diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index b212a0c2e8..3691791c9f 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -949,6 +949,8 @@ list( dbt/tas/dbt_tas_types.F dbt/tas/dbt_tas_util.F) +list(APPEND CP2K_SRCS_F dbx/cp_dbcsr_api.F) + list( APPEND CP2K_SRCS_F diff --git a/src/PACKAGE b/src/PACKAGE index 0d83f299d4..d028d4446d 100644 --- a/src/PACKAGE +++ b/src/PACKAGE @@ -22,6 +22,7 @@ "grid", "dbm", "dbt", + "dbx", ], "implicit": "INIT_METADYN|META_FORCE_CALCULATION|plumed_f_installed|plumed_f_gcreate|plumed_f_gcmd", } diff --git a/src/admm_dm_methods.F b/src/admm_dm_methods.F index 4d7fe80855..3d95fb61b3 100644 --- a/src/admm_dm_methods.F +++ b/src/admm_dm_methods.F @@ -16,13 +16,13 @@ MODULE admm_dm_methods mcweeny_history_type USE admm_types, ONLY: get_admm_env 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: & + USE cp_dbcsr_api, ONLY: & 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 cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set + USE cp_log_handling, ONLY: cp_logger_get_default_unit_nr USE input_constants, ONLY: do_admm_basis_projection,& do_admm_blocked_projection USE iterate_matrix, ONLY: invert_Hotelling diff --git a/src/admm_dm_types.F b/src/admm_dm_types.F index 3d945711ce..fa35aadfa6 100644 --- a/src/admm_dm_types.F +++ b/src/admm_dm_types.F @@ -13,7 +13,7 @@ ! ************************************************************************************************** MODULE admm_dm_types USE cp_control_types, ONLY: admm_control_type - USE dbcsr_api, ONLY: dbcsr_release,& + USE cp_dbcsr_api, ONLY: dbcsr_release,& dbcsr_type USE input_constants, ONLY: do_admm_basis_projection,& do_admm_purify_mcweeny diff --git a/src/admm_methods.F b/src/admm_methods.F index 810593186a..836b2b6a7e 100644 --- a/src/admm_methods.F +++ b/src/admm_methods.F @@ -32,6 +32,12 @@ MODULE admm_methods cp_cfm_type,& cp_fm_to_cfm USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_desymmetrize, & + dbcsr_dot, dbcsr_get_block_p, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & + dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, & + dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, & + dbcsr_type_no_symmetry, dbcsr_type_symmetric 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,& @@ -63,12 +69,6 @@ MODULE admm_methods cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_desymmetrize, & - dbcsr_dot, dbcsr_get_block_p, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & - dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, & - dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, & - dbcsr_type_no_symmetry, dbcsr_type_symmetric USE input_constants, ONLY: do_admm_purify_cauchy,& do_admm_purify_cauchy_subspace,& do_admm_purify_mo_diag,& diff --git a/src/admm_types.F b/src/admm_types.F index 161a8543ea..4117c42621 100644 --- a/src/admm_types.F +++ b/src/admm_types.F @@ -19,6 +19,7 @@ MODULE admm_types cite_reference USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: admm_control_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set USE cp_fm_struct, ONLY: cp_fm_struct_create,& cp_fm_struct_release,& @@ -26,7 +27,6 @@ MODULE admm_types USE cp_fm_types, ONLY: cp_fm_create,& cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type USE input_constants, ONLY: do_admm_aux_exch_func_none,& do_admm_blocked_projection,& do_admm_blocking_purify_full,& diff --git a/src/admm_utils.F b/src/admm_utils.F index e71a86d5dd..4d8563b870 100644 --- a/src/admm_utils.F +++ b/src/admm_utils.F @@ -14,14 +14,14 @@ ! ************************************************************************************************** MODULE admm_utils USE admm_types, ONLY: admm_type - USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_copy,& dbcsr_create,& dbcsr_deallocate_matrix,& dbcsr_set,& dbcsr_type,& dbcsr_type_symmetric + USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr USE input_constants, ONLY: do_admm_purify_cauchy,& do_admm_purify_cauchy_subspace,& do_admm_purify_mo_diag,& diff --git a/src/almo_scf.F b/src/almo_scf.F index 752486376f..2229f85690 100644 --- a/src/almo_scf.F +++ b/src/almo_scf.F @@ -47,13 +47,7 @@ MODULE almo_scf cite_reference USE cp_blacs_env, ONLY: cp_blacs_env_release USE cp_control_types, ONLY: dft_control_type - USE cp_dbcsr_diag, ONLY: cp_dbcsr_syevd - USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm - USE cp_fm_types, ONLY: cp_fm_type - USE cp_log_handling, ONLY: cp_get_default_logger,& - cp_logger_get_default_unit_nr,& - cp_logger_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_add_on_diag, dbcsr_binary_read, dbcsr_checksum, dbcsr_copy, dbcsr_create, & dbcsr_distribution_get, dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, & dbcsr_get_info, dbcsr_get_stored_coordinates, dbcsr_init_random, & @@ -61,6 +55,12 @@ MODULE almo_scf dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, dbcsr_nblkcols_total, & dbcsr_nblkrows_total, dbcsr_p_type, dbcsr_release, dbcsr_reserve_block2d, dbcsr_scale, & dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_symmetric, dbcsr_work_create + USE cp_dbcsr_diag, ONLY: cp_dbcsr_syevd + USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm + USE cp_fm_types, ONLY: cp_fm_type + USE cp_log_handling, ONLY: cp_get_default_logger,& + cp_logger_get_default_unit_nr,& + cp_logger_type USE domain_submatrix_methods, ONLY: init_submatrices,& release_submatrices USE input_constants, ONLY: & diff --git a/src/almo_scf_diis_types.F b/src/almo_scf_diis_types.F index fd53a398be..15072ae9b7 100644 --- a/src/almo_scf_diis_types.F +++ b/src/almo_scf_diis_types.F @@ -12,16 +12,16 @@ !> \author Rustam Z Khaliullin ! ************************************************************************************************** MODULE almo_scf_diis_types - USE cp_log_handling, ONLY: cp_get_default_logger,& - cp_logger_get_default_unit_nr,& - cp_logger_type - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_copy,& dbcsr_create,& dbcsr_dot,& dbcsr_release,& dbcsr_set,& dbcsr_type + USE cp_log_handling, ONLY: cp_get_default_logger,& + cp_logger_get_default_unit_nr,& + cp_logger_type USE domain_submatrix_methods, ONLY: add_submatrices,& copy_submatrices,& init_submatrices,& diff --git a/src/almo_scf_lbfgs_types.F b/src/almo_scf_lbfgs_types.F index c8d5a4715b..814c23b906 100644 --- a/src/almo_scf_lbfgs_types.F +++ b/src/almo_scf_lbfgs_types.F @@ -13,16 +13,16 @@ ! ************************************************************************************************** MODULE almo_scf_lbfgs_types !USE cp_external_control, ONLY: external_control - USE cp_log_handling, ONLY: cp_get_default_logger,& - cp_logger_get_default_unit_nr - !USE cp_log_handling, ONLY: cp_to_string - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_copy,& dbcsr_create,& dbcsr_dot,& dbcsr_release,& dbcsr_scale,& dbcsr_type + USE cp_log_handling, ONLY: cp_get_default_logger,& + cp_logger_get_default_unit_nr + !USE cp_log_handling, ONLY: cp_to_string USE kinds, ONLY: dp #include "./base/base_uses.f90" diff --git a/src/almo_scf_methods.F b/src/almo_scf_methods.F index c8c2be8444..7c2b4b14d3 100644 --- a/src/almo_scf_methods.F +++ b/src/almo_scf_methods.F @@ -19,12 +19,7 @@ MODULE almo_scf_methods Kuhne2007,& cite_reference USE cp_blacs_env, ONLY: cp_blacs_env_type - USE cp_dbcsr_cholesky, ONLY: cp_dbcsr_cholesky_decompose,& - cp_dbcsr_cholesky_invert - USE cp_log_handling, ONLY: cp_get_default_logger,& - cp_logger_get_default_unit_nr,& - cp_logger_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_add_on_diag, dbcsr_copy, dbcsr_create, dbcsr_distribution_get, & dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, dbcsr_frobenius_norm, & dbcsr_get_block_p, dbcsr_get_diag, dbcsr_get_info, dbcsr_get_stored_coordinates, & @@ -33,6 +28,11 @@ MODULE almo_scf_methods dbcsr_nblkcols_total, dbcsr_nblkrows_total, dbcsr_print, dbcsr_release, & dbcsr_reserve_block2d, dbcsr_scale_by_vector, dbcsr_set, dbcsr_set_diag, dbcsr_transposed, & dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_symmetric, dbcsr_work_create + USE cp_dbcsr_cholesky, ONLY: cp_dbcsr_cholesky_decompose,& + cp_dbcsr_cholesky_invert + USE cp_log_handling, ONLY: cp_get_default_logger,& + cp_logger_get_default_unit_nr,& + cp_logger_type USE domain_submatrix_methods, ONLY: & add_submatrices, construct_dbcsr_from_submatrices, construct_submatrices, & copy_submatrices, copy_submatrix_data, init_submatrices, multiply_submatrices, & diff --git a/src/almo_scf_optimizer.F b/src/almo_scf_optimizer.F index 8b6fe0a349..907a6ea4c0 100644 --- a/src/almo_scf_optimizer.F +++ b/src/almo_scf_optimizer.F @@ -38,6 +38,17 @@ MODULE almo_scf_optimizer optimizer_options_type USE cell_types, ONLY: cell_type USE cp_blacs_env, ONLY: cp_blacs_env_type + USE cp_dbcsr_api, ONLY: & + dbcsr_add, dbcsr_add_on_diag, dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, & + dbcsr_distribution_get, dbcsr_distribution_type, dbcsr_dot, dbcsr_filter, dbcsr_finalize, & + dbcsr_frobenius_norm, dbcsr_func_dtanh, dbcsr_func_inverse, dbcsr_func_tanh, & + dbcsr_function_of_elements, dbcsr_get_block_p, dbcsr_get_diag, dbcsr_get_info, & + dbcsr_hadamard_product, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & + dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, & + dbcsr_nblkcols_total, dbcsr_nblkrows_total, dbcsr_norm, dbcsr_norm_maxabsnorm, & + dbcsr_p_type, dbcsr_print_block_sum, dbcsr_release, dbcsr_reserve_block2d, dbcsr_scale, & + dbcsr_set, dbcsr_set_diag, dbcsr_triu, dbcsr_type, dbcsr_type_no_symmetry, & + dbcsr_work_create USE cp_dbcsr_cholesky, ONLY: cp_dbcsr_cholesky_decompose,& cp_dbcsr_cholesky_invert,& cp_dbcsr_cholesky_restore @@ -58,17 +69,6 @@ MODULE almo_scf_optimizer ct_step_env_init,& ct_step_env_set,& ct_step_env_type - USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_add_on_diag, dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, & - dbcsr_distribution_get, dbcsr_distribution_type, dbcsr_dot, dbcsr_filter, dbcsr_finalize, & - dbcsr_frobenius_norm, dbcsr_func_dtanh, dbcsr_func_inverse, dbcsr_func_tanh, & - dbcsr_function_of_elements, dbcsr_get_block_p, dbcsr_get_diag, dbcsr_get_info, & - dbcsr_hadamard_product, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & - dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, & - dbcsr_nblkcols_total, dbcsr_nblkrows_total, dbcsr_norm, dbcsr_norm_maxabsnorm, & - dbcsr_p_type, dbcsr_print_block_sum, dbcsr_release, dbcsr_reserve_block2d, dbcsr_scale, & - dbcsr_set, dbcsr_set_diag, dbcsr_triu, dbcsr_type, dbcsr_type_no_symmetry, & - dbcsr_work_create USE domain_submatrix_methods, ONLY: add_submatrices,& construct_submatrices,& copy_submatrices,& diff --git a/src/almo_scf_qs.F b/src/almo_scf_qs.F index 73e68a71cb..0ab360b886 100644 --- a/src/almo_scf_qs.F +++ b/src/almo_scf_qs.F @@ -22,6 +22,13 @@ MODULE almo_scf_qs USE cell_types, ONLY: cell_type,& pbc USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: & + 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 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,& @@ -34,13 +41,6 @@ MODULE almo_scf_qs cp_logger_get_default_unit_nr,& cp_logger_type USE cp_units, ONLY: cp_unit_to_cp2k - USE dbcsr_api, ONLY: & - 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/almo_scf_types.F b/src/almo_scf_types.F index 4ab6dd031a..8503765059 100644 --- a/src/almo_scf_types.F +++ b/src/almo_scf_types.F @@ -14,7 +14,7 @@ ! ************************************************************************************************** MODULE almo_scf_types USE cp_blacs_env, ONLY: cp_blacs_env_type - USE dbcsr_api, ONLY: dbcsr_release,& + USE cp_dbcsr_api, ONLY: dbcsr_release,& dbcsr_type USE domain_submatrix_types, ONLY: domain_map_type,& domain_submatrix_type diff --git a/src/arnoldi/PACKAGE b/src/arnoldi/PACKAGE index f82a40a006..fc8c91a3c6 100644 --- a/src/arnoldi/PACKAGE +++ b/src/arnoldi/PACKAGE @@ -1,7 +1,7 @@ { "description": "Arnoldi iteration eigenvalue algorithm", "archive": "libdbcsrarnoldi", - "requires": ["../mpiwrap", "../base", "../dbcsrx", "../common"], + "requires": ["../mpiwrap", "../base", "../dbcsrx", "../dbx", "../common"], "public": [ "arnoldi_api.F", ], diff --git a/src/arnoldi/arnoldi_api.F b/src/arnoldi/arnoldi_api.F index f6ece24a91..ca9290b93d 100644 --- a/src/arnoldi/arnoldi_api.F +++ b/src/arnoldi/arnoldi_api.F @@ -32,7 +32,7 @@ MODULE arnoldi_api arnoldi_data_type,& get_control,& m_x_v_vectors_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_copy, 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_p_type, dbcsr_release, dbcsr_set, dbcsr_type diff --git a/src/arnoldi/arnoldi_data_methods.F b/src/arnoldi/arnoldi_data_methods.F index 68569c3088..86d643ed0e 100644 --- a/src/arnoldi/arnoldi_data_methods.F +++ b/src/arnoldi/arnoldi_data_methods.F @@ -21,7 +21,7 @@ MODULE arnoldi_data_methods get_data_z, get_evals_c, get_evals_d, get_evals_s, get_evals_z, get_sel_ind, has_d_cmplx, & has_d_real, set_control, set_data_c, set_data_d, set_data_s, & set_data_z - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_distribution_get, dbcsr_distribution_type, dbcsr_get_data_p, dbcsr_get_data_type, & dbcsr_get_info, dbcsr_get_matrix_type, dbcsr_mp_grid_setup, dbcsr_p_type, dbcsr_release, & dbcsr_type, dbcsr_type_complex_8, dbcsr_type_real_8, dbcsr_type_symmetric diff --git a/src/arnoldi/arnoldi_methods.F b/src/arnoldi/arnoldi_methods.F index 37d41c75c0..b408df71fc 100644 --- a/src/arnoldi/arnoldi_methods.F +++ b/src/arnoldi/arnoldi_methods.F @@ -21,7 +21,7 @@ MODULE arnoldi_methods arnoldi_control_type, arnoldi_data_c_type, arnoldi_data_d_type, arnoldi_data_s_type, & arnoldi_data_type, arnoldi_data_z_type, get_control, get_data_c, get_data_d, get_data_s, & get_data_z, has_d_cmplx, has_d_real, m_x_v_vectors_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_copy, dbcsr_get_data_p, 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_type diff --git a/src/arnoldi/arnoldi_types.F b/src/arnoldi/arnoldi_types.F index 9a5c6ce274..159251791e 100644 --- a/src/arnoldi/arnoldi_types.F +++ b/src/arnoldi/arnoldi_types.F @@ -13,7 +13,7 @@ ! ************************************************************************************************** MODULE arnoldi_types - USE dbcsr_api, ONLY: dbcsr_type + USE cp_dbcsr_api, ONLY: dbcsr_type USE kinds, ONLY: real_4,& real_8 USE message_passing, ONLY: mp_comm_type diff --git a/src/common/bibliography.F b/src/common/bibliography.F index dd639d1fb9..61fa46fca1 100644 --- a/src/common/bibliography.F +++ b/src/common/bibliography.F @@ -91,7 +91,7 @@ MODULE bibliography Rycroft2009, Thomas2015, Brehm2018, Brehm2020, Shigeta2001, Heinecke2016, & Brehm2021, Bussy2021a, Bussy2021b, Ditler2021, Ditler2022, Mattiat2019, & Mattiat2022, Belleflamme2023, Knizia2013, Musaelian2023, Eriksen2020, & - Bussy2023, Wang2018, Zeng2023, Graml2024 + Bussy2023, Wang2018, Zeng2023, Graml2024, Solca2024 CONTAINS @@ -4984,6 +4984,29 @@ SUBROUTINE add_all_references() "ER"), & DOI="10.1063/5.0155600") + CALL add_reference(key=Solca2024, ISI_record=s2a( & + "TY CONF", & + "AU Solcà, Raffaele", & + " Simberg, Mikael", & + " Meli, Rocco", & + " Invernizzi, Alberto", & + " Reverdell, Auriane", & + " Biddiscombe, John", & + "PY 2024", & + "TI DLA-Future: A Task-Based Linear Algebra Library", & + " Which Provides a GPU-Enabled Distributed Eigensolver", & + "SO Asynchronous Many-Task Systems and Applications (WAMTA2024)", & + "JF Asynchronous Many-Task Systems and Applications (WAMTA2024)", & + "JO Asynchronous Many-Task Systems and Applications (WAMTA2024)", & + "SP 135", & + "EP 141", & + "PB Springer Nature Switzerland", & + "CY Cham", & + "SN 978-3-031-61763-8", & + "DI 10.1007/978-3-031-61763-8_13", & + "ER"), & + DOI="10.1007/978-3-031-61763-8_13") + END SUBROUTINE add_all_references END MODULE bibliography diff --git a/src/commutator_rkinetic.F b/src/commutator_rkinetic.F index 0ab391f0c1..ec57b33ccf 100644 --- a/src/commutator_rkinetic.F +++ b/src/commutator_rkinetic.F @@ -17,7 +17,7 @@ MODULE commutator_rkinetic USE ai_kinetic, ONLY: kinetic USE basis_set_types, ONLY: gto_basis_set_p_type,& gto_basis_set_type - USE dbcsr_api, ONLY: dbcsr_get_block_p,& + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& dbcsr_p_type USE kinds, ONLY: dp USE orbital_pointers, ONLY: coset,& diff --git a/src/commutator_rpnl.F b/src/commutator_rpnl.F index 23f619da11..d8275badec 100644 --- a/src/commutator_rpnl.F +++ b/src/commutator_rpnl.F @@ -18,7 +18,7 @@ MODULE commutator_rpnl gto_basis_set_type USE block_p_types, ONLY: block_p_type USE cell_types, ONLY: cell_type - USE dbcsr_api, ONLY: dbcsr_get_block_p,& + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& dbcsr_p_type USE external_potential_types, ONLY: gth_potential_p_type,& gth_potential_type,& diff --git a/src/core_ae.F b/src/core_ae.F index 7d64282da1..c8d92955ae 100644 --- a/src/core_ae.F +++ b/src/core_ae.F @@ -18,7 +18,7 @@ MODULE core_ae get_atomic_kind_set USE basis_set_types, ONLY: gto_basis_set_p_type,& gto_basis_set_type - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_get_block_p,& dbcsr_p_type USE external_potential_types, ONLY: all_potential_type,& diff --git a/src/core_ppl.F b/src/core_ppl.F index 29ca85f7e6..eac058c654 100644 --- a/src/core_ppl.F +++ b/src/core_ppl.F @@ -23,7 +23,7 @@ MODULE core_ppl get_atomic_kind_set USE basis_set_types, ONLY: gto_basis_set_p_type,& gto_basis_set_type - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_get_block_p,& dbcsr_p_type USE external_potential_types, ONLY: get_potential,& diff --git a/src/core_ppnl.F b/src/core_ppnl.F index 4883bc2f82..222e38e199 100644 --- a/src/core_ppnl.F +++ b/src/core_ppnl.F @@ -19,7 +19,7 @@ MODULE core_ppnl get_atomic_kind_set USE basis_set_types, ONLY: gto_basis_set_p_type,& gto_basis_set_type - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_get_block_p,& dbcsr_p_type USE external_potential_types, ONLY: gth_potential_p_type,& diff --git a/src/cp_dbcsr_cholesky.F b/src/cp_dbcsr_cholesky.F index f7756f3345..1417ad0545 100644 --- a/src/cp_dbcsr_cholesky.F +++ b/src/cp_dbcsr_cholesky.F @@ -16,6 +16,8 @@ ! ************************************************************************************************** MODULE cp_dbcsr_cholesky USE cp_blacs_env, ONLY: cp_blacs_env_type + USE cp_dbcsr_api, ONLY: dbcsr_get_info,& + dbcsr_type USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& copy_fm_to_dbcsr USE cp_fm_basic_linalg, ONLY: cp_fm_cholesky_restore,& @@ -28,8 +30,6 @@ MODULE cp_dbcsr_cholesky USE cp_fm_types, ONLY: cp_fm_create,& cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_get_info,& - dbcsr_type USE message_passing, ONLY: mp_para_env_type #include "base/base_uses.f90" diff --git a/src/cp_dbcsr_cp2k_link.F b/src/cp_dbcsr_cp2k_link.F index 782fe7efe0..5926d5f4ad 100644 --- a/src/cp_dbcsr_cp2k_link.F +++ b/src/cp_dbcsr_cp2k_link.F @@ -22,11 +22,11 @@ MODULE cp_dbcsr_cp2k_link Schuett2016,& cite_reference USE cp_control_types, ONLY: dft_control_type - USE cp_dbcsr_operations, ONLY: max_elements_per_block - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_finalize, dbcsr_get_block_p, dbcsr_get_default_config, dbcsr_get_matrix_type, & dbcsr_has_symmetry, dbcsr_reserve_blocks, dbcsr_set, dbcsr_set_config, dbcsr_type, & dbcsr_type_no_symmetry + USE cp_dbcsr_operations, ONLY: max_elements_per_block USE input_keyword_types, ONLY: keyword_create,& keyword_release,& keyword_type diff --git a/src/cp_dbcsr_diag.F b/src/cp_dbcsr_diag.F index 3f22b574a0..79d25283ab 100644 --- a/src/cp_dbcsr_diag.F +++ b/src/cp_dbcsr_diag.F @@ -21,6 +21,8 @@ MODULE cp_dbcsr_diag USE cp_cfm_types, ONLY: cp_cfm_create,& cp_cfm_release,& cp_cfm_type + USE cp_dbcsr_api, ONLY: dbcsr_get_info,& + dbcsr_type USE cp_dbcsr_operations, ONLY: copy_cfm_to_dbcsr,& copy_dbcsr_to_cfm,& copy_dbcsr_to_fm,& @@ -34,8 +36,6 @@ MODULE cp_dbcsr_diag USE cp_fm_types, ONLY: cp_fm_create,& cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_get_info,& - dbcsr_type USE kinds, ONLY: dp USE message_passing, ONLY: mp_para_env_type #include "base/base_uses.f90" diff --git a/src/cp_dbcsr_operations.F b/src/cp_dbcsr_operations.F index 6f1254c3cf..efc448af8b 100644 --- a/src/cp_dbcsr_operations.F +++ b/src/cp_dbcsr_operations.F @@ -19,21 +19,21 @@ MODULE cp_dbcsr_operations USE mathlib, ONLY: lcm, gcd USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_cfm_types, ONLY: cp_cfm_type - USE dbcsr_api, ONLY: dbcsr_distribution_get, & - dbcsr_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_p_type, dbcsr_release, & - dbcsr_reserve_all_blocks, dbcsr_scale, dbcsr_type, & - dbcsr_valid_index, dbcsr_verify_matrix, & - dbcsr_distribution_type, dbcsr_distribution_release, & - dbcsr_norm_frobenius, & - dbcsr_type_antisymmetric, dbcsr_type_complex_8, dbcsr_type_no_symmetry, dbcsr_type_real_8, & - dbcsr_type_symmetric + USE cp_dbcsr_api, ONLY: dbcsr_distribution_get, & + dbcsr_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_p_type, dbcsr_release, & + dbcsr_reserve_all_blocks, dbcsr_scale, dbcsr_type, & + dbcsr_valid_index, dbcsr_verify_matrix, & + dbcsr_distribution_type, dbcsr_distribution_release, & + dbcsr_norm_frobenius, & + dbcsr_type_antisymmetric, dbcsr_type_complex_8, dbcsr_type_no_symmetry, dbcsr_type_real_8, & + dbcsr_type_symmetric USE cp_fm_basic_linalg, ONLY: cp_fm_gemm USE cp_fm_struct, ONLY: cp_fm_struct_create, & cp_fm_struct_release, & diff --git a/src/cp_dbcsr_output.F b/src/cp_dbcsr_output.F index 50b161e09c..7f67200d6d 100644 --- a/src/cp_dbcsr_output.F +++ b/src/cp_dbcsr_output.F @@ -19,16 +19,16 @@ MODULE cp_dbcsr_output get_atomic_kind USE basis_set_types, ONLY: get_gto_basis_set,& gto_basis_set_type + USE cp_dbcsr_api, ONLY: & + dbcsr_get_data_size, dbcsr_get_info, dbcsr_get_matrix_type, dbcsr_get_num_blocks, & + dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, & + dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_type, dbcsr_type_antisymmetric, & + dbcsr_type_no_symmetry, dbcsr_type_symmetric USE cp_fm_types, ONLY: cp_fm_get_info,& cp_fm_get_submatrix,& cp_fm_type USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_type - USE dbcsr_api, ONLY: & - dbcsr_get_data_size, dbcsr_get_info, dbcsr_get_matrix_type, dbcsr_get_num_blocks, & - dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, & - dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_type, dbcsr_type_antisymmetric, & - dbcsr_type_no_symmetry, dbcsr_type_symmetric USE kinds, ONLY: default_string_length,& dp,& int_8 diff --git a/src/cp_ddapc.F b/src/cp_ddapc.F index 3a38eb54e4..7964536090 100644 --- a/src/cp_ddapc.F +++ b/src/cp_ddapc.F @@ -18,6 +18,9 @@ MODULE cp_ddapc USE cell_types, ONLY: cell_type USE cp_control_types, ONLY: ddapc_restraint_type,& dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_copy,& + dbcsr_p_type,& + dbcsr_set USE cp_ddapc_forces, ONLY: ewald_ddapc_force,& reset_ch_pulay,& restraint_functional_force,& @@ -29,9 +32,6 @@ MODULE cp_ddapc cp_logger_type USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_copy,& - dbcsr_p_type,& - dbcsr_set USE input_constants, ONLY: do_spin_density USE input_section_types, ONLY: section_vals_get_subs_vals,& section_vals_type diff --git a/src/ct_methods.F b/src/ct_methods.F index d1ad5e3868..cec8a3ffba 100644 --- a/src/ct_methods.F +++ b/src/ct_methods.F @@ -12,14 +12,7 @@ !