dbcsr_deallocate_matrix_set, & - dbcsr_distribution_type, dbcsr_finalize, dbcsr_get_block_p, dbcsr_p_type, dbcsr_set, & - dbcsr_type_symmetric + USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& + dbcsr_deallocate_matrix_set + USE dbcsr_api, ONLY: dbcsr_add,& + dbcsr_create,& + dbcsr_distribution_type,& + dbcsr_finalize,& + dbcsr_get_block_p,& + dbcsr_p_type,& + dbcsr_set,& + dbcsr_type_symmetric USE external_potential_types, ONLY: get_potential,& local_potential_type USE kg_environment_types, ONLY: kg_environment_type diff --git a/src/kpoint_transitional.F b/src/kpoint_transitional.F index 4cfef620cf..ac7471c7e6 100644 --- a/src/kpoint_transitional.F +++ b/src/kpoint_transitional.F @@ -15,8 +15,8 @@ !> \author Ole Schuett ! ************************************************************************************************** MODULE kpoint_transitional - USE dbcsr_api, ONLY: dbcsr_deallocate_matrix_set,& - dbcsr_p_type + USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set + USE dbcsr_api, ONLY: dbcsr_p_type #include "./base/base_uses.f90" IMPLICIT NONE diff --git a/src/lri_environment_types.F b/src/lri_environment_types.F index e06a6866af..8c436079f9 100644 --- a/src/lri_environment_types.F +++ b/src/lri_environment_types.F @@ -19,8 +19,8 @@ MODULE lri_environment_types USE basis_set_types, ONLY: deallocate_gto_basis_set,& gto_basis_set_p_type,& gto_basis_set_type - USE dbcsr_api, ONLY: dbcsr_deallocate_matrix_set,& - dbcsr_p_type + USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set + USE dbcsr_api, ONLY: dbcsr_p_type USE kinds, ONLY: INT_8,& dp,& sp diff --git a/src/mao_basis.F b/src/mao_basis.F index f573243757..704d7a56b9 100644 --- a/src/mao_basis.F +++ b/src/mao_basis.F @@ -15,9 +15,9 @@ MODULE mao_basis USE basis_set_types, ONLY: gto_basis_set_p_type,& gto_basis_set_type USE cp_control_types, ONLY: dft_control_type - USE dbcsr_api, ONLY: dbcsr_allocate_matrix_set,& - dbcsr_create,& - dbcsr_deallocate_matrix_set,& + USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& + dbcsr_deallocate_matrix_set + USE dbcsr_api, ONLY: dbcsr_create,& dbcsr_distribution_type,& dbcsr_p_type,& dbcsr_reserve_diag_blocks,& diff --git a/src/mao_methods.F b/src/mao_methods.F index e451e48204..e0945e9723 100644 --- a/src/mao_methods.F +++ b/src/mao_methods.F @@ -21,7 +21,8 @@ MODULE mao_methods USE cp_control_types, ONLY: dft_control_type USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& - cp_dbcsr_plus_fm_fm_t + cp_dbcsr_plus_fm_fm_t,& + dbcsr_allocate_matrix_set USE cp_fm_diag, ONLY: cp_fm_geeig USE cp_fm_struct, ONLY: cp_fm_struct_create,& cp_fm_struct_release,& @@ -31,8 +32,8 @@ MODULE mao_methods cp_fm_type USE cp_para_types, ONLY: cp_para_env_type USE dbcsr_api, ONLY: & - dbcsr_allocate_matrix_set, dbcsr_create, dbcsr_desymmetrize, dbcsr_distribution_type, & - dbcsr_get_block_p, dbcsr_get_info, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & + dbcsr_create, dbcsr_desymmetrize, dbcsr_distribution_type, dbcsr_get_block_p, & + dbcsr_get_info, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, & dbcsr_p_type, dbcsr_release, dbcsr_reserve_diag_blocks, dbcsr_set, dbcsr_trace, & dbcsr_type, dbcsr_type_no_symmetry diff --git a/src/mao_optimizer.F b/src/mao_optimizer.F index d8be1eaffa..8dc91cad47 100644 --- a/src/mao_optimizer.F +++ b/src/mao_optimizer.F @@ -11,9 +11,10 @@ !> \author JGH ! ************************************************************************************************** MODULE mao_optimizer + USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& + dbcsr_deallocate_matrix_set USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_allocate_matrix_set, dbcsr_copy, dbcsr_create, & - dbcsr_deallocate_matrix_set, dbcsr_distribution_type, dbcsr_get_info, dbcsr_norm, & + dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_distribution_type, dbcsr_get_info, dbcsr_norm, & dbcsr_norm_maxabsnorm, dbcsr_p_type, dbcsr_release, dbcsr_reserve_diag_blocks, dbcsr_type, & dbcsr_type_symmetric USE kinds, ONLY: dp diff --git a/src/mao_wfn_analysis.F b/src/mao_wfn_analysis.F index 5f55e31c3b..fecaeaa8c7 100644 --- a/src/mao_wfn_analysis.F +++ b/src/mao_wfn_analysis.F @@ -21,14 +21,16 @@ MODULE mao_wfn_analysis USE cp_dbcsr_cholesky, ONLY: cp_dbcsr_cholesky_decompose,& cp_dbcsr_cholesky_restore USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl + USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& + dbcsr_deallocate_matrix_set USE cp_para_types, ONLY: cp_para_env_type USE dbcsr_api, ONLY: & - dbcsr_allocate_matrix_set, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix_set, & - dbcsr_desymmetrize, dbcsr_distribution_type, dbcsr_get_block_diag, dbcsr_get_block_p, & - dbcsr_get_info, 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_replicate_all, dbcsr_reserve_diag_blocks, dbcsr_trace, & - dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_symmetric + dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, dbcsr_distribution_type, & + dbcsr_get_block_diag, dbcsr_get_block_p, dbcsr_get_info, 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_replicate_all, & + dbcsr_reserve_diag_blocks, dbcsr_trace, dbcsr_type, dbcsr_type_no_symmetry, & + dbcsr_type_symmetric USE input_section_types, ONLY: section_vals_get,& section_vals_type,& section_vals_val_get diff --git a/src/minbas_methods.F b/src/minbas_methods.F index 85b8dd68b5..9fafd2daae 100644 --- a/src/minbas_methods.F +++ b/src/minbas_methods.F @@ -13,7 +13,9 @@ MODULE minbas_methods USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& - copy_fm_to_dbcsr + copy_fm_to_dbcsr,& + dbcsr_allocate_matrix_set,& + dbcsr_deallocate_matrix_set USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale USE cp_fm_diag, ONLY: choose_eigv_solver,& cp_fm_power @@ -28,8 +30,7 @@ MODULE minbas_methods USE cp_gemm_interface, ONLY: cp_gemm USE cp_para_types, ONLY: cp_para_env_type USE dbcsr_api, ONLY: & - dbcsr_allocate_matrix_set, dbcsr_create, dbcsr_deallocate_matrix_set, & - dbcsr_distribution_type, dbcsr_filter, dbcsr_iterator_blocks_left, & + dbcsr_create, dbcsr_distribution_type, dbcsr_filter, dbcsr_iterator_blocks_left, & dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, & dbcsr_multiply, dbcsr_p_type, dbcsr_release, dbcsr_reserve_diag_blocks, dbcsr_type, & dbcsr_type_no_symmetry diff --git a/src/minbas_wfn_analysis.F b/src/minbas_wfn_analysis.F index a44d1f8efa..cb312f3740 100644 --- a/src/minbas_wfn_analysis.F +++ b/src/minbas_wfn_analysis.F @@ -20,7 +20,9 @@ MODULE minbas_wfn_analysis USE cp_control_types, ONLY: dft_control_type USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& cp_dbcsr_plus_fm_fm_t,& - cp_dbcsr_sm_fm_multiply + cp_dbcsr_sm_fm_multiply,& + dbcsr_allocate_matrix_set,& + dbcsr_deallocate_matrix_set USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale USE cp_fm_struct, ONLY: cp_fm_struct_create,& cp_fm_struct_release,& @@ -38,11 +40,11 @@ MODULE minbas_wfn_analysis USE cp_para_types, ONLY: cp_para_env_type USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube USE dbcsr_api, ONLY: & - dbcsr_allocate_matrix_set, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix_set, & - dbcsr_distribution_type, dbcsr_get_block_p, 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_set, dbcsr_trace, dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_symmetric + dbcsr_copy, dbcsr_create, dbcsr_distribution_type, dbcsr_get_block_p, & + 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_set, dbcsr_trace, dbcsr_type, dbcsr_type_no_symmetry, & + dbcsr_type_symmetric USE input_section_types, ONLY: section_get_ivals,& section_vals_get,& section_vals_get_subs_vals,& diff --git a/src/mp2_cphf.F b/src/mp2_cphf.F index 2720450087..2d92efbe08 100644 --- a/src/mp2_cphf.F +++ b/src/mp2_cphf.F @@ -15,7 +15,8 @@ MODULE mp2_cphf USE cp_control_types, ONLY: dft_control_type USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& - copy_fm_to_dbcsr + copy_fm_to_dbcsr,& + dbcsr_allocate_matrix_set USE cp_fm_basic_linalg, ONLY: cp_fm_upper_to_full USE cp_fm_struct, ONLY: cp_fm_struct_create,& cp_fm_struct_release,& @@ -29,9 +30,14 @@ MODULE mp2_cphf cp_fm_type USE cp_gemm_interface, ONLY: cp_gemm USE cp_para_types, ONLY: cp_para_env_type - USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_allocate_matrix_set, dbcsr_copy, dbcsr_create, dbcsr_p_type, & - dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_type_symmetric + USE dbcsr_api, ONLY: dbcsr_add,& + dbcsr_copy,& + dbcsr_create,& + dbcsr_p_type,& + dbcsr_release,& + dbcsr_scale,& + dbcsr_set,& + dbcsr_type_symmetric USE hfx_energy_potential, ONLY: integrate_four_center USE hfx_types, ONLY: alloc_containers,& hfx_container_type,& diff --git a/src/mp2_gpw.F b/src/mp2_gpw.F index 998ea0449f..0beb25c694 100644 --- a/src/mp2_gpw.F +++ b/src/mp2_gpw.F @@ -26,7 +26,9 @@ MODULE mp2_gpw copy_fm_to_dbcsr,& cp_dbcsr_dist2d_to_dist,& cp_dbcsr_m_by_n_from_row_template,& - cp_dbcsr_m_by_n_from_template + cp_dbcsr_m_by_n_from_template,& + dbcsr_allocate_matrix_set,& + dbcsr_deallocate_matrix_set USE cp_fm_struct, ONLY: cp_fm_struct_create,& cp_fm_struct_release,& cp_fm_struct_type @@ -50,8 +52,7 @@ MODULE mp2_gpw cp_para_env_release USE cp_para_types, ONLY: cp_para_env_type USE dbcsr_api, ONLY: & - dbcsr_add_on_diag, dbcsr_allocate_matrix_set, dbcsr_clear_mempools, dbcsr_copy, & - dbcsr_create, dbcsr_deallocate_matrix_set, dbcsr_distribution_new, & + dbcsr_add_on_diag, dbcsr_clear_mempools, dbcsr_copy, dbcsr_create, dbcsr_distribution_new, & dbcsr_distribution_release, dbcsr_distribution_type, dbcsr_filter, dbcsr_get_block_p, & dbcsr_get_info, dbcsr_init_p, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, & diff --git a/src/mp2_ri_gpw.F b/src/mp2_ri_gpw.F index eca1247dce..a41470ec18 100644 --- a/src/mp2_ri_gpw.F +++ b/src/mp2_ri_gpw.F @@ -37,7 +37,9 @@ MODULE mp2_ri_gpw USE cp_control_types, ONLY: dft_control_type USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& - cp_dbcsr_m_by_n_from_template + cp_dbcsr_m_by_n_from_template,& + dbcsr_allocate_matrix_set,& + dbcsr_deallocate_matrix_set USE cp_eri_mme_interface, ONLY: cp_eri_mme_param,& cp_eri_mme_set_params USE cp_fm_basic_linalg, ONLY: cp_fm_triangular_invert @@ -54,14 +56,14 @@ MODULE mp2_ri_gpw cp_para_env_release USE cp_para_types, ONLY: cp_para_env_type USE dbcsr_api, ONLY: & - dbcsr_allocate_matrix_set, dbcsr_complete_redistribute, dbcsr_copy, dbcsr_create, & - dbcsr_deallocate_matrix, dbcsr_deallocate_matrix_set, dbcsr_desymmetrize, & - dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, dbcsr_get_block_p, 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_p_type, dbcsr_put_block, dbcsr_release, dbcsr_release_p, dbcsr_reserve_all_blocks, & - dbcsr_reserve_blocks, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, & - dbcsr_type_no_symmetry, dbcsr_type_real_8, dbcsr_type_symmetric + dbcsr_complete_redistribute, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, & + dbcsr_desymmetrize, dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, & + dbcsr_get_block_p, 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_p_type, dbcsr_put_block, & + dbcsr_release, dbcsr_release_p, dbcsr_reserve_all_blocks, dbcsr_reserve_blocks, dbcsr_set, & + dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, dbcsr_type_real_8, & + dbcsr_type_symmetric USE dbcsr_tensor_api, ONLY: & dbcsr_t_contract, dbcsr_t_create, dbcsr_t_destroy, dbcsr_t_distribution_destroy, & dbcsr_t_distribution_new, dbcsr_t_distribution_type, dbcsr_t_get_block, & diff --git a/src/mp2_ri_grad.F b/src/mp2_ri_grad.F index 907cbbb7d8..fcfb3149ff 100644 --- a/src/mp2_ri_grad.F +++ b/src/mp2_ri_grad.F @@ -16,7 +16,8 @@ MODULE mp2_ri_grad pbc USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type - USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm + USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& + dbcsr_deallocate_matrix_set USE cp_eri_mme_interface, ONLY: cp_eri_mme_param USE cp_fm_struct, ONLY: cp_fm_struct_create,& cp_fm_struct_release,& @@ -34,9 +35,9 @@ MODULE mp2_ri_grad cp_para_env_release USE cp_para_types, ONLY: cp_para_env_type USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_copy, dbcsr_copy_into_existing, dbcsr_create, & - dbcsr_deallocate_matrix_set, dbcsr_multiply, dbcsr_p_type, dbcsr_release, dbcsr_set, & - dbcsr_transposed, dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_symmetric + dbcsr_add, dbcsr_copy, dbcsr_copy_into_existing, dbcsr_create, dbcsr_multiply, & + dbcsr_p_type, dbcsr_release, dbcsr_set, dbcsr_transposed, dbcsr_type, & + dbcsr_type_no_symmetry, dbcsr_type_symmetric USE gaussian_gridlevels, ONLY: gaussian_gridlevel USE input_constants, ONLY: do_eri_gpw,& do_eri_mme diff --git a/src/mp2_ri_grad_util.F b/src/mp2_ri_grad_util.F index 0525180f5e..e7b5e63d31 100644 --- a/src/mp2_ri_grad_util.F +++ b/src/mp2_ri_grad_util.F @@ -14,7 +14,8 @@ MODULE mp2_ri_grad_util cp_blacs_env_release,& cp_blacs_env_type USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr,& - cp_dbcsr_m_by_n_from_template + cp_dbcsr_m_by_n_from_template,& + dbcsr_allocate_matrix_set USE cp_fm_struct, ONLY: cp_fm_struct_create,& cp_fm_struct_release,& cp_fm_struct_type @@ -28,8 +29,7 @@ MODULE mp2_ri_grad_util cp_fm_type USE cp_gemm_interface, ONLY: cp_gemm USE cp_para_types, ONLY: cp_para_env_type - USE dbcsr_api, ONLY: dbcsr_allocate_matrix_set,& - dbcsr_iterator_blocks_left,& + USE dbcsr_api, ONLY: dbcsr_iterator_blocks_left,& dbcsr_iterator_next_block,& dbcsr_iterator_start,& dbcsr_iterator_stop,& diff --git a/src/negf_methods.F b/src/negf_methods.F index c2a0cb1091..73f72c8d86 100644 --- a/src/negf_methods.F +++ b/src/negf_methods.F @@ -22,6 +22,7 @@ MODULE negf_methods cp_cfm_release, cp_cfm_retain, cp_cfm_set_submatrix, cp_cfm_start_copy_general, & cp_cfm_to_fm, cp_cfm_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set USE cp_fm_basic_linalg, ONLY: cp_fm_scale,& cp_fm_scale_and_add,& cp_fm_trace @@ -40,8 +41,7 @@ MODULE negf_methods cp_print_key_unit_nr USE cp_para_types, ONLY: cp_para_env_type USE cp_subsys_types, ONLY: cp_subsys_type - USE dbcsr_api, ONLY: dbcsr_allocate_matrix_set,& - dbcsr_copy,& + USE dbcsr_api, ONLY: dbcsr_copy,& dbcsr_deallocate_matrix,& dbcsr_init_p,& dbcsr_p_type,& diff --git a/src/optimize_embedding_potential.F b/src/optimize_embedding_potential.F index a9b808ada1..63e4231e72 100644 --- a/src/optimize_embedding_potential.F +++ b/src/optimize_embedding_potential.F @@ -13,7 +13,8 @@ MODULE optimize_embedding_potential cp_blacs_env_release,& cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type - USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm + USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& + dbcsr_deallocate_matrix_set USE cp_files, ONLY: close_file,& open_file USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale,& @@ -36,8 +37,7 @@ MODULE optimize_embedding_potential cp_print_key_unit_nr USE cp_para_types, ONLY: cp_para_env_type USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube - USE dbcsr_api, ONLY: dbcsr_deallocate_matrix_set,& - dbcsr_p_type + USE dbcsr_api, ONLY: dbcsr_p_type USE embed_types, ONLY: opt_embed_pot_type USE force_env_types, ONLY: force_env_type USE input_constants, ONLY: embed_level_shift,& diff --git a/src/pexsi_methods.F b/src/pexsi_methods.F index 375f35fd25..3670a86802 100644 --- a/src/pexsi_methods.F +++ b/src/pexsi_methods.F @@ -21,16 +21,16 @@ MODULE pexsi_methods set_arnoldi_initial_vector,& setup_arnoldi_data USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_to_csr_screening + USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_unit_nr,& cp_logger_type USE dbcsr_api, ONLY: & convert_csr_to_dbcsr, convert_dbcsr_to_csr, csr_create, csr_create_from_dbcsr, & - csr_destroy, csr_eqrow_floor_dist, csr_print_sparsity, dbcsr_allocate_matrix_set, & - dbcsr_copy, dbcsr_copy_into_existing, dbcsr_create, dbcsr_desymmetrize, & - dbcsr_distribution_get, dbcsr_distribution_type, dbcsr_get_info, dbcsr_has_symmetry, & - dbcsr_p_type, dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry, & - dbcsr_type_real_8 + csr_destroy, csr_eqrow_floor_dist, csr_print_sparsity, dbcsr_copy, & + dbcsr_copy_into_existing, dbcsr_create, dbcsr_desymmetrize, dbcsr_distribution_get, & + dbcsr_distribution_type, dbcsr_get_info, dbcsr_has_symmetry, dbcsr_p_type, dbcsr_release, & + dbcsr_scale, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_real_8 USE dm_ls_scf_qs, ONLY: matrix_ls_to_qs USE dm_ls_scf_types, ONLY: ls_scf_env_type USE input_section_types, ONLY: section_vals_type,& diff --git a/src/qmmm_se_energy.F b/src/qmmm_se_energy.F index 99b21bf7d4..7c17c77575 100644 --- a/src/qmmm_se_energy.F +++ b/src/qmmm_se_energy.F @@ -14,6 +14,7 @@ MODULE qmmm_se_energy USE cell_types, ONLY: cell_type,& pbc USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set USE cp_dbcsr_output, ONLY: cp_dbcsr_write_sparse_matrix USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_type @@ -22,8 +23,7 @@ MODULE qmmm_se_energy cp_print_key_should_output,& cp_print_key_unit_nr USE cp_para_types, ONLY: cp_para_env_type - USE dbcsr_api, ONLY: dbcsr_allocate_matrix_set,& - dbcsr_copy,& + USE dbcsr_api, ONLY: dbcsr_copy,& dbcsr_get_block_p,& dbcsr_p_type,& dbcsr_set diff --git a/src/qs_active_space_methods.F b/src/qs_active_space_methods.F index 0b5d918ab1..77ea63e99a 100644 --- a/src/qs_active_space_methods.F +++ b/src/qs_active_space_methods.F @@ -19,7 +19,8 @@ MODULE qs_active_space_methods USE cell_types, ONLY: cell_type USE cp_control_types, ONLY: dft_control_type USE cp_dbcsr_operations, ONLY: cp_dbcsr_plus_fm_fm_t,& - cp_dbcsr_sm_fm_multiply + cp_dbcsr_sm_fm_multiply,& + dbcsr_allocate_matrix_set USE cp_files, ONLY: close_file,& open_file USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale @@ -43,7 +44,6 @@ MODULE qs_active_space_methods USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube USE dbcsr_api, ONLY: csr_create,& csr_type,& - dbcsr_allocate_matrix_set,& dbcsr_copy,& dbcsr_p_type,& dbcsr_type diff --git a/src/qs_active_space_types.F b/src/qs_active_space_types.F index dbe9b23651..11bdce254f 100644 --- a/src/qs_active_space_types.F +++ b/src/qs_active_space_types.F @@ -11,11 +11,11 @@ ! ************************************************************************************************** MODULE qs_active_space_types + USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set USE cp_fm_types, ONLY: cp_fm_p_type,& cp_fm_release USE dbcsr_api, ONLY: csr_destroy,& csr_p_type,& - dbcsr_deallocate_matrix_set,& dbcsr_p_type USE kinds, ONLY: dp USE qs_mo_types, ONLY: deallocate_mo_set,& diff --git a/src/qs_basis_gradient.F b/src/qs_basis_gradient.F index c6d01aed58..727e1dc8dd 100644 --- a/src/qs_basis_gradient.F +++ b/src/qs_basis_gradient.F @@ -13,12 +13,12 @@ MODULE qs_basis_gradient get_atomic_kind,& get_atomic_kind_set USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set USE cp_fm_types, ONLY: 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_allocate_matrix_set,& - dbcsr_copy,& + USE dbcsr_api, ONLY: dbcsr_copy,& dbcsr_p_type,& dbcsr_set,& dbcsr_type diff --git a/src/qs_collocate_density.F b/src/qs_collocate_density.F index bd52ab5568..60a89e42fc 100644 --- a/src/qs_collocate_density.F +++ b/src/qs_collocate_density.F @@ -41,6 +41,8 @@ MODULE qs_collocate_density USE cell_types, ONLY: cell_type,& pbc USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& + dbcsr_deallocate_matrix_set USE cp_fm_types, ONLY: cp_fm_get_element,& cp_fm_get_info,& cp_fm_type @@ -49,9 +51,7 @@ MODULE qs_collocate_density return_cube,& return_cube_nonortho USE d3_poly, ONLY: poly_cp2k2d3 - USE dbcsr_api, ONLY: dbcsr_allocate_matrix_set,& - dbcsr_copy,& - dbcsr_deallocate_matrix_set,& + USE dbcsr_api, ONLY: dbcsr_copy,& dbcsr_get_block_p,& dbcsr_p_type,& dbcsr_type diff --git a/src/qs_commutators.F b/src/qs_commutators.F index d194029557..62b2055cfd 100644 --- a/src/qs_commutators.F +++ b/src/qs_commutators.F @@ -14,8 +14,8 @@ MODULE qs_commutators USE commutator_rpnl, ONLY: build_com_rpnl USE cp_control_types, ONLY: dft_control_type USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl - USE dbcsr_api, ONLY: dbcsr_allocate_matrix_set,& - dbcsr_create,& + USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set + USE dbcsr_api, ONLY: dbcsr_create,& dbcsr_p_type,& dbcsr_set USE kinds, ONLY: dp diff --git a/src/qs_core_hamiltonian.F b/src/qs_core_hamiltonian.F index 1db50a2a3e..f912f6ed8d 100644 --- a/src/qs_core_hamiltonian.F +++ b/src/qs_core_hamiltonian.F @@ -81,6 +81,8 @@ MODULE qs_core_hamiltonian USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl + USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& + dbcsr_deallocate_matrix_set USE cp_dbcsr_output, ONLY: cp_dbcsr_write_matrix_dist,& cp_dbcsr_write_sparse_matrix USE cp_log_handling, ONLY: cp_get_default_logger,& @@ -91,8 +93,7 @@ MODULE qs_core_hamiltonian cp_print_key_unit_nr USE cp_para_types, ONLY: cp_para_env_type USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_allocate_matrix_set, dbcsr_copy, dbcsr_create, & - dbcsr_deallocate_matrix_set, dbcsr_distribution_type, dbcsr_iterator_blocks_left, & + dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_distribution_type, dbcsr_iterator_blocks_left, & dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, & dbcsr_p_type, dbcsr_type USE input_constants, ONLY: do_admm_purify_none,& diff --git a/src/qs_density_mixing_types.F b/src/qs_density_mixing_types.F index d6f813b81d..1033b684ed 100644 --- a/src/qs_density_mixing_types.F +++ b/src/qs_density_mixing_types.F @@ -11,8 +11,8 @@ ! ************************************************************************************************** MODULE qs_density_mixing_types USE ao_util, ONLY: exp_radius + USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set USE dbcsr_api, ONLY: dbcsr_deallocate_matrix,& - dbcsr_deallocate_matrix_set,& dbcsr_p_type,& dbcsr_type USE input_constants, ONLY: broy_mix,& diff --git a/src/qs_dftb_matrices.F b/src/qs_dftb_matrices.F index aa92cd92aa..aa65f93477 100644 --- a/src/qs_dftb_matrices.F +++ b/src/qs_dftb_matrices.F @@ -20,6 +20,8 @@ MODULE qs_dftb_matrices USE cp_control_types, ONLY: dft_control_type,& dftb_control_type USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl + USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& + dbcsr_deallocate_matrix_set USE cp_dbcsr_output, ONLY: cp_dbcsr_write_sparse_matrix USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_type @@ -29,11 +31,11 @@ MODULE qs_dftb_matrices cp_print_key_unit_nr USE cp_para_types, ONLY: cp_para_env_type USE dbcsr_api, ONLY: & - convert_offsets_to_sizes, dbcsr_add, dbcsr_allocate_matrix_set, dbcsr_copy, dbcsr_create, & - dbcsr_deallocate_matrix_set, dbcsr_distribution_type, dbcsr_finalize, dbcsr_get_block_p, & - dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, & - dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, dbcsr_p_type, dbcsr_set, & - dbcsr_trace, dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_symmetric + convert_offsets_to_sizes, dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_distribution_type, & + dbcsr_finalize, dbcsr_get_block_p, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & + dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, & + dbcsr_p_type, dbcsr_set, dbcsr_trace, dbcsr_type, dbcsr_type_antisymmetric, & + dbcsr_type_symmetric USE erf_fn, ONLY: erfc USE ewald_environment_types, ONLY: ewald_env_create,& ewald_env_get,& diff --git a/src/qs_efield_berry.F b/src/qs_efield_berry.F index 13111b6af9..a08d00dfd0 100644 --- a/src/qs_efield_berry.F +++ b/src/qs_efield_berry.F @@ -30,7 +30,8 @@ MODULE qs_efield_berry USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& copy_fm_to_dbcsr,& cp_dbcsr_plus_fm_fm_t,& - cp_dbcsr_sm_fm_multiply + cp_dbcsr_sm_fm_multiply,& + dbcsr_deallocate_matrix_set USE cp_fm_basic_linalg, ONLY: cp_fm_scale_and_add USE cp_fm_struct, ONLY: cp_fm_struct_create,& cp_fm_struct_release,& @@ -43,7 +44,6 @@ MODULE qs_efield_berry USE cp_gemm_interface, ONLY: cp_gemm USE cp_para_types, ONLY: cp_para_env_type USE dbcsr_api, ONLY: dbcsr_copy,& - dbcsr_deallocate_matrix_set,& dbcsr_get_block_p,& dbcsr_p_type,& dbcsr_set,& diff --git a/src/qs_energy_init.F b/src/qs_energy_init.F index 5e8438831f..9911b74da0 100644 --- a/src/qs_energy_init.F +++ b/src/qs_energy_init.F @@ -11,9 +11,9 @@ ! ************************************************************************************************** MODULE qs_energy_init USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set USE cp_para_types, ONLY: cp_para_env_type - USE dbcsr_api, ONLY: dbcsr_allocate_matrix_set,& - dbcsr_copy,& + USE dbcsr_api, ONLY: dbcsr_copy,& dbcsr_p_type,& dbcsr_set,& dbcsr_type diff --git a/src/qs_fb_env_methods.F b/src/qs_fb_env_methods.F index 00aca1ca2f..9cade5649f 100644 --- a/src/qs_fb_env_methods.F +++ b/src/qs_fb_env_methods.F @@ -13,7 +13,9 @@ MODULE qs_fb_env_methods USE cell_types, ONLY: cell_type USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type - USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm + USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& + dbcsr_allocate_matrix_set,& + dbcsr_deallocate_matrix_set USE cp_fm_basic_linalg, ONLY: cp_fm_gemm,& cp_fm_symm,& cp_fm_triangular_invert,& @@ -40,10 +42,9 @@ MODULE qs_fb_env_methods USE cp_para_types, ONLY: cp_para_env_type USE cp_units, ONLY: cp_unit_from_cp2k USE dbcsr_api, ONLY: & - dbcsr_allocate_matrix_set, dbcsr_create, dbcsr_deallocate_matrix_set, dbcsr_finalize, & - dbcsr_get_info, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & - dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, & - dbcsr_p_type, dbcsr_release, dbcsr_reserve_blocks, dbcsr_set, dbcsr_type, & + dbcsr_create, dbcsr_finalize, dbcsr_get_info, dbcsr_iterator_blocks_left, & + dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, & + dbcsr_multiply, dbcsr_p_type, dbcsr_release, dbcsr_reserve_blocks, dbcsr_set, dbcsr_type, & dbcsr_type_no_symmetry USE input_constants, ONLY: cholesky_dbcsr,& cholesky_inverse,& diff --git a/src/qs_force.F b/src/qs_force.F index 2a8e605b5f..06b0d2cc3c 100644 --- a/src/qs_force.F +++ b/src/qs_force.F @@ -14,6 +14,8 @@ MODULE qs_force USE atomic_kind_types, ONLY: atomic_kind_type,& get_atomic_kind_set USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& + dbcsr_deallocate_matrix_set USE cp_dbcsr_output, ONLY: cp_dbcsr_write_sparse_matrix USE cp_fm_types, ONLY: cp_fm_type USE cp_log_handling, ONLY: cp_get_default_logger,& @@ -24,9 +26,7 @@ MODULE qs_force cp_print_key_unit_nr USE cp_para_types, ONLY: cp_para_env_type USE dbcsr_api, ONLY: dbcsr_add,& - dbcsr_allocate_matrix_set,& dbcsr_copy,& - dbcsr_deallocate_matrix_set,& dbcsr_p_type,& dbcsr_set USE dft_plus_u, ONLY: plus_u diff --git a/src/qs_gspace_mixing.F b/src/qs_gspace_mixing.F index e360d3b4fb..bd6d6e7d03 100644 --- a/src/qs_gspace_mixing.F +++ b/src/qs_gspace_mixing.F @@ -8,9 +8,9 @@ MODULE qs_gspace_mixing USE cp_control_types, ONLY: dft_control_type USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl + USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set USE cp_para_types, ONLY: cp_para_env_type USE dbcsr_api, ONLY: dbcsr_add,& - dbcsr_allocate_matrix_set,& dbcsr_copy,& dbcsr_create,& dbcsr_p_type,& diff --git a/src/qs_integrate_potential_product.F b/src/qs_integrate_potential_product.F index f717b6fc6e..4023fcb802 100644 --- a/src/qs_integrate_potential_product.F +++ b/src/qs_integrate_potential_product.F @@ -35,11 +35,12 @@ MODULE qs_integrate_potential_product USE cell_types, ONLY: cell_type,& pbc USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set USE cube_utils, ONLY: cube_info_type USE dbcsr_api, ONLY: & - dbcsr_add_block_node, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix_set, & - dbcsr_distribution_get, dbcsr_distribution_type, dbcsr_finalize, dbcsr_get_block_p, & - dbcsr_get_info, dbcsr_p_type, dbcsr_type, dbcsr_work_create + dbcsr_add_block_node, dbcsr_copy, dbcsr_create, dbcsr_distribution_get, & + dbcsr_distribution_type, dbcsr_finalize, dbcsr_get_block_p, dbcsr_get_info, dbcsr_p_type, & + dbcsr_type, dbcsr_work_create USE gaussian_gridlevels, ONLY: gridlevel_info_type USE input_constants, ONLY: do_admm_exch_scaling_merlot USE kinds, ONLY: default_string_length,& diff --git a/src/qs_kinetic.F b/src/qs_kinetic.F index 631b5e3da4..456d51b003 100644 --- a/src/qs_kinetic.F +++ b/src/qs_kinetic.F @@ -21,8 +21,8 @@ MODULE qs_kinetic USE basis_set_types, ONLY: gto_basis_set_p_type,& gto_basis_set_type USE cp_control_types, ONLY: dft_control_type - USE dbcsr_api, ONLY: dbcsr_allocate_matrix_set,& - dbcsr_filter,& + USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set + USE dbcsr_api, ONLY: dbcsr_filter,& dbcsr_finalize,& dbcsr_get_block_p,& dbcsr_p_type,& diff --git a/src/qs_kpp1_env_methods.F b/src/qs_kpp1_env_methods.F index f32500e552..6c233ea2c9 100644 --- a/src/qs_kpp1_env_methods.F +++ b/src/qs_kpp1_env_methods.F @@ -11,6 +11,8 @@ !> \author Fawzi Mohamed ! ************************************************************************************************** MODULE qs_kpp1_env_methods + USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& + dbcsr_deallocate_matrix_set USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_type,& cp_to_string @@ -18,9 +20,7 @@ MODULE qs_kpp1_env_methods cp_print_key_should_output,& cp_print_key_unit_nr USE dbcsr_api, ONLY: dbcsr_add,& - dbcsr_allocate_matrix_set,& dbcsr_copy,& - dbcsr_deallocate_matrix_set,& dbcsr_p_type,& dbcsr_scale,& dbcsr_set diff --git a/src/qs_ks_methods.F b/src/qs_ks_methods.F index 3928633402..589371a421 100644 --- a/src/qs_ks_methods.F +++ b/src/qs_ks_methods.F @@ -32,6 +32,7 @@ MODULE qs_ks_methods copy_fm_to_dbcsr,& cp_dbcsr_plus_fm_fm_t,& cp_dbcsr_sm_fm_multiply,& + dbcsr_allocate_matrix_set,& dbcsr_copy_columns_hack USE cp_ddapc, ONLY: qs_ks_ddapc USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale,& @@ -56,9 +57,8 @@ MODULE qs_ks_methods cp_print_key_should_output USE cp_para_types, ONLY: cp_para_env_type USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_allocate_matrix_set, dbcsr_copy, dbcsr_create, dbcsr_filter, & - dbcsr_get_info, dbcsr_multiply, dbcsr_p_type, dbcsr_release, dbcsr_set, dbcsr_type, & - dbcsr_type_symmetric + dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_filter, dbcsr_get_info, dbcsr_multiply, & + dbcsr_p_type, dbcsr_release, dbcsr_set, dbcsr_type, dbcsr_type_symmetric USE dft_plus_u, ONLY: plus_u USE efield_utils, ONLY: efield_potential USE hartree_local_methods, ONLY: Vh_1c_gg_integrals diff --git a/src/qs_ks_qmmm_types.F b/src/qs_ks_qmmm_types.F index 276843ce8f..681bb22187 100644 --- a/src/qs_ks_qmmm_types.F +++ b/src/qs_ks_qmmm_types.F @@ -9,10 +9,10 @@ !> \author Teodoro Laino ! ************************************************************************************************** MODULE qs_ks_qmmm_types + USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set USE cube_utils, ONLY: cube_info_type,& destroy_cube_info - USE dbcsr_api, ONLY: dbcsr_deallocate_matrix_set,& - dbcsr_p_type + USE dbcsr_api, ONLY: dbcsr_p_type USE kinds, ONLY: dp USE pw_env_types, ONLY: pw_env_get,& pw_env_release,& diff --git a/src/qs_ks_types.F b/src/qs_ks_types.F index f471fe7024..9839aa00fc 100644 --- a/src/qs_ks_types.F +++ b/src/qs_ks_types.F @@ -22,13 +22,13 @@ MODULE qs_ks_types USE cp_control_types, ONLY: dft_control_release,& dft_control_retain,& dft_control_type + USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set USE cp_para_env, ONLY: cp_para_env_release,& cp_para_env_retain USE cp_para_types, ONLY: cp_para_env_type USE cp_result_types, ONLY: cp_result_type USE cp_subsys_types, ONLY: cp_subsys_type - USE dbcsr_api, ONLY: dbcsr_deallocate_matrix_set,& - dbcsr_distribution_release,& + USE dbcsr_api, ONLY: dbcsr_distribution_release,& dbcsr_distribution_type,& dbcsr_p_type USE distribution_1d_types, ONLY: distribution_1d_type diff --git a/src/qs_ks_utils.F b/src/qs_ks_utils.F index 0a44623a33..ca6a7c3dba 100644 --- a/src/qs_ks_utils.F +++ b/src/qs_ks_utils.F @@ -24,7 +24,9 @@ MODULE qs_ks_utils USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& copy_fm_to_dbcsr,& cp_dbcsr_plus_fm_fm_t,& - cp_dbcsr_sm_fm_multiply + cp_dbcsr_sm_fm_multiply,& + dbcsr_allocate_matrix_set,& + dbcsr_deallocate_matrix_set USE cp_ddapc, ONLY: cp_ddapc_apply_CD USE cp_fm_struct, ONLY: cp_fm_struct_create,& cp_fm_struct_release,& @@ -45,9 +47,9 @@ MODULE qs_ks_utils cp_print_key_unit_nr USE cp_para_types, ONLY: cp_para_env_type USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_allocate_matrix_set, dbcsr_copy, dbcsr_deallocate_matrix, & - dbcsr_deallocate_matrix_set, dbcsr_get_info, dbcsr_init_p, dbcsr_multiply, dbcsr_p_type, & - dbcsr_release_p, dbcsr_scale, dbcsr_scale_by_vector, dbcsr_set, dbcsr_trace, dbcsr_type + dbcsr_add, dbcsr_copy, dbcsr_deallocate_matrix, dbcsr_get_info, dbcsr_init_p, & + dbcsr_multiply, dbcsr_p_type, dbcsr_release_p, dbcsr_scale, dbcsr_scale_by_vector, & + dbcsr_set, dbcsr_trace, dbcsr_type USE input_constants, ONLY: & cdft_alpha_constraint, cdft_beta_constraint, cdft_charge_constraint, & cdft_magnetization_constraint, do_ppl_grid, outer_scf_hirshfeld_constraint, sic_ad, & diff --git a/src/qs_linres_current.F b/src/qs_linres_current.F index 95c7335055..605a75e31d 100644 --- a/src/qs_linres_current.F +++ b/src/qs_linres_current.F @@ -23,7 +23,9 @@ MODULE qs_linres_current USE cp_control_types, ONLY: dft_control_type USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl USE cp_dbcsr_operations, ONLY: cp_dbcsr_plus_fm_fm_t,& - cp_dbcsr_sm_fm_multiply + cp_dbcsr_sm_fm_multiply,& + dbcsr_allocate_matrix_set,& + dbcsr_deallocate_matrix_set USE cp_fm_basic_linalg, ONLY: cp_fm_scale_and_add,& cp_fm_trace USE cp_fm_struct, ONLY: cp_fm_struct_create,& @@ -47,10 +49,9 @@ MODULE qs_linres_current USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube USE cube_utils, ONLY: cube_info_type USE dbcsr_api, ONLY: & - convert_offsets_to_sizes, dbcsr_add_block_node, dbcsr_allocate_matrix_set, dbcsr_copy, & - dbcsr_create, dbcsr_deallocate_matrix, dbcsr_deallocate_matrix_set, & - dbcsr_distribution_type, dbcsr_finalize, dbcsr_get_block_p, dbcsr_p_type, dbcsr_set, & - dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_no_symmetry + convert_offsets_to_sizes, dbcsr_add_block_node, dbcsr_copy, dbcsr_create, & + dbcsr_deallocate_matrix, dbcsr_distribution_type, dbcsr_finalize, dbcsr_get_block_p, & + dbcsr_p_type, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_no_symmetry USE gaussian_gridlevels, ONLY: gridlevel_info_type USE input_constants, ONLY: current_gauge_atom USE input_section_types, ONLY: section_get_ivals,& diff --git a/src/qs_linres_current_utils.F b/src/qs_linres_current_utils.F index 71bb0ebc68..2e539f2034 100644 --- a/src/qs_linres_current_utils.F +++ b/src/qs_linres_current_utils.F @@ -25,7 +25,9 @@ MODULE qs_linres_current_utils cp_2d_r_p_type USE cp_control_types, ONLY: dft_control_type USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl - USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply + USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply,& + dbcsr_allocate_matrix_set,& + dbcsr_deallocate_matrix_set USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale,& cp_fm_scale_and_add USE cp_fm_struct, ONLY: cp_fm_struct_create,& @@ -45,10 +47,13 @@ MODULE qs_linres_current_utils cp_print_key_should_output,& cp_print_key_unit_nr USE cp_para_types, ONLY: cp_para_env_type - USE dbcsr_api, ONLY: & - convert_offsets_to_sizes, dbcsr_allocate_matrix_set, dbcsr_copy, dbcsr_create, & - dbcsr_deallocate_matrix_set, dbcsr_distribution_type, dbcsr_p_type, dbcsr_set, & - dbcsr_type_antisymmetric + USE dbcsr_api, ONLY: convert_offsets_to_sizes,& + dbcsr_copy,& + dbcsr_create,& + dbcsr_distribution_type,& + dbcsr_p_type,& + dbcsr_set,& + dbcsr_type_antisymmetric USE input_constants, ONLY: current_gauge_atom,& current_gauge_r,& current_gauge_r_and_step_func,& diff --git a/src/qs_linres_issc_utils.F b/src/qs_linres_issc_utils.F index d0e2007c98..338feb060f 100644 --- a/src/qs_linres_issc_utils.F +++ b/src/qs_linres_issc_utils.F @@ -21,7 +21,9 @@ MODULE qs_linres_issc_utils pbc USE cp_control_types, ONLY: dft_control_type USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl - USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply + USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply,& + dbcsr_allocate_matrix_set,& + dbcsr_deallocate_matrix_set USE cp_fm_basic_linalg, ONLY: cp_fm_frobenius_norm,& cp_fm_trace USE cp_fm_struct, ONLY: cp_fm_struct_create,& @@ -42,10 +44,14 @@ MODULE qs_linres_issc_utils cp_print_key_should_output,& cp_print_key_unit_nr USE cp_para_types, ONLY: cp_para_env_type - USE dbcsr_api, ONLY: & - convert_offsets_to_sizes, dbcsr_allocate_matrix_set, dbcsr_copy, dbcsr_create, & - dbcsr_deallocate_matrix_set, dbcsr_distribution_type, dbcsr_p_type, dbcsr_set, & - dbcsr_type_antisymmetric, dbcsr_type_symmetric + USE dbcsr_api, ONLY: convert_offsets_to_sizes,& + dbcsr_copy,& + dbcsr_create,& + dbcsr_distribution_type,& + dbcsr_p_type,& + dbcsr_set,& + dbcsr_type_antisymmetric,& + dbcsr_type_symmetric USE input_section_types, ONLY: section_vals_get_subs_vals,& section_vals_type,& section_vals_val_get diff --git a/src/qs_linres_methods.F b/src/qs_linres_methods.F index 4ef8dc4a12..b9313c2f50 100644 --- a/src/qs_linres_methods.F +++ b/src/qs_linres_methods.F @@ -13,7 +13,8 @@ MODULE qs_linres_methods USE cp_control_types, ONLY: dft_control_type USE cp_dbcsr_operations, ONLY: cp_dbcsr_plus_fm_fm_t,& - cp_dbcsr_sm_fm_multiply + cp_dbcsr_sm_fm_multiply,& + dbcsr_allocate_matrix_set USE cp_external_control, ONLY: external_control USE cp_files, ONLY: close_file,& open_file @@ -41,8 +42,7 @@ MODULE qs_linres_methods cp_print_key_should_output,& cp_print_key_unit_nr USE cp_para_types, ONLY: cp_para_env_type - USE dbcsr_api, ONLY: dbcsr_allocate_matrix_set,& - dbcsr_checksum,& + USE dbcsr_api, ONLY: dbcsr_checksum,& dbcsr_copy,& dbcsr_p_type,& dbcsr_set,& diff --git a/src/qs_linres_op.F b/src/qs_linres_op.F index fe2ceded36..f0d8be04b1 100644 --- a/src/qs_linres_op.F +++ b/src/qs_linres_op.F @@ -26,7 +26,9 @@ MODULE qs_linres_op cp_cfm_set_all USE cp_control_types, ONLY: dft_control_type USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl - USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply + USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply,& + dbcsr_allocate_matrix_set,& + dbcsr_deallocate_matrix_set USE cp_fm_basic_linalg, ONLY: cp_fm_scale_and_add USE cp_fm_struct, ONLY: cp_fm_struct_create,& cp_fm_struct_release,& @@ -42,10 +44,9 @@ MODULE qs_linres_op cp_print_key_unit_nr USE cp_para_types, ONLY: cp_para_env_type USE dbcsr_api, ONLY: & - convert_offsets_to_sizes, dbcsr_allocate_matrix_set, dbcsr_checksum, dbcsr_copy, & - dbcsr_create, dbcsr_deallocate_matrix, dbcsr_deallocate_matrix_set, & - dbcsr_distribution_type, dbcsr_p_type, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, & - dbcsr_type_no_symmetry + convert_offsets_to_sizes, dbcsr_checksum, dbcsr_copy, dbcsr_create, & + dbcsr_deallocate_matrix, dbcsr_distribution_type, dbcsr_p_type, dbcsr_set, dbcsr_type, & + dbcsr_type_antisymmetric, dbcsr_type_no_symmetry USE input_section_types, ONLY: section_vals_get_subs_vals,& section_vals_type USE kinds, ONLY: dp diff --git a/src/qs_moments.F b/src/qs_moments.F index 8060a44a6b..6cffd4c55c 100644 --- a/src/qs_moments.F +++ b/src/qs_moments.F @@ -28,7 +28,9 @@ MODULE qs_moments cp_cfm_release USE cp_control_types, ONLY: dft_control_type USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl - USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply + USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply,& + dbcsr_allocate_matrix_set,& + dbcsr_deallocate_matrix_set USE cp_fm_struct, ONLY: cp_fm_struct_create,& cp_fm_struct_double,& cp_fm_struct_release,& @@ -45,9 +47,8 @@ MODULE qs_moments put_results USE cp_result_types, ONLY: cp_result_type USE dbcsr_api, ONLY: & - dbcsr_allocate_matrix_set, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, & - dbcsr_deallocate_matrix_set, dbcsr_distribution_type, dbcsr_get_block_p, dbcsr_p_type, & - dbcsr_set, dbcsr_trace, dbcsr_type, dbcsr_type_symmetric + dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_distribution_type, & + dbcsr_get_block_p, dbcsr_p_type, dbcsr_set, dbcsr_trace, dbcsr_type, dbcsr_type_symmetric USE distribution_1d_types, ONLY: distribution_1d_type USE kinds, ONLY: default_string_length,& dp diff --git a/src/qs_ot_types.F b/src/qs_ot_types.F index 60570372de..e258e8c8dd 100644 --- a/src/qs_ot_types.F +++ b/src/qs_ot_types.F @@ -18,16 +18,22 @@ MODULE qs_ot_types cp_blacs_env_retain,& cp_blacs_env_type USE cp_dbcsr_operations, ONLY: cp_dbcsr_m_by_n_from_row_template,& - cp_dbcsr_m_by_n_from_template + cp_dbcsr_m_by_n_from_template,& + dbcsr_allocate_matrix_set,& + dbcsr_deallocate_matrix_set USE cp_fm_struct, ONLY: cp_fm_struct_get,& cp_fm_struct_type USE cp_para_env, ONLY: cp_para_env_release,& cp_para_env_retain USE cp_para_types, ONLY: cp_para_env_type - USE dbcsr_api, ONLY: & - dbcsr_allocate_matrix_set, dbcsr_deallocate_matrix_set, dbcsr_init_p, dbcsr_p_type, & - dbcsr_release_p, dbcsr_set, dbcsr_type, dbcsr_type_complex_default, & - dbcsr_type_no_symmetry, dbcsr_type_real_8 + USE dbcsr_api, ONLY: dbcsr_init_p,& + dbcsr_p_type,& + dbcsr_release_p,& + dbcsr_set,& + dbcsr_type,& + dbcsr_type_complex_default,& + dbcsr_type_no_symmetry,& + dbcsr_type_real_8 USE input_constants, ONLY: & cholesky_reduce, ls_2pnt, ls_3pnt, ls_gold, ls_none, ot_algo_irac, ot_algo_taylor_or_diag, & ot_chol_irac, ot_lwdn_irac, ot_mini_broyden, ot_mini_cg, ot_mini_diis, ot_mini_sd, & diff --git a/src/qs_overlap.F b/src/qs_overlap.F index d003c6b180..6bf1f69945 100644 --- a/src/qs_overlap.F +++ b/src/qs_overlap.F @@ -27,10 +27,11 @@ MODULE qs_overlap USE block_p_types, ONLY: block_p_type USE cp_control_types, ONLY: dft_control_type USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl + USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set USE dbcsr_api, ONLY: & - dbcsr_allocate_matrix_set, dbcsr_create, dbcsr_distribution_type, dbcsr_filter, & - dbcsr_finalize, dbcsr_get_block_p, dbcsr_p_type, dbcsr_type, dbcsr_type_antisymmetric, & - dbcsr_type_no_symmetry, dbcsr_type_symmetric + dbcsr_create, dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, dbcsr_get_block_p, & + dbcsr_p_type, dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, & + dbcsr_type_symmetric USE kinds, ONLY: default_string_length,& dp USE kpoint_types, ONLY: get_kpoint_info,& diff --git a/src/qs_p_env_methods.F b/src/qs_p_env_methods.F index 3ce6d0e584..8ddc56a9de 100644 --- a/src/qs_p_env_methods.F +++ b/src/qs_p_env_methods.F @@ -15,7 +15,8 @@ MODULE qs_p_env_methods USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type USE cp_dbcsr_operations, ONLY: cp_dbcsr_plus_fm_fm_t,& - cp_dbcsr_sm_fm_multiply + cp_dbcsr_sm_fm_multiply,& + dbcsr_allocate_matrix_set USE cp_fm_basic_linalg, ONLY: cp_fm_scale_and_add,& cp_fm_symm,& cp_fm_triangular_multiply @@ -47,8 +48,7 @@ MODULE qs_p_env_methods USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr USE cp_para_types, ONLY: cp_para_env_type - USE dbcsr_api, ONLY: dbcsr_allocate_matrix_set,& - dbcsr_copy,& + USE dbcsr_api, ONLY: dbcsr_copy,& dbcsr_p_type,& dbcsr_scale,& dbcsr_set,& diff --git a/src/qs_p_env_types.F b/src/qs_p_env_types.F index 58abccff54..02f40106a6 100644 --- a/src/qs_p_env_types.F +++ b/src/qs_p_env_types.F @@ -10,10 +10,10 @@ !> \author Fawzi Mohamed ! ************************************************************************************************** MODULE qs_p_env_types + USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set USE cp_fm_types, ONLY: cp_fm_p_type USE cp_fm_vect, ONLY: cp_fm_vect_dealloc - USE dbcsr_api, ONLY: dbcsr_deallocate_matrix_set,& - dbcsr_p_type + USE dbcsr_api, ONLY: dbcsr_p_type USE hartree_local_types, ONLY: hartree_local_release,& hartree_local_type USE kinds, ONLY: dp diff --git a/src/qs_period_efield_types.F b/src/qs_period_efield_types.F index f7a09c2a4c..bedcbd6af3 100644 --- a/src/qs_period_efield_types.F +++ b/src/qs_period_efield_types.F @@ -13,8 +13,8 @@ MODULE qs_period_efield_types - USE dbcsr_api, ONLY: dbcsr_deallocate_matrix_set,& - dbcsr_p_type + USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set + USE dbcsr_api, ONLY: dbcsr_p_type USE kinds, ONLY: dp #include "./base/base_uses.f90" diff --git a/src/qs_rho_methods.F b/src/qs_rho_methods.F index 50bfb10a53..0965e6943a 100644 --- a/src/qs_rho_methods.F +++ b/src/qs_rho_methods.F @@ -14,12 +14,12 @@ MODULE qs_rho_methods USE atomic_kind_types, ONLY: atomic_kind_type USE cp_control_types, ONLY: dft_control_type USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl + USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& + dbcsr_deallocate_matrix_set USE cp_log_handling, ONLY: cp_to_string USE cp_para_types, ONLY: cp_para_env_type - USE dbcsr_api, ONLY: dbcsr_allocate_matrix_set,& - dbcsr_copy,& + USE dbcsr_api, ONLY: dbcsr_copy,& dbcsr_create,& - dbcsr_deallocate_matrix_set,& dbcsr_p_type,& dbcsr_set,& dbcsr_type,& diff --git a/src/qs_rho_types.F b/src/qs_rho_types.F index e71ea735c9..acfc1b3345 100644 --- a/src/qs_rho_types.F +++ b/src/qs_rho_types.F @@ -14,8 +14,8 @@ !> \author Fawzi Mohamed ! ************************************************************************************************** MODULE qs_rho_types - USE dbcsr_api, ONLY: dbcsr_deallocate_matrix_set,& - dbcsr_p_type + USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set + USE dbcsr_api, ONLY: dbcsr_p_type USE kinds, ONLY: dp USE kpoint_transitional, ONLY: get_1d_pointer,& get_2d_pointer,& diff --git a/src/qs_scf.F b/src/qs_scf.F index 7d7ad66a59..eaedfaf1fe 100644 --- a/src/qs_scf.F +++ b/src/qs_scf.F @@ -45,7 +45,8 @@ MODULE qs_scf USE atomic_kind_types, ONLY: atomic_kind_type USE cp_control_types, ONLY: dft_control_type - USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm + USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& + dbcsr_deallocate_matrix_set USE cp_files, ONLY: close_file USE cp_fm_types, ONLY: cp_fm_create,& cp_fm_release,& @@ -69,7 +70,6 @@ MODULE qs_scf USE cp_result_types, ONLY: cp_result_type USE dbcsr_api, ONLY: dbcsr_copy,& dbcsr_deallocate_matrix,& - dbcsr_deallocate_matrix_set,& dbcsr_get_info,& dbcsr_init_p,& dbcsr_p_type,& diff --git a/src/qs_scf_diagonalization.F b/src/qs_scf_diagonalization.F index 87966c6939..9418e946a0 100644 --- a/src/qs_scf_diagonalization.F +++ b/src/qs_scf_diagonalization.F @@ -23,7 +23,8 @@ MODULE qs_scf_diagonalization USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& copy_fm_to_dbcsr,& - cp_dbcsr_sm_fm_multiply + cp_dbcsr_sm_fm_multiply,& + dbcsr_allocate_matrix_set USE cp_fm_basic_linalg, ONLY: cp_fm_symm,& cp_fm_upper_to_full USE cp_fm_cholesky, ONLY: cp_fm_cholesky_reduce,& @@ -48,9 +49,9 @@ MODULE qs_scf_diagonalization cp_print_key_unit_nr USE cp_para_types, ONLY: cp_para_env_type USE dbcsr_api, ONLY: & - dbcsr_allocate_matrix_set, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, & - dbcsr_desymmetrize, dbcsr_p_type, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, & - dbcsr_type_no_symmetry, dbcsr_type_symmetric + dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_desymmetrize, dbcsr_p_type, & + dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, & + dbcsr_type_symmetric USE input_constants, ONLY: & cholesky_dbcsr, cholesky_inverse, cholesky_off, cholesky_reduce, cholesky_restore, & core_guess, general_roks, high_spin_roks, restart_guess diff --git a/src/qs_scf_post_gpw.F b/src/qs_scf_post_gpw.F index 7b910bc783..ea37eac205 100644 --- a/src/qs_scf_post_gpw.F +++ b/src/qs_scf_post_gpw.F @@ -26,7 +26,8 @@ MODULE qs_scf_post_gpw USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& - copy_fm_to_dbcsr + copy_fm_to_dbcsr,& + dbcsr_deallocate_matrix_set USE cp_dbcsr_output, ONLY: cp_dbcsr_write_sparse_matrix USE cp_ddapc_util, ONLY: get_ddapc USE cp_fm_basic_linalg, ONLY: cp_fm_trace @@ -61,8 +62,8 @@ MODULE qs_scf_post_gpw USE dbcsr_api, ONLY: & convert_dbcsr_to_csr, csr_create_from_dbcsr, csr_dbcsr_blkrow_dist, csr_destroy, csr_type, & csr_write, dbcsr_add, dbcsr_copy, dbcsr_copy_into_existing, dbcsr_create, & - dbcsr_deallocate_matrix_set, dbcsr_desymmetrize, dbcsr_frobenius_norm, dbcsr_get_info, & - dbcsr_has_symmetry, dbcsr_multiply, dbcsr_p_type, dbcsr_release, dbcsr_type + dbcsr_desymmetrize, dbcsr_frobenius_norm, dbcsr_get_info, dbcsr_has_symmetry, & + dbcsr_multiply, dbcsr_p_type, dbcsr_release, dbcsr_type USE dct, ONLY: pw_shrink USE et_coupling_types, ONLY: set_et_coupling_type USE hirshfeld_methods, ONLY: comp_hirshfeld_charges,& diff --git a/src/qs_scf_types.F b/src/qs_scf_types.F index 92631956ec..d7a3584600 100644 --- a/src/qs_scf_types.F +++ b/src/qs_scf_types.F @@ -10,12 +10,12 @@ !> \author fawzi ! ************************************************************************************************** MODULE qs_scf_types + USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set USE cp_fm_types, ONLY: cp_fm_p_type,& cp_fm_release,& cp_fm_type USE cp_fm_vect, ONLY: cp_fm_vect_dealloc USE dbcsr_api, ONLY: dbcsr_deallocate_matrix,& - dbcsr_deallocate_matrix_set,& dbcsr_p_type,& dbcsr_type USE input_section_types, ONLY: section_vals_get_subs_vals,& diff --git a/src/qs_tddfpt2_methods.F b/src/qs_tddfpt2_methods.F index 1252a72619..f4de560cd3 100644 --- a/src/qs_tddfpt2_methods.F +++ b/src/qs_tddfpt2_methods.F @@ -21,7 +21,9 @@ MODULE qs_tddfpt2_methods tddfpt2_control_type USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& copy_fm_to_dbcsr,& - cp_dbcsr_sm_fm_multiply + cp_dbcsr_sm_fm_multiply,& + dbcsr_allocate_matrix_set,& + dbcsr_deallocate_matrix_set USE cp_files, ONLY: close_file,& open_file USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale,& @@ -61,9 +63,8 @@ MODULE qs_tddfpt2_methods cp_rm_iter_level USE cp_para_types, ONLY: cp_para_env_type USE dbcsr_api, ONLY: & - dbcsr_allocate_matrix_set, dbcsr_copy, dbcsr_deallocate_matrix, & - dbcsr_deallocate_matrix_set, dbcsr_distribution_type, dbcsr_get_info, dbcsr_init_p, & - dbcsr_p_type, dbcsr_scale, dbcsr_set, dbcsr_type + dbcsr_copy, dbcsr_deallocate_matrix, dbcsr_distribution_type, dbcsr_get_info, & + dbcsr_init_p, dbcsr_p_type, dbcsr_scale, dbcsr_set, dbcsr_type USE hfx_admm_utils, ONLY: tddft_hfx_matrix USE input_constants, ONLY: cholesky_dbcsr,& cholesky_inverse,& diff --git a/src/qs_wannier90.F b/src/qs_wannier90.F index 54ffcd810d..e5fbce7380 100644 --- a/src/qs_wannier90.F +++ b/src/qs_wannier90.F @@ -17,7 +17,8 @@ MODULE qs_wannier90 cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl - USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply + USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply,& + dbcsr_deallocate_matrix_set USE cp_files, ONLY: close_file,& open_file USE cp_fm_pool_types, ONLY: cp_fm_pool_p_type @@ -37,7 +38,6 @@ MODULE qs_wannier90 USE cp_para_types, ONLY: cp_para_env_type USE dbcsr_api, ONLY: dbcsr_create,& dbcsr_deallocate_matrix,& - dbcsr_deallocate_matrix_set,& dbcsr_p_type,& dbcsr_set,& dbcsr_type,& diff --git a/src/qs_wf_history_methods.F b/src/qs_wf_history_methods.F index fe3a5d57bd..8e879f56b7 100644 --- a/src/qs_wf_history_methods.F +++ b/src/qs_wf_history_methods.F @@ -21,7 +21,9 @@ MODULE qs_wf_history_methods VandeVondele2005a,& cite_reference USE cp_control_types, ONLY: dft_control_type - USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply + USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply,& + dbcsr_allocate_matrix_set,& + dbcsr_deallocate_matrix_set USE cp_fm_basic_linalg, ONLY: cp_fm_scale,& cp_fm_scale_and_add USE cp_fm_pool_types, ONLY: cp_fm_pool_p_type,& @@ -44,10 +46,8 @@ MODULE qs_wf_history_methods cp_print_key_unit_nr,& low_print_level USE dbcsr_api, ONLY: dbcsr_add,& - dbcsr_allocate_matrix_set,& dbcsr_copy,& dbcsr_deallocate_matrix,& - dbcsr_deallocate_matrix_set,& dbcsr_p_type USE input_constants, ONLY: & wfi_aspc_nr, wfi_frozen_method_nr, wfi_linear_p_method_nr, wfi_linear_ps_method_nr, & diff --git a/src/qs_wf_history_types.F b/src/qs_wf_history_types.F index 2cd056e5a8..5fe3329ff8 100644 --- a/src/qs_wf_history_types.F +++ b/src/qs_wf_history_types.F @@ -12,10 +12,10 @@ !> \author fawzi ! ************************************************************************************************** MODULE qs_wf_history_types + USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set USE cp_fm_types, ONLY: cp_fm_p_type,& cp_fm_release USE dbcsr_api, ONLY: dbcsr_deallocate_matrix,& - dbcsr_deallocate_matrix_set,& dbcsr_p_type,& dbcsr_type USE kinds, ONLY: dp diff --git a/src/ri_environment_methods.F b/src/ri_environment_methods.F index 9ee4367f19..d0e2fe0992 100644 --- a/src/ri_environment_methods.F +++ b/src/ri_environment_methods.F @@ -21,13 +21,14 @@ MODULE ri_environment_methods USE cp_control_types, ONLY: dft_control_type USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl USE cp_dbcsr_diag, ONLY: cp_dbcsr_syevd + USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set USE cp_para_types, ONLY: cp_para_env_type USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_allocate_matrix_set, dbcsr_create, dbcsr_get_info, & - 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_by_vector, dbcsr_set, dbcsr_trace, dbcsr_type, dbcsr_type_antisymmetric, & - dbcsr_type_no_symmetry, dbcsr_type_symmetric + dbcsr_add, dbcsr_create, dbcsr_get_info, 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_by_vector, dbcsr_set, & + dbcsr_trace, dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, & + dbcsr_type_symmetric USE iterate_matrix, ONLY: invert_Hotelling USE kinds, ONLY: dp USE lri_environment_types, ONLY: allocate_lri_coefs,& diff --git a/src/rpa_communication.F b/src/rpa_communication.F index 6f2676e3ab..5a4e08b4cf 100644 --- a/src/rpa_communication.F +++ b/src/rpa_communication.F @@ -14,7 +14,8 @@ MODULE rpa_communication cp_blacs_env_release,& cp_blacs_env_type USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr,& - cp_dbcsr_m_by_n_from_template + cp_dbcsr_m_by_n_from_template,& + dbcsr_allocate_matrix_set USE cp_fm_struct, ONLY: cp_fm_struct_create,& cp_fm_struct_release,& cp_fm_struct_type @@ -27,8 +28,7 @@ MODULE rpa_communication cp_fm_set_all,& cp_fm_type USE cp_para_types, ONLY: cp_para_env_type - USE dbcsr_api, ONLY: dbcsr_allocate_matrix_set,& - dbcsr_p_type,& + USE dbcsr_api, ONLY: dbcsr_p_type,& dbcsr_type,& dbcsr_type_no_symmetry USE kinds, ONLY: dp diff --git a/src/rpa_im_time.F b/src/rpa_im_time.F index ffd63ef544..67accc6c24 100644 --- a/src/rpa_im_time.F +++ b/src/rpa_im_time.F @@ -13,7 +13,9 @@ MODULE rpa_im_time get_cell,& pbc USE cp_control_types, ONLY: dft_control_type - USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr + USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr,& + dbcsr_allocate_matrix_set,& + dbcsr_deallocate_matrix_set USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale,& cp_fm_scale USE cp_fm_struct, ONLY: cp_fm_struct_type @@ -26,10 +28,9 @@ MODULE rpa_im_time USE cp_gemm_interface, ONLY: cp_gemm USE cp_para_types, ONLY: cp_para_env_type USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_allocate_matrix_set, dbcsr_copy, dbcsr_create, & - dbcsr_deallocate_matrix_set, dbcsr_filter, dbcsr_finalize, dbcsr_get_diag, dbcsr_get_info, & - dbcsr_get_num_blocks, dbcsr_get_occupation, dbcsr_get_stored_coordinates, dbcsr_init_p, & - dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, & + dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_filter, dbcsr_finalize, dbcsr_get_diag, & + dbcsr_get_info, dbcsr_get_num_blocks, dbcsr_get_occupation, dbcsr_get_stored_coordinates, & + dbcsr_init_p, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, & dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, dbcsr_p_type, dbcsr_release_p, & dbcsr_reserve_all_blocks, dbcsr_reserve_blocks, dbcsr_scale, dbcsr_set, dbcsr_transposed, & dbcsr_type, dbcsr_type_no_symmetry diff --git a/src/rpa_ri_gpw.F b/src/rpa_ri_gpw.F index 89dccb6f5c..0d58f480b3 100644 --- a/src/rpa_ri_gpw.F +++ b/src/rpa_ri_gpw.F @@ -35,7 +35,9 @@ MODULE rpa_ri_gpw USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& copy_fm_to_dbcsr,& cp_dbcsr_m_by_n_from_row_template,& - cp_dbcsr_m_by_n_from_template + cp_dbcsr_m_by_n_from_template,& + dbcsr_allocate_matrix_set,& + dbcsr_deallocate_matrix_set USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale,& cp_fm_invert,& cp_fm_scale,& @@ -59,10 +61,9 @@ MODULE rpa_ri_gpw cp_para_env_release USE cp_para_types, ONLY: cp_para_env_type USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_add_on_diag, dbcsr_allocate_matrix_set, dbcsr_copy, dbcsr_create, & - dbcsr_deallocate_matrix_set, dbcsr_desymmetrize, dbcsr_filter, dbcsr_get_diag, & - dbcsr_get_info, dbcsr_get_occupation, dbcsr_get_stored_coordinates, dbcsr_init_p, & - dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, & + dbcsr_add, dbcsr_add_on_diag, dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, dbcsr_filter, & + dbcsr_get_diag, dbcsr_get_info, dbcsr_get_occupation, dbcsr_get_stored_coordinates, & + dbcsr_init_p, 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_release_p, dbcsr_reserve_all_blocks, dbcsr_scale, dbcsr_set, dbcsr_trace, & dbcsr_transposed, dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_real_default diff --git a/src/rt_propagation_types.F b/src/rt_propagation_types.F index eaf6602e8b..918a40243c 100644 --- a/src/rt_propagation_types.F +++ b/src/rt_propagation_types.F @@ -22,6 +22,8 @@ MODULE rt_propagation_types cite_reference USE cp_control_types, ONLY: dft_control_type,& rtp_control_type + USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& + dbcsr_deallocate_matrix_set USE cp_fm_pool_types, ONLY: cp_fm_pool_p_type,& fm_pool_get_el_struct USE cp_fm_struct, ONLY: cp_fm_struct_create,& @@ -33,10 +35,8 @@ MODULE rt_propagation_types cp_fm_release USE cp_fm_vect, ONLY: cp_fm_vect_dealloc USE cp_log_handling, ONLY: cp_to_string - USE dbcsr_api, ONLY: dbcsr_allocate_matrix_set,& - dbcsr_create,& + USE dbcsr_api, ONLY: dbcsr_create,& dbcsr_deallocate_matrix,& - dbcsr_deallocate_matrix_set,& dbcsr_init_p,& dbcsr_p_type,& dbcsr_type diff --git a/src/se_core_matrix.F b/src/se_core_matrix.F index 56221be50b..fa0693b690 100644 --- a/src/se_core_matrix.F +++ b/src/se_core_matrix.F @@ -13,6 +13,7 @@ MODULE se_core_matrix get_atomic_kind,& get_atomic_kind_set USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set USE cp_dbcsr_output, ONLY: cp_dbcsr_write_sparse_matrix USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_type @@ -22,9 +23,9 @@ MODULE se_core_matrix cp_print_key_unit_nr USE cp_para_types, ONLY: cp_para_env_type USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_allocate_matrix_set, dbcsr_copy, dbcsr_deallocate_matrix, & - dbcsr_distribute, dbcsr_get_block_diag, dbcsr_get_block_p, dbcsr_p_type, & - dbcsr_replicate_all, dbcsr_set, dbcsr_sum_replicated, dbcsr_type + dbcsr_add, dbcsr_copy, dbcsr_deallocate_matrix, dbcsr_distribute, dbcsr_get_block_diag, & + dbcsr_get_block_p, dbcsr_p_type, dbcsr_replicate_all, dbcsr_set, dbcsr_sum_replicated, & + dbcsr_type USE input_constants, ONLY: & do_method_am1, do_method_mndo, do_method_mndod, do_method_pdg, do_method_pm3, & do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rm1 diff --git a/src/se_fock_matrix_coulomb.F b/src/se_fock_matrix_coulomb.F index b9b950ad46..c0e7353767 100644 --- a/src/se_fock_matrix_coulomb.F +++ b/src/se_fock_matrix_coulomb.F @@ -21,15 +21,21 @@ MODULE se_fock_matrix_coulomb USE cell_types, ONLY: cell_type USE cp_control_types, ONLY: dft_control_type,& semi_empirical_control_type + USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& + dbcsr_deallocate_matrix_set USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_type USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr USE cp_para_types, ONLY: cp_para_env_type - USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_allocate_matrix_set, dbcsr_deallocate_matrix_set, dbcsr_distribute, & - dbcsr_get_block_diag, dbcsr_get_block_p, dbcsr_p_type, dbcsr_replicate_all, dbcsr_set, & - dbcsr_sum_replicated + USE dbcsr_api, ONLY: dbcsr_add,& + dbcsr_distribute,& + dbcsr_get_block_diag,& + dbcsr_get_block_p,& + dbcsr_p_type,& + dbcsr_replicate_all,& + dbcsr_set,& + dbcsr_sum_replicated USE distribution_1d_types, ONLY: distribution_1d_type USE ewald_environment_types, ONLY: ewald_env_get,& ewald_environment_type diff --git a/src/xas_env_types.F b/src/xas_env_types.F index be4aa50555..485a1a74bc 100644 --- a/src/xas_env_types.F +++ b/src/xas_env_types.F @@ -15,13 +15,13 @@ MODULE xas_env_types USE basis_set_types, ONLY: deallocate_gto_basis_set,& gto_basis_set_p_type USE cp_array_utils, ONLY: cp_2d_r_p_type + USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set USE cp_fm_pool_types, ONLY: cp_fm_pool_p_type,& fm_pool_give_back_fm USE cp_fm_types, ONLY: cp_fm_p_type,& cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_deallocate_matrix_set,& - dbcsr_p_type + USE dbcsr_api, ONLY: dbcsr_p_type USE kinds, ONLY: dp USE qs_loc_types, ONLY: qs_loc_env_new_type,& qs_loc_env_release,& diff --git a/src/xas_methods.F b/src/xas_methods.F index c8c4cb414b..b0d9d0a171 100644 --- a/src/xas_methods.F +++ b/src/xas_methods.F @@ -27,7 +27,8 @@ MODULE xas_methods USE cp_control_types, ONLY: dft_control_type USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr,& - cp_dbcsr_sm_fm_multiply + cp_dbcsr_sm_fm_multiply,& + dbcsr_allocate_matrix_set USE cp_external_control, ONLY: external_control USE cp_fm_pool_types, ONLY: fm_pool_create_fm USE cp_fm_struct, ONLY: cp_fm_struct_create,& @@ -46,9 +47,14 @@ MODULE xas_methods cp_print_key_should_output,& cp_print_key_unit_nr USE cp_para_types, ONLY: cp_para_env_type - USE dbcsr_api, ONLY: & - convert_offsets_to_sizes, dbcsr_allocate_matrix_set, dbcsr_copy, dbcsr_create, & - dbcsr_distribution_type, dbcsr_p_type, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric + USE dbcsr_api, ONLY: convert_offsets_to_sizes,& + dbcsr_copy,& + dbcsr_create,& + dbcsr_distribution_type,& + dbcsr_p_type,& + dbcsr_set,& + dbcsr_type,& + dbcsr_type_antisymmetric USE input_constants, ONLY: & do_loc_none, state_loc_list, state_loc_range, xas_1s_type, xas_2p_type, xas_2s_type, & xas_3d_type, xas_3p_type, xas_3s_type, xas_4d_type, xas_4f_type, xas_4p_type, xas_4s_type, & diff --git a/src/xc_pot_saop.F b/src/xc_pot_saop.F index d1496295aa..72918bd8d8 100644 --- a/src/xc_pot_saop.F +++ b/src/xc_pot_saop.F @@ -10,7 +10,9 @@ MODULE xc_pot_saop USE atomic_kind_types, ONLY: atomic_kind_type,& get_atomic_kind USE cp_array_utils, ONLY: cp_1d_r_p_type - USE cp_dbcsr_operations, ONLY: cp_dbcsr_plus_fm_fm_t + USE cp_dbcsr_operations, ONLY: cp_dbcsr_plus_fm_fm_t,& + dbcsr_allocate_matrix_set,& + dbcsr_deallocate_matrix_set USE cp_fm_types, ONLY: cp_fm_create,& cp_fm_get_info,& cp_fm_get_submatrix,& @@ -20,10 +22,8 @@ MODULE xc_pot_saop cp_fm_set_submatrix,& cp_fm_type USE cp_para_types, ONLY: cp_para_env_type - USE dbcsr_api, ONLY: dbcsr_allocate_matrix_set,& - dbcsr_copy,& + USE dbcsr_api, ONLY: dbcsr_copy,& dbcsr_deallocate_matrix,& - dbcsr_deallocate_matrix_set,& dbcsr_p_type,& dbcsr_set USE input_constants, ONLY: do_method_gapw,&