> \author Rustam Z Khaliullin ! ************************************************************************************************** MODULE ct_methods - USE cp_dbcsr_cholesky, ONLY: cp_dbcsr_cholesky_decompose,& - cp_dbcsr_cholesky_invert - USE cp_dbcsr_diag, ONLY: cp_dbcsr_syevd - USE cp_log_handling, ONLY: cp_get_default_logger,& - cp_logger_get_default_unit_nr,& - cp_logger_type - USE ct_types, ONLY: ct_step_env_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_add_on_diag, dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, & dbcsr_distribution_get, dbcsr_distribution_type, dbcsr_dot, dbcsr_filter, dbcsr_finalize, & dbcsr_frobenius_norm, dbcsr_func_inverse, dbcsr_function_of_elements, dbcsr_get_diag, & @@ -29,6 +22,13 @@ MODULE ct_methods dbcsr_nblkrows_total, dbcsr_norm, dbcsr_norm_maxabsnorm, dbcsr_release, & dbcsr_reserve_block2d, dbcsr_scale, dbcsr_set, dbcsr_set_diag, dbcsr_transposed, & dbcsr_type, dbcsr_type_no_symmetry, dbcsr_work_create + USE cp_dbcsr_cholesky, ONLY: cp_dbcsr_cholesky_decompose,& + cp_dbcsr_cholesky_invert + USE cp_dbcsr_diag, ONLY: cp_dbcsr_syevd + USE cp_log_handling, ONLY: cp_get_default_logger,& + cp_logger_get_default_unit_nr,& + cp_logger_type + USE ct_types, ONLY: ct_step_env_type USE input_constants, ONLY: & cg_dai_yuan, cg_fletcher, cg_fletcher_reeves, cg_hager_zhang, cg_hestenes_stiefel, & cg_liu_storey, cg_polak_ribiere, cg_zero, tensor_orthogonal, tensor_up_down diff --git a/src/ct_types.F b/src/ct_types.F index 6a51371957..4174394864 100644 --- a/src/ct_types.F +++ b/src/ct_types.F @@ -13,7 +13,7 @@ ! ************************************************************************************************** MODULE ct_types USE cp_blacs_env, ONLY: cp_blacs_env_type - USE dbcsr_api, ONLY: dbcsr_copy,& + USE cp_dbcsr_api, ONLY: dbcsr_copy,& dbcsr_release,& dbcsr_type USE input_constants, ONLY: cg_polak_ribiere,& diff --git a/src/dbcsrx/PACKAGE b/src/dbcsrx/PACKAGE index 0e6e969424..551eea95e5 100644 --- a/src/dbcsrx/PACKAGE +++ b/src/dbcsrx/PACKAGE @@ -1,5 +1,5 @@ { "description": "DBCSR eXtra functionalities", "archive": "libdbcsrx", - "requires": ["../mpiwrap", "../base"], + "requires": ["../mpiwrap", "../base", "../dbx"], } diff --git a/src/dbcsrx/dbcsr_vector.F b/src/dbcsrx/dbcsr_vector.F index 39252b269c..0bddcd08de 100644 --- a/src/dbcsrx/dbcsr_vector.F +++ b/src/dbcsrx/dbcsr_vector.F @@ -13,29 +13,29 @@ ! ************************************************************************************************** MODULE dbcsr_vector - USE dbcsr_api, ONLY: dbcsr_copy, & - dbcsr_create, & - dbcsr_distribution_get, & - dbcsr_distribution_new, & - dbcsr_distribution_release, & - dbcsr_distribution_type, & - dbcsr_get_info, & - dbcsr_iterator_blocks_left, & - dbcsr_iterator_next_block, & - dbcsr_iterator_start, & - dbcsr_iterator_stop, & - dbcsr_iterator_type, & - dbcsr_release, & - dbcsr_reserve_all_blocks, & - dbcsr_set, dbcsr_get_data_p, & - dbcsr_type, & - dbcsr_type_antisymmetric, & - dbcsr_type_complex_8, & - dbcsr_type_complex_8, & - dbcsr_type_no_symmetry, & - dbcsr_type_real_8, & - dbcsr_type_real_8, & - dbcsr_type_symmetric + USE cp_dbcsr_api, ONLY: dbcsr_copy, & + dbcsr_create, & + dbcsr_distribution_get, & + dbcsr_distribution_new, & + dbcsr_distribution_release, & + dbcsr_distribution_type, & + dbcsr_get_info, & + dbcsr_iterator_blocks_left, & + dbcsr_iterator_next_block, & + dbcsr_iterator_start, & + dbcsr_iterator_stop, & + dbcsr_iterator_type, & + dbcsr_release, & + dbcsr_reserve_all_blocks, & + dbcsr_set, dbcsr_get_data_p, & + dbcsr_type, & + dbcsr_type_antisymmetric, & + dbcsr_type_complex_8, & + dbcsr_type_complex_8, & + dbcsr_type_no_symmetry, & + dbcsr_type_real_8, & + dbcsr_type_real_8, & + dbcsr_type_symmetric USE kinds, ONLY: dp, & real_8 USE message_passing, ONLY: mp_comm_type diff --git a/src/dbt/PACKAGE b/src/dbt/PACKAGE index 479b2c15e1..13cf777f01 100644 --- a/src/dbt/PACKAGE +++ b/src/dbt/PACKAGE @@ -1,5 +1,13 @@ { "description": "Distributed Block-sparse Tensors", - "requires": ["./tas", "../dbm", "../base", "../common", "../mpiwrap", "../offload"], + "requires": [ + "./tas", + "../dbm", + "../dbx", + "../base", + "../common", + "../mpiwrap", + "../offload", + ], "public": ["dbt_api.F"], } diff --git a/src/dbt/dbt_block.F b/src/dbt/dbt_block.F index e803873a24..86be6d4c29 100644 --- a/src/dbt/dbt_block.F +++ b/src/dbt/dbt_block.F @@ -16,7 +16,7 @@ MODULE dbt_block #:set ndims = range(2,maxdim+1) USE OMP_LIB, ONLY: omp_get_thread_num, omp_get_num_threads - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_type, dbcsr_release, & dbcsr_iterator_type, dbcsr_iterator_start, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & dbcsr_has_symmetry, dbcsr_desymmetrize, dbcsr_get_num_blocks, dbcsr_iterator_stop, & diff --git a/src/dbt/dbt_methods.F b/src/dbt/dbt_methods.F index d89808c3b1..228dfa3206 100644 --- a/src/dbt/dbt_methods.F +++ b/src/dbt/dbt_methods.F @@ -18,7 +18,7 @@ MODULE dbt_methods #:set maxdim = maxrank #:set ndims = range(2,maxdim+1) - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_type, dbcsr_release, & dbcsr_iterator_type, dbcsr_iterator_start, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & dbcsr_has_symmetry, dbcsr_desymmetrize, dbcsr_put_block, dbcsr_clear, dbcsr_iterator_stop diff --git a/src/dbt/dbt_types.F b/src/dbt/dbt_types.F index 456ffcc285..dd51e5e5a0 100644 --- a/src/dbt/dbt_types.F +++ b/src/dbt/dbt_types.F @@ -14,7 +14,7 @@ MODULE dbt_types #:set maxdim = maxrank #:set ndims = range(2,maxdim+1) - USE dbcsr_api, ONLY: dbcsr_type, dbcsr_get_info, dbcsr_distribution_type, dbcsr_distribution_get + USE cp_dbcsr_api, ONLY: dbcsr_type, dbcsr_get_info, dbcsr_distribution_type, dbcsr_distribution_get USE dbt_array_list_methods, ONLY: & array_list, array_offsets, create_array_list, destroy_array_list, get_array_elements, & sizes_of_arrays, sum_of_arrays, array_sublist, get_arrays, get_ith_array, array_eq_i diff --git a/src/dbt/dbt_unittest.F b/src/dbt/dbt_unittest.F index 76cc59bae6..742637faf4 100644 --- a/src/dbt/dbt_unittest.F +++ b/src/dbt/dbt_unittest.F @@ -10,7 +10,7 @@ !> \author Patrick Seewald ! ************************************************************************************************** PROGRAM dbt_unittest - USE dbcsr_api, ONLY: dbcsr_finalize_lib,& + USE cp_dbcsr_api, ONLY: dbcsr_finalize_lib,& dbcsr_init_lib USE dbm_api, ONLY: dbm_library_finalize,& dbm_library_init,& diff --git a/src/dbt/tas/PACKAGE b/src/dbt/tas/PACKAGE index 872c75b97c..b887cc8a4f 100644 --- a/src/dbt/tas/PACKAGE +++ b/src/dbt/tas/PACKAGE @@ -2,6 +2,7 @@ "description": "Tall-And-Skinny matrices", "requires": [ "../../dbm", + "../../dbx", "../../base", "../../common", "../../mpiwrap", diff --git a/src/dbt/tas/dbt_tas_unittest.F b/src/dbt/tas/dbt_tas_unittest.F index 27918a60ae..e8e4106a58 100644 --- a/src/dbt/tas/dbt_tas_unittest.F +++ b/src/dbt/tas/dbt_tas_unittest.F @@ -10,7 +10,7 @@ !> \author Patrick Seewald ! ************************************************************************************************** PROGRAM dbt_tas_unittest - USE dbcsr_api, ONLY: dbcsr_finalize_lib,& + USE cp_dbcsr_api, ONLY: dbcsr_finalize_lib,& dbcsr_init_lib USE dbm_api, ONLY: dbm_get_name,& dbm_library_finalize,& diff --git a/src/dbx/PACKAGE b/src/dbx/PACKAGE new file mode 100644 index 0000000000..47abc5038d --- /dev/null +++ b/src/dbx/PACKAGE @@ -0,0 +1,4 @@ +{ + "description": "DBCSR / DBM compatibility layer", + "requires": ["../base", "../dbm"], +} diff --git a/src/dbx/cp_dbcsr_api.F b/src/dbx/cp_dbcsr_api.F new file mode 100644 index 0000000000..9b1cdc9ae8 --- /dev/null +++ b/src/dbx/cp_dbcsr_api.F @@ -0,0 +1,203 @@ +!--------------------------------------------------------------------------------------------------! +! CP2K: A general program to perform molecular dynamics simulations ! +! Copyright 2000-2024 CP2K developers group ! +! ! +! SPDX-License-Identifier: GPL-2.0-or-later ! +!--------------------------------------------------------------------------------------------------! + +MODULE cp_dbcsr_api + USE dbcsr_api, ONLY: & + dbcsr_add, dbcsr_add_block_node, dbcsr_add_on_diag, dbcsr_add_work_coordinate, & + dbcsr_binary_read, dbcsr_binary_write, dbcsr_checksum, dbcsr_clear, dbcsr_clear_mempools, & + dbcsr_complete_redistribute, dbcsr_convert_csr_to_dbcsr, dbcsr_convert_dbcsr_to_csr, & + dbcsr_convert_offsets_to_sizes, dbcsr_convert_sizes_to_offsets, dbcsr_copy, & + dbcsr_copy_into_existing, dbcsr_create, dbcsr_csr_create, dbcsr_csr_create_from_dbcsr, & + dbcsr_csr_dbcsr_blkrow_dist, dbcsr_csr_destroy, dbcsr_csr_eqrow_ceil_dist, & + dbcsr_csr_eqrow_floor_dist, dbcsr_csr_p_type, dbcsr_csr_print_sparsity, dbcsr_csr_type, & + dbcsr_csr_write, dbcsr_deallocate_matrix, dbcsr_desymmetrize, dbcsr_distribute, & + dbcsr_distribution_get, dbcsr_distribution_get_num_images, dbcsr_distribution_hold, & + dbcsr_distribution_new, dbcsr_distribution_release, dbcsr_distribution_type, dbcsr_dot, & + dbcsr_filter, dbcsr_finalize, dbcsr_finalize_lib, dbcsr_frobenius_norm, dbcsr_func_artanh, & + dbcsr_func_dtanh, dbcsr_func_inverse, dbcsr_func_tanh, dbcsr_function_of_elements, & + dbcsr_gershgorin_norm, dbcsr_get_block_diag, dbcsr_get_block_p, dbcsr_get_data_p, & + dbcsr_get_data_size, dbcsr_get_data_type, dbcsr_get_default_config, dbcsr_get_diag, & + dbcsr_get_info, dbcsr_get_matrix_type, dbcsr_get_num_blocks, dbcsr_get_occupation, & + dbcsr_get_stored_coordinates, dbcsr_get_wms_data_p, dbcsr_hadamard_product, & + dbcsr_has_symmetry, dbcsr_init_lib, dbcsr_init_p, dbcsr_init_random, & + dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, & + dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_maxabs, dbcsr_mp_grid_setup, & + dbcsr_multiply, dbcsr_nblkcols_local, dbcsr_nblkcols_total, dbcsr_nblkrows_local, & + dbcsr_nblkrows_total, dbcsr_nfullcols_total, dbcsr_nfullrows_total, dbcsr_no_transpose, & + dbcsr_norm, dbcsr_norm_column, dbcsr_norm_frobenius, dbcsr_norm_maxabsnorm, dbcsr_p_type, & + dbcsr_print, dbcsr_print_block_sum, dbcsr_print_config, dbcsr_print_statistics, & + dbcsr_put_block, dbcsr_release, dbcsr_release_p, dbcsr_replicate_all, & + dbcsr_reserve_all_blocks, dbcsr_reserve_block2d, dbcsr_reserve_blocks, & + dbcsr_reserve_diag_blocks, dbcsr_reset_randmat_seed, dbcsr_run_tests, dbcsr_scalar, & + dbcsr_scalar_type, dbcsr_scale, dbcsr_scale_by_vector, dbcsr_set, dbcsr_set_config, & + dbcsr_set_diag, dbcsr_set_work_size, dbcsr_setname, dbcsr_sum_replicated, & + dbcsr_test_binary_io, dbcsr_test_mm, dbcsr_to_csr_filter, dbcsr_trace, dbcsr_transpose, & + dbcsr_transposed, dbcsr_triu, dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_complex_4, & + dbcsr_type_complex_8, dbcsr_type_complex_default, dbcsr_type_no_symmetry, & + dbcsr_type_real_4, dbcsr_type_real_8, dbcsr_type_real_default, dbcsr_type_symmetric, & + dbcsr_valid_index, dbcsr_verify_matrix, dbcsr_work_create + + IMPLICIT NONE + + ! constants + PUBLIC :: dbcsr_type_no_symmetry + PUBLIC :: dbcsr_type_symmetric + PUBLIC :: dbcsr_type_antisymmetric + PUBLIC :: dbcsr_transpose + PUBLIC :: dbcsr_no_transpose + PUBLIC :: dbcsr_type_complex_8 + PUBLIC :: dbcsr_type_real_4 + PUBLIC :: dbcsr_type_real_8 + PUBLIC :: dbcsr_type_complex_4 + PUBLIC :: dbcsr_type_complex_default + PUBLIC :: dbcsr_type_real_default + + ! types + PUBLIC :: dbcsr_type + PUBLIC :: dbcsr_p_type + PUBLIC :: dbcsr_distribution_type + PUBLIC :: dbcsr_iterator_type + PUBLIC :: dbcsr_scalar_type + + ! lib init/finalize + PUBLIC :: dbcsr_clear_mempools + PUBLIC :: dbcsr_init_lib + PUBLIC :: dbcsr_finalize_lib + PUBLIC :: dbcsr_set_config + PUBLIC :: dbcsr_get_default_config + PUBLIC :: dbcsr_print_config + PUBLIC :: dbcsr_reset_randmat_seed + PUBLIC :: dbcsr_mp_grid_setup + PUBLIC :: dbcsr_print_statistics + + ! create / release + PUBLIC :: dbcsr_distribution_hold + PUBLIC :: dbcsr_distribution_release + PUBLIC :: dbcsr_distribution_new + PUBLIC :: dbcsr_create + PUBLIC :: dbcsr_init_p + PUBLIC :: dbcsr_release + PUBLIC :: dbcsr_release_p + PUBLIC :: dbcsr_deallocate_matrix + + ! primitive matrix operations + PUBLIC :: dbcsr_set + PUBLIC :: dbcsr_add + PUBLIC :: dbcsr_scale + PUBLIC :: dbcsr_scale_by_vector + PUBLIC :: dbcsr_transposed + PUBLIC :: dbcsr_multiply + PUBLIC :: dbcsr_copy + PUBLIC :: dbcsr_copy_into_existing + PUBLIC :: dbcsr_desymmetrize + PUBLIC :: dbcsr_add_on_diag + PUBLIC :: dbcsr_get_block_diag + PUBLIC :: dbcsr_set_diag + PUBLIC :: dbcsr_get_diag + PUBLIC :: dbcsr_filter + PUBLIC :: dbcsr_trace + PUBLIC :: dbcsr_dot + PUBLIC :: dbcsr_complete_redistribute + PUBLIC :: dbcsr_get_block_p + PUBLIC :: dbcsr_clear + + ! block reservation + PUBLIC :: dbcsr_reserve_diag_blocks + PUBLIC :: dbcsr_reserve_block2d + PUBLIC :: dbcsr_reserve_blocks + PUBLIC :: dbcsr_reserve_all_blocks + + ! iterator + PUBLIC :: dbcsr_iterator_start + PUBLIC :: dbcsr_iterator_stop + PUBLIC :: dbcsr_iterator_blocks_left + PUBLIC :: dbcsr_iterator_next_block + + ! getters / setters + PUBLIC :: dbcsr_get_info + PUBLIC :: dbcsr_distribution_get + PUBLIC :: dbcsr_setname + PUBLIC :: dbcsr_get_matrix_type + PUBLIC :: dbcsr_get_occupation + PUBLIC :: dbcsr_nblkrows_total + PUBLIC :: dbcsr_nblkcols_total + PUBLIC :: dbcsr_nblkrows_local + PUBLIC :: dbcsr_nblkcols_local + PUBLIC :: dbcsr_get_num_blocks + PUBLIC :: dbcsr_get_data_size + PUBLIC :: dbcsr_has_symmetry + PUBLIC :: dbcsr_nfullrows_total + PUBLIC :: dbcsr_nfullcols_total + PUBLIC :: dbcsr_get_stored_coordinates + PUBLIC :: dbcsr_valid_index + PUBLIC :: dbcsr_get_data_type + + ! work operations + PUBLIC :: dbcsr_add_block_node + PUBLIC :: dbcsr_put_block + PUBLIC :: dbcsr_work_create + PUBLIC :: dbcsr_verify_matrix + PUBLIC :: dbcsr_add_work_coordinate + PUBLIC :: dbcsr_get_wms_data_p + PUBLIC :: dbcsr_get_data_p + PUBLIC :: dbcsr_set_work_size + PUBLIC :: dbcsr_finalize + + ! replication + PUBLIC :: dbcsr_replicate_all + PUBLIC :: dbcsr_sum_replicated + PUBLIC :: dbcsr_distribute + + ! misc + PUBLIC :: dbcsr_distribution_get_num_images + PUBLIC :: dbcsr_convert_offsets_to_sizes + PUBLIC :: dbcsr_convert_sizes_to_offsets + PUBLIC :: dbcsr_run_tests + PUBLIC :: dbcsr_test_mm + PUBLIC :: dbcsr_scalar + + ! high level matrix functions + PUBLIC :: dbcsr_norm_frobenius + PUBLIC :: dbcsr_norm_maxabsnorm + PUBLIC :: dbcsr_norm_column + PUBLIC :: dbcsr_hadamard_product + PUBLIC :: dbcsr_func_artanh + PUBLIC :: dbcsr_func_dtanh + PUBLIC :: dbcsr_func_inverse + PUBLIC :: dbcsr_func_tanh + PUBLIC :: dbcsr_print + PUBLIC :: dbcsr_print_block_sum + PUBLIC :: dbcsr_checksum + PUBLIC :: dbcsr_maxabs + PUBLIC :: dbcsr_norm + PUBLIC :: dbcsr_gershgorin_norm + PUBLIC :: dbcsr_frobenius_norm + PUBLIC :: dbcsr_init_random + PUBLIC :: dbcsr_function_of_elements + PUBLIC :: dbcsr_triu + + ! csr conversion + PUBLIC :: dbcsr_csr_type + PUBLIC :: dbcsr_csr_p_type + PUBLIC :: dbcsr_convert_csr_to_dbcsr + PUBLIC :: dbcsr_convert_dbcsr_to_csr + PUBLIC :: dbcsr_csr_create_from_dbcsr + PUBLIC :: dbcsr_csr_destroy + PUBLIC :: dbcsr_csr_create + PUBLIC :: dbcsr_csr_eqrow_floor_dist + PUBLIC :: dbcsr_csr_eqrow_ceil_dist + PUBLIC :: dbcsr_csr_dbcsr_blkrow_dist + PUBLIC :: dbcsr_csr_print_sparsity + PUBLIC :: dbcsr_to_csr_filter + PUBLIC :: dbcsr_csr_write + + ! binary io + PUBLIC :: dbcsr_binary_write + PUBLIC :: dbcsr_binary_read + PUBLIC :: dbcsr_test_binary_io + +END MODULE cp_dbcsr_api diff --git a/src/dft_plus_u.F b/src/dft_plus_u.F index 89e764907e..8596e2fe27 100644 --- a/src/dft_plus_u.F +++ b/src/dft_plus_u.F @@ -26,6 +26,10 @@ MODULE dft_plus_u cite_reference USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_deallocate_matrix, dbcsr_get_block_diag, dbcsr_get_block_p, & + dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, & + dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, dbcsr_set, dbcsr_type USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr,& cp_dbcsr_plus_fm_fm_t,& cp_dbcsr_sm_fm_multiply @@ -45,10 +49,6 @@ MODULE dft_plus_u cp_print_key_should_output,& cp_print_key_unit_nr,& low_print_level - USE dbcsr_api, ONLY: & - dbcsr_deallocate_matrix, dbcsr_get_block_diag, dbcsr_get_block_p, & - dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, & - dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, dbcsr_set, dbcsr_type USE input_constants, ONLY: plus_u_lowdin,& plus_u_mulliken,& plus_u_mulliken_charges diff --git a/src/distribution_methods.F b/src/distribution_methods.F index f02a882e45..537ce2bfb8 100644 --- a/src/distribution_methods.F +++ b/src/distribution_methods.F @@ -24,6 +24,7 @@ MODULE distribution_methods scaled_to_real USE cp_array_utils, ONLY: cp_1d_i_p_type USE cp_blacs_env, ONLY: cp_blacs_env_type + USE cp_dbcsr_api, ONLY: dbcsr_distribution_get_num_images USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_io_unit,& cp_logger_get_default_unit_nr,& @@ -38,7 +39,6 @@ MODULE distribution_methods cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_distribution_get_num_images USE distribution_1d_types, ONLY: distribution_1d_create,& distribution_1d_type USE distribution_2d_types, ONLY: distribution_2d_create,& diff --git a/src/dm_ls_chebyshev.F b/src/dm_ls_chebyshev.F index e622316756..9d0470b6fc 100644 --- a/src/dm_ls_chebyshev.F +++ b/src/dm_ls_chebyshev.F @@ -13,6 +13,10 @@ ! ************************************************************************************************** MODULE dm_ls_chebyshev USE arnoldi_api, ONLY: arnoldi_extremal + USE cp_dbcsr_api, ONLY: & + dbcsr_add, dbcsr_add_on_diag, dbcsr_copy, dbcsr_create, dbcsr_frobenius_norm, & + dbcsr_get_info, dbcsr_get_occupation, dbcsr_multiply, dbcsr_release, dbcsr_scale, & + dbcsr_set, dbcsr_trace, dbcsr_type, dbcsr_type_no_symmetry USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_unit_nr,& cp_logger_type @@ -20,10 +24,6 @@ MODULE dm_ls_chebyshev cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_add_on_diag, dbcsr_copy, dbcsr_create, dbcsr_frobenius_norm, & - dbcsr_get_info, dbcsr_get_occupation, dbcsr_multiply, dbcsr_release, dbcsr_scale, & - dbcsr_set, dbcsr_trace, dbcsr_type, dbcsr_type_no_symmetry USE dm_ls_scf_qs, ONLY: write_matrix_to_cube USE dm_ls_scf_types, ONLY: ls_scf_env_type USE input_section_types, ONLY: section_get_ivals,& diff --git a/src/dm_ls_scf.F b/src/dm_ls_scf.F index b672e65875..86c6f8a9c3 100644 --- a/src/dm_ls_scf.F +++ b/src/dm_ls_scf.F @@ -18,15 +18,15 @@ MODULE dm_ls_scf Kuhne2007,& cite_reference USE cp_control_types, ONLY: dft_control_type - USE cp_external_control, ONLY: external_control - USE cp_log_handling, ONLY: cp_get_default_logger,& - cp_logger_get_default_unit_nr,& - cp_logger_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_binary_read, dbcsr_binary_write, dbcsr_checksum, dbcsr_copy, & dbcsr_create, dbcsr_distribution_type, dbcsr_filter, dbcsr_get_info, dbcsr_get_occupation, & dbcsr_multiply, dbcsr_p_type, dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_type, & dbcsr_type_no_symmetry + USE cp_external_control, ONLY: external_control + USE cp_log_handling, ONLY: cp_get_default_logger,& + cp_logger_get_default_unit_nr,& + cp_logger_type USE dm_ls_chebyshev, ONLY: compute_chebyshev USE dm_ls_scf_curvy, ONLY: deallocate_curvy_data,& dm_ls_curvy_optimization diff --git a/src/dm_ls_scf_create.F b/src/dm_ls_scf_create.F index 2eedc09e50..fcad2d2261 100644 --- a/src/dm_ls_scf_create.F +++ b/src/dm_ls_scf_create.F @@ -22,10 +22,10 @@ MODULE dm_ls_scf_create VandeVondele2012,& cite_reference USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_unit_nr,& cp_logger_type - USE dbcsr_api, ONLY: dbcsr_p_type USE dm_ls_scf_types, ONLY: ls_scf_env_type USE input_constants, ONLY: & ls_cluster_atomic, ls_cluster_molecular, ls_s_inversion_hotelling, ls_s_inversion_none, & diff --git a/src/dm_ls_scf_curvy.F b/src/dm_ls_scf_curvy.F index 7eff9c1bcd..11d939337a 100644 --- a/src/dm_ls_scf_curvy.F +++ b/src/dm_ls_scf_curvy.F @@ -15,13 +15,13 @@ MODULE dm_ls_scf_curvy USE bibliography, ONLY: Shao2003,& cite_reference - USE cp_log_handling, ONLY: cp_get_default_logger,& - cp_logger_get_default_unit_nr,& - cp_logger_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_dot, dbcsr_filter, dbcsr_frobenius_norm, & dbcsr_multiply, dbcsr_norm, dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_transposed, & dbcsr_type, dbcsr_type_no_symmetry + USE cp_log_handling, ONLY: cp_get_default_logger,& + cp_logger_get_default_unit_nr,& + cp_logger_type USE dm_ls_scf_types, ONLY: ls_scf_curvy_type,& ls_scf_env_type USE input_constants, ONLY: ls_scf_line_search_3point,& diff --git a/src/dm_ls_scf_methods.F b/src/dm_ls_scf_methods.F index ed8b17a894..9aaa5554bd 100644 --- a/src/dm_ls_scf_methods.F +++ b/src/dm_ls_scf_methods.F @@ -13,16 +13,16 @@ ! ************************************************************************************************** MODULE dm_ls_scf_methods USE arnoldi_api, ONLY: arnoldi_extremal - USE cp_log_handling, ONLY: cp_get_default_logger,& - cp_logger_get_default_unit_nr,& - cp_logger_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_add_on_diag, dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, dbcsr_dot, & dbcsr_filter, dbcsr_finalize, dbcsr_frobenius_norm, dbcsr_get_data_type, & dbcsr_get_occupation, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, & dbcsr_put_block, dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_trace, dbcsr_type, & dbcsr_type_no_symmetry + USE cp_log_handling, ONLY: cp_get_default_logger,& + cp_logger_get_default_unit_nr,& + cp_logger_type USE dm_ls_scf_qs, ONLY: matrix_qs_to_ls USE dm_ls_scf_types, ONLY: ls_cluster_atomic,& ls_mstruct_type,& diff --git a/src/dm_ls_scf_qs.F b/src/dm_ls_scf_qs.F index da90275a05..d5892f09ba 100644 --- a/src/dm_ls_scf_qs.F +++ b/src/dm_ls_scf_qs.F @@ -15,18 +15,18 @@ MODULE dm_ls_scf_qs USE atomic_kind_types, ONLY: atomic_kind_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: & + 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_8 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_realspace_grid_cube, ONLY: cp_pw_to_cube - USE dbcsr_api, ONLY: & - 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_8 USE dm_ls_scf_types, ONLY: ls_cluster_atomic,& ls_cluster_molecular,& ls_mstruct_type,& diff --git a/src/dm_ls_scf_types.F b/src/dm_ls_scf_types.F index d52486e89d..6e4c5886cf 100644 --- a/src/dm_ls_scf_types.F +++ b/src/dm_ls_scf_types.F @@ -13,7 +13,7 @@ !> \author Joost VandeVondele ! ************************************************************************************************** MODULE dm_ls_scf_types - USE dbcsr_api, ONLY: dbcsr_release,& + USE cp_dbcsr_api, ONLY: dbcsr_release,& dbcsr_type USE input_constants, ONLY: ls_cluster_atomic,& ls_cluster_molecular diff --git a/src/domain_submatrix_methods.F b/src/domain_submatrix_methods.F index 25faeccf32..b268406678 100644 --- a/src/domain_submatrix_methods.F +++ b/src/domain_submatrix_methods.F @@ -13,16 +13,16 @@ ! ************************************************************************************************** MODULE domain_submatrix_methods - USE cp_log_handling, ONLY: cp_get_default_logger,& - cp_logger_get_default_unit_nr,& - cp_logger_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_distribution_get, dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, & dbcsr_get_block_p, dbcsr_get_info, dbcsr_get_matrix_type, dbcsr_get_stored_coordinates, & dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, & dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_nblkcols_total, dbcsr_nblkrows_total, & dbcsr_reserve_block2d, dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, & dbcsr_type_symmetric, dbcsr_work_create + USE cp_log_handling, ONLY: cp_get_default_logger,& + cp_logger_get_default_unit_nr,& + cp_logger_type USE domain_submatrix_types, ONLY: domain_map_type,& domain_submatrix_type,& select_row_col diff --git a/src/ec_efield_local.F b/src/ec_efield_local.F index 7d281fb736..43e1f8211a 100644 --- a/src/ec_efield_local.F +++ b/src/ec_efield_local.F @@ -22,7 +22,7 @@ MODULE ec_efield_local USE cell_types, ONLY: cell_type,& pbc USE cp_control_types, ONLY: dft_control_type - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_copy,& dbcsr_get_block_p,& dbcsr_p_type,& diff --git a/src/ec_env_types.F b/src/ec_env_types.F index 9680139c9d..e3e44bd816 100644 --- a/src/ec_env_types.F +++ b/src/ec_env_types.F @@ -12,8 +12,8 @@ !> \author JGH ! ************************************************************************************************** MODULE ec_env_types + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set - USE dbcsr_api, ONLY: dbcsr_p_type USE dm_ls_scf_types, ONLY: ls_scf_env_type,& ls_scf_release USE hfx_types, ONLY: hfx_release,& diff --git a/src/ec_methods.F b/src/ec_methods.F index 3900464ce3..ab53bdafe2 100644 --- a/src/ec_methods.F +++ b/src/ec_methods.F @@ -15,6 +15,9 @@ MODULE ec_methods USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_init_p,& + dbcsr_type,& + dbcsr_type_no_symmetry USE cp_dbcsr_operations, ONLY: cp_dbcsr_m_by_n_from_row_template USE cp_fm_struct, ONLY: cp_fm_struct_create,& cp_fm_struct_release,& @@ -22,9 +25,6 @@ MODULE ec_methods USE cp_fm_types, ONLY: cp_fm_get_info,& cp_fm_type USE cp_log_handling, ONLY: cp_to_string - USE dbcsr_api, ONLY: dbcsr_init_p,& - dbcsr_type,& - dbcsr_type_no_symmetry USE input_section_types, ONLY: section_vals_type USE kinds, ONLY: dp USE message_passing, ONLY: mp_para_env_type diff --git a/src/ec_orth_solver.F b/src/ec_orth_solver.F index 5e0b9e87bb..d76013228c 100644 --- a/src/ec_orth_solver.F +++ b/src/ec_orth_solver.F @@ -16,14 +16,14 @@ MODULE ec_orth_solver USE admm_types, ONLY: admm_type,& get_admm_env USE cp_control_types, ONLY: dft_control_type - USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& - dbcsr_deallocate_matrix_set - USE cp_external_control, ONLY: external_control - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_add_on_diag, dbcsr_checksum, dbcsr_copy, dbcsr_create, & dbcsr_desymmetrize, dbcsr_dot, dbcsr_filter, dbcsr_finalize, dbcsr_get_info, & dbcsr_multiply, dbcsr_p_type, dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_transposed, & dbcsr_type, dbcsr_type_no_symmetry + USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& + dbcsr_deallocate_matrix_set + USE cp_external_control, ONLY: external_control USE ec_methods, ONLY: create_kernel USE input_constants, ONLY: do_admm_aux_exch_func_none,& kg_tnadd_embed,& diff --git a/src/ed_analysis.F b/src/ed_analysis.F index 112f1cc929..3c4fdcfb63 100644 --- a/src/ed_analysis.F +++ b/src/ed_analysis.F @@ -21,6 +21,10 @@ MODULE ed_analysis USE cell_types, ONLY: cell_type USE core_ae, ONLY: build_erfc USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_distribution_type, dbcsr_dot, dbcsr_get_info, & + dbcsr_p_type, dbcsr_release, dbcsr_reserve_diag_blocks, dbcsr_scale, dbcsr_set, & + dbcsr_type, dbcsr_type_symmetric USE cp_dbcsr_operations, ONLY: cp_dbcsr_plus_fm_fm_t,& cp_dbcsr_sm_fm_multiply USE cp_fm_struct, ONLY: cp_fm_struct_create,& @@ -30,10 +34,6 @@ MODULE ed_analysis cp_fm_create, cp_fm_get_diag, cp_fm_get_element, cp_fm_get_info, cp_fm_get_submatrix, & cp_fm_release, cp_fm_set_all, cp_fm_set_element, cp_fm_set_submatrix, cp_fm_to_fm, & cp_fm_type - USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_distribution_type, dbcsr_dot, dbcsr_get_info, & - dbcsr_p_type, dbcsr_release, dbcsr_reserve_diag_blocks, dbcsr_scale, dbcsr_set, & - dbcsr_type, dbcsr_type_symmetric USE hartree_local_methods, ONLY: Vh_1c_gg_integrals USE hartree_local_types, ONLY: ecoul_1center_type USE hfx_admm_utils, ONLY: tddft_hfx_matrix diff --git a/src/efield_tb_methods.F b/src/efield_tb_methods.F index c8f3d3a0d8..147d6a1664 100644 --- a/src/efield_tb_methods.F +++ b/src/efield_tb_methods.F @@ -15,7 +15,7 @@ MODULE efield_tb_methods USE cell_types, ONLY: cell_type,& pbc USE cp_control_types, ONLY: dft_control_type - USE dbcsr_api, ONLY: dbcsr_get_block_p,& + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& dbcsr_iterator_blocks_left,& dbcsr_iterator_next_block,& dbcsr_iterator_start,& diff --git a/src/efield_utils.F b/src/efield_utils.F index 19476c59ba..a57d5145e5 100644 --- a/src/efield_utils.F +++ b/src/efield_utils.F @@ -16,12 +16,12 @@ MODULE efield_utils pbc USE cp_control_types, ONLY: dft_control_type,& efield_type - USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& - dbcsr_deallocate_matrix_set - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_copy,& dbcsr_p_type,& dbcsr_set + USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& + dbcsr_deallocate_matrix_set USE input_constants, ONLY: constant_env,& custom_env,& gaussian_env,& diff --git a/src/emd/PACKAGE b/src/emd/PACKAGE index 61cab18404..e9af768351 100644 --- a/src/emd/PACKAGE +++ b/src/emd/PACKAGE @@ -12,5 +12,6 @@ "../pw", "../pw_env", "../arnoldi", + "../dbx", ], } diff --git a/src/emd/rt_delta_pulse.F b/src/emd/rt_delta_pulse.F index 30cdfbe10a..f2de247b13 100644 --- a/src/emd/rt_delta_pulse.F +++ b/src/emd/rt_delta_pulse.F @@ -25,6 +25,10 @@ MODULE rt_delta_pulse cp_cfm_type USE cp_control_types, ONLY: dft_control_type,& rtp_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_get_info, & + dbcsr_init_p, dbcsr_p_type, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, & + dbcsr_type_symmetric USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& cp_dbcsr_sm_fm_multiply,& @@ -50,10 +54,6 @@ MODULE rt_delta_pulse USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_type USE cp_output_handling, ONLY: cp_print_key_unit_nr - USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_get_info, & - dbcsr_init_p, dbcsr_p_type, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, & - dbcsr_type_symmetric USE input_section_types, ONLY: section_get_ival,& section_get_lval,& section_vals_get_subs_vals,& diff --git a/src/emd/rt_hfx_utils.F b/src/emd/rt_hfx_utils.F index 8a631887e7..99b16a70af 100644 --- a/src/emd/rt_hfx_utils.F +++ b/src/emd/rt_hfx_utils.F @@ -16,13 +16,13 @@ MODULE rt_hfx_utils USE admm_types, ONLY: get_admm_env,& set_admm_env 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 dbcsr_api, ONLY: dbcsr_create,& + USE cp_dbcsr_api, ONLY: dbcsr_create,& dbcsr_p_type,& dbcsr_set,& dbcsr_type_antisymmetric + 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 kinds, ONLY: dp USE qs_environment_types, ONLY: get_qs_env,& qs_environment_type diff --git a/src/emd/rt_make_propagators.F b/src/emd/rt_make_propagators.F index 635e641821..1dc08363c0 100644 --- a/src/emd/rt_make_propagators.F +++ b/src/emd/rt_make_propagators.F @@ -13,6 +13,12 @@ MODULE rt_make_propagators USE cp_control_types, ONLY: rtp_control_type + USE cp_dbcsr_api, ONLY: dbcsr_copy,& + dbcsr_create,& + dbcsr_deallocate_matrix,& + dbcsr_p_type,& + dbcsr_scale,& + dbcsr_type USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& copy_fm_to_dbcsr,& cp_dbcsr_sm_fm_multiply @@ -21,12 +27,6 @@ MODULE rt_make_propagators cp_fm_release,& cp_fm_to_fm,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_copy,& - dbcsr_create,& - dbcsr_deallocate_matrix,& - dbcsr_p_type,& - dbcsr_scale,& - dbcsr_type USE input_constants, ONLY: do_etrs,& do_pade,& do_taylor diff --git a/src/emd/rt_projection_mo_utils.F b/src/emd/rt_projection_mo_utils.F index 92bf89a3ed..ee87ec4ab7 100644 --- a/src/emd/rt_projection_mo_utils.F +++ b/src/emd/rt_projection_mo_utils.F @@ -13,6 +13,7 @@ MODULE rt_projection_mo_utils USE cp_control_types, ONLY: dft_control_type,& proj_mo_type,& rtp_control_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply USE cp_files, ONLY: close_file,& open_file @@ -34,7 +35,6 @@ MODULE rt_projection_mo_utils cp_print_key_generate_filename,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_p_type USE input_constants, ONLY: proj_mo_ref_scf,& proj_mo_ref_xas_tdp USE input_section_types, ONLY: section_vals_get,& diff --git a/src/emd/rt_propagation_methods.F b/src/emd/rt_propagation_methods.F index 649e132429..c96cfb0d5c 100644 --- a/src/emd/rt_propagation_methods.F +++ b/src/emd/rt_propagation_methods.F @@ -21,6 +21,12 @@ MODULE rt_propagation_methods cp_cfm_type USE cp_control_types, ONLY: dft_control_type,& rtp_control_type + USE cp_dbcsr_api, ONLY: & + 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, dbcsr_type_antisymmetric USE cp_dbcsr_cholesky, ONLY: cp_dbcsr_cholesky_decompose,& cp_dbcsr_cholesky_invert USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply,& @@ -40,12 +46,6 @@ MODULE rt_propagation_methods cp_logger_get_default_unit_nr,& cp_logger_type,& cp_to_string - USE dbcsr_api, ONLY: & - 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, dbcsr_type_antisymmetric USE efield_utils, ONLY: efield_potential_lengh_gauge USE input_constants, ONLY: do_arnoldi,& do_bch,& diff --git a/src/emd/rt_propagation_output.F b/src/emd/rt_propagation_output.F index 175a0b745b..447f5414ff 100644 --- a/src/emd/rt_propagation_output.F +++ b/src/emd/rt_propagation_output.F @@ -13,6 +13,12 @@ MODULE rt_propagation_output USE atomic_kind_types, ONLY: atomic_kind_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: & + 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 cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply,& dbcsr_allocate_matrix_set,& dbcsr_deallocate_matrix_set @@ -36,12 +42,6 @@ MODULE rt_propagation_output cp_print_key_should_output,& cp_print_key_unit_nr USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube - USE dbcsr_api, ONLY: & - 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 efield_utils, ONLY: make_field USE input_constants, ONLY: ehrenfest,& real_time_propagation diff --git a/src/emd/rt_propagation_utils.F b/src/emd/rt_propagation_utils.F index 19fac8484c..34e300fe84 100644 --- a/src/emd/rt_propagation_utils.F +++ b/src/emd/rt_propagation_utils.F @@ -16,6 +16,12 @@ MODULE rt_propagation_utils USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type,& rtp_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_add, dbcsr_binary_read, dbcsr_checksum, dbcsr_copy, dbcsr_copy_into_existing, & + 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 cp_dbcsr_operations, ONLY: cp_dbcsr_plus_fm_fm_t,& dbcsr_deallocate_matrix_set USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale @@ -34,12 +40,6 @@ MODULE rt_propagation_utils cp_print_key_should_output,& cp_print_key_unit_nr USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube - USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_binary_read, dbcsr_checksum, dbcsr_copy, dbcsr_copy_into_existing, & - 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_get_ival,& diff --git a/src/emd/rt_propagator_init.F b/src/emd/rt_propagator_init.F index 0b773d139e..2231231ebe 100644 --- a/src/emd/rt_propagator_init.F +++ b/src/emd/rt_propagator_init.F @@ -14,6 +14,9 @@ MODULE rt_propagator_init USE arnoldi_api, ONLY: arnoldi_extremal USE cp_control_types, ONLY: dft_control_type,& rtp_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_filter, dbcsr_multiply, & + dbcsr_p_type, dbcsr_scale, dbcsr_set, dbcsr_type USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& copy_fm_to_dbcsr,& cp_dbcsr_plus_fm_fm_t @@ -30,9 +33,6 @@ MODULE rt_propagator_init USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_unit_nr,& cp_logger_type - USE dbcsr_api, ONLY: & - dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_filter, dbcsr_multiply, & - dbcsr_p_type, dbcsr_scale, dbcsr_set, dbcsr_type USE input_constants, ONLY: do_arnoldi,& do_bch,& do_cn,& diff --git a/src/energy_corrections.F b/src/energy_corrections.F index 5acc0723b1..7035763346 100644 --- a/src/energy_corrections.F +++ b/src/energy_corrections.F @@ -30,6 +30,11 @@ MODULE energy_corrections USE core_ppnl, ONLY: build_core_ppnl USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, dbcsr_distribution_type, & + dbcsr_dot, dbcsr_filter, dbcsr_get_info, dbcsr_init_p, dbcsr_multiply, dbcsr_p_type, & + dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry, & + dbcsr_type_symmetric 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,& @@ -59,11 +64,6 @@ MODULE energy_corrections USE cp_result_methods, ONLY: cp_results_erase,& put_results USE cp_result_types, ONLY: cp_result_type - USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, dbcsr_distribution_type, & - dbcsr_dot, dbcsr_filter, dbcsr_get_info, dbcsr_init_p, dbcsr_multiply, dbcsr_p_type, & - dbcsr_release, dbcsr_scale, dbcsr_set, 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 dm_ls_scf, ONLY: calculate_w_matrix_ls,& diff --git a/src/environment.F b/src/environment.F index ec79be130b..64e9f36476 100644 --- a/src/environment.F +++ b/src/environment.F @@ -17,6 +17,7 @@ MODULE environment USE bibliography, ONLY: Frigo2005,& Marek2014,& + Solca2024,& cite_reference USE cp2k_info, ONLY: & compile_arch, compile_date, compile_host, compile_revision, cp2k_flags, cp2k_home, & @@ -610,7 +611,7 @@ SUBROUTINE read_global_section(root_section, para_env, globenv) globenv%diag_library = "cuSOLVER" CASE (FM_DIAG_TYPE_DLAF) globenv%diag_library = "DLAF" - ! TODO: Add citation when available + CALL cite_reference(Solca2024) CASE DEFAULT CPABORT("Unknown diagonalization library specified") END SELECT diff --git a/src/et_coupling.F b/src/et_coupling.F index e4a134aa8c..5cc0cf46c4 100644 --- a/src/et_coupling.F +++ b/src/et_coupling.F @@ -12,6 +12,7 @@ ! ************************************************************************************************** MODULE et_coupling USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply,& dbcsr_deallocate_matrix_set USE cp_fm_basic_linalg, ONLY: cp_fm_det,& @@ -29,7 +30,6 @@ MODULE et_coupling cp_to_string USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_p_type USE input_section_types, ONLY: section_vals_get_subs_vals,& section_vals_type USE kinds, ONLY: dp diff --git a/src/et_coupling_proj.F b/src/et_coupling_proj.F index 53b251fe55..69779a5eba 100644 --- a/src/et_coupling_proj.F +++ b/src/et_coupling_proj.F @@ -21,6 +21,7 @@ MODULE et_coupling_proj 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_api, ONLY: dbcsr_p_type USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& cp_dbcsr_sm_fm_multiply USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale @@ -41,7 +42,6 @@ MODULE et_coupling_proj cp_print_key_should_output,& cp_print_key_unit_nr USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube - USE dbcsr_api, ONLY: dbcsr_p_type USE input_section_types, ONLY: section_get_ivals,& section_get_lval,& section_vals_get,& diff --git a/src/et_coupling_types.F b/src/et_coupling_types.F index 90ec28663c..ad34ce39b1 100644 --- a/src/et_coupling_types.F +++ b/src/et_coupling_types.F @@ -11,9 +11,9 @@ ! ************************************************************************************************** MODULE et_coupling_types + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE cp_fm_types, ONLY: cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type USE kinds, ONLY: dp #include "./base/base_uses.f90" diff --git a/src/ex_property_calculation.F b/src/ex_property_calculation.F index b77fed07bf..7f0860cd7e 100644 --- a/src/ex_property_calculation.F +++ b/src/ex_property_calculation.F @@ -17,6 +17,14 @@ MODULE ex_property_calculation USE cell_types, ONLY: cell_type,& pbc USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_add,& + dbcsr_copy,& + dbcsr_create,& + dbcsr_dot,& + dbcsr_p_type,& + dbcsr_release,& + dbcsr_set,& + dbcsr_type USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& dbcsr_deallocate_matrix_set USE cp_log_handling, ONLY: cp_get_default_logger,& @@ -29,14 +37,6 @@ MODULE ex_property_calculation USE cp_result_methods, ONLY: cp_results_erase,& put_results USE cp_result_types, ONLY: cp_result_type - USE dbcsr_api, ONLY: dbcsr_add,& - dbcsr_copy,& - dbcsr_create,& - dbcsr_dot,& - dbcsr_p_type,& - dbcsr_release,& - dbcsr_set,& - dbcsr_type USE distribution_1d_types, ONLY: distribution_1d_type USE input_section_types, ONLY: section_get_ival,& section_get_lval,& diff --git a/src/exstates_types.F b/src/exstates_types.F index c5fb2406a5..ceb0bbe075 100644 --- a/src/exstates_types.F +++ b/src/exstates_types.F @@ -12,10 +12,10 @@ !> \author JGH ! ************************************************************************************************** MODULE exstates_types + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set USE cp_fm_types, ONLY: cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type USE input_constants, ONLY: xc_kernel_method_best USE input_section_types, ONLY: section_vals_type,& section_vals_val_get diff --git a/src/f77_interface.F b/src/f77_interface.F index af9d707305..51618594db 100644 --- a/src/f77_interface.F +++ b/src/f77_interface.F @@ -26,6 +26,8 @@ MODULE f77_interface USE cell_methods, ONLY: init_cell USE cell_types, ONLY: cell_type USE cp2k_info, ONLY: get_runtime_info + USE cp_dbcsr_api, ONLY: dbcsr_finalize_lib,& + dbcsr_init_lib USE cp_dlaf_utils_api, ONLY: cp_dlaf_finalize,& cp_dlaf_initialize USE cp_error_handling, ONLY: cp_error_handling_setup @@ -43,8 +45,6 @@ MODULE f77_interface cp_subsys_set,& cp_subsys_type,& unpack_subsys_particles - USE dbcsr_api, ONLY: dbcsr_finalize_lib,& - dbcsr_init_lib USE dbm_api, ONLY: dbm_library_finalize,& dbm_library_init USE eip_environment, ONLY: eip_init diff --git a/src/gw_communication.F b/src/gw_communication.F index d70dc885a4..f944baba5d 100644 --- a/src/gw_communication.F +++ b/src/gw_communication.F @@ -11,7 +11,7 @@ !> \date 08.2023 ! ************************************************************************************************** MODULE gw_communication - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_copy, dbcsr_create, dbcsr_filter, dbcsr_finalize, dbcsr_get_info, & dbcsr_get_stored_coordinates, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_release, & diff --git a/src/gw_methods.F b/src/gw_methods.F index 64bd738fb2..764d0c2c16 100644 --- a/src/gw_methods.F +++ b/src/gw_methods.F @@ -26,6 +26,11 @@ MODULE gw_methods cp_cfm_to_fm,& cp_cfm_type,& cp_fm_to_cfm + USE cp_dbcsr_api, ONLY: & + dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_filter, & + dbcsr_get_block_p, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & + dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, & + dbcsr_release, dbcsr_reserve_all_blocks, dbcsr_set, dbcsr_type USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& copy_fm_to_dbcsr,& dbcsr_deallocate_matrix_set @@ -41,11 +46,6 @@ MODULE gw_methods USE cp_output_handling, ONLY: cp_p_file,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_filter, & - dbcsr_get_block_p, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & - dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, & - dbcsr_release, dbcsr_reserve_all_blocks, dbcsr_set, dbcsr_type USE dbt_api, ONLY: dbt_clear,& dbt_contract,& dbt_copy,& diff --git a/src/gw_utils.F b/src/gw_utils.F index 8805ee1040..e033038a01 100644 --- a/src/gw_utils.F +++ b/src/gw_utils.F @@ -22,6 +22,8 @@ MODULE gw_utils cp_blacs_env_release,& cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_create,& + dbcsr_p_type USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& dbcsr_allocate_matrix_set,& dbcsr_deallocate_matrix_set @@ -34,8 +36,6 @@ MODULE gw_utils USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_type USE cp_output_handling, ONLY: cp_print_key_generate_filename - USE dbcsr_api, ONLY: dbcsr_create,& - dbcsr_p_type USE dbt_api, ONLY: & dbt_clear, dbt_create, dbt_destroy, dbt_filter, dbt_iterator_blocks_left, & dbt_iterator_next_block, dbt_iterator_start, dbt_iterator_stop, dbt_iterator_type, & diff --git a/src/hfx_admm_utils.F b/src/hfx_admm_utils.F index d2b6997d48..4408be603e 100644 --- a/src/hfx_admm_utils.F +++ b/src/hfx_admm_utils.F @@ -33,6 +33,14 @@ MODULE hfx_admm_utils USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: admm_control_type,& dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_add,& + dbcsr_copy,& + dbcsr_create,& + dbcsr_init_p,& + dbcsr_p_type,& + dbcsr_set,& + dbcsr_type,& + dbcsr_type_no_symmetry USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl USE cp_dbcsr_operations, ONLY: cp_dbcsr_m_by_n_from_row_template,& dbcsr_allocate_matrix_set @@ -47,14 +55,6 @@ MODULE hfx_admm_utils cp_logger_get_default_io_unit,& cp_logger_type,& cp_to_string - USE dbcsr_api, ONLY: dbcsr_add,& - dbcsr_copy,& - dbcsr_create,& - dbcsr_init_p,& - dbcsr_p_type,& - dbcsr_set,& - dbcsr_type,& - dbcsr_type_no_symmetry USE distribution_1d_types, ONLY: distribution_1d_type USE distribution_2d_types, ONLY: distribution_2d_type USE external_potential_types, ONLY: copy_potential diff --git a/src/hfx_communication.F b/src/hfx_communication.F index bffd62c9c1..c32fcbc5ea 100644 --- a/src/hfx_communication.F +++ b/src/hfx_communication.F @@ -15,7 +15,7 @@ MODULE hfx_communication USE atomic_kind_types, ONLY: atomic_kind_type,& get_atomic_kind_set USE cp_control_types, ONLY: dft_control_type - USE dbcsr_api, ONLY: dbcsr_get_block_p,& + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& dbcsr_iterator_blocks_left,& dbcsr_iterator_next_block,& dbcsr_iterator_start,& diff --git a/src/hfx_derivatives.F b/src/hfx_derivatives.F index dd039b7884..db25e18748 100644 --- a/src/hfx_derivatives.F +++ b/src/hfx_derivatives.F @@ -27,9 +27,9 @@ MODULE hfx_derivatives cp_print_key_should_output, & cp_print_key_unit_nr USE message_passing, ONLY: mp_para_env_type - USE dbcsr_api, ONLY: dbcsr_get_matrix_type, & - dbcsr_p_type, & - dbcsr_type_antisymmetric + USE cp_dbcsr_api, ONLY: dbcsr_get_matrix_type, & + dbcsr_p_type, & + dbcsr_type_antisymmetric USE gamma, ONLY: init_md_ftable USE hfx_communication, ONLY: get_full_density USE hfx_compression_methods, ONLY: hfx_add_mult_cache_elements, & diff --git a/src/hfx_energy_potential.F b/src/hfx_energy_potential.F index 9be537d636..117db63ae1 100644 --- a/src/hfx_energy_potential.F +++ b/src/hfx_energy_potential.F @@ -30,11 +30,11 @@ MODULE hfx_energy_potential cp_print_key_should_output, & cp_print_key_unit_nr USE message_passing, ONLY: mp_para_env_type - USE dbcsr_api, ONLY: dbcsr_copy, & - dbcsr_dot, & - dbcsr_get_matrix_type, & - dbcsr_p_type, & - dbcsr_type_antisymmetric + USE cp_dbcsr_api, ONLY: dbcsr_copy, & + dbcsr_dot, & + dbcsr_get_matrix_type, & + dbcsr_p_type, & + dbcsr_type_antisymmetric USE gamma, ONLY: init_md_ftable USE hfx_communication, ONLY: distribute_ks_matrix, & get_atomic_block_maps, & diff --git a/src/hfx_exx.F b/src/hfx_exx.F index 703fc55e32..1ab23e0a99 100644 --- a/src/hfx_exx.F +++ b/src/hfx_exx.F @@ -20,14 +20,7 @@ MODULE hfx_exx admm_type,& get_admm_env USE cp_control_types, ONLY: dft_control_type - USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& - copy_fm_to_dbcsr,& - dbcsr_allocate_matrix_set,& - dbcsr_deallocate_matrix_set - USE cp_log_handling, ONLY: cp_get_default_logger,& - cp_logger_get_default_unit_nr,& - cp_logger_type - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_copy,& dbcsr_create,& dbcsr_p_type,& @@ -35,6 +28,13 @@ MODULE hfx_exx dbcsr_scale,& dbcsr_set,& dbcsr_type + USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& + copy_fm_to_dbcsr,& + dbcsr_allocate_matrix_set,& + dbcsr_deallocate_matrix_set + USE cp_log_handling, ONLY: cp_get_default_logger,& + cp_logger_get_default_unit_nr,& + cp_logger_type USE hfx_admm_utils, ONLY: create_admm_xc_section,& tddft_hfx_matrix USE hfx_derivatives, ONLY: derivatives_four_center diff --git a/src/hfx_pw_methods.F b/src/hfx_pw_methods.F index 4fcb73f27b..359d87f43d 100644 --- a/src/hfx_pw_methods.F +++ b/src/hfx_pw_methods.F @@ -19,6 +19,7 @@ MODULE hfx_pw_methods USE atomic_kind_types, ONLY: atomic_kind_type USE cell_types, ONLY: cell_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_type USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm USE cp_fm_types, ONLY: cp_fm_get_info,& cp_fm_type @@ -26,7 +27,6 @@ MODULE hfx_pw_methods cp_logger_type USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_type USE input_constants, ONLY: do_potential_coulomb,& do_potential_short,& do_potential_truncated diff --git a/src/hfx_ri.F b/src/hfx_ri.F index 481939f782..730f1b2a26 100644 --- a/src/hfx_ri.F +++ b/src/hfx_ri.F @@ -21,6 +21,12 @@ MODULE hfx_ri 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_api, ONLY: & + dbcsr_add, dbcsr_add_on_diag, dbcsr_complete_redistribute, dbcsr_copy, dbcsr_create, & + dbcsr_desymmetrize, dbcsr_distribution_get, dbcsr_distribution_release, & + dbcsr_distribution_type, dbcsr_dot, dbcsr_filter, dbcsr_frobenius_norm, dbcsr_get_info, & + dbcsr_get_num_blocks, dbcsr_multiply, dbcsr_p_type, dbcsr_release, dbcsr_scale, & + dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, dbcsr_type_symmetric USE cp_dbcsr_cholesky, ONLY: cp_dbcsr_cholesky_decompose,& cp_dbcsr_cholesky_invert USE cp_dbcsr_diag, ONLY: cp_dbcsr_power @@ -41,12 +47,6 @@ MODULE hfx_ri cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_add_on_diag, dbcsr_complete_redistribute, dbcsr_copy, dbcsr_create, & - dbcsr_desymmetrize, dbcsr_distribution_get, dbcsr_distribution_release, & - dbcsr_distribution_type, dbcsr_dot, dbcsr_filter, dbcsr_frobenius_norm, dbcsr_get_info, & - dbcsr_get_num_blocks, dbcsr_multiply, dbcsr_p_type, dbcsr_release, dbcsr_scale, & - dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, dbcsr_type_symmetric USE dbt_api, ONLY: & dbt_batched_contract_finalize, dbt_batched_contract_init, dbt_clear, dbt_contract, & dbt_copy, dbt_copy_matrix_to_tensor, dbt_copy_tensor_to_matrix, dbt_create, & diff --git a/src/hfx_ri_kp.F b/src/hfx_ri_kp.F index 91de3791ee..109673b2a1 100644 --- a/src/hfx_ri_kp.F +++ b/src/hfx_ri_kp.F @@ -27,18 +27,18 @@ MODULE hfx_ri_kp cp_blacs_env_release,& cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type - USE cp_dbcsr_cholesky, ONLY: cp_dbcsr_cholesky_decompose,& - cp_dbcsr_cholesky_invert - USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl - USE cp_dbcsr_diag, ONLY: cp_dbcsr_power - USE cp_dbcsr_operations, ONLY: cp_dbcsr_dist2d_to_dist - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_clear, dbcsr_copy, dbcsr_create, dbcsr_distribution_get, & dbcsr_distribution_new, dbcsr_distribution_release, dbcsr_distribution_type, dbcsr_dot, & dbcsr_filter, dbcsr_finalize, 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_p_type, dbcsr_put_block, dbcsr_release, & dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_symmetric + USE cp_dbcsr_cholesky, ONLY: cp_dbcsr_cholesky_decompose,& + cp_dbcsr_cholesky_invert + USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl + USE cp_dbcsr_diag, ONLY: cp_dbcsr_power + USE cp_dbcsr_operations, ONLY: cp_dbcsr_dist2d_to_dist USE dbt_api, ONLY: & dbt_batched_contract_finalize, dbt_batched_contract_init, dbt_clear, dbt_contract, & dbt_copy, dbt_copy_matrix_to_tensor, dbt_copy_tensor_to_matrix, dbt_create, dbt_destroy, & diff --git a/src/hfx_types.F b/src/hfx_types.F index 9c9b1f7ac1..f269c4e107 100644 --- a/src/hfx_types.F +++ b/src/hfx_types.F @@ -29,6 +29,8 @@ MODULE hfx_types scaled_to_real USE cp_array_utils, ONLY: cp_1d_logical_p_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_release,& + dbcsr_type USE cp_files, ONLY: close_file,& file_exists,& open_file @@ -37,8 +39,6 @@ MODULE hfx_types USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr USE cp_units, ONLY: cp_unit_from_cp2k - USE dbcsr_api, ONLY: dbcsr_release,& - dbcsr_type USE dbt_api, ONLY: & dbt_create, dbt_default_distvec, dbt_destroy, dbt_distribution_destroy, & dbt_distribution_new, dbt_distribution_type, dbt_mp_dims_create, dbt_pgrid_create, & diff --git a/src/iao_analysis.F b/src/iao_analysis.F index 864a24e929..3052923e61 100644 --- a/src/iao_analysis.F +++ b/src/iao_analysis.F @@ -30,6 +30,12 @@ MODULE iao_analysis pbc USE cp_array_utils, ONLY: cp_2d_r_p_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_copy, dbcsr_create, 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_replicate_all, dbcsr_reserve_diag_blocks, dbcsr_set, dbcsr_trace, dbcsr_type, & + dbcsr_type_no_symmetry USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& copy_fm_to_dbcsr,& cp_dbcsr_plus_fm_fm_t,& @@ -56,12 +62,6 @@ MODULE iao_analysis USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube - USE dbcsr_api, ONLY: & - dbcsr_copy, dbcsr_create, 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_replicate_all, dbcsr_reserve_diag_blocks, dbcsr_set, dbcsr_trace, dbcsr_type, & - dbcsr_type_no_symmetry USE iao_types, ONLY: iao_env_type USE input_constants, ONLY: do_iaoloc_enone,& do_iaoloc_pm2 diff --git a/src/iterate_matrix.F b/src/iterate_matrix.F index 45181b39d1..8df188e448 100644 --- a/src/iterate_matrix.F +++ b/src/iterate_matrix.F @@ -15,16 +15,16 @@ MODULE iterate_matrix arnoldi_extremal USE bibliography, ONLY: Richters2018,& cite_reference - USE cp_log_handling, ONLY: cp_get_default_logger,& - cp_logger_get_default_unit_nr,& - cp_logger_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_add_on_diag, dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, & dbcsr_distribution_get, dbcsr_distribution_type, dbcsr_filter, dbcsr_frobenius_norm, & dbcsr_gershgorin_norm, dbcsr_get_diag, dbcsr_get_info, dbcsr_get_matrix_type, & dbcsr_get_occupation, dbcsr_multiply, dbcsr_norm, dbcsr_norm_maxabsnorm, dbcsr_p_type, & dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_set_diag, dbcsr_trace, dbcsr_transposed, & dbcsr_type, dbcsr_type_no_symmetry + USE cp_log_handling, ONLY: cp_get_default_logger,& + cp_logger_get_default_unit_nr,& + cp_logger_type USE input_constants, ONLY: ls_scf_submatrix_sign_direct,& ls_scf_submatrix_sign_direct_muadj,& ls_scf_submatrix_sign_direct_muadj_lowmem,& diff --git a/src/kg_correction.F b/src/kg_correction.F index 7cc604563f..19b6a5ffdd 100644 --- a/src/kg_correction.F +++ b/src/kg_correction.F @@ -14,12 +14,12 @@ MODULE kg_correction USE atomic_kind_types, ONLY: atomic_kind_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_add,& + dbcsr_dot,& + dbcsr_p_type USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_unit_nr,& cp_logger_type - USE dbcsr_api, ONLY: dbcsr_add,& - dbcsr_dot,& - dbcsr_p_type USE ec_methods, ONLY: create_kernel USE input_constants, ONLY: kg_tnadd_atomic,& kg_tnadd_embed,& diff --git a/src/kg_environment_types.F b/src/kg_environment_types.F index db9ba5abc8..45b5fc9b4b 100644 --- a/src/kg_environment_types.F +++ b/src/kg_environment_types.F @@ -13,8 +13,8 @@ !> \author Martin Haeufel ! ************************************************************************************************** MODULE kg_environment_types + USE cp_dbcsr_api, ONLY: 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 integration_grid_types, ONLY: deallocate_intgrid,& integration_grid_type diff --git a/src/kg_tnadd_mat.F b/src/kg_tnadd_mat.F index 75e20fd9d4..2d8b28ea44 100644 --- a/src/kg_tnadd_mat.F +++ b/src/kg_tnadd_mat.F @@ -16,10 +16,7 @@ MODULE kg_tnadd_mat get_atomic_kind_set 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 cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& - dbcsr_deallocate_matrix_set - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_create,& dbcsr_distribution_type,& dbcsr_finalize,& @@ -27,6 +24,9 @@ MODULE kg_tnadd_mat dbcsr_p_type,& dbcsr_set,& dbcsr_type_symmetric + 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 external_potential_types, ONLY: get_potential,& local_potential_type USE kg_environment_types, ONLY: kg_environment_type diff --git a/src/kpoint_coulomb_2c.F b/src/kpoint_coulomb_2c.F index c663c9fd73..cb0351aa7e 100644 --- a/src/kpoint_coulomb_2c.F +++ b/src/kpoint_coulomb_2c.F @@ -19,7 +19,7 @@ MODULE kpoint_coulomb_2c USE cell_types, ONLY: cell_type,& get_cell,& pbc - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_create, dbcsr_init_p, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, & dbcsr_release_p, dbcsr_reserve_all_blocks, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry diff --git a/src/kpoint_io.F b/src/kpoint_io.F index 9449dad1fd..03ca41ed5f 100644 --- a/src/kpoint_io.F +++ b/src/kpoint_io.F @@ -15,6 +15,8 @@ MODULE kpoint_io USE atomic_kind_types, ONLY: get_atomic_kind USE basis_set_types, ONLY: get_gto_basis_set,& gto_basis_set_type + USE cp_dbcsr_api, ONLY: dbcsr_get_info,& + dbcsr_p_type USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& copy_fm_to_dbcsr USE cp_files, ONLY: close_file,& @@ -29,8 +31,6 @@ MODULE kpoint_io cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_get_info,& - dbcsr_p_type USE input_section_types, ONLY: section_vals_type USE kinds, ONLY: default_path_length USE kpoint_types, ONLY: get_kpoint_info,& diff --git a/src/kpoint_methods.F b/src/kpoint_methods.F index 26845f6e95..8e3ba7f8d7 100644 --- a/src/kpoint_methods.F +++ b/src/kpoint_methods.F @@ -19,6 +19,12 @@ MODULE kpoint_methods USE cp_blacs_env, ONLY: cp_blacs_env_create,& cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_distribution_get, & + 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_p_type, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, & + dbcsr_type_symmetric USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale @@ -37,12 +43,6 @@ MODULE kpoint_methods print_crys_symmetry,& print_kp_symmetry,& release_csym_type - USE dbcsr_api, ONLY: & - dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_distribution_get, & - 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_p_type, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, & - dbcsr_type_symmetric USE fermi_utils, ONLY: fermikp,& fermikp2 USE input_constants, ONLY: smear_fermi_dirac diff --git a/src/kpoint_transitional.F b/src/kpoint_transitional.F index 5cc4fa740b..afe3789489 100644 --- a/src/kpoint_transitional.F +++ b/src/kpoint_transitional.F @@ -17,8 +17,8 @@ !> \author Ole Schuett ! ************************************************************************************************** MODULE kpoint_transitional + USE cp_dbcsr_api, ONLY: 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/library_tests.F b/src/library_tests.F index 0bc8aedf1f..d3e1becf66 100644 --- a/src/library_tests.F +++ b/src/library_tests.F @@ -26,6 +26,8 @@ MODULE library_tests USE cp_blacs_env, ONLY: cp_blacs_env_create,& cp_blacs_env_release,& cp_blacs_env_type + USE cp_dbcsr_api, ONLY: dbcsr_reset_randmat_seed,& + dbcsr_run_tests USE cp_eri_mme_interface, ONLY: cp_eri_mme_perf_acc_test USE cp_files, ONLY: close_file,& open_file @@ -48,8 +50,6 @@ MODULE library_tests USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr USE cp_realspace_grid_init, ONLY: init_input_type - USE dbcsr_api, ONLY: dbcsr_reset_randmat_seed,& - dbcsr_run_tests USE dbm_tests, ONLY: dbm_run_tests USE fft_tools, ONLY: BWFFT,& FFT_RADIX_CLOSEST,& diff --git a/src/lri_environment_methods.F b/src/lri_environment_methods.F index 49b1a74dd0..1949ab74a0 100644 --- a/src/lri_environment_methods.F +++ b/src/lri_environment_methods.F @@ -23,11 +23,7 @@ MODULE lri_environment_methods USE cell_types, ONLY: cell_type USE core_ppl, ONLY: build_core_ppl_ri USE cp_control_types, ONLY: dft_control_type - 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 dbcsr_api, ONLY: dbcsr_create,& + USE cp_dbcsr_api, ONLY: dbcsr_create,& dbcsr_dot,& dbcsr_get_block_diag,& dbcsr_get_block_p,& @@ -35,6 +31,10 @@ MODULE lri_environment_methods dbcsr_release,& dbcsr_replicate_all,& dbcsr_type + 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 generic_os_integrals, ONLY: int_overlap_aabb_os USE input_constants, ONLY: do_lri_inv,& do_lri_inv_auto,& diff --git a/src/lri_environment_types.F b/src/lri_environment_types.F index 0528d9bf50..462244f363 100644 --- a/src/lri_environment_types.F +++ b/src/lri_environment_types.F @@ -21,8 +21,8 @@ MODULE lri_environment_types USE basis_set_types, ONLY: deallocate_gto_basis_set,& gto_basis_set_p_type,& gto_basis_set_type + USE cp_dbcsr_api, ONLY: 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/lri_forces.F b/src/lri_forces.F index 4d31117c83..ca65b75e9f 100644 --- a/src/lri_forces.F +++ b/src/lri_forces.F @@ -19,7 +19,7 @@ MODULE lri_forces get_atomic_kind,& get_atomic_kind_set USE basis_set_types, ONLY: gto_basis_set_type - USE dbcsr_api, ONLY: dbcsr_get_block_p,& + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& dbcsr_p_type,& dbcsr_type USE kinds, ONLY: dp diff --git a/src/lri_ks_methods.F b/src/lri_ks_methods.F index a08619c050..bc25879209 100644 --- a/src/lri_ks_methods.F +++ b/src/lri_ks_methods.F @@ -15,7 +15,7 @@ MODULE lri_ks_methods USE atomic_kind_types, ONLY: atomic_kind_type,& get_atomic_kind_set - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_add_block_node,& dbcsr_finalize,& dbcsr_get_block_p,& diff --git a/src/lri_optimize_ri_basis.F b/src/lri_optimize_ri_basis.F index 00eb07ae8c..e724f8c08d 100644 --- a/src/lri_optimize_ri_basis.F +++ b/src/lri_optimize_ri_basis.F @@ -20,6 +20,9 @@ MODULE lri_optimize_ri_basis gto_basis_set_type,& init_orb_basis_set USE cell_types, ONLY: cell_type + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& + dbcsr_p_type,& + dbcsr_type USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_type USE cp_output_handling, ONLY: cp_p_file,& @@ -27,9 +30,6 @@ MODULE lri_optimize_ri_basis cp_print_key_generate_filename,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_get_block_p,& - dbcsr_p_type,& - dbcsr_type USE generic_os_integrals, ONLY: int_overlap_aabb_os USE input_constants, ONLY: do_lri_opt_all,& do_lri_opt_coeff,& diff --git a/src/ls_matrix_exp.F b/src/ls_matrix_exp.F index 45309bbdbc..4d9150d274 100644 --- a/src/ls_matrix_exp.F +++ b/src/ls_matrix_exp.F @@ -13,11 +13,11 @@ MODULE ls_matrix_exp - USE cp_log_handling, ONLY: cp_logger_get_default_io_unit - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_add_on_diag, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, & dbcsr_filter, dbcsr_frobenius_norm, dbcsr_multiply, dbcsr_p_type, dbcsr_scale, dbcsr_set, & dbcsr_transposed, dbcsr_type, dbcsr_type_complex_8 + USE cp_log_handling, ONLY: cp_logger_get_default_io_unit USE kinds, ONLY: dp #include "./base/base_uses.f90" diff --git a/src/mao_basis.F b/src/mao_basis.F index b9b3b991f5..12ccebf9b9 100644 --- a/src/mao_basis.F +++ b/src/mao_basis.F @@ -17,13 +17,13 @@ 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 cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& - dbcsr_deallocate_matrix_set - USE dbcsr_api, ONLY: dbcsr_create,& + USE cp_dbcsr_api, ONLY: dbcsr_create,& dbcsr_distribution_type,& dbcsr_p_type,& dbcsr_reserve_diag_blocks,& dbcsr_type_no_symmetry + USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& + dbcsr_deallocate_matrix_set USE kinds, ONLY: dp USE mao_methods, ONLY: mao_build_q USE mao_optimizer, ONLY: mao_optimize diff --git a/src/mao_methods.F b/src/mao_methods.F index 0bce755ce1..0522c590a9 100644 --- a/src/mao_methods.F +++ b/src/mao_methods.F @@ -21,6 +21,12 @@ MODULE mao_methods gto_basis_set_type,& write_gto_basis_set USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_create, dbcsr_desymmetrize, dbcsr_distribution_type, dbcsr_dot, 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_type, & + dbcsr_type_no_symmetry 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,& @@ -32,12 +38,6 @@ MODULE mao_methods USE cp_fm_types, ONLY: cp_fm_create,& cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: & - dbcsr_create, dbcsr_desymmetrize, dbcsr_distribution_type, dbcsr_dot, 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_type, & - dbcsr_type_no_symmetry USE input_constants, ONLY: mao_basis_ext,& mao_basis_orb,& mao_basis_prim diff --git a/src/mao_optimizer.F b/src/mao_optimizer.F index a2d26296d2..b71977a3c6 100644 --- a/src/mao_optimizer.F +++ b/src/mao_optimizer.F @@ -13,12 +13,12 @@ !> \author JGH ! ************************************************************************************************** MODULE mao_optimizer - USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& - dbcsr_deallocate_matrix_set - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & 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 cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& + dbcsr_deallocate_matrix_set USE kinds, ONLY: dp USE mao_methods, ONLY: mao_function,& mao_function_gradient,& diff --git a/src/mao_wfn_analysis.F b/src/mao_wfn_analysis.F index baf700151d..61a6db6f8f 100644 --- a/src/mao_wfn_analysis.F +++ b/src/mao_wfn_analysis.F @@ -20,17 +20,17 @@ MODULE mao_wfn_analysis cite_reference USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type - 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 dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, dbcsr_distribution_type, dbcsr_dot, & 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_type, dbcsr_type_no_symmetry, dbcsr_type_symmetric + 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 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 f304370c30..5da1b65859 100644 --- a/src/minbas_methods.F +++ b/src/minbas_methods.F @@ -14,6 +14,11 @@ MODULE minbas_methods USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: & + 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 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& copy_fm_to_dbcsr,& dbcsr_allocate_matrix_set,& @@ -29,11 +34,6 @@ MODULE minbas_methods cp_fm_release,& cp_fm_to_fm_submat,& cp_fm_type - USE dbcsr_api, ONLY: & - 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 USE kinds, ONLY: dp USE lapack, ONLY: lapack_ssyev USE mao_basis, ONLY: mao_generate_basis diff --git a/src/minbas_wfn_analysis.F b/src/minbas_wfn_analysis.F index 14e80dc11b..8d674403fa 100644 --- a/src/minbas_wfn_analysis.F +++ b/src/minbas_wfn_analysis.F @@ -20,6 +20,12 @@ MODULE minbas_wfn_analysis 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_api, ONLY: & + dbcsr_copy, dbcsr_create, dbcsr_distribution_type, dbcsr_dot, 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_type, dbcsr_type_no_symmetry, & + dbcsr_type_symmetric USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& cp_dbcsr_plus_fm_fm_t,& cp_dbcsr_sm_fm_multiply,& @@ -39,12 +45,6 @@ MODULE minbas_wfn_analysis USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube - USE dbcsr_api, ONLY: & - dbcsr_copy, dbcsr_create, dbcsr_distribution_type, dbcsr_dot, 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_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/mixed_cdft_methods.F b/src/mixed_cdft_methods.F index 4ebf76d103..011cce64ac 100644 --- a/src/mixed_cdft_methods.F +++ b/src/mixed_cdft_methods.F @@ -21,6 +21,9 @@ MODULE mixed_cdft_methods cp_1d_r_p_type,& cp_2d_r_p_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_init_p, dbcsr_p_type, dbcsr_release, & + dbcsr_release_p, dbcsr_scale, dbcsr_type USE cp_dbcsr_diag, ONLY: cp_dbcsr_syevd USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale,& @@ -45,9 +48,6 @@ MODULE mixed_cdft_methods USE cp_subsys_types, ONLY: cp_subsys_get,& cp_subsys_type USE cp_units, ONLY: cp_unit_from_cp2k - USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_init_p, dbcsr_p_type, dbcsr_release, & - dbcsr_release_p, dbcsr_scale, dbcsr_type USE force_env_types, ONLY: force_env_get,& force_env_type,& use_qmmm,& diff --git a/src/mixed_cdft_types.F b/src/mixed_cdft_types.F index 3da845526c..3b7b687b9d 100644 --- a/src/mixed_cdft_types.F +++ b/src/mixed_cdft_types.F @@ -15,13 +15,13 @@ MODULE mixed_cdft_types USE cp_array_utils, ONLY: cp_1d_r_p_type USE cp_blacs_env, ONLY: cp_blacs_env_release,& cp_blacs_env_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type,& + dbcsr_release_p,& + dbcsr_type USE cp_fm_types, ONLY: cp_fm_release,& cp_fm_type USE cp_log_handling, ONLY: cp_logger_p_type,& cp_logger_release - USE dbcsr_api, ONLY: dbcsr_p_type,& - dbcsr_release_p,& - dbcsr_type USE kinds, ONLY: dp USE pw_env_types, ONLY: pw_env_release,& pw_env_type diff --git a/src/mixed_cdft_utils.F b/src/mixed_cdft_utils.F index d772564cb1..9aedb3368f 100644 --- a/src/mixed_cdft_utils.F +++ b/src/mixed_cdft_utils.F @@ -20,6 +20,13 @@ MODULE mixed_cdft_utils USE cp_blacs_env, ONLY: cp_blacs_env_create,& cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_desymmetrize,& + dbcsr_get_info,& + dbcsr_init_p,& + dbcsr_p_type,& + dbcsr_release,& + dbcsr_release_p,& + dbcsr_type USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& copy_fm_to_dbcsr_bc USE cp_files, ONLY: open_file @@ -45,13 +52,6 @@ MODULE mixed_cdft_utils USE cube_utils, ONLY: init_cube_info,& return_cube_max_iradius USE d3_poly, ONLY: init_d3_poly_module - USE dbcsr_api, ONLY: dbcsr_desymmetrize,& - dbcsr_get_info,& - dbcsr_init_p,& - dbcsr_p_type,& - dbcsr_release,& - dbcsr_release_p,& - dbcsr_type USE force_env_types, ONLY: force_env_get,& force_env_type,& multiple_fe_list diff --git a/src/molecular_moments.F b/src/molecular_moments.F index 637fafc628..b840b846dd 100644 --- a/src/molecular_moments.F +++ b/src/molecular_moments.F @@ -14,6 +14,10 @@ MODULE molecular_moments USE cell_types, ONLY: cell_type,& pbc USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_copy,& + dbcsr_deallocate_matrix,& + dbcsr_p_type,& + dbcsr_set USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply USE cp_fm_basic_linalg, ONLY: cp_fm_schur_product USE cp_fm_struct, ONLY: cp_fm_struct_create,& @@ -28,10 +32,6 @@ MODULE molecular_moments cp_logger_type USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_copy,& - dbcsr_deallocate_matrix,& - dbcsr_p_type,& - dbcsr_set USE distribution_1d_types, ONLY: distribution_1d_type USE input_constants, ONLY: use_mom_ref_com USE input_section_types, ONLY: section_vals_type,& diff --git a/src/molecular_states.F b/src/molecular_states.F index 16e2de5cdc..50f1a324a7 100644 --- a/src/molecular_states.F +++ b/src/molecular_states.F @@ -15,6 +15,7 @@ MODULE molecular_states cite_reference USE cell_types, ONLY: cell_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_type USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply USE cp_fm_diag, ONLY: choose_eigv_solver USE cp_fm_struct, ONLY: cp_fm_struct_create,& @@ -34,7 +35,6 @@ MODULE molecular_states cp_print_key_should_output,& cp_print_key_unit_nr USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube - USE dbcsr_api, ONLY: dbcsr_type USE input_section_types, ONLY: section_get_ivals,& section_vals_type,& section_vals_val_get diff --git a/src/motion/PACKAGE b/src/motion/PACKAGE index 9adf4f0ee2..0f9974930c 100644 --- a/src/motion/PACKAGE +++ b/src/motion/PACKAGE @@ -7,6 +7,7 @@ "../mpiwrap", "../input", "../fm", + "../dbx", "../subsys", "../emd", "thermostat", diff --git a/src/motion/rt_propagation.F b/src/motion/rt_propagation.F index 3c24a40033..2501102016 100644 --- a/src/motion/rt_propagation.F +++ b/src/motion/rt_propagation.F @@ -15,6 +15,8 @@ MODULE rt_propagation cite_reference USE cp_control_types, ONLY: dft_control_type,& rtp_control_type + USE cp_dbcsr_api, ONLY: dbcsr_copy,& + dbcsr_p_type USE cp_external_control, ONLY: external_control USE cp_fm_types, ONLY: cp_fm_set_all,& cp_fm_to_fm,& @@ -26,8 +28,6 @@ MODULE rt_propagation cp_iterate,& cp_print_key_unit_nr,& cp_rm_iter_level - USE dbcsr_api, ONLY: dbcsr_copy,& - dbcsr_p_type USE efield_utils, ONLY: calculate_ecore_efield USE force_env_methods, ONLY: force_env_calc_energy_force USE force_env_types, ONLY: force_env_get,& diff --git a/src/mp2.F b/src/mp2.F index 178289f725..f20b80e04f 100644 --- a/src/mp2.F +++ b/src/mp2.F @@ -23,6 +23,8 @@ MODULE mp2 cite_reference USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_get_info,& + dbcsr_p_type USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm USE cp_fm_basic_linalg, ONLY: cp_fm_triangular_invert USE cp_fm_cholesky, ONLY: cp_fm_cholesky_decompose @@ -40,8 +42,6 @@ MODULE mp2 cp_logger_type USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_get_info,& - dbcsr_p_type USE hfx_exx, ONLY: calculate_exx USE hfx_types, ONLY: & alloc_containers, dealloc_containers, hfx_basis_info_type, hfx_basis_type, & diff --git a/src/mp2_cphf.F b/src/mp2_cphf.F index c9e5f2330f..0bd934b4e9 100644 --- a/src/mp2_cphf.F +++ b/src/mp2_cphf.F @@ -22,6 +22,12 @@ MODULE mp2_cphf USE core_ppnl, ONLY: build_core_ppnl USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_add,& + dbcsr_copy,& + dbcsr_p_type,& + dbcsr_release,& + dbcsr_scale,& + dbcsr_set USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& cp_dbcsr_plus_fm_fm_t,& dbcsr_allocate_matrix_set,& @@ -41,12 +47,6 @@ MODULE mp2_cphf cp_logger_type USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_add,& - dbcsr_copy,& - dbcsr_p_type,& - dbcsr_release,& - dbcsr_scale,& - dbcsr_set USE hfx_admm_utils, ONLY: tddft_hfx_matrix USE hfx_derivatives, ONLY: derivatives_four_center USE hfx_exx, ONLY: add_exx_to_rhs diff --git a/src/mp2_eri.F b/src/mp2_eri.F index b946f4aa87..d518bcd1cb 100644 --- a/src/mp2_eri.F +++ b/src/mp2_eri.F @@ -28,8 +28,8 @@ MODULE mp2_eri cp_eri_mme_param, & cp_eri_mme_set_params USE message_passing, ONLY: mp_para_env_type - USE dbcsr_api, ONLY: dbcsr_get_block_p, & - dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p, & + dbcsr_p_type USE eri_mme_integrate, ONLY: eri_mme_2c_integrate, & eri_mme_3c_integrate USE eri_mme_test, ONLY: eri_mme_2c_perf_acc_test, & diff --git a/src/mp2_eri_gpw.F b/src/mp2_eri_gpw.F index 920e1304d1..23ab1b712d 100644 --- a/src/mp2_eri_gpw.F +++ b/src/mp2_eri_gpw.F @@ -17,9 +17,9 @@ MODULE mp2_eri_gpw USE cell_types, ONLY: cell_type,& pbc USE cp_control_types, ONLY: dft_control_type - USE cp_fm_types, ONLY: cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type,& + USE cp_dbcsr_api, ONLY: dbcsr_p_type,& dbcsr_set + USE cp_fm_types, ONLY: cp_fm_type USE gaussian_gridlevels, ONLY: gaussian_gridlevel USE input_constants, ONLY: do_potential_coulomb,& do_potential_id,& diff --git a/src/mp2_gpw.F b/src/mp2_gpw.F index 6c8d1de9c0..8c90b2d7d9 100644 --- a/src/mp2_gpw.F +++ b/src/mp2_gpw.F @@ -23,6 +23,12 @@ MODULE mp2_gpw cp_blacs_env_release,& cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_clear_mempools, dbcsr_copy, dbcsr_create, dbcsr_distribution_release, & + dbcsr_distribution_type, dbcsr_filter, dbcsr_init_p, dbcsr_iterator_blocks_left, & + dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, & + dbcsr_p_type, dbcsr_release, dbcsr_reserve_all_blocks, dbcsr_type, dbcsr_type_no_symmetry, & + dbcsr_type_real_default, dbcsr_type_symmetric USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl USE cp_dbcsr_operations, ONLY: cp_dbcsr_dist2d_to_dist,& cp_dbcsr_m_by_n_from_row_template @@ -33,12 +39,6 @@ MODULE mp2_gpw cp_add_default_logger, cp_get_default_logger, cp_logger_create, & cp_logger_get_default_unit_nr, cp_logger_release, cp_logger_set, cp_logger_type, & cp_rm_default_logger, cp_to_string - USE dbcsr_api, ONLY: & - dbcsr_clear_mempools, dbcsr_copy, dbcsr_create, dbcsr_distribution_release, & - dbcsr_distribution_type, dbcsr_filter, dbcsr_init_p, dbcsr_iterator_blocks_left, & - dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, & - dbcsr_p_type, dbcsr_release, dbcsr_reserve_all_blocks, dbcsr_type, dbcsr_type_no_symmetry, & - dbcsr_type_real_default, dbcsr_type_symmetric USE dbt_api, ONLY: dbt_type USE distribution_1d_types, ONLY: distribution_1d_release,& distribution_1d_type diff --git a/src/mp2_gpw_method.F b/src/mp2_gpw_method.F index 5dc66c8cfc..b8d661759e 100644 --- a/src/mp2_gpw_method.F +++ b/src/mp2_gpw_method.F @@ -15,6 +15,10 @@ MODULE mp2_gpw_method 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_api, ONLY: & + 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_set, dbcsr_type, dbcsr_type_no_symmetry USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& cp_dbcsr_m_by_n_from_template USE cp_fm_struct, ONLY: cp_fm_struct_create,& @@ -24,10 +28,6 @@ MODULE mp2_gpw_method cp_fm_get_info,& cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: & - 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_set, dbcsr_type, dbcsr_type_no_symmetry USE group_dist_types, ONLY: create_group_dist,& get_group_dist,& group_dist_d1_type,& diff --git a/src/mp2_integrals.F b/src/mp2_integrals.F index 237b71535b..88e26853b7 100644 --- a/src/mp2_integrals.F +++ b/src/mp2_integrals.F @@ -23,6 +23,9 @@ MODULE mp2_integrals get_cell USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_copy, dbcsr_create, dbcsr_get_info, dbcsr_multiply, dbcsr_p_type, dbcsr_release, & + dbcsr_release_p, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& cp_dbcsr_m_by_n_from_template USE cp_eri_mme_interface, ONLY: cp_eri_mme_param,& @@ -36,9 +39,6 @@ MODULE mp2_integrals cp_fm_type USE cp_log_handling, ONLY: cp_to_string USE cp_units, ONLY: cp_unit_from_cp2k - USE dbcsr_api, ONLY: & - dbcsr_copy, dbcsr_create, dbcsr_get_info, dbcsr_multiply, dbcsr_p_type, dbcsr_release, & - dbcsr_release_p, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry USE dbt_api, ONLY: & dbt_clear, dbt_contract, dbt_copy, dbt_create, dbt_destroy, dbt_distribution_destroy, & dbt_distribution_new, dbt_distribution_type, dbt_filter, dbt_get_block, dbt_get_info, & diff --git a/src/mp2_ri_2c.F b/src/mp2_ri_2c.F index 28944d9f11..7fa281e162 100644 --- a/src/mp2_ri_2c.F +++ b/src/mp2_ri_2c.F @@ -29,6 +29,11 @@ MODULE mp2_ri_2c cp_cfm_to_fm,& cp_cfm_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_desymmetrize, & + dbcsr_distribution_release, dbcsr_distribution_type, dbcsr_p_type, dbcsr_release, & + dbcsr_reserve_all_blocks, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, & + dbcsr_type_no_symmetry, dbcsr_type_symmetric USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& cp_dbcsr_dist2d_to_dist,& @@ -52,11 +57,6 @@ MODULE mp2_ri_2c cp_fm_set_all,& cp_fm_to_fm,& cp_fm_type - USE dbcsr_api, ONLY: & - dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_desymmetrize, & - dbcsr_distribution_release, dbcsr_distribution_type, dbcsr_p_type, dbcsr_release, & - dbcsr_reserve_all_blocks, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, & - dbcsr_type_no_symmetry, dbcsr_type_symmetric USE distribution_2d_types, ONLY: distribution_2d_type USE group_dist_types, ONLY: create_group_dist,& get_group_dist,& diff --git a/src/mp2_ri_grad.F b/src/mp2_ri_grad.F index 76431f19ce..8d11b28b5b 100644 --- a/src/mp2_ri_grad.F +++ b/src/mp2_ri_grad.F @@ -16,6 +16,10 @@ MODULE mp2_ri_grad 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_api, ONLY: & + 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 cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& dbcsr_deallocate_matrix_set USE cp_eri_mme_interface, ONLY: cp_eri_mme_param @@ -25,10 +29,6 @@ MODULE mp2_ri_grad USE cp_fm_types, ONLY: & cp_fm_create, cp_fm_get_info, cp_fm_indxg2l, cp_fm_indxg2p, cp_fm_indxl2g, cp_fm_release, & cp_fm_set_all, cp_fm_to_fm_submat, cp_fm_type - USE dbcsr_api, ONLY: & - 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 input_constants, ONLY: do_eri_gpw,& do_eri_mme,& ri_mp2_laplace,& diff --git a/src/mp2_ri_grad_util.F b/src/mp2_ri_grad_util.F index 430936e800..47cca499bb 100644 --- a/src/mp2_ri_grad_util.F +++ b/src/mp2_ri_grad_util.F @@ -15,6 +15,9 @@ MODULE mp2_ri_grad_util USE cp_blacs_env, ONLY: cp_blacs_env_create,& cp_blacs_env_release,& cp_blacs_env_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type,& + dbcsr_type,& + dbcsr_type_no_symmetry USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr,& cp_dbcsr_m_by_n_from_template USE cp_fm_basic_linalg, ONLY: cp_fm_geadd @@ -25,9 +28,6 @@ MODULE mp2_ri_grad_util USE cp_fm_types, ONLY: & cp_fm_create, cp_fm_get_info, cp_fm_indxg2l, cp_fm_indxg2p, cp_fm_indxl2g, cp_fm_release, & cp_fm_set_all, cp_fm_to_fm, cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type,& - dbcsr_type,& - dbcsr_type_no_symmetry USE group_dist_types, ONLY: create_group_dist,& get_group_dist,& group_dist_d1_type,& diff --git a/src/mp2_types.F b/src/mp2_types.F index d581780a3d..a667c4e230 100644 --- a/src/mp2_types.F +++ b/src/mp2_types.F @@ -12,11 +12,11 @@ !> \author MDB ! ************************************************************************************************** MODULE mp2_types + USE cp_dbcsr_api, ONLY: dbcsr_p_type,& + dbcsr_type USE cp_eri_mme_interface, ONLY: cp_eri_mme_finalize,& cp_eri_mme_param USE cp_fm_types, ONLY: cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type,& - dbcsr_type USE hfx_types, ONLY: hfx_release,& hfx_type,& pair_list_element_type diff --git a/src/mscfg_methods.F b/src/mscfg_methods.F index 32cdec5da0..6c7db863e2 100644 --- a/src/mscfg_methods.F +++ b/src/mscfg_methods.F @@ -19,6 +19,9 @@ MODULE mscfg_methods USE almo_scf_types, ONLY: almo_scf_env_type USE atomic_kind_types, ONLY: get_atomic_kind USE cell_types, ONLY: cell_type + USE cp_dbcsr_api, ONLY: dbcsr_copy,& + dbcsr_create,& + dbcsr_type_no_symmetry USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_unit_nr,& @@ -27,9 +30,6 @@ MODULE mscfg_methods USE cp_subsys_types, ONLY: cp_subsys_get,& cp_subsys_release,& cp_subsys_type - USE dbcsr_api, ONLY: dbcsr_copy,& - dbcsr_create,& - dbcsr_type_no_symmetry USE force_env_types, ONLY: force_env_get,& force_env_type USE global_types, ONLY: global_environment_type diff --git a/src/mscfg_types.F b/src/mscfg_types.F index cd8896396a..aa1f5610c3 100644 --- a/src/mscfg_types.F +++ b/src/mscfg_types.F @@ -12,7 +12,7 @@ !> \author Rustam Z Khaliullin ! ************************************************************************************************** MODULE mscfg_types - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_complete_redistribute, dbcsr_create, dbcsr_distribution_get, & dbcsr_distribution_new, dbcsr_distribution_release, dbcsr_distribution_type, & dbcsr_finalize, dbcsr_get_info, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & diff --git a/src/mulliken.F b/src/mulliken.F index 78b7bbc4ca..d711fb35b5 100644 --- a/src/mulliken.F +++ b/src/mulliken.F @@ -13,7 +13,7 @@ MODULE mulliken USE atomic_charges, ONLY: print_atomic_charges USE cp_control_types, ONLY: mulliken_restraint_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & 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_p_type, dbcsr_type USE kinds, ONLY: dp diff --git a/src/negf_env_types.F b/src/negf_env_types.F index 6305e1cf7d..4e0c391271 100644 --- a/src/negf_env_types.F +++ b/src/negf_env_types.F @@ -13,18 +13,18 @@ MODULE negf_env_types real_to_scaled USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_copy,& + dbcsr_deallocate_matrix,& + dbcsr_init_p,& + dbcsr_p_type,& + dbcsr_set,& + dbcsr_type USE cp_fm_struct, ONLY: cp_fm_struct_create,& cp_fm_struct_release,& cp_fm_struct_type USE cp_fm_types, ONLY: cp_fm_create,& cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_copy,& - dbcsr_deallocate_matrix,& - dbcsr_init_p,& - dbcsr_p_type,& - dbcsr_set,& - dbcsr_type USE force_env_types, ONLY: force_env_get,& force_env_p_type,& force_env_type,& diff --git a/src/negf_matrix_utils.F b/src/negf_matrix_utils.F index cadde95e79..b26a47f6dc 100644 --- a/src/negf_matrix_utils.F +++ b/src/negf_matrix_utils.F @@ -10,14 +10,14 @@ ! ************************************************************************************************** MODULE negf_matrix_utils + USE cp_dbcsr_api, ONLY: & + dbcsr_add, dbcsr_copy, dbcsr_deallocate_matrix, dbcsr_get_block_p, dbcsr_get_info, & + dbcsr_init_p, dbcsr_p_type, dbcsr_set, dbcsr_type USE cp_fm_basic_linalg, ONLY: cp_fm_scale_and_add USE cp_fm_types, ONLY: cp_fm_get_info,& cp_fm_get_submatrix,& cp_fm_set_submatrix,& cp_fm_type - USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_copy, dbcsr_deallocate_matrix, dbcsr_get_block_p, dbcsr_get_info, & - dbcsr_init_p, dbcsr_p_type, dbcsr_set, dbcsr_type USE kinds, ONLY: dp USE message_passing, ONLY: mp_comm_type,& mp_para_env_type,& diff --git a/src/negf_methods.F b/src/negf_methods.F index 98ce684e7f..207b878b00 100644 --- a/src/negf_methods.F +++ b/src/negf_methods.F @@ -22,6 +22,11 @@ MODULE negf_methods cp_cfm_finish_copy_general, cp_cfm_get_info, cp_cfm_get_submatrix, cp_cfm_release, & 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_api, ONLY: dbcsr_copy,& + dbcsr_deallocate_matrix,& + dbcsr_dot,& + dbcsr_init_p,& + dbcsr_p_type USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set USE cp_fm_basic_linalg, ONLY: cp_fm_scale,& cp_fm_scale_and_add,& @@ -46,11 +51,6 @@ MODULE negf_methods debug_print_level,& high_print_level USE cp_subsys_types, ONLY: cp_subsys_type - USE dbcsr_api, ONLY: dbcsr_copy,& - dbcsr_deallocate_matrix,& - dbcsr_dot,& - dbcsr_init_p,& - dbcsr_p_type USE force_env_types, ONLY: force_env_get,& force_env_p_type,& force_env_type diff --git a/src/optbas_fenv_manipulation.F b/src/optbas_fenv_manipulation.F index 6eee8dc399..59568ba04b 100644 --- a/src/optbas_fenv_manipulation.F +++ b/src/optbas_fenv_manipulation.F @@ -12,6 +12,9 @@ MODULE optbas_fenv_manipulation init_orb_basis_set USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_get_info,& + dbcsr_p_type,& + dbcsr_type USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm USE cp_fm_basic_linalg, ONLY: cp_fm_upper_to_full USE cp_fm_cholesky, ONLY: cp_fm_cholesky_decompose,& @@ -25,9 +28,6 @@ MODULE optbas_fenv_manipulation cp_fm_type USE cp_log_handling, ONLY: cp_to_string USE cp_output_handling, ONLY: debug_print_level - USE dbcsr_api, ONLY: dbcsr_get_info,& - dbcsr_p_type,& - dbcsr_type USE input_section_types, ONLY: section_vals_get,& section_vals_get_subs_vals,& section_vals_type,& diff --git a/src/optbas_opt_utils.F b/src/optbas_opt_utils.F index e598562369..2892393f86 100644 --- a/src/optbas_opt_utils.F +++ b/src/optbas_opt_utils.F @@ -11,6 +11,14 @@ MODULE optbas_opt_utils gto_basis_set_type USE cell_types, ONLY: cell_type USE cp_blacs_env, ONLY: cp_blacs_env_type + USE cp_dbcsr_api, ONLY: dbcsr_create,& + dbcsr_distribution_type,& + dbcsr_get_info,& + dbcsr_p_type,& + dbcsr_release,& + dbcsr_transposed,& + dbcsr_type,& + dbcsr_type_no_symmetry USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& cp_dbcsr_sm_fm_multiply USE cp_fm_basic_linalg, ONLY: cp_fm_invert,& @@ -23,14 +31,6 @@ MODULE optbas_opt_utils cp_fm_get_info,& cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_create,& - dbcsr_distribution_type,& - dbcsr_get_info,& - dbcsr_p_type,& - dbcsr_release,& - dbcsr_transposed,& - dbcsr_type,& - dbcsr_type_no_symmetry USE distribution_1d_types, ONLY: distribution_1d_type USE distribution_2d_types, ONLY: distribution_2d_type USE input_section_types, ONLY: section_vals_val_get diff --git a/src/optimize_basis.F b/src/optimize_basis.F index c5a654399b..de72baa64d 100644 --- a/src/optimize_basis.F +++ b/src/optimize_basis.F @@ -6,6 +6,7 @@ !--------------------------------------------------------------------------------------------------! MODULE optimize_basis USE cp_blacs_env, ONLY: cp_blacs_env_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set USE cp_fm_struct, ONLY: cp_fm_struct_create,& cp_fm_struct_release,& @@ -15,7 +16,6 @@ MODULE optimize_basis USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_unit_nr,& cp_logger_type - USE dbcsr_api, ONLY: dbcsr_p_type USE f77_interface, ONLY: create_force_env,& destroy_force_env,& f_env_add_defaults,& diff --git a/src/optimize_dmfet_potential.F b/src/optimize_dmfet_potential.F index 3635ad13bd..4e93c53393 100644 --- a/src/optimize_dmfet_potential.F +++ b/src/optimize_dmfet_potential.F @@ -10,6 +10,14 @@ MODULE optimize_dmfet_potential cp_blacs_env_release,& cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_create,& + dbcsr_init_p,& + dbcsr_multiply,& + dbcsr_p_type,& + dbcsr_release,& + dbcsr_trace,& + dbcsr_type,& + dbcsr_type_no_symmetry USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr USE cp_fm_struct, ONLY: cp_fm_struct_create,& cp_fm_struct_release,& @@ -20,14 +28,6 @@ MODULE optimize_dmfet_potential cp_fm_release,& cp_fm_set_all,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_create,& - dbcsr_init_p,& - dbcsr_multiply,& - dbcsr_p_type,& - dbcsr_release,& - dbcsr_trace,& - dbcsr_type,& - dbcsr_type_no_symmetry USE embed_types, ONLY: opt_dmfet_pot_type USE input_section_types, ONLY: section_vals_type,& section_vals_val_get diff --git a/src/optimize_embedding_potential.F b/src/optimize_embedding_potential.F index 197d4a4a7b..dc6bc228ae 100644 --- a/src/optimize_embedding_potential.F +++ b/src/optimize_embedding_potential.F @@ -15,6 +15,7 @@ MODULE optimize_embedding_potential cp_blacs_env_release,& cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& dbcsr_deallocate_matrix_set USE cp_files, ONLY: close_file,& @@ -39,7 +40,6 @@ MODULE optimize_embedding_potential USE cp_realspace_grid_cube, ONLY: cp_cube_to_pw,& cp_pw_to_cube,& cp_pw_to_simple_volumetric - 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: & diff --git a/src/pao_io.F b/src/pao_io.F index f9547593b6..76bc92831f 100644 --- a/src/pao_io.F +++ b/src/pao_io.F @@ -14,6 +14,11 @@ MODULE pao_io get_atomic_kind USE basis_set_types, ONLY: gto_basis_set_type USE cell_types, ONLY: cell_type + USE cp_dbcsr_api, ONLY: & + dbcsr_convert_dbcsr_to_csr, dbcsr_copy, dbcsr_csr_create_from_dbcsr, & + dbcsr_csr_dbcsr_blkrow_dist, dbcsr_csr_destroy, dbcsr_csr_type, dbcsr_csr_write, & + dbcsr_desymmetrize, dbcsr_get_block_p, dbcsr_get_info, dbcsr_has_symmetry, dbcsr_release, & + dbcsr_type USE cp_files, ONLY: close_file,& open_file USE cp_log_handling, ONLY: cp_get_default_logger,& @@ -23,11 +28,6 @@ MODULE pao_io cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: & - dbcsr_convert_dbcsr_to_csr, dbcsr_copy, dbcsr_csr_create_from_dbcsr, & - dbcsr_csr_dbcsr_blkrow_dist, dbcsr_csr_destroy, dbcsr_csr_type, dbcsr_csr_write, & - dbcsr_desymmetrize, dbcsr_get_block_p, dbcsr_get_info, dbcsr_has_symmetry, dbcsr_release, & - dbcsr_type USE dm_ls_scf_types, ONLY: ls_scf_env_type USE input_section_types, ONLY: section_vals_get_subs_vals,& section_vals_type,& diff --git a/src/pao_main.F b/src/pao_main.F index a97cd2b29e..0432897c3d 100644 --- a/src/pao_main.F +++ b/src/pao_main.F @@ -12,8 +12,7 @@ MODULE pao_main USE bibliography, ONLY: Schuett2018,& cite_reference - USE cp_external_control, ONLY: external_control - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_copy,& dbcsr_create,& dbcsr_p_type,& @@ -21,6 +20,7 @@ MODULE pao_main dbcsr_reserve_diag_blocks,& dbcsr_set,& dbcsr_type + USE cp_external_control, ONLY: external_control USE dm_ls_scf_types, ONLY: ls_mstruct_type,& ls_scf_env_type USE input_section_types, ONLY: section_vals_get_subs_vals,& diff --git a/src/pao_methods.F b/src/pao_methods.F index 0a5aa0f284..3f0aa5a4af 100644 --- a/src/pao_methods.F +++ b/src/pao_methods.F @@ -18,16 +18,16 @@ MODULE pao_methods Kuhne2007,& cite_reference USE cp_control_types, ONLY: dft_control_type - USE cp_log_handling, ONLY: cp_get_default_logger,& - cp_logger_type,& - cp_to_string - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_binary_read, dbcsr_checksum, dbcsr_complete_redistribute, & dbcsr_copy_into_existing, dbcsr_create, dbcsr_desymmetrize, dbcsr_distribution_get, & dbcsr_distribution_new, dbcsr_distribution_type, dbcsr_dot, dbcsr_filter, & 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_p_type, & dbcsr_release, dbcsr_reserve_diag_blocks, dbcsr_scale, dbcsr_set, dbcsr_type + USE cp_log_handling, ONLY: cp_get_default_logger,& + cp_logger_type,& + cp_to_string USE dm_ls_scf_methods, ONLY: density_matrix_trs4,& ls_scf_init_matrix_S USE dm_ls_scf_qs, ONLY: ls_scf_dm_to_ks,& diff --git a/src/pao_ml.F b/src/pao_ml.F index a0fb785e53..4817473128 100644 --- a/src/pao_ml.F +++ b/src/pao_ml.F @@ -15,7 +15,7 @@ MODULE pao_ml USE basis_set_types, ONLY: gto_basis_set_type USE cell_methods, ONLY: cell_create USE cell_types, ONLY: cell_type - USE dbcsr_api, ONLY: dbcsr_iterator_blocks_left,& + USE cp_dbcsr_api, ONLY: dbcsr_iterator_blocks_left,& dbcsr_iterator_next_block,& dbcsr_iterator_start,& dbcsr_iterator_stop,& diff --git a/src/pao_optimizer.F b/src/pao_optimizer.F index 43778f4776..0c74d03871 100644 --- a/src/pao_optimizer.F +++ b/src/pao_optimizer.F @@ -11,7 +11,7 @@ ! ************************************************************************************************** MODULE pao_optimizer USE arnoldi_api, ONLY: arnoldi_extremal - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_add_on_diag, dbcsr_copy, dbcsr_create, dbcsr_dot, dbcsr_frobenius_norm, & dbcsr_get_info, dbcsr_multiply, dbcsr_release, dbcsr_reserve_diag_blocks, dbcsr_scale, & dbcsr_set, dbcsr_type diff --git a/src/pao_param.F b/src/pao_param.F index 2f66cbaec9..cb26e6fd6e 100644 --- a/src/pao_param.F +++ b/src/pao_param.F @@ -10,7 +10,7 @@ !> \author Ole Schuett ! ************************************************************************************************** MODULE pao_param - USE dbcsr_api, ONLY: dbcsr_copy,& + USE cp_dbcsr_api, ONLY: dbcsr_copy,& dbcsr_frobenius_norm,& dbcsr_multiply,& dbcsr_release,& diff --git a/src/pao_param_equi.F b/src/pao_param_equi.F index 69eccd6927..87137a9ae4 100644 --- a/src/pao_param_equi.F +++ b/src/pao_param_equi.F @@ -11,7 +11,7 @@ ! ************************************************************************************************** MODULE pao_param_equi USE basis_set_types, ONLY: gto_basis_set_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_complete_redistribute, dbcsr_create, 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_p_type, & diff --git a/src/pao_param_exp.F b/src/pao_param_exp.F index 35182926f0..2cbf78a6c9 100644 --- a/src/pao_param_exp.F +++ b/src/pao_param_exp.F @@ -11,7 +11,7 @@ ! ************************************************************************************************** MODULE pao_param_exp USE basis_set_types, ONLY: gto_basis_set_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_create, 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_p_type, dbcsr_release, dbcsr_reserve_diag_blocks, dbcsr_set, dbcsr_type diff --git a/src/pao_param_fock.F b/src/pao_param_fock.F index ff5f31e70e..9f36d081a8 100644 --- a/src/pao_param_fock.F +++ b/src/pao_param_fock.F @@ -10,7 +10,7 @@ !> \author Ole Schuett ! ************************************************************************************************** MODULE pao_param_fock - USE dbcsr_api, ONLY: dbcsr_get_block_p,& + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& dbcsr_get_info USE kinds, ONLY: dp USE mathlib, ONLY: diamat_all diff --git a/src/pao_param_gth.F b/src/pao_param_gth.F index 75159cbe58..b5f633de22 100644 --- a/src/pao_param_gth.F +++ b/src/pao_param_gth.F @@ -15,7 +15,7 @@ MODULE pao_param_gth USE basis_set_types, ONLY: gto_basis_set_type USE cell_types, ONLY: cell_type,& pbc - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_create, 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_p_type, dbcsr_release, dbcsr_reserve_all_blocks, dbcsr_reserve_diag_blocks, & diff --git a/src/pao_param_linpot.F b/src/pao_param_linpot.F index 8da46d266f..a4f779b6a3 100644 --- a/src/pao_param_linpot.F +++ b/src/pao_param_linpot.F @@ -13,7 +13,7 @@ MODULE pao_param_linpot USE atomic_kind_types, ONLY: get_atomic_kind USE basis_set_types, ONLY: gto_basis_set_type USE cp_control_types, ONLY: dft_control_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_create, 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_p_type, dbcsr_release, dbcsr_reserve_diag_blocks, dbcsr_type diff --git a/src/pao_param_methods.F b/src/pao_param_methods.F index 106972d545..6261e01dca 100644 --- a/src/pao_param_methods.F +++ b/src/pao_param_methods.F @@ -11,12 +11,12 @@ ! ************************************************************************************************** MODULE pao_param_methods USE cp_control_types, ONLY: dft_control_type - USE cp_log_handling, ONLY: cp_to_string - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_complete_redistribute, dbcsr_create, 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_scale, dbcsr_type + USE cp_log_handling, ONLY: cp_to_string USE dm_ls_scf_qs, ONLY: matrix_decluster USE dm_ls_scf_types, ONLY: ls_mstruct_type,& ls_scf_env_type diff --git a/src/pao_types.F b/src/pao_types.F index a9dc543b5b..3f3e25ae80 100644 --- a/src/pao_types.F +++ b/src/pao_types.F @@ -10,7 +10,7 @@ !> \author Ole Schuett ! ************************************************************************************************** MODULE pao_types - USE dbcsr_api, ONLY: dbcsr_distribution_release,& + USE cp_dbcsr_api, ONLY: dbcsr_distribution_release,& dbcsr_distribution_type,& dbcsr_release,& dbcsr_type diff --git a/src/pexsi_methods.F b/src/pexsi_methods.F index 2495731b10..c64013b266 100644 --- a/src/pexsi_methods.F +++ b/src/pexsi_methods.F @@ -22,18 +22,18 @@ MODULE pexsi_methods get_selected_ritz_vector,& 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: & + USE cp_dbcsr_api, ONLY: & dbcsr_convert_csr_to_dbcsr, dbcsr_convert_dbcsr_to_csr, dbcsr_copy, & dbcsr_copy_into_existing, dbcsr_create, dbcsr_csr_create, dbcsr_csr_create_from_dbcsr, & dbcsr_csr_destroy, dbcsr_csr_eqrow_floor_dist, dbcsr_csr_print_sparsity, & 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 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 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/pexsi_types.F b/src/pexsi_types.F index d89ba739b6..3cea7780fd 100644 --- a/src/pexsi_types.F +++ b/src/pexsi_types.F @@ -20,13 +20,13 @@ MODULE pexsi_types USE bibliography, ONLY: Lin2009,& Lin2013,& cite_reference - USE cp_log_handling, ONLY: cp_get_default_logger,& - cp_logger_get_default_unit_nr,& - cp_logger_type - USE dbcsr_api, ONLY: dbcsr_csr_type,& + USE cp_dbcsr_api, ONLY: dbcsr_csr_type,& dbcsr_p_type,& dbcsr_scale,& dbcsr_type + USE cp_log_handling, ONLY: cp_get_default_logger,& + cp_logger_get_default_unit_nr,& + cp_logger_type USE kinds, ONLY: dp USE message_passing, ONLY: mp_comm_type,& mp_dims_create diff --git a/src/population_analyses.F b/src/population_analyses.F index e511142c85..47bdc962e4 100644 --- a/src/population_analyses.F +++ b/src/population_analyses.F @@ -20,6 +20,10 @@ MODULE population_analyses USE basis_set_types, ONLY: get_gto_basis_set,& gto_basis_set_type USE cp_blacs_env, ONLY: cp_blacs_env_type + USE cp_dbcsr_api, ONLY: & + dbcsr_copy, dbcsr_deallocate_matrix, dbcsr_get_block_p, dbcsr_iterator_blocks_left, & + dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, & + dbcsr_p_type, dbcsr_set, dbcsr_setname, dbcsr_type USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& cp_dbcsr_sm_fm_multiply USE cp_dbcsr_output, ONLY: cp_dbcsr_write_sparse_matrix,& @@ -35,10 +39,6 @@ MODULE population_analyses USE cp_result_methods, ONLY: cp_results_erase,& put_results USE cp_result_types, ONLY: cp_result_type - USE dbcsr_api, ONLY: & - dbcsr_copy, dbcsr_deallocate_matrix, dbcsr_get_block_p, dbcsr_iterator_blocks_left, & - dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, & - dbcsr_p_type, dbcsr_set, dbcsr_setname, dbcsr_type USE kinds, ONLY: default_string_length,& dp USE machine, ONLY: m_flush diff --git a/src/post_scf_bandstructure_types.F b/src/post_scf_bandstructure_types.F index 1a7d528905..b989b9bbe5 100644 --- a/src/post_scf_bandstructure_types.F +++ b/src/post_scf_bandstructure_types.F @@ -14,11 +14,11 @@ MODULE post_scf_bandstructure_types USE basis_set_types, ONLY: gto_basis_set_p_type USE cp_cfm_types, ONLY: cp_cfm_release,& cp_cfm_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type,& + dbcsr_release USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set USE cp_fm_types, ONLY: cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type,& - dbcsr_release USE dbt_api, ONLY: dbt_destroy,& dbt_type USE kinds, ONLY: default_string_length,& diff --git a/src/post_scf_bandstructure_utils.F b/src/post_scf_bandstructure_utils.F index 435928d6a5..0d20ebf755 100644 --- a/src/post_scf_bandstructure_utils.F +++ b/src/post_scf_bandstructure_utils.F @@ -29,6 +29,10 @@ MODULE post_scf_bandstructure_utils cp_cfm_to_fm,& cp_cfm_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_create,& + dbcsr_p_type,& + dbcsr_type_no_symmetry,& + dbcsr_type_symmetric USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& copy_fm_to_dbcsr,& dbcsr_allocate_matrix_set,& @@ -48,10 +52,6 @@ MODULE post_scf_bandstructure_utils cp_fm_type USE cp_log_handling, ONLY: cp_logger_get_default_io_unit USE cp_parser_methods, ONLY: read_float_object - USE dbcsr_api, ONLY: dbcsr_create,& - dbcsr_p_type,& - dbcsr_type_no_symmetry,& - dbcsr_type_symmetric USE gw_utils, ONLY: compute_xkp,& kpoint_init_cell_index_simple USE input_constants, ONLY: int_ldos_z diff --git a/src/preconditioner.F b/src/preconditioner.F index 98d91f9aa2..d78febb8e6 100644 --- a/src/preconditioner.F +++ b/src/preconditioner.F @@ -15,6 +15,8 @@ MODULE preconditioner USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type,& + dbcsr_type USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm USE cp_fm_struct, ONLY: cp_fm_struct_create,& cp_fm_struct_release,& @@ -24,8 +26,6 @@ MODULE preconditioner cp_fm_release,& cp_fm_to_fm,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type,& - dbcsr_type USE input_constants, ONLY: cholesky_reduce,& ot_precond_full_all,& ot_precond_full_kinetic,& diff --git a/src/preconditioner_apply.F b/src/preconditioner_apply.F index 70e3342b1d..4b21e4eba5 100644 --- a/src/preconditioner_apply.F +++ b/src/preconditioner_apply.F @@ -13,14 +13,14 @@ !> \author Joost VandeVondele (09.2002) ! ************************************************************************************************** MODULE preconditioner_apply + USE cp_dbcsr_api, ONLY: & + dbcsr_copy, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, & + dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, dbcsr_release, dbcsr_type USE cp_fm_cholesky, ONLY: cp_fm_cholesky_restore USE cp_fm_types, ONLY: cp_fm_create,& cp_fm_get_info,& cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: & - dbcsr_copy, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, & - dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, dbcsr_release, dbcsr_type USE input_constants, ONLY: ot_precond_full_all,& ot_precond_full_kinetic,& ot_precond_full_single,& diff --git a/src/preconditioner_makes.F b/src/preconditioner_makes.F index 332ba92456..51fd065efb 100644 --- a/src/preconditioner_makes.F +++ b/src/preconditioner_makes.F @@ -20,6 +20,9 @@ MODULE preconditioner_makes get_selected_ritz_vector,& set_arnoldi_initial_vector,& setup_arnoldi_data + USE cp_dbcsr_api, ONLY: & + dbcsr_add, dbcsr_add_on_diag, dbcsr_copy, dbcsr_create, dbcsr_get_info, dbcsr_multiply, & + dbcsr_p_type, dbcsr_release, dbcsr_type, dbcsr_type_symmetric USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& cp_dbcsr_m_by_n_from_template,& cp_dbcsr_sm_fm_multiply,& @@ -41,9 +44,6 @@ MODULE preconditioner_makes cp_fm_release,& cp_fm_to_fm,& cp_fm_type - USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_add_on_diag, dbcsr_copy, dbcsr_create, dbcsr_get_info, dbcsr_multiply, & - dbcsr_p_type, dbcsr_release, dbcsr_type, dbcsr_type_symmetric USE input_constants, ONLY: & cholesky_inverse, cholesky_reduce, ot_precond_full_all, ot_precond_full_kinetic, & ot_precond_full_single, ot_precond_full_single_inverse, ot_precond_s_inverse, & diff --git a/src/preconditioner_solvers.F b/src/preconditioner_solvers.F index 5aa6ce917f..c9af7317e8 100644 --- a/src/preconditioner_solvers.F +++ b/src/preconditioner_solvers.F @@ -21,6 +21,9 @@ MODULE preconditioner_solvers USE bibliography, ONLY: Schiffmann2015,& cite_reference USE cp_blacs_env, ONLY: cp_blacs_env_type + USE cp_dbcsr_api, ONLY: & + dbcsr_create, dbcsr_filter, dbcsr_get_info, dbcsr_get_occupation, dbcsr_init_p, & + dbcsr_p_type, dbcsr_release, dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_real_8 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& copy_fm_to_dbcsr USE cp_fm_basic_linalg, ONLY: cp_fm_upper_to_full @@ -33,9 +36,6 @@ MODULE preconditioner_solvers cp_fm_release,& cp_fm_set_all,& cp_fm_type - USE dbcsr_api, ONLY: & - dbcsr_create, dbcsr_filter, dbcsr_get_info, dbcsr_get_occupation, dbcsr_init_p, & - dbcsr_p_type, dbcsr_release, dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_real_8 USE input_constants, ONLY: ot_precond_solver_default,& ot_precond_solver_direct,& ot_precond_solver_inv_chol,& diff --git a/src/preconditioner_types.F b/src/preconditioner_types.F index ea6ab0c9a1..8687fa2060 100644 --- a/src/preconditioner_types.F +++ b/src/preconditioner_types.F @@ -14,12 +14,12 @@ MODULE preconditioner_types USE cp_blacs_env, ONLY: cp_blacs_env_release,& cp_blacs_env_type - USE cp_fm_types, ONLY: cp_fm_release,& - cp_fm_type - USE dbcsr_api, ONLY: dbcsr_deallocate_matrix,& + USE cp_dbcsr_api, ONLY: dbcsr_deallocate_matrix,& dbcsr_p_type,& dbcsr_release_p,& dbcsr_type + USE cp_fm_types, ONLY: cp_fm_release,& + cp_fm_type USE input_constants, ONLY: cholesky_reduce,& ot_precond_solver_default USE kinds, ONLY: dp diff --git a/src/qmmm_se_energy.F b/src/qmmm_se_energy.F index 8c1847532d..d3073db32b 100644 --- a/src/qmmm_se_energy.F +++ b/src/qmmm_se_energy.F @@ -16,6 +16,10 @@ MODULE qmmm_se_energy USE cell_types, ONLY: cell_type,& pbc USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_copy,& + dbcsr_get_block_p,& + dbcsr_p_type,& + dbcsr_set 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,& @@ -24,10 +28,6 @@ MODULE qmmm_se_energy cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_copy,& - dbcsr_get_block_p,& - dbcsr_p_type,& - dbcsr_set USE input_constants, ONLY: & do_method_am1, do_method_mndo, do_method_mndod, do_method_pchg, do_method_pdg, & do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rm1, & diff --git a/src/qmmm_se_forces.F b/src/qmmm_se_forces.F index e60f2b3846..ebd07095bc 100644 --- a/src/qmmm_se_forces.F +++ b/src/qmmm_se_forces.F @@ -16,7 +16,7 @@ MODULE qmmm_se_forces USE cell_types, ONLY: cell_type,& pbc USE cp_control_types, ONLY: dft_control_type - USE dbcsr_api, ONLY: dbcsr_get_block_p,& + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& dbcsr_p_type USE input_constants, ONLY: & do_method_am1, do_method_mndo, do_method_mndod, do_method_pchg, do_method_pdg, & diff --git a/src/qmmm_tb_coulomb.F b/src/qmmm_tb_coulomb.F index dfbd1ee449..00d623cffd 100644 --- a/src/qmmm_tb_coulomb.F +++ b/src/qmmm_tb_coulomb.F @@ -16,7 +16,7 @@ MODULE qmmm_tb_coulomb USE cell_types, ONLY: cell_type,& get_cell USE cp_control_types, ONLY: dft_control_type - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_get_block_p,& dbcsr_iterator_blocks_left,& dbcsr_iterator_next_block,& diff --git a/src/qmmm_tb_methods.F b/src/qmmm_tb_methods.F index 87cf7169e1..faccd972e5 100644 --- a/src/qmmm_tb_methods.F +++ b/src/qmmm_tb_methods.F @@ -17,12 +17,12 @@ MODULE qmmm_tb_methods USE cp_control_types, ONLY: dft_control_type,& dftb_control_type,& xtb_control_type - USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& - dbcsr_deallocate_matrix_set - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_copy, dbcsr_get_block_p, dbcsr_iterator_blocks_left, & dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, & dbcsr_p_type, dbcsr_set + USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& + dbcsr_deallocate_matrix_set USE ewald_environment_types, ONLY: ewald_env_create,& ewald_env_get,& ewald_env_release,& diff --git a/src/qs_2nd_kernel_ao.F b/src/qs_2nd_kernel_ao.F index 26cfb073c5..4ab7c4dda3 100644 --- a/src/qs_2nd_kernel_ao.F +++ b/src/qs_2nd_kernel_ao.F @@ -16,17 +16,17 @@ MODULE qs_2nd_kernel_ao USE admm_types, ONLY: admm_type,& get_admm_env USE cp_control_types, ONLY: dft_control_type - 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_get_info,& - cp_fm_type - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_copy,& dbcsr_create,& dbcsr_p_type,& dbcsr_release,& dbcsr_set + 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_get_info,& + cp_fm_type USE hfx_admm_utils, ONLY: tddft_hfx_matrix USE input_constants, ONLY: do_admm_aux_exch_func_none,& do_admm_basis_projection,& diff --git a/src/qs_active_space_methods.F b/src/qs_active_space_methods.F index 3ec5f00bb7..ab2505b292 100644 --- a/src/qs_active_space_methods.F +++ b/src/qs_active_space_methods.F @@ -45,7 +45,7 @@ MODULE qs_active_space_methods debug_print_level, high_print_level, low_print_level, medium_print_level, & silent_print_level USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_copy, dbcsr_csr_create, dbcsr_csr_type, dbcsr_p_type, dbcsr_type, dbcsr_release, & dbcsr_type_no_symmetry, dbcsr_create, dbcsr_set, dbcsr_multiply, dbcsr_iterator_next_block, & dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_blocks_left, & diff --git a/src/qs_active_space_types.F b/src/qs_active_space_types.F index 005bd55907..1f145c5f95 100644 --- a/src/qs_active_space_types.F +++ b/src/qs_active_space_types.F @@ -13,12 +13,12 @@ ! ************************************************************************************************** MODULE qs_active_space_types + USE cp_dbcsr_api, ONLY: dbcsr_csr_destroy,& + dbcsr_csr_p_type,& + dbcsr_p_type USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set USE cp_fm_types, ONLY: cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_csr_destroy,& - dbcsr_csr_p_type,& - dbcsr_p_type USE input_constants, ONLY: eri_method_gpw_ht USE kinds, ONLY: default_path_length,& dp diff --git a/src/qs_active_space_utils.F b/src/qs_active_space_utils.F index 462148b9fc..cc26fcabfd 100644 --- a/src/qs_active_space_utils.F +++ b/src/qs_active_space_utils.F @@ -13,10 +13,10 @@ ! ************************************************************************************************** MODULE qs_active_space_utils + USE cp_dbcsr_api, ONLY: dbcsr_csr_type USE cp_fm_types, ONLY: cp_fm_get_element,& cp_fm_get_info,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_csr_type USE kinds, ONLY: dp USE message_passing, ONLY: mp_comm_type USE qs_active_space_types, ONLY: csr_idx_from_combined,& diff --git a/src/qs_atomic_block.F b/src/qs_atomic_block.F index 53707f1215..4eff7a4cfa 100644 --- a/src/qs_atomic_block.F +++ b/src/qs_atomic_block.F @@ -15,7 +15,7 @@ MODULE qs_atomic_block USE atom_kind_orbitals, ONLY: calculate_atomic_orbitals USE atomic_kind_types, ONLY: atomic_kind_type,& get_atomic_kind_set - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add_on_diag, dbcsr_dot, 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 diff --git a/src/qs_band_structure.F b/src/qs_band_structure.F index afc4a1c96f..ba078194db 100644 --- a/src/qs_band_structure.F +++ b/src/qs_band_structure.F @@ -15,11 +15,11 @@ MODULE qs_band_structure 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_api, ONLY: dbcsr_p_type USE cp_files, ONLY: close_file,& open_file USE cp_log_handling, ONLY: cp_logger_get_default_io_unit USE cp_parser_methods, ONLY: read_float_object - USE dbcsr_api, ONLY: dbcsr_p_type USE input_section_types, ONLY: section_vals_get,& section_vals_get_subs_vals,& section_vals_type,& diff --git a/src/qs_basis_gradient.F b/src/qs_basis_gradient.F index 9e51c0481c..3408c81dc8 100644 --- a/src/qs_basis_gradient.F +++ b/src/qs_basis_gradient.F @@ -15,14 +15,14 @@ MODULE qs_basis_gradient get_atomic_kind,& get_atomic_kind_set USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_copy,& + dbcsr_p_type,& + dbcsr_set,& + dbcsr_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 dbcsr_api, ONLY: dbcsr_copy,& - dbcsr_p_type,& - dbcsr_set,& - dbcsr_type USE input_section_types, ONLY: section_vals_type USE kinds, ONLY: dp USE message_passing, ONLY: mp_para_env_type diff --git a/src/qs_cdft_types.F b/src/qs_cdft_types.F index 745de12e7a..156670cd8c 100644 --- a/src/qs_cdft_types.F +++ b/src/qs_cdft_types.F @@ -13,8 +13,8 @@ ! ************************************************************************************************** MODULE qs_cdft_types USE cp_array_utils, ONLY: cp_1d_r_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE cp_fm_types, ONLY: cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type USE hirshfeld_types, ONLY: hirshfeld_type,& release_hirshfeld_type USE input_constants, ONLY: becke_cutoff_global,& diff --git a/src/qs_chargemol.F b/src/qs_chargemol.F index 2d29bbe32e..fc23118033 100644 --- a/src/qs_chargemol.F +++ b/src/qs_chargemol.F @@ -22,6 +22,7 @@ MODULE qs_chargemol USE cell_types, ONLY: cell_type,& get_cell USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm USE cp_files, ONLY: open_file USE cp_fm_types, ONLY: cp_fm_get_info,& @@ -30,7 +31,6 @@ MODULE qs_chargemol cp_logger_get_default_io_unit,& cp_logger_type USE cp_output_handling, ONLY: cp_print_key_generate_filename - USE dbcsr_api, ONLY: dbcsr_p_type USE input_section_types, ONLY: section_vals_get_subs_vals,& section_vals_type,& section_vals_val_get diff --git a/src/qs_collocate_density.F b/src/qs_collocate_density.F index c7b28fc36c..c027a6f9e0 100644 --- a/src/qs_collocate_density.F +++ b/src/qs_collocate_density.F @@ -50,10 +50,10 @@ MODULE qs_collocate_density USE cp_fm_types, ONLY: cp_fm_get_element, & cp_fm_get_info, & cp_fm_type - USE dbcsr_api, ONLY: dbcsr_copy, & - dbcsr_get_block_p, & - dbcsr_p_type, & - dbcsr_type + USE cp_dbcsr_api, ONLY: dbcsr_copy, & + dbcsr_get_block_p, & + dbcsr_p_type, & + dbcsr_type USE external_potential_types, ONLY: get_potential, & gth_potential_type USE gaussian_gridlevels, ONLY: gaussian_gridlevel, & diff --git a/src/qs_commutators.F b/src/qs_commutators.F index 16bf77fcf8..3994560892 100644 --- a/src/qs_commutators.F +++ b/src/qs_commutators.F @@ -15,11 +15,11 @@ MODULE qs_commutators USE commutator_rkinetic, ONLY: build_com_tr_matrix 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 cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set - USE dbcsr_api, ONLY: dbcsr_create,& + USE cp_dbcsr_api, ONLY: dbcsr_create,& dbcsr_p_type,& dbcsr_set + USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl + USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set USE kinds, ONLY: dp USE qs_environment_types, ONLY: get_qs_env,& qs_environment_type diff --git a/src/qs_condnum.F b/src/qs_condnum.F index 187565e348..a59399b251 100644 --- a/src/qs_condnum.F +++ b/src/qs_condnum.F @@ -14,6 +14,11 @@ MODULE qs_condnum USE arnoldi_api, ONLY: arnoldi_conjugate_gradient,& arnoldi_extremal USE cp_blacs_env, ONLY: cp_blacs_env_type + USE cp_dbcsr_api, ONLY: & + dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, dbcsr_gershgorin_norm, & + dbcsr_get_block_diag, dbcsr_get_info, dbcsr_get_matrix_type, dbcsr_iterator_blocks_left, & + dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, & + dbcsr_p_type, dbcsr_release, dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_symmetric USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm USE cp_fm_basic_linalg, ONLY: cp_fm_norm USE cp_fm_diag, ONLY: cp_fm_power @@ -23,11 +28,6 @@ MODULE qs_condnum USE cp_fm_types, ONLY: cp_fm_create,& cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, dbcsr_gershgorin_norm, & - dbcsr_get_block_diag, dbcsr_get_info, dbcsr_get_matrix_type, dbcsr_iterator_blocks_left, & - dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, & - dbcsr_p_type, dbcsr_release, dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_symmetric USE kinds, ONLY: dp USE mathlib, ONLY: invmat #include "./base/base_uses.f90" diff --git a/src/qs_core_energies.F b/src/qs_core_energies.F index e96c2471e4..b0ca9d0002 100644 --- a/src/qs_core_energies.F +++ b/src/qs_core_energies.F @@ -19,7 +19,7 @@ MODULE qs_core_energies atprop_type USE cell_types, ONLY: cell_type,& pbc - USE dbcsr_api, ONLY: dbcsr_dot,& + USE cp_dbcsr_api, ONLY: dbcsr_dot,& dbcsr_p_type,& dbcsr_type USE distribution_1d_types, ONLY: distribution_1d_type diff --git a/src/qs_core_hamiltonian.F b/src/qs_core_hamiltonian.F index e0176aa3f0..0d6834ddc9 100644 --- a/src/qs_core_hamiltonian.F +++ b/src/qs_core_hamiltonian.F @@ -82,6 +82,10 @@ MODULE qs_core_hamiltonian USE core_ppnl, ONLY: build_core_ppnl USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: & + 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_set, dbcsr_type, dbcsr_type_antisymmetric 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 @@ -93,10 +97,6 @@ MODULE qs_core_hamiltonian cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: & - 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_set, dbcsr_type, dbcsr_type_antisymmetric USE input_constants, ONLY: do_admm_purify_none,& do_ppl_analytic,& kg_tnadd_atomic,& diff --git a/src/qs_dcdr.F b/src/qs_dcdr.F index 5d8eaa8a17..0b3a30aec9 100644 --- a/src/qs_dcdr.F +++ b/src/qs_dcdr.F @@ -16,6 +16,11 @@ MODULE qs_dcdr USE cell_types, ONLY: cell_type,& pbc USE cp_array_utils, ONLY: cp_2d_r_p_type + USE cp_dbcsr_api, ONLY: dbcsr_add,& + dbcsr_copy,& + dbcsr_desymmetrize,& + dbcsr_p_type,& + dbcsr_set USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply,& dbcsr_allocate_matrix_set,& dbcsr_deallocate_matrix_set @@ -32,11 +37,6 @@ MODULE qs_dcdr cp_logger_type USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_add,& - dbcsr_copy,& - dbcsr_desymmetrize,& - dbcsr_p_type,& - dbcsr_set USE input_section_types, ONLY: section_vals_get_subs_vals,& section_vals_type USE kinds, ONLY: dp diff --git a/src/qs_dcdr_ao.F b/src/qs_dcdr_ao.F index ddc62d927e..cadfb0eee8 100644 --- a/src/qs_dcdr_ao.F +++ b/src/qs_dcdr_ao.F @@ -19,6 +19,11 @@ MODULE qs_dcdr_ao USE core_ppl, ONLY: build_core_ppl USE core_ppnl, ONLY: build_core_ppnl USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_copy,& + dbcsr_get_block_p,& + dbcsr_p_type,& + dbcsr_set,& + dbcsr_type USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& copy_fm_to_dbcsr USE cp_fm_types, ONLY: cp_fm_create,& @@ -26,11 +31,6 @@ MODULE qs_dcdr_ao cp_fm_type USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_type - USE dbcsr_api, ONLY: dbcsr_copy,& - dbcsr_get_block_p,& - dbcsr_p_type,& - dbcsr_set,& - dbcsr_type USE input_constants, ONLY: do_ppl_analytic USE input_section_types, ONLY: section_vals_get_subs_vals,& section_vals_type diff --git a/src/qs_dcdr_utils.F b/src/qs_dcdr_utils.F index 42e0a50dc1..1ece6d9ba4 100644 --- a/src/qs_dcdr_utils.F +++ b/src/qs_dcdr_utils.F @@ -15,6 +15,14 @@ MODULE qs_dcdr_utils USE cell_types, ONLY: cell_type,& get_cell USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_copy,& + dbcsr_create,& + dbcsr_init_p,& + dbcsr_p_type,& + dbcsr_set,& + dbcsr_type,& + dbcsr_type_no_symmetry,& + dbcsr_type_symmetric USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply,& dbcsr_allocate_matrix_set,& @@ -42,14 +50,6 @@ MODULE qs_dcdr_utils cp_print_key_unit_nr USE cp_result_methods, ONLY: get_results USE cp_result_types, ONLY: cp_result_type - USE dbcsr_api, ONLY: dbcsr_copy,& - dbcsr_create,& - dbcsr_init_p,& - dbcsr_p_type,& - dbcsr_set,& - dbcsr_type,& - dbcsr_type_no_symmetry,& - dbcsr_type_symmetric USE input_constants, ONLY: current_orb_center_wannier,& use_mom_ref_user USE input_section_types, ONLY: section_vals_get_subs_vals,& diff --git a/src/qs_density_matrices.F b/src/qs_density_matrices.F index 08e1926aa3..c970065f8c 100644 --- a/src/qs_density_matrices.F +++ b/src/qs_density_matrices.F @@ -13,6 +13,12 @@ ! ************************************************************************************************** MODULE qs_density_matrices USE cp_blacs_env, ONLY: cp_blacs_env_type + USE cp_dbcsr_api, ONLY: dbcsr_copy,& + dbcsr_multiply,& + dbcsr_release,& + dbcsr_scale_by_vector,& + dbcsr_set,& + dbcsr_type USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& copy_fm_to_dbcsr,& cp_dbcsr_plus_fm_fm_t,& @@ -33,12 +39,6 @@ MODULE qs_density_matrices USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_unit_nr,& cp_logger_type - USE dbcsr_api, ONLY: dbcsr_copy,& - dbcsr_multiply,& - dbcsr_release,& - dbcsr_scale_by_vector,& - dbcsr_set,& - dbcsr_type USE kinds, ONLY: dp USE message_passing, ONLY: mp_para_env_type USE parallel_gemm_api, ONLY: parallel_gemm diff --git a/src/qs_dftb3_methods.F b/src/qs_dftb3_methods.F index ce7bdd39da..dae4f95a0f 100644 --- a/src/qs_dftb3_methods.F +++ b/src/qs_dftb3_methods.F @@ -14,7 +14,7 @@ MODULE qs_dftb3_methods get_atomic_kind_set USE atprop_types, ONLY: atprop_type USE cell_types, ONLY: cell_type - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_get_block_p,& dbcsr_iterator_blocks_left,& dbcsr_iterator_next_block,& diff --git a/src/qs_dftb_coulomb.F b/src/qs_dftb_coulomb.F index 564ae79195..7a3a5a99fd 100644 --- a/src/qs_dftb_coulomb.F +++ b/src/qs_dftb_coulomb.F @@ -20,7 +20,7 @@ MODULE qs_dftb_coulomb pbc USE cp_control_types, ONLY: dft_control_type,& dftb_control_type - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_get_block_p,& dbcsr_iterator_blocks_left,& dbcsr_iterator_next_block,& diff --git a/src/qs_dftb_matrices.F b/src/qs_dftb_matrices.F index 4f62c8c138..c78fa215e6 100644 --- a/src/qs_dftb_matrices.F +++ b/src/qs_dftb_matrices.F @@ -18,6 +18,10 @@ MODULE qs_dftb_matrices USE block_p_types, ONLY: block_p_type USE cp_control_types, ONLY: dft_control_type,& dftb_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_add, dbcsr_convert_offsets_to_sizes, dbcsr_copy, dbcsr_create, & + dbcsr_distribution_type, dbcsr_dot, dbcsr_finalize, dbcsr_get_block_p, dbcsr_multiply, & + dbcsr_p_type, dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_symmetric USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set USE cp_dbcsr_output, ONLY: cp_dbcsr_write_sparse_matrix @@ -27,10 +31,6 @@ MODULE qs_dftb_matrices cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_convert_offsets_to_sizes, dbcsr_copy, dbcsr_create, & - dbcsr_distribution_type, dbcsr_dot, dbcsr_finalize, dbcsr_get_block_p, dbcsr_multiply, & - dbcsr_p_type, dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_symmetric USE efield_tb_methods, ONLY: efield_tb_matrix USE input_section_types, ONLY: section_vals_get_subs_vals,& section_vals_type,& diff --git a/src/qs_diis.F b/src/qs_diis.F index 62746224e5..1ea26cb6af 100644 --- a/src/qs_diis.F +++ b/src/qs_diis.F @@ -27,6 +27,9 @@ MODULE qs_diis cp_cfm_to_fm,& cp_cfm_type,& cp_fm_to_cfm + USE cp_dbcsr_api, ONLY: & + dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_dot, dbcsr_maxabs, dbcsr_multiply, & + dbcsr_p_type, dbcsr_release, dbcsr_set, dbcsr_transposed, dbcsr_type USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale,& cp_fm_scale,& @@ -46,9 +49,6 @@ MODULE qs_diis cp_to_string USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_dot, dbcsr_maxabs, dbcsr_multiply, & - dbcsr_p_type, dbcsr_release, dbcsr_set, dbcsr_transposed, dbcsr_type USE dm_ls_scf_types, ONLY: ls_scf_env_type USE input_section_types, ONLY: section_vals_type USE kinds, ONLY: default_string_length,& diff --git a/src/qs_diis_types.F b/src/qs_diis_types.F index 7bef1c06ec..a9b54b4e19 100644 --- a/src/qs_diis_types.F +++ b/src/qs_diis_types.F @@ -14,10 +14,10 @@ MODULE qs_diis_types USE cp_cfm_types, ONLY: cp_cfm_release,& cp_cfm_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type,& + dbcsr_release USE cp_fm_types, ONLY: cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type,& - dbcsr_release USE kinds, ONLY: dp #include "./base/base_uses.f90" diff --git a/src/qs_efield_berry.F b/src/qs_efield_berry.F index a853ea5867..3988b3eb0c 100644 --- a/src/qs_efield_berry.F +++ b/src/qs_efield_berry.F @@ -29,6 +29,11 @@ MODULE qs_efield_berry cp_cfm_set_all,& cp_cfm_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_copy,& + dbcsr_get_block_p,& + dbcsr_p_type,& + dbcsr_set,& + dbcsr_type USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& copy_fm_to_dbcsr,& cp_dbcsr_plus_fm_fm_t,& @@ -42,11 +47,6 @@ MODULE qs_efield_berry cp_fm_release,& cp_fm_set_all,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_copy,& - dbcsr_get_block_p,& - dbcsr_p_type,& - dbcsr_set,& - dbcsr_type USE kinds, ONLY: dp USE mathconstants, ONLY: gaussi,& pi,& diff --git a/src/qs_efield_local.F b/src/qs_efield_local.F index b892575244..e2a9f477d2 100644 --- a/src/qs_efield_local.F +++ b/src/qs_efield_local.F @@ -22,7 +22,7 @@ MODULE qs_efield_local USE cell_types, ONLY: cell_type,& pbc USE cp_control_types, ONLY: dft_control_type - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_copy,& dbcsr_dot,& dbcsr_get_block_p,& diff --git a/src/qs_elec_field.F b/src/qs_elec_field.F index 0bd3c1ce02..5047b6620f 100644 --- a/src/qs_elec_field.F +++ b/src/qs_elec_field.F @@ -18,6 +18,8 @@ MODULE qs_elec_field USE block_p_types, ONLY: block_p_type USE cell_types, ONLY: cell_type,& pbc + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& + dbcsr_p_type USE cp_dbcsr_output, ONLY: cp_dbcsr_write_sparse_matrix USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_type @@ -25,8 +27,6 @@ MODULE qs_elec_field cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_get_block_p,& - dbcsr_p_type USE input_section_types, ONLY: section_vals_val_get USE kinds, ONLY: dp USE message_passing, ONLY: mp_para_env_type diff --git a/src/qs_elf_methods.F b/src/qs_elf_methods.F index 43b4f1679c..5735d80709 100644 --- a/src/qs_elf_methods.F +++ b/src/qs_elf_methods.F @@ -12,7 +12,7 @@ !> \author JGH ! ************************************************************************************************** MODULE qs_elf_methods - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE kinds, ONLY: dp USE mathconstants, ONLY: pi USE pw_env_types, ONLY: pw_env_get,& diff --git a/src/qs_energy_init.F b/src/qs_energy_init.F index 5d27fac3f6..b3466c2694 100644 --- a/src/qs_energy_init.F +++ b/src/qs_energy_init.F @@ -13,11 +13,11 @@ ! ************************************************************************************************** MODULE qs_energy_init USE cp_control_types, ONLY: dft_control_type - USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set - USE dbcsr_api, ONLY: dbcsr_copy,& + USE cp_dbcsr_api, ONLY: dbcsr_copy,& dbcsr_p_type,& dbcsr_set,& dbcsr_type + USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set USE efield_utils, ONLY: calculate_ecore_efield USE input_constants, ONLY: kg_tnadd_atomic,& kg_tnadd_embed,& diff --git a/src/qs_energy_matrix_w.F b/src/qs_energy_matrix_w.F index 46682d2fcf..59717e569e 100644 --- a/src/qs_energy_matrix_w.F +++ b/src/qs_energy_matrix_w.F @@ -13,14 +13,14 @@ ! ***************************************************************************** MODULE qs_energy_matrix_w USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type,& + dbcsr_set USE cp_fm_struct, ONLY: cp_fm_struct_create,& cp_fm_struct_release,& cp_fm_struct_type USE cp_fm_types, ONLY: cp_fm_create,& cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type,& - dbcsr_set USE kinds, ONLY: dp USE kpoint_methods, ONLY: kpoint_density_matrices,& kpoint_density_transform diff --git a/src/qs_energy_utils.F b/src/qs_energy_utils.F index 0cc355c06d..12672382e1 100644 --- a/src/qs_energy_utils.F +++ b/src/qs_energy_utils.F @@ -18,7 +18,7 @@ MODULE qs_energy_utils atprop_type USE cp_control_types, ONLY: dft_control_type USE cp_control_utils, ONLY: read_ddapc_section - USE dbcsr_api, ONLY: dbcsr_copy,& + USE cp_dbcsr_api, ONLY: dbcsr_copy,& dbcsr_create,& dbcsr_p_type,& dbcsr_release,& diff --git a/src/qs_energy_window.F b/src/qs_energy_window.F index 6ed0b9e9c8..93ba199da0 100644 --- a/src/qs_energy_window.F +++ b/src/qs_energy_window.F @@ -14,6 +14,10 @@ ! ************************************************************************************************** MODULE qs_energy_window USE cp_blacs_env, ONLY: cp_blacs_env_type + USE cp_dbcsr_api, ONLY: & + dbcsr_add, dbcsr_copy, dbcsr_copy_into_existing, dbcsr_create, dbcsr_desymmetrize, & + dbcsr_frobenius_norm, dbcsr_get_info, dbcsr_multiply, dbcsr_p_type, dbcsr_release, & + dbcsr_type USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& copy_fm_to_dbcsr USE cp_fm_basic_linalg, ONLY: cp_fm_trace @@ -32,10 +36,6 @@ MODULE qs_energy_window cp_print_key_finished_output,& cp_print_key_unit_nr USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube - USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_copy, dbcsr_copy_into_existing, dbcsr_create, dbcsr_desymmetrize, & - dbcsr_frobenius_norm, dbcsr_get_info, dbcsr_multiply, dbcsr_p_type, dbcsr_release, & - dbcsr_type USE input_section_types, ONLY: section_get_ivals,& section_vals_get_subs_vals,& section_vals_type,& diff --git a/src/qs_environment_methods.F b/src/qs_environment_methods.F index 5d4e6dda56..17094eab66 100644 --- a/src/qs_environment_methods.F +++ b/src/qs_environment_methods.F @@ -17,8 +17,8 @@ MODULE qs_environment_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_api, ONLY: dbcsr_distribution_type USE cp_dbcsr_operations, ONLY: cp_dbcsr_dist2d_to_dist - USE dbcsr_api, ONLY: dbcsr_distribution_type USE distribution_2d_types, ONLY: distribution_2d_release,& distribution_2d_type USE distribution_methods, ONLY: distribute_molecules_2d diff --git a/src/qs_environment_types.F b/src/qs_environment_types.F index 12e40acc05..4c35a643a7 100644 --- a/src/qs_environment_types.F +++ b/src/qs_environment_types.F @@ -23,6 +23,9 @@ MODULE qs_environment_types cell_type USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_distribution_type,& + dbcsr_p_type,& + dbcsr_release_p USE cp_ddapc_types, ONLY: cp_ddapc_ewald_release,& cp_ddapc_ewald_type,& cp_ddapc_release,& @@ -31,9 +34,6 @@ MODULE qs_environment_types cp_fm_type USE cp_result_types, ONLY: cp_result_type USE cp_subsys_types, ONLY: cp_subsys_type - USE dbcsr_api, ONLY: dbcsr_distribution_type,& - dbcsr_p_type,& - dbcsr_release_p USE distribution_1d_types, ONLY: distribution_1d_type USE distribution_2d_types, ONLY: distribution_2d_type USE dm_ls_scf_types, ONLY: ls_scf_env_type,& diff --git a/src/qs_fb_atomic_matrix_methods.F b/src/qs_fb_atomic_matrix_methods.F index 34c08f4c00..6e68b90595 100644 --- a/src/qs_fb_atomic_matrix_methods.F +++ b/src/qs_fb_atomic_matrix_methods.F @@ -7,7 +7,7 @@ MODULE qs_fb_atomic_matrix_methods - USE dbcsr_api, ONLY: dbcsr_get_block_p,& + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& dbcsr_get_info,& dbcsr_get_stored_coordinates,& dbcsr_type diff --git a/src/qs_fb_com_tasks_types.F b/src/qs_fb_com_tasks_types.F index 6d76e7e54b..f6cf764b0e 100644 --- a/src/qs_fb_com_tasks_types.F +++ b/src/qs_fb_com_tasks_types.F @@ -7,7 +7,7 @@ MODULE qs_fb_com_tasks_types - USE dbcsr_api, ONLY: dbcsr_get_block_p,& + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& dbcsr_get_info,& dbcsr_put_block,& dbcsr_type diff --git a/src/qs_fb_distribution_methods.F b/src/qs_fb_distribution_methods.F index c22ddab9f4..eb3776e21c 100644 --- a/src/qs_fb_distribution_methods.F +++ b/src/qs_fb_distribution_methods.F @@ -8,16 +8,16 @@ MODULE qs_fb_distribution_methods USE cell_types, ONLY: cell_type - 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 dbcsr_api, ONLY: dbcsr_distribution_get,& + USE cp_dbcsr_api, ONLY: dbcsr_distribution_get,& dbcsr_distribution_type,& dbcsr_get_info,& dbcsr_nblkcols_total,& dbcsr_p_type,& dbcsr_type + USE cp_log_handling, ONLY: cp_get_default_logger,& + cp_logger_type + USE cp_output_handling, ONLY: cp_print_key_finished_output,& + cp_print_key_unit_nr USE input_section_types, ONLY: section_vals_type USE kinds, ONLY: dp USE message_passing, ONLY: mp_para_env_type diff --git a/src/qs_fb_env_methods.F b/src/qs_fb_env_methods.F index 126980ec70..32306de754 100644 --- a/src/qs_fb_env_methods.F +++ b/src/qs_fb_env_methods.F @@ -15,6 +15,11 @@ 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_api, ONLY: & + 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 cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& dbcsr_allocate_matrix_set,& dbcsr_deallocate_matrix_set @@ -41,11 +46,6 @@ MODULE qs_fb_env_methods USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr USE cp_units, ONLY: cp_unit_from_cp2k - USE dbcsr_api, ONLY: & - 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,& cholesky_off,& diff --git a/src/qs_fb_filter_matrix_methods.F b/src/qs_fb_filter_matrix_methods.F index ceb2032c6e..5c03bbec8e 100644 --- a/src/qs_fb_filter_matrix_methods.F +++ b/src/qs_fb_filter_matrix_methods.F @@ -9,7 +9,7 @@ MODULE qs_fb_filter_matrix_methods USE atomic_kind_types, ONLY: atomic_kind_type,& get_atomic_kind - USE dbcsr_api, ONLY: dbcsr_create,& + USE cp_dbcsr_api, ONLY: dbcsr_create,& dbcsr_distribution_type,& dbcsr_finalize,& dbcsr_get_info,& diff --git a/src/qs_fermi_contact.F b/src/qs_fermi_contact.F index 64c65e28a7..12a73b6031 100644 --- a/src/qs_fermi_contact.F +++ b/src/qs_fermi_contact.F @@ -18,6 +18,8 @@ MODULE qs_fermi_contact USE block_p_types, ONLY: block_p_type USE cell_types, ONLY: cell_type,& pbc + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& + dbcsr_p_type USE cp_dbcsr_output, ONLY: cp_dbcsr_write_sparse_matrix USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_type @@ -25,8 +27,6 @@ MODULE qs_fermi_contact cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_get_block_p,& - dbcsr_p_type USE input_section_types, ONLY: section_vals_val_get USE kinds, ONLY: dp USE message_passing, ONLY: mp_para_env_type diff --git a/src/qs_force.F b/src/qs_force.F index 5bf236ddbc..e3929ec575 100644 --- a/src/qs_force.F +++ b/src/qs_force.F @@ -13,6 +13,9 @@ 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_api, ONLY: dbcsr_copy,& + dbcsr_p_type,& + dbcsr_set USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& dbcsr_deallocate_matrix_set USE cp_dbcsr_output, ONLY: cp_dbcsr_write_sparse_matrix @@ -23,9 +26,6 @@ MODULE qs_force cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_copy,& - dbcsr_p_type,& - dbcsr_set USE dft_plus_u, ONLY: plus_u USE ec_env_types, ONLY: energy_correction_type USE efield_utils, ONLY: calculate_ecore_efield,& diff --git a/src/qs_gamma2kp.F b/src/qs_gamma2kp.F index 539909db1e..d84caeadc6 100644 --- a/src/qs_gamma2kp.F +++ b/src/qs_gamma2kp.F @@ -12,9 +12,9 @@ !> \author JGH ! ************************************************************************************************** MODULE qs_gamma2kp - USE cp_subsys_types, ONLY: cp_subsys_type - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_p_type + USE cp_subsys_types, ONLY: cp_subsys_type USE input_constants, ONLY: atomic_guess,& xc_none USE input_section_types, ONLY: section_vals_get_subs_vals,& diff --git a/src/qs_initial_guess.F b/src/qs_initial_guess.F index 96e36c6565..ed8f279691 100644 --- a/src/qs_initial_guess.F +++ b/src/qs_initial_guess.F @@ -18,6 +18,12 @@ MODULE qs_initial_guess USE basis_set_types, ONLY: get_gto_basis_set,& gto_basis_set_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_checksum, dbcsr_copy, dbcsr_dot, dbcsr_filter, dbcsr_get_diag, dbcsr_get_num_blocks, & + dbcsr_get_occupation, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & + dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, & + dbcsr_nfullrows_total, dbcsr_p_type, dbcsr_release, dbcsr_scale, dbcsr_set, & + dbcsr_set_diag, dbcsr_type, dbcsr_verify_matrix USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& copy_fm_to_dbcsr,& cp_dbcsr_sm_fm_multiply,& @@ -36,12 +42,6 @@ MODULE qs_initial_guess cp_to_string USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: & - dbcsr_checksum, dbcsr_copy, dbcsr_dot, dbcsr_filter, dbcsr_get_diag, dbcsr_get_num_blocks, & - dbcsr_get_occupation, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & - dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, & - dbcsr_nfullrows_total, dbcsr_p_type, dbcsr_release, dbcsr_scale, dbcsr_set, & - dbcsr_set_diag, dbcsr_type, dbcsr_verify_matrix USE external_potential_types, ONLY: all_potential_type,& gth_potential_type,& sgp_potential_type diff --git a/src/qs_integrate_potential_product.F b/src/qs_integrate_potential_product.F index b151eba1a9..80fe17c296 100644 --- a/src/qs_integrate_potential_product.F +++ b/src/qs_integrate_potential_product.F @@ -38,12 +38,12 @@ 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 dbcsr_api, ONLY: dbcsr_copy,& + USE cp_dbcsr_api, ONLY: dbcsr_copy,& dbcsr_finalize,& dbcsr_get_block_p,& dbcsr_p_type,& dbcsr_type + USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set USE gaussian_gridlevels, ONLY: gridlevel_info_type USE grid_api, ONLY: grid_integrate_task_list,& integrate_pgf_product diff --git a/src/qs_integrate_potential_single.F b/src/qs_integrate_potential_single.F index 4b825f87d1..f56793886a 100644 --- a/src/qs_integrate_potential_single.F +++ b/src/qs_integrate_potential_single.F @@ -38,7 +38,7 @@ MODULE qs_integrate_potential_single USE cell_types, ONLY: cell_type,& pbc USE cp_control_types, ONLY: dft_control_type - USE dbcsr_api, ONLY: dbcsr_get_block_p,& + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& dbcsr_type USE external_potential_types, ONLY: get_potential,& gth_potential_type diff --git a/src/qs_kernel_methods.F b/src/qs_kernel_methods.F index 9ef540af52..de3daeadd8 100644 --- a/src/qs_kernel_methods.F +++ b/src/qs_kernel_methods.F @@ -7,10 +7,10 @@ MODULE qs_kernel_methods USE cp_control_types, ONLY: dft_control_type - USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set - USE dbcsr_api, ONLY: dbcsr_distribution_type,& + USE cp_dbcsr_api, ONLY: dbcsr_distribution_type,& dbcsr_init_p,& dbcsr_p_type + USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set USE input_section_types, ONLY: section_get_ival,& section_get_lval,& section_get_rval,& diff --git a/src/qs_kinetic.F b/src/qs_kinetic.F index 5279f25e46..681fb0a075 100644 --- a/src/qs_kinetic.F +++ b/src/qs_kinetic.F @@ -24,12 +24,12 @@ MODULE qs_kinetic gto_basis_set_type USE block_p_types, ONLY: block_p_type USE cp_control_types, ONLY: dft_control_type - USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set - USE dbcsr_api, ONLY: dbcsr_filter,& + USE cp_dbcsr_api, ONLY: dbcsr_filter,& dbcsr_finalize,& dbcsr_get_block_p,& dbcsr_p_type,& dbcsr_type + USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set USE kinds, ONLY: dp,& int_8 USE kpoint_types, ONLY: get_kpoint_info,& diff --git a/src/qs_kpp1_env_methods.F b/src/qs_kpp1_env_methods.F index 2a759f7fa6..5576c10637 100644 --- a/src/qs_kpp1_env_methods.F +++ b/src/qs_kpp1_env_methods.F @@ -17,6 +17,11 @@ MODULE qs_kpp1_env_methods get_admm_env USE atomic_kind_types, ONLY: atomic_kind_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_add,& + dbcsr_copy,& + dbcsr_p_type,& + dbcsr_scale,& + dbcsr_set USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& dbcsr_deallocate_matrix_set USE cp_log_handling, ONLY: cp_get_default_logger,& @@ -25,11 +30,6 @@ MODULE qs_kpp1_env_methods USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_add,& - dbcsr_copy,& - dbcsr_p_type,& - dbcsr_scale,& - dbcsr_set USE hartree_local_methods, ONLY: Vh_1c_gg_integrals USE input_constants, ONLY: do_admm_aux_exch_func_none,& do_method_gapw,& diff --git a/src/qs_kpp1_env_types.F b/src/qs_kpp1_env_types.F index 64dfa00ba4..bff3fd94e7 100644 --- a/src/qs_kpp1_env_types.F +++ b/src/qs_kpp1_env_types.F @@ -12,7 +12,7 @@ !> \author Fawzi Mohamed ! ************************************************************************************************** MODULE qs_kpp1_env_types - USE dbcsr_api, ONLY: dbcsr_deallocate_matrix,& + USE cp_dbcsr_api, ONLY: dbcsr_deallocate_matrix,& dbcsr_p_type USE xc_derivative_set_types, ONLY: xc_derivative_set_type,& xc_dset_release diff --git a/src/qs_ks_apply_restraints.F b/src/qs_ks_apply_restraints.F index d4199eceed..1ff23171d0 100644 --- a/src/qs_ks_apply_restraints.F +++ b/src/qs_ks_apply_restraints.F @@ -10,11 +10,11 @@ ! ************************************************************************************************** MODULE qs_ks_apply_restraints USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& copy_fm_to_dbcsr USE cp_fm_types, ONLY: cp_fm_create,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type USE input_constants, ONLY: cdft_charge_constraint,& outer_scf_becke_constraint,& outer_scf_hirshfeld_constraint diff --git a/src/qs_ks_atom.F b/src/qs_ks_atom.F index 29b6665540..f2bbcf1224 100644 --- a/src/qs_ks_atom.F +++ b/src/qs_ks_atom.F @@ -19,7 +19,7 @@ MODULE qs_ks_atom gto_basis_set_type USE cp_array_utils, ONLY: cp_2d_r_p_type USE cp_control_types, ONLY: dft_control_type - USE dbcsr_api, ONLY: dbcsr_get_block_p,& + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& dbcsr_p_type USE kinds, ONLY: dp,& int_8 diff --git a/src/qs_ks_methods.F b/src/qs_ks_methods.F index 6f4b74d16b..c4dc41fb93 100644 --- a/src/qs_ks_methods.F +++ b/src/qs_ks_methods.F @@ -33,6 +33,10 @@ MODULE qs_ks_methods get_admm_env USE cell_types, ONLY: cell_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_filter, dbcsr_get_info, dbcsr_multiply, & + dbcsr_p_type, dbcsr_release, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, & + dbcsr_type_symmetric USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& dbcsr_copy_columns_hack @@ -43,10 +47,6 @@ MODULE qs_ks_methods cp_logger_type USE cp_output_handling, ONLY: cp_p_file,& cp_print_key_should_output - USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_filter, dbcsr_get_info, dbcsr_multiply, & - dbcsr_p_type, dbcsr_release, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, & - dbcsr_type_symmetric USE dft_plus_u, ONLY: plus_u USE hartree_local_methods, ONLY: Vh_1c_gg_integrals USE hartree_local_types, ONLY: ecoul_1center_type diff --git a/src/qs_ks_qmmm_types.F b/src/qs_ks_qmmm_types.F index 2e55e83d7b..6cde704d61 100644 --- a/src/qs_ks_qmmm_types.F +++ b/src/qs_ks_qmmm_types.F @@ -11,10 +11,10 @@ !> \author Teodoro Laino ! ************************************************************************************************** MODULE qs_ks_qmmm_types + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set USE cube_utils, ONLY: cube_info_type,& destroy_cube_info - 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_reference.F b/src/qs_ks_reference.F index 0875ba46b3..a2e5d6d2a7 100644 --- a/src/qs_ks_reference.F +++ b/src/qs_ks_reference.F @@ -16,7 +16,7 @@ MODULE qs_ks_reference get_admm_env USE atomic_kind_types, ONLY: atomic_kind_type USE cp_control_types, ONLY: dft_control_type - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE hartree_local_methods, ONLY: Vh_1c_gg_integrals,& init_coulomb_local USE hartree_local_types, ONLY: hartree_local_create,& diff --git a/src/qs_ks_types.F b/src/qs_ks_types.F index b1edb1ead9..024a4393c5 100644 --- a/src/qs_ks_types.F +++ b/src/qs_ks_types.F @@ -20,12 +20,12 @@ MODULE qs_ks_types cp_blacs_env_type USE cp_control_types, ONLY: dft_control_release,& dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_distribution_release,& + dbcsr_distribution_type,& + dbcsr_p_type USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set USE cp_result_types, ONLY: cp_result_type USE cp_subsys_types, ONLY: cp_subsys_type - USE dbcsr_api, ONLY: dbcsr_distribution_release,& - dbcsr_distribution_type,& - dbcsr_p_type USE distribution_1d_types, ONLY: distribution_1d_type USE distribution_2d_types, ONLY: distribution_2d_release,& distribution_2d_retain,& diff --git a/src/qs_ks_utils.F b/src/qs_ks_utils.F index 9d187632a3..165417146f 100644 --- a/src/qs_ks_utils.F +++ b/src/qs_ks_utils.F @@ -25,6 +25,10 @@ MODULE qs_ks_utils USE atomic_kind_types, ONLY: atomic_kind_type USE cell_types, ONLY: cell_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_add, dbcsr_copy, dbcsr_deallocate_matrix, dbcsr_dot, dbcsr_get_info, dbcsr_init_p, & + dbcsr_multiply, dbcsr_p_type, dbcsr_release_p, dbcsr_scale, dbcsr_scale_by_vector, & + dbcsr_set, dbcsr_type USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& copy_fm_to_dbcsr,& cp_dbcsr_plus_fm_fm_t,& @@ -48,10 +52,6 @@ MODULE qs_ks_utils cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_copy, dbcsr_deallocate_matrix, dbcsr_dot, dbcsr_get_info, dbcsr_init_p, & - dbcsr_multiply, dbcsr_p_type, dbcsr_release_p, dbcsr_scale, dbcsr_scale_by_vector, & - dbcsr_set, dbcsr_type USE hfx_admm_utils, ONLY: tddft_hfx_matrix USE hfx_derivatives, ONLY: derivatives_four_center USE hfx_types, ONLY: hfx_type diff --git a/src/qs_linres_atom_current.F b/src/qs_linres_atom_current.F index e4a7f3d107..33b5cd3b43 100644 --- a/src/qs_linres_atom_current.F +++ b/src/qs_linres_atom_current.F @@ -23,9 +23,9 @@ MODULE qs_linres_atom_current USE cell_types, ONLY: cell_type,& pbc USE cp_control_types, ONLY: dft_control_type - USE cp_log_handling, ONLY: cp_logger_get_default_io_unit - USE dbcsr_api, ONLY: dbcsr_get_block_p,& + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& dbcsr_p_type + USE cp_log_handling, ONLY: cp_logger_get_default_io_unit USE input_constants, ONLY: current_gauge_atom,& current_gauge_r,& current_gauge_r_and_step_func diff --git a/src/qs_linres_current.F b/src/qs_linres_current.F index 93bbc6535a..5ca4de3433 100644 --- a/src/qs_linres_current.F +++ b/src/qs_linres_current.F @@ -24,6 +24,10 @@ MODULE qs_linres_current USE cp_array_utils, ONLY: cp_2d_i_p_type,& cp_2d_r_p_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_add_block_node, dbcsr_convert_offsets_to_sizes, 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 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,& @@ -51,10 +55,6 @@ MODULE qs_linres_current USE cube_utils, ONLY: compute_cube_center,& cube_info_type,& return_cube - USE dbcsr_api, ONLY: & - dbcsr_add_block_node, dbcsr_convert_offsets_to_sizes, 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 grid_api, ONLY: & GRID_FUNC_AB, GRID_FUNC_ADBmDAB_X, GRID_FUNC_ADBmDAB_Y, GRID_FUNC_ADBmDAB_Z, & diff --git a/src/qs_linres_current_utils.F b/src/qs_linres_current_utils.F index 55f175939a..238aa4f6b5 100644 --- a/src/qs_linres_current_utils.F +++ b/src/qs_linres_current_utils.F @@ -26,6 +26,13 @@ MODULE qs_linres_current_utils USE cp_array_utils, ONLY: cp_2d_i_p_type,& cp_2d_r_p_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_convert_offsets_to_sizes,& + dbcsr_copy,& + dbcsr_create,& + dbcsr_distribution_type,& + dbcsr_p_type,& + dbcsr_set,& + dbcsr_type_antisymmetric USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply,& dbcsr_allocate_matrix_set,& @@ -47,13 +54,6 @@ MODULE qs_linres_current_utils cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_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_epr_nablavks.F b/src/qs_linres_epr_nablavks.F index 4778129f2f..1d881a2480 100644 --- a/src/qs_linres_epr_nablavks.F +++ b/src/qs_linres_epr_nablavks.F @@ -16,6 +16,7 @@ MODULE qs_linres_epr_nablavks get_atomic_kind USE cell_types, ONLY: cell_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_type USE cp_output_handling, ONLY: cp_p_file,& @@ -23,7 +24,6 @@ MODULE qs_linres_epr_nablavks cp_print_key_should_output,& cp_print_key_unit_nr USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube - USE dbcsr_api, ONLY: dbcsr_p_type USE external_potential_types, ONLY: all_potential_type,& get_potential,& gth_potential_type,& diff --git a/src/qs_linres_epr_ownutils.F b/src/qs_linres_epr_ownutils.F index b28db49dfd..3bba00bec0 100644 --- a/src/qs_linres_epr_ownutils.F +++ b/src/qs_linres_epr_ownutils.F @@ -15,13 +15,13 @@ MODULE qs_linres_epr_ownutils get_atomic_kind USE cell_types, ONLY: cell_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_type USE cp_output_handling, ONLY: cp_p_file,& cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_p_type USE input_section_types, ONLY: section_vals_get_subs_vals,& section_vals_type,& section_vals_val_get diff --git a/src/qs_linres_issc_utils.F b/src/qs_linres_issc_utils.F index 19156cc38c..6e5563e0ce 100644 --- a/src/qs_linres_issc_utils.F +++ b/src/qs_linres_issc_utils.F @@ -22,6 +22,14 @@ MODULE qs_linres_issc_utils USE cell_types, ONLY: cell_type,& pbc USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_convert_offsets_to_sizes,& + dbcsr_copy,& + dbcsr_create,& + dbcsr_distribution_type,& + dbcsr_p_type,& + dbcsr_set,& + dbcsr_type_antisymmetric,& + dbcsr_type_symmetric USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply,& dbcsr_allocate_matrix_set,& @@ -44,14 +52,6 @@ MODULE qs_linres_issc_utils cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_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_kernel.F b/src/qs_linres_kernel.F index 9704b3bb98..176e803fb9 100644 --- a/src/qs_linres_kernel.F +++ b/src/qs_linres_kernel.F @@ -17,6 +17,12 @@ MODULE qs_linres_kernel USE atomic_kind_types, ONLY: atomic_kind_type,& get_atomic_kind USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_add,& + dbcsr_copy,& + dbcsr_create,& + dbcsr_deallocate_matrix,& + dbcsr_p_type,& + dbcsr_set USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply,& dbcsr_allocate_matrix_set,& dbcsr_deallocate_matrix_set @@ -25,12 +31,6 @@ MODULE qs_linres_kernel USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_type,& cp_to_string - USE dbcsr_api, ONLY: dbcsr_add,& - dbcsr_copy,& - dbcsr_create,& - dbcsr_deallocate_matrix,& - dbcsr_p_type,& - dbcsr_set USE hartree_local_methods, ONLY: Vh_1c_gg_integrals USE hfx_energy_potential, ONLY: integrate_four_center USE hfx_ri, ONLY: hfx_ri_update_ks diff --git a/src/qs_linres_methods.F b/src/qs_linres_methods.F index bc4b2ad98e..74a69cc703 100644 --- a/src/qs_linres_methods.F +++ b/src/qs_linres_methods.F @@ -14,6 +14,11 @@ ! ************************************************************************************************** MODULE qs_linres_methods USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_checksum,& + dbcsr_copy,& + dbcsr_p_type,& + dbcsr_set,& + dbcsr_type USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply USE cp_external_control, ONLY: external_control USE cp_files, ONLY: close_file,& @@ -38,11 +43,6 @@ MODULE qs_linres_methods cp_print_key_generate_filename,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_checksum,& - dbcsr_copy,& - dbcsr_p_type,& - dbcsr_set,& - dbcsr_type USE input_constants, ONLY: do_loc_none,& op_loc_berry,& ot_precond_none,& diff --git a/src/qs_linres_module.F b/src/qs_linres_module.F index c82579f773..470c24d9f9 100644 --- a/src/qs_linres_module.F +++ b/src/qs_linres_module.F @@ -21,11 +21,11 @@ MODULE qs_linres_module Weber2009,& cite_reference USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type 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 dbcsr_api, ONLY: dbcsr_p_type USE force_env_types, ONLY: force_env_get,& force_env_type,& use_qmmm,& diff --git a/src/qs_linres_op.F b/src/qs_linres_op.F index 7917511f24..505fc0ed69 100644 --- a/src/qs_linres_op.F +++ b/src/qs_linres_op.F @@ -27,6 +27,12 @@ MODULE qs_linres_op cp_cfm_set_all,& cp_cfm_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_checksum, dbcsr_convert_offsets_to_sizes, dbcsr_copy, dbcsr_create, & + dbcsr_deallocate_matrix, dbcsr_distribution_type, dbcsr_get_block_p, & + dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, & + dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, dbcsr_set, dbcsr_type, & + dbcsr_type_antisymmetric, dbcsr_type_no_symmetry USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply,& dbcsr_allocate_matrix_set,& @@ -43,12 +49,6 @@ MODULE qs_linres_op cp_to_string USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: & - dbcsr_checksum, dbcsr_convert_offsets_to_sizes, dbcsr_copy, dbcsr_create, & - dbcsr_deallocate_matrix, dbcsr_distribution_type, dbcsr_get_block_p, & - dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, & - dbcsr_iterator_stop, dbcsr_iterator_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_linres_polar_utils.F b/src/qs_linres_polar_utils.F index 1acc0b4007..cef32c088e 100644 --- a/src/qs_linres_polar_utils.F +++ b/src/qs_linres_polar_utils.F @@ -19,6 +19,7 @@ MODULE qs_linres_polar_utils cite_reference USE cell_types, ONLY: cell_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE cp_fm_basic_linalg, ONLY: cp_fm_trace USE cp_fm_struct, ONLY: cp_fm_struct_create,& cp_fm_struct_release,& @@ -39,7 +40,6 @@ MODULE qs_linres_polar_utils USE cp_result_methods, ONLY: cp_results_erase,& put_results USE cp_result_types, ONLY: cp_result_type - USE dbcsr_api, ONLY: dbcsr_p_type USE force_env_types, ONLY: force_env_get,& force_env_type USE input_section_types, ONLY: section_vals_get_subs_vals,& diff --git a/src/qs_linres_types.F b/src/qs_linres_types.F index d55f24b159..8ecc4c8bc7 100644 --- a/src/qs_linres_types.F +++ b/src/qs_linres_types.F @@ -17,11 +17,11 @@ MODULE qs_linres_types gto_basis_set_type USE cp_array_utils, ONLY: cp_2d_i_p_type,& cp_2d_r_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE cp_fm_struct, ONLY: cp_fm_struct_p_type,& cp_fm_struct_type USE cp_fm_types, ONLY: cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type USE kinds, ONLY: dp USE qs_grid_atom, ONLY: grid_atom_type USE qs_harmonics_atom, ONLY: harmonics_atom_type diff --git a/src/qs_loc_main.F b/src/qs_loc_main.F index be42384930..c9519e30be 100644 --- a/src/qs_loc_main.F +++ b/src/qs_loc_main.F @@ -23,6 +23,11 @@ MODULE qs_loc_main USE atomic_kind_types, ONLY: atomic_kind_type USE cell_types, ONLY: cell_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_create,& + dbcsr_p_type,& + dbcsr_set,& + dbcsr_type,& + dbcsr_type_symmetric USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply,& dbcsr_allocate_matrix_set,& @@ -33,11 +38,6 @@ MODULE qs_loc_main USE cp_fm_types, ONLY: & cp_fm_create, cp_fm_get_info, cp_fm_get_submatrix, cp_fm_init_random, cp_fm_release, & cp_fm_set_all, cp_fm_set_submatrix, cp_fm_to_fm, cp_fm_type - USE dbcsr_api, ONLY: dbcsr_create,& - dbcsr_p_type,& - dbcsr_set,& - dbcsr_type,& - dbcsr_type_symmetric USE input_constants, ONLY: & do_loc_cpo_atomic, do_loc_cpo_random, do_loc_cpo_restart, do_loc_cpo_space_nmo, & do_loc_cpo_space_wan, op_loc_berry, op_loc_boys, op_loc_pipek, state_loc_list diff --git a/src/qs_loc_methods.F b/src/qs_loc_methods.F index bf42014db2..8de5f6cef8 100644 --- a/src/qs_loc_methods.F +++ b/src/qs_loc_methods.F @@ -25,6 +25,10 @@ MODULE qs_loc_methods USE cell_types, ONLY: cell_type,& pbc USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_copy,& + dbcsr_deallocate_matrix,& + dbcsr_p_type,& + dbcsr_set USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& cp_dbcsr_sm_fm_multiply USE cp_fm_basic_linalg, ONLY: cp_fm_rot_cols,& @@ -53,10 +57,6 @@ MODULE qs_loc_methods cp_print_key_unit_nr USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube USE cp_units, ONLY: cp_unit_from_cp2k - USE dbcsr_api, ONLY: dbcsr_copy,& - dbcsr_deallocate_matrix,& - dbcsr_p_type,& - dbcsr_set USE input_constants, ONLY: & do_loc_crazy, do_loc_direct, do_loc_gapo, do_loc_jacobi, do_loc_l1_norm_sd, do_loc_none, & do_loc_scdm, dump_dcd, dump_dcd_aligned_cell, dump_xmol diff --git a/src/qs_loc_states.F b/src/qs_loc_states.F index 8ac23bab2a..df3a2556da 100644 --- a/src/qs_loc_states.F +++ b/src/qs_loc_states.F @@ -11,13 +11,13 @@ MODULE qs_loc_states USE cp_array_utils, ONLY: cp_1d_r_p_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE cp_fm_types, ONLY: cp_fm_type USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_io_unit,& cp_logger_type USE cp_output_handling, ONLY: cp_p_file,& cp_print_key_should_output - USE dbcsr_api, ONLY: dbcsr_p_type USE input_section_types, ONLY: section_get_lval,& section_vals_get_subs_vals,& section_vals_type diff --git a/src/qs_loc_types.F b/src/qs_loc_types.F index 886fdf491b..e95a8f08b2 100644 --- a/src/qs_loc_types.F +++ b/src/qs_loc_types.F @@ -28,10 +28,10 @@ MODULE qs_loc_types cell_retain,& cell_type USE cp_array_utils, ONLY: cp_2d_r_p_type + USE cp_dbcsr_api, ONLY: dbcsr_deallocate_matrix,& + dbcsr_p_type USE cp_fm_types, ONLY: cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_deallocate_matrix,& - dbcsr_p_type USE distribution_1d_types, ONLY: distribution_1d_release,& distribution_1d_retain,& distribution_1d_type diff --git a/src/qs_loc_utils.F b/src/qs_loc_utils.F index 7f5582e9ba..0e7eb9cabc 100644 --- a/src/qs_loc_utils.F +++ b/src/qs_loc_utils.F @@ -21,6 +21,11 @@ MODULE qs_loc_utils pbc USE cp_array_utils, ONLY: cp_1d_r_p_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_copy,& + dbcsr_get_block_p,& + dbcsr_p_type,& + dbcsr_set,& + dbcsr_type USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply USE cp_files, ONLY: close_file,& open_file @@ -41,11 +46,6 @@ MODULE qs_loc_utils cp_print_key_generate_filename,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_copy,& - dbcsr_get_block_p,& - dbcsr_p_type,& - dbcsr_set,& - dbcsr_type USE distribution_1d_types, ONLY: distribution_1d_type USE input_constants, ONLY: & do_loc_crazy, do_loc_direct, do_loc_gapo, do_loc_jacobi, do_loc_l1_norm_sd, do_loc_none, & diff --git a/src/qs_local_properties.F b/src/qs_local_properties.F index 5067aa7377..40e8ac45e3 100644 --- a/src/qs_local_properties.F +++ b/src/qs_local_properties.F @@ -17,14 +17,14 @@ MODULE qs_local_properties Rogers2002,& cite_reference USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_copy,& + dbcsr_p_type,& + dbcsr_set,& + dbcsr_type USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_io_unit,& cp_logger_type - USE dbcsr_api, ONLY: dbcsr_copy,& - dbcsr_p_type,& - dbcsr_set,& - dbcsr_type USE input_section_types, ONLY: section_vals_get_subs_vals,& section_vals_type USE kinds, ONLY: dp diff --git a/src/qs_localization_methods.F b/src/qs_localization_methods.F index 6f1124b2a5..bb1d679cd0 100644 --- a/src/qs_localization_methods.F +++ b/src/qs_localization_methods.F @@ -30,6 +30,7 @@ MODULE qs_localization_methods cp_cfm_create, cp_cfm_get_element, cp_cfm_get_info, cp_cfm_get_submatrix, cp_cfm_release, & cp_cfm_set_all, cp_cfm_set_submatrix, cp_cfm_to_cfm, cp_cfm_to_fm, cp_cfm_type, & cp_fm_to_cfm + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply USE cp_external_control, ONLY: external_control USE cp_fm_basic_linalg, ONLY: cp_fm_frobenius_norm,& @@ -52,7 +53,6 @@ MODULE qs_localization_methods cp_fm_to_fm, cp_fm_to_fm_submat, cp_fm_type USE cp_log_handling, ONLY: cp_logger_get_default_io_unit,& cp_logger_get_default_unit_nr - USE dbcsr_api, ONLY: dbcsr_p_type USE kahan_sum, ONLY: accurate_sum USE kinds, ONLY: dp USE machine, ONLY: m_flush,& diff --git a/src/qs_matrix_w.F b/src/qs_matrix_w.F index 0ea7e3c361..22cee54af5 100644 --- a/src/qs_matrix_w.F +++ b/src/qs_matrix_w.F @@ -13,14 +13,14 @@ ! ************************************************************************************************** MODULE qs_matrix_w USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type,& + dbcsr_set USE cp_fm_struct, ONLY: cp_fm_struct_create,& cp_fm_struct_release,& cp_fm_struct_type USE cp_fm_types, ONLY: cp_fm_create,& cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type,& - dbcsr_set USE kinds, ONLY: dp USE kpoint_methods, ONLY: kpoint_density_matrices,& kpoint_density_transform diff --git a/src/qs_mfp.F b/src/qs_mfp.F index 9b94a41e0a..acd7f3913d 100644 --- a/src/qs_mfp.F +++ b/src/qs_mfp.F @@ -11,6 +11,14 @@ MODULE qs_mfp USE cell_types, ONLY: cell_type USE commutator_rpnl, ONLY: build_com_vnl_giao USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_add,& + dbcsr_copy,& + dbcsr_desymmetrize,& + dbcsr_get_block_p,& + dbcsr_p_type,& + dbcsr_scale,& + dbcsr_set,& + dbcsr_type USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply USE cp_fm_basic_linalg, ONLY: cp_fm_trace USE cp_fm_types, ONLY: cp_fm_create,& @@ -22,14 +30,6 @@ MODULE qs_mfp cp_logger_type USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_add,& - dbcsr_copy,& - dbcsr_desymmetrize,& - dbcsr_get_block_p,& - dbcsr_p_type,& - dbcsr_scale,& - dbcsr_set,& - dbcsr_type USE input_section_types, ONLY: section_vals_get_subs_vals,& section_vals_type USE kinds, ONLY: dp diff --git a/src/qs_mixing_utils.F b/src/qs_mixing_utils.F index 31b299064c..846e875286 100644 --- a/src/qs_mixing_utils.F +++ b/src/qs_mixing_utils.F @@ -9,13 +9,13 @@ MODULE qs_mixing_utils 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_create,& + USE cp_dbcsr_api, ONLY: dbcsr_create,& dbcsr_p_type,& dbcsr_set,& dbcsr_type,& dbcsr_type_symmetric + USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl + USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set USE distribution_1d_types, ONLY: distribution_1d_type USE kinds, ONLY: dp USE message_passing, ONLY: mp_para_env_type diff --git a/src/qs_mo_io.F b/src/qs_mo_io.F index 4fa4178b3d..f49e80d3d9 100644 --- a/src/qs_mo_io.F +++ b/src/qs_mo_io.F @@ -25,6 +25,12 @@ MODULE qs_mo_io get_atomic_kind_set USE basis_set_types, ONLY: get_gto_basis_set,& gto_basis_set_type + USE cp_dbcsr_api, ONLY: dbcsr_binary_write,& + dbcsr_checksum,& + dbcsr_create,& + dbcsr_p_type,& + dbcsr_release,& + dbcsr_type USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& copy_fm_to_dbcsr USE cp_files, ONLY: close_file,& @@ -45,12 +51,6 @@ MODULE qs_mo_io cp_print_key_generate_filename,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_binary_write,& - dbcsr_checksum,& - dbcsr_create,& - dbcsr_p_type,& - dbcsr_release,& - dbcsr_type USE input_section_types, ONLY: section_vals_get_subs_vals,& section_vals_type,& section_vals_val_get diff --git a/src/qs_mo_methods.F b/src/qs_mo_methods.F index c3a42e57ca..51e8425b14 100644 --- a/src/qs_mo_methods.F +++ b/src/qs_mo_methods.F @@ -16,6 +16,14 @@ MODULE qs_mo_methods USE admm_utils, ONLY: admm_correct_for_eigenvalues,& admm_uncorrect_for_eigenvalues USE cp_blacs_env, ONLY: cp_blacs_env_type + USE cp_dbcsr_api, ONLY: dbcsr_copy,& + dbcsr_get_info,& + dbcsr_init_p,& + dbcsr_multiply,& + dbcsr_p_type,& + dbcsr_release_p,& + dbcsr_type,& + dbcsr_type_no_symmetry USE cp_dbcsr_diag, ONLY: cp_dbcsr_syevd,& cp_dbcsr_syevx USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& @@ -37,14 +45,6 @@ MODULE qs_mo_methods cp_fm_to_fm,& cp_fm_type USE cp_log_handling, ONLY: cp_logger_get_default_io_unit - USE dbcsr_api, ONLY: dbcsr_copy,& - dbcsr_get_info,& - dbcsr_init_p,& - dbcsr_multiply,& - dbcsr_p_type,& - dbcsr_release_p,& - dbcsr_type,& - dbcsr_type_no_symmetry USE kinds, ONLY: dp USE message_passing, ONLY: mp_para_env_type USE parallel_gemm_api, ONLY: parallel_gemm diff --git a/src/qs_mo_types.F b/src/qs_mo_types.F index 79302512f1..daed19449f 100644 --- a/src/qs_mo_types.F +++ b/src/qs_mo_types.F @@ -21,6 +21,10 @@ ! ************************************************************************************************** MODULE qs_mo_types + USE cp_dbcsr_api, ONLY: dbcsr_copy,& + dbcsr_init_p,& + dbcsr_release_p,& + dbcsr_type USE cp_dbcsr_operations, ONLY: dbcsr_copy_columns_hack USE cp_fm_pool_types, ONLY: cp_fm_pool_type,& fm_pool_create_fm @@ -30,10 +34,6 @@ MODULE qs_mo_types cp_fm_release,& cp_fm_to_fm,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_copy,& - dbcsr_init_p,& - dbcsr_release_p,& - dbcsr_type USE kinds, ONLY: dp #include "./base/base_uses.f90" diff --git a/src/qs_mom_methods.F b/src/qs_mom_methods.F index 80b768fed9..4b264e1491 100644 --- a/src/qs_mom_methods.F +++ b/src/qs_mom_methods.F @@ -13,6 +13,7 @@ MODULE qs_mom_methods Gilbert2008,& cite_reference USE cp_blacs_env, ONLY: cp_blacs_env_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale USE cp_fm_struct, ONLY: cp_fm_struct_create,& @@ -25,7 +26,6 @@ MODULE qs_mom_methods cp_fm_type,& cp_fm_vectorsnorm,& cp_fm_vectorssum - USE dbcsr_api, ONLY: dbcsr_p_type USE input_constants, ONLY: momproj_norm,& momproj_sum,& momtype_imom,& diff --git a/src/qs_moments.F b/src/qs_moments.F index 11318cdfc4..a74519cac8 100644 --- a/src/qs_moments.F +++ b/src/qs_moments.F @@ -35,6 +35,10 @@ MODULE qs_moments cp_cfm_release,& cp_cfm_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_distribution_type, dbcsr_dot, & + dbcsr_get_block_p, dbcsr_init_p, dbcsr_multiply, dbcsr_p_type, dbcsr_set, dbcsr_trace, & + dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, dbcsr_type_symmetric USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply,& dbcsr_allocate_matrix_set,& @@ -51,10 +55,6 @@ MODULE qs_moments USE cp_result_methods, ONLY: cp_results_erase,& put_results USE cp_result_types, ONLY: cp_result_type - USE dbcsr_api, ONLY: & - dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_distribution_type, dbcsr_dot, & - dbcsr_get_block_p, dbcsr_init_p, dbcsr_multiply, dbcsr_p_type, dbcsr_set, dbcsr_trace, & - dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, dbcsr_type_symmetric USE distribution_1d_types, ONLY: distribution_1d_type USE kinds, ONLY: default_string_length,& dp diff --git a/src/qs_nonscf.F b/src/qs_nonscf.F index 5280f3a7e6..2072389e41 100644 --- a/src/qs_nonscf.F +++ b/src/qs_nonscf.F @@ -13,12 +13,12 @@ ! ************************************************************************************************** MODULE qs_nonscf USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_copy,& + dbcsr_dot,& + dbcsr_p_type USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_io_unit,& cp_logger_type - USE dbcsr_api, ONLY: dbcsr_copy,& - dbcsr_dot,& - dbcsr_p_type USE input_section_types, ONLY: section_vals_get_subs_vals,& section_vals_type USE kinds, ONLY: dp diff --git a/src/qs_o3c_methods.F b/src/qs_o3c_methods.F index 5092b2fb2b..5a4dcc6a17 100644 --- a/src/qs_o3c_methods.F +++ b/src/qs_o3c_methods.F @@ -15,7 +15,7 @@ MODULE qs_o3c_methods USE ai_overlap3, ONLY: overlap3 USE basis_set_types, ONLY: gto_basis_set_p_type,& gto_basis_set_type - USE dbcsr_api, ONLY: dbcsr_get_block_p,& + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& dbcsr_p_type,& dbcsr_type USE kinds, ONLY: dp diff --git a/src/qs_operators_ao.F b/src/qs_operators_ao.F index ea0f81f7f0..eef0840525 100644 --- a/src/qs_operators_ao.F +++ b/src/qs_operators_ao.F @@ -20,14 +20,14 @@ MODULE qs_operators_ao USE block_p_types, ONLY: block_p_type USE cell_types, ONLY: cell_type,& pbc - USE cp_log_handling, ONLY: cp_get_default_logger,& - cp_logger_type - USE dbcsr_api, ONLY: dbcsr_get_block_p,& + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& dbcsr_get_matrix_type,& dbcsr_has_symmetry,& dbcsr_p_type,& dbcsr_type_antisymmetric,& dbcsr_type_no_symmetry + USE cp_log_handling, ONLY: cp_get_default_logger,& + cp_logger_type USE kinds, ONLY: default_string_length,& dp USE mathconstants, ONLY: pi diff --git a/src/qs_ot.F b/src/qs_ot.F index fe42bf08f6..972f839d66 100644 --- a/src/qs_ot.F +++ b/src/qs_ot.F @@ -14,18 +14,18 @@ ! ************************************************************************************************** MODULE qs_ot USE arnoldi_api, ONLY: arnoldi_extremal - USE cp_dbcsr_cholesky, ONLY: cp_dbcsr_cholesky_decompose,& - cp_dbcsr_cholesky_invert,& - cp_dbcsr_cholesky_restore - USE cp_dbcsr_diag, ONLY: cp_dbcsr_heevd,& - cp_dbcsr_syevd - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_add_on_diag, dbcsr_copy, dbcsr_distribution_type, dbcsr_filter, & dbcsr_frobenius_norm, dbcsr_gershgorin_norm, dbcsr_get_block_p, dbcsr_get_info, & dbcsr_get_occupation, dbcsr_hadamard_product, dbcsr_init_p, dbcsr_iterator_blocks_left, & dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, & dbcsr_multiply, dbcsr_release, dbcsr_release_p, dbcsr_scale, dbcsr_scale_by_vector, & dbcsr_set, dbcsr_transposed, dbcsr_type + USE cp_dbcsr_cholesky, ONLY: cp_dbcsr_cholesky_decompose,& + cp_dbcsr_cholesky_invert,& + cp_dbcsr_cholesky_restore + USE cp_dbcsr_diag, ONLY: cp_dbcsr_heevd,& + cp_dbcsr_syevd USE kinds, ONLY: dp USE message_passing, ONLY: mp_comm_type USE preconditioner, ONLY: apply_preconditioner diff --git a/src/qs_ot_eigensolver.F b/src/qs_ot_eigensolver.F index 682165be06..f700059e68 100644 --- a/src/qs_ot_eigensolver.F +++ b/src/qs_ot_eigensolver.F @@ -11,6 +11,9 @@ !> \author Joost VandeVondele (25.08.2002) ! ************************************************************************************************** MODULE qs_ot_eigensolver + USE cp_dbcsr_api, ONLY: & + dbcsr_copy, dbcsr_dot, dbcsr_init_p, dbcsr_multiply, dbcsr_p_type, dbcsr_release_p, & + dbcsr_scale, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry USE cp_dbcsr_cholesky, ONLY: cp_dbcsr_cholesky_decompose,& cp_dbcsr_cholesky_invert USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& @@ -20,9 +23,6 @@ MODULE qs_ot_eigensolver USE cp_fm_types, ONLY: cp_fm_get_info,& cp_fm_type USE cp_log_handling, ONLY: cp_logger_get_default_io_unit - USE dbcsr_api, ONLY: & - dbcsr_copy, dbcsr_dot, dbcsr_init_p, dbcsr_multiply, dbcsr_p_type, dbcsr_release_p, & - dbcsr_scale, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry USE kinds, ONLY: dp USE preconditioner_types, ONLY: preconditioner_in_use,& preconditioner_type diff --git a/src/qs_ot_minimizer.F b/src/qs_ot_minimizer.F index fb0e768bb9..bd10e99de9 100644 --- a/src/qs_ot_minimizer.F +++ b/src/qs_ot_minimizer.F @@ -13,10 +13,7 @@ ! ************************************************************************************************** MODULE qs_ot_minimizer - USE cp_log_handling, ONLY: cp_get_default_logger,& - cp_logger_get_default_unit_nr,& - cp_logger_type - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_copy,& dbcsr_dot,& dbcsr_get_info,& @@ -24,6 +21,9 @@ MODULE qs_ot_minimizer dbcsr_p_type,& dbcsr_scale,& dbcsr_set + USE cp_log_handling, ONLY: cp_get_default_logger,& + cp_logger_get_default_unit_nr,& + cp_logger_type USE kinds, ONLY: dp,& int_8 USE mathlib, ONLY: diamat_all diff --git a/src/qs_ot_scf.F b/src/qs_ot_scf.F index 39d81bde3f..621598700f 100644 --- a/src/qs_ot_scf.F +++ b/src/qs_ot_scf.F @@ -13,6 +13,10 @@ ! ************************************************************************************************** MODULE qs_ot_scf USE cp_array_utils, ONLY: cp_1d_r_p_type + USE cp_dbcsr_api, ONLY: & + dbcsr_copy, dbcsr_dot, dbcsr_get_diag, dbcsr_get_info, dbcsr_init_p, dbcsr_multiply, & + dbcsr_p_type, dbcsr_release, dbcsr_scale_by_vector, dbcsr_set, dbcsr_set_diag, dbcsr_type, & + dbcsr_type_no_symmetry USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr,& cp_dbcsr_m_by_n_from_row_template USE cp_fm_types, ONLY: cp_fm_type @@ -20,10 +24,6 @@ MODULE qs_ot_scf cp_logger_type USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: & - dbcsr_copy, dbcsr_dot, dbcsr_get_diag, dbcsr_get_info, dbcsr_init_p, dbcsr_multiply, & - dbcsr_p_type, dbcsr_release, dbcsr_scale_by_vector, dbcsr_set, dbcsr_set_diag, dbcsr_type, & - dbcsr_type_no_symmetry USE input_section_types, ONLY: section_vals_get,& section_vals_get_subs_vals,& section_vals_type diff --git a/src/qs_ot_types.F b/src/qs_ot_types.F index 859fc4b1d2..26730a9691 100644 --- a/src/qs_ot_types.F +++ b/src/qs_ot_types.F @@ -18,13 +18,7 @@ MODULE qs_ot_types cite_reference USE cp_blacs_env, ONLY: cp_blacs_env_release,& cp_blacs_env_type - USE cp_dbcsr_operations, ONLY: cp_dbcsr_m_by_n_from_row_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 dbcsr_api, ONLY: dbcsr_init_p,& + USE cp_dbcsr_api, ONLY: dbcsr_init_p,& dbcsr_p_type,& dbcsr_release_p,& dbcsr_set,& @@ -32,6 +26,12 @@ MODULE qs_ot_types dbcsr_type_complex_default,& dbcsr_type_no_symmetry,& dbcsr_type_real_8 + USE cp_dbcsr_operations, ONLY: cp_dbcsr_m_by_n_from_row_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 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 159ad21174..ec2ce95fa0 100644 --- a/src/qs_overlap.F +++ b/src/qs_overlap.F @@ -29,12 +29,12 @@ MODULE qs_overlap gto_basis_set_type 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: & + USE cp_dbcsr_api, ONLY: & 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 cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl + USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set USE kinds, ONLY: default_string_length,& dp,& int_8 diff --git a/src/qs_p_env_methods.F b/src/qs_p_env_methods.F index 008ca0bf42..e8beadeef8 100644 --- a/src/qs_p_env_methods.F +++ b/src/qs_p_env_methods.F @@ -21,6 +21,13 @@ MODULE qs_p_env_methods USE atomic_kind_types, ONLY: atomic_kind_type USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_add,& + dbcsr_copy,& + dbcsr_p_type,& + dbcsr_release,& + dbcsr_scale,& + dbcsr_set,& + dbcsr_type USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr,& cp_dbcsr_plus_fm_fm_t,& cp_dbcsr_sm_fm_multiply,& @@ -49,13 +56,6 @@ MODULE qs_p_env_methods cp_to_string USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_add,& - dbcsr_copy,& - dbcsr_p_type,& - dbcsr_release,& - dbcsr_scale,& - dbcsr_set,& - dbcsr_type USE hartree_local_methods, ONLY: init_coulomb_local USE hartree_local_types, ONLY: hartree_local_create USE input_constants, ONLY: do_admm_aux_exch_func_none,& diff --git a/src/qs_p_env_types.F b/src/qs_p_env_types.F index 4b3f923249..219ad22d81 100644 --- a/src/qs_p_env_types.F +++ b/src/qs_p_env_types.F @@ -12,10 +12,10 @@ !> \author Fawzi Mohamed ! ************************************************************************************************** MODULE qs_p_env_types + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set USE cp_fm_types, ONLY: cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type USE hartree_local_types, ONLY: hartree_local_release,& hartree_local_type USE preconditioner_types, ONLY: destroy_preconditioner,& diff --git a/src/qs_pdos.F b/src/qs_pdos.F index bba2cb0516..aca48d5a7a 100644 --- a/src/qs_pdos.F +++ b/src/qs_pdos.F @@ -22,6 +22,7 @@ MODULE qs_pdos pbc USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm USE cp_fm_diag, ONLY: cp_fm_power USE cp_fm_struct, ONLY: cp_fm_struct_create,& @@ -41,7 +42,6 @@ MODULE qs_pdos cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_p_type USE input_section_types, ONLY: section_vals_get,& section_vals_get_subs_vals,& section_vals_type,& diff --git a/src/qs_period_efield_types.F b/src/qs_period_efield_types.F index fb4591f639..97ccdbf069 100644 --- a/src/qs_period_efield_types.F +++ b/src/qs_period_efield_types.F @@ -15,8 +15,8 @@ MODULE qs_period_efield_types + USE cp_dbcsr_api, ONLY: 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_atom_methods.F b/src/qs_rho_atom_methods.F index 6254161f15..64d84f809e 100644 --- a/src/qs_rho_atom_methods.F +++ b/src/qs_rho_atom_methods.F @@ -14,7 +14,7 @@ MODULE qs_rho_atom_methods gto_basis_set_type USE cp_control_types, ONLY: dft_control_type,& gapw_control_type - USE dbcsr_api, ONLY: dbcsr_get_block_p,& + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& dbcsr_p_type USE kinds, ONLY: dp USE kpoint_types, ONLY: get_kpoint_info,& diff --git a/src/qs_rho_methods.F b/src/qs_rho_methods.F index d7f745d7d8..6d9d209557 100644 --- a/src/qs_rho_methods.F +++ b/src/qs_rho_methods.F @@ -16,13 +16,13 @@ MODULE qs_rho_methods USE admm_types, ONLY: get_admm_env USE atomic_kind_types, ONLY: atomic_kind_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_p_type, dbcsr_scale, dbcsr_set, dbcsr_type, & + dbcsr_type_antisymmetric, dbcsr_type_symmetric 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 dbcsr_api, ONLY: & - dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_p_type, dbcsr_scale, dbcsr_set, dbcsr_type, & - dbcsr_type_antisymmetric, dbcsr_type_symmetric USE kinds, ONLY: default_string_length,& dp USE kpoint_types, ONLY: get_kpoint_info,& diff --git a/src/qs_rho_types.F b/src/qs_rho_types.F index b05f304882..38804c1c1b 100644 --- a/src/qs_rho_types.F +++ b/src/qs_rho_types.F @@ -16,7 +16,7 @@ !> \author Fawzi Mohamed ! ************************************************************************************************** MODULE qs_rho_types - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_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 7a25c1eb44..0f2d55fb67 100644 --- a/src/qs_scf.F +++ b/src/qs_scf.F @@ -47,6 +47,13 @@ MODULE qs_scf USE atomic_kind_types, ONLY: atomic_kind_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_copy,& + dbcsr_deallocate_matrix,& + dbcsr_get_info,& + dbcsr_init_p,& + dbcsr_p_type,& + dbcsr_set,& + dbcsr_type USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& dbcsr_deallocate_matrix_set USE cp_files, ONLY: close_file @@ -69,13 +76,6 @@ MODULE qs_scf USE cp_result_methods, ONLY: get_results,& test_for_result USE cp_result_types, ONLY: cp_result_type - USE dbcsr_api, ONLY: dbcsr_copy,& - dbcsr_deallocate_matrix,& - dbcsr_get_info,& - dbcsr_init_p,& - dbcsr_p_type,& - dbcsr_set,& - dbcsr_type USE ec_env_types, ONLY: energy_correction_type USE input_constants, ONLY: & broyden_type_1, broyden_type_1_explicit, broyden_type_1_explicit_ls, broyden_type_1_ls, & diff --git a/src/qs_scf_block_davidson.F b/src/qs_scf_block_davidson.F index 80f4fd3fe0..1176fa7166 100644 --- a/src/qs_scf_block_davidson.F +++ b/src/qs_scf_block_davidson.F @@ -17,6 +17,10 @@ ! ************************************************************************************************** MODULE qs_scf_block_davidson + USE cp_dbcsr_api, ONLY: & + dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_get_diag, dbcsr_get_info, dbcsr_init_p, & + dbcsr_multiply, dbcsr_norm, dbcsr_norm_column, dbcsr_release_p, dbcsr_scale_by_vector, & + dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_real_default, dbcsr_type_symmetric USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& copy_fm_to_dbcsr,& cp_dbcsr_m_by_n_from_row_template,& @@ -43,10 +47,6 @@ MODULE qs_scf_block_davidson cp_fm_to_fm_submat,& cp_fm_type,& cp_fm_vectorsnorm - USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_get_diag, dbcsr_get_info, dbcsr_init_p, & - dbcsr_multiply, dbcsr_norm, dbcsr_norm_column, dbcsr_release_p, dbcsr_scale_by_vector, & - dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_real_default, dbcsr_type_symmetric USE kinds, ONLY: dp USE machine, ONLY: m_walltime USE parallel_gemm_api, ONLY: parallel_gemm diff --git a/src/qs_scf_csr_write.F b/src/qs_scf_csr_write.F index d121f9d20e..0a209a77b7 100644 --- a/src/qs_scf_csr_write.F +++ b/src/qs_scf_csr_write.F @@ -12,6 +12,13 @@ !> \author Fabian Ducry (05.2020) ! ************************************************************************************************** MODULE qs_scf_csr_write + USE cp_dbcsr_api, ONLY: & + dbcsr_add, dbcsr_convert_dbcsr_to_csr, dbcsr_copy, dbcsr_create, & + dbcsr_csr_create_from_dbcsr, dbcsr_csr_dbcsr_blkrow_dist, dbcsr_csr_destroy, & + dbcsr_csr_type, dbcsr_csr_write, dbcsr_desymmetrize, dbcsr_finalize, dbcsr_get_block_p, & + dbcsr_has_symmetry, dbcsr_p_type, dbcsr_put_block, dbcsr_release, dbcsr_set, dbcsr_type, & + dbcsr_type_antisymmetric, dbcsr_type_complex_8, dbcsr_type_no_symmetry, dbcsr_type_real_8, & + dbcsr_type_symmetric 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 @@ -22,13 +29,6 @@ MODULE qs_scf_csr_write cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_convert_dbcsr_to_csr, dbcsr_copy, dbcsr_create, & - dbcsr_csr_create_from_dbcsr, dbcsr_csr_dbcsr_blkrow_dist, dbcsr_csr_destroy, & - dbcsr_csr_type, dbcsr_csr_write, dbcsr_desymmetrize, dbcsr_finalize, dbcsr_get_block_p, & - dbcsr_has_symmetry, dbcsr_p_type, dbcsr_put_block, dbcsr_release, dbcsr_set, dbcsr_type, & - dbcsr_type_antisymmetric, dbcsr_type_complex_8, dbcsr_type_no_symmetry, dbcsr_type_real_8, & - 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_scf_diagonalization.F b/src/qs_scf_diagonalization.F index 976659749b..d1396b6183 100644 --- a/src/qs_scf_diagonalization.F +++ b/src/qs_scf_diagonalization.F @@ -25,6 +25,10 @@ MODULE qs_scf_diagonalization cp_cfm_to_fm,& cp_cfm_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: & + 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 cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& copy_fm_to_dbcsr,& @@ -51,10 +55,6 @@ MODULE qs_scf_diagonalization cp_logger_type USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: & - 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_initialization.F b/src/qs_scf_initialization.F index 47510cdb0b..a394c3982e 100644 --- a/src/qs_scf_initialization.F +++ b/src/qs_scf_initialization.F @@ -10,6 +10,12 @@ ! ************************************************************************************************** MODULE qs_scf_initialization USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_create,& + dbcsr_init_p,& + dbcsr_p_type,& + dbcsr_type,& + dbcsr_type_no_symmetry,& + dbcsr_type_real_default USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& copy_fm_to_dbcsr,& cp_dbcsr_m_by_n_from_row_template,& @@ -37,12 +43,6 @@ MODULE qs_scf_initialization cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_create,& - dbcsr_init_p,& - dbcsr_p_type,& - dbcsr_type,& - dbcsr_type_no_symmetry,& - dbcsr_type_real_default USE input_constants, ONLY: & broy_mix, cholesky_dbcsr, cholesky_inverse, cholesky_off, diag_block_davidson, & diag_block_krylov, diag_filter_matrix, diag_ot, diag_standard, direct_p_mix, kerker_mix, & diff --git a/src/qs_scf_loop_utils.F b/src/qs_scf_loop_utils.F index 0eeca0ad78..1994df4982 100644 --- a/src/qs_scf_loop_utils.F +++ b/src/qs_scf_loop_utils.F @@ -9,12 +9,12 @@ ! ************************************************************************************************** MODULE qs_scf_loop_utils USE cp_control_types, ONLY: dft_control_type - USE cp_external_control, ONLY: external_control - USE cp_log_handling, ONLY: cp_to_string - USE dbcsr_api, ONLY: dbcsr_copy,& + USE cp_dbcsr_api, ONLY: dbcsr_copy,& dbcsr_get_info,& dbcsr_p_type,& dbcsr_type + USE cp_external_control, ONLY: external_control + USE cp_log_handling, ONLY: cp_to_string USE input_section_types, ONLY: section_vals_type USE kinds, ONLY: default_string_length,& dp diff --git a/src/qs_scf_methods.F b/src/qs_scf_methods.F index 8fc0627b06..b36f4cccaf 100644 --- a/src/qs_scf_methods.F +++ b/src/qs_scf_methods.F @@ -18,6 +18,10 @@ ! ************************************************************************************************** MODULE qs_scf_methods + USE cp_dbcsr_api, ONLY: & + dbcsr_add, dbcsr_desymmetrize, 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_type USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& cp_dbcsr_sm_fm_multiply USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale,& @@ -37,10 +41,6 @@ MODULE qs_scf_methods cp_fm_release,& cp_fm_to_fm,& cp_fm_type - USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_desymmetrize, 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_type USE input_constants, ONLY: cholesky_inverse,& cholesky_off,& cholesky_reduce,& diff --git a/src/qs_scf_output.F b/src/qs_scf_output.F index 83b8137105..38ee1919cb 100644 --- a/src/qs_scf_output.F +++ b/src/qs_scf_output.F @@ -12,6 +12,8 @@ MODULE qs_scf_output USE atomic_kind_types, ONLY: atomic_kind_type USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type,& + dbcsr_type USE cp_dbcsr_output, ONLY: cp_dbcsr_write_sparse_matrix USE cp_fm_struct, ONLY: cp_fm_struct_create,& cp_fm_struct_release,& @@ -25,8 +27,6 @@ MODULE qs_scf_output cp_print_key_should_output,& cp_print_key_unit_nr USE cp_units, ONLY: cp_unit_from_cp2k - USE dbcsr_api, ONLY: dbcsr_p_type,& - dbcsr_type USE input_constants, ONLY: & becke_cutoff_element, becke_cutoff_global, cdft_alpha_constraint, cdft_beta_constraint, & cdft_charge_constraint, cdft_magnetization_constraint, ot_precond_full_all, & diff --git a/src/qs_scf_post_gpw.F b/src/qs_scf_post_gpw.F index ee6d7dc931..e906fa533e 100644 --- a/src/qs_scf_post_gpw.F +++ b/src/qs_scf_post_gpw.F @@ -26,6 +26,9 @@ MODULE qs_scf_post_gpw USE cp_array_utils, ONLY: cp_1d_r_p_type USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_add,& + dbcsr_p_type,& + dbcsr_type USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& dbcsr_deallocate_matrix_set USE cp_dbcsr_output, ONLY: cp_dbcsr_write_sparse_matrix @@ -49,9 +52,6 @@ MODULE qs_scf_post_gpw cp_print_key_should_output,& cp_print_key_unit_nr USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube - USE dbcsr_api, ONLY: dbcsr_add,& - dbcsr_p_type,& - dbcsr_type USE dct, ONLY: pw_shrink USE ed_analysis, ONLY: edmf_analysis USE et_coupling_types, ONLY: set_et_coupling_type diff --git a/src/qs_scf_post_se.F b/src/qs_scf_post_se.F index 07e4ab625a..96b84c7bb0 100644 --- a/src/qs_scf_post_se.F +++ b/src/qs_scf_post_se.F @@ -22,6 +22,8 @@ MODULE qs_scf_post_se USE cell_types, ONLY: cell_type,& pbc USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& + dbcsr_p_type USE cp_dbcsr_output, ONLY: cp_dbcsr_write_sparse_matrix USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_io_unit,& @@ -33,8 +35,6 @@ MODULE qs_scf_post_se USE cp_result_methods, ONLY: cp_results_erase,& put_results USE cp_result_types, ONLY: cp_result_type - USE dbcsr_api, ONLY: dbcsr_get_block_p,& - dbcsr_p_type USE input_section_types, ONLY: section_get_ival,& section_vals_get,& section_vals_get_subs_vals,& diff --git a/src/qs_scf_post_tb.F b/src/qs_scf_post_tb.F index 532ec3a373..b1b9963c42 100644 --- a/src/qs_scf_post_tb.F +++ b/src/qs_scf_post_tb.F @@ -20,6 +20,8 @@ MODULE qs_scf_post_tb USE cp_array_utils, ONLY: cp_1d_r_p_type USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type,& + dbcsr_type USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm USE cp_dbcsr_output, ONLY: cp_dbcsr_write_sparse_matrix USE cp_fm_cholesky, ONLY: cp_fm_cholesky_decompose,& @@ -46,8 +48,6 @@ MODULE qs_scf_post_tb USE cp_result_methods, ONLY: cp_results_erase,& put_results USE cp_result_types, ONLY: cp_result_type - USE dbcsr_api, ONLY: dbcsr_p_type,& - dbcsr_type USE input_constants, ONLY: ot_precond_full_all USE input_section_types, ONLY: section_get_ival,& section_get_ivals,& diff --git a/src/qs_scf_types.F b/src/qs_scf_types.F index 6c28538358..04faf30aa0 100644 --- a/src/qs_scf_types.F +++ b/src/qs_scf_types.F @@ -12,12 +12,12 @@ !> \author fawzi ! ************************************************************************************************** MODULE qs_scf_types + USE cp_dbcsr_api, ONLY: dbcsr_deallocate_matrix,& + dbcsr_p_type,& + dbcsr_type USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set USE cp_fm_types, ONLY: cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_deallocate_matrix,& - dbcsr_p_type,& - dbcsr_type USE input_section_types, ONLY: section_vals_get_subs_vals,& section_vals_type,& section_vals_val_get diff --git a/src/qs_scf_wfn_mix.F b/src/qs_scf_wfn_mix.F index 6a1f010d42..3d06aded75 100644 --- a/src/qs_scf_wfn_mix.F +++ b/src/qs_scf_wfn_mix.F @@ -12,6 +12,7 @@ !> \author Joost VandeVondele (10.2003) ! ************************************************************************************************** MODULE qs_scf_wfn_mix + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr USE cp_files, ONLY: close_file,& open_file @@ -23,7 +24,6 @@ MODULE qs_scf_wfn_mix cp_fm_release,& cp_fm_to_fm,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type USE input_constants, ONLY: wfn_mix_orig_external,& wfn_mix_orig_occ,& wfn_mix_orig_virtual diff --git a/src/qs_spin_orbit.F b/src/qs_spin_orbit.F index 2b7ec16c07..bbf895d41a 100644 --- a/src/qs_spin_orbit.F +++ b/src/qs_spin_orbit.F @@ -17,6 +17,8 @@ MODULE qs_spin_orbit USE block_p_types, ONLY: block_p_type USE cell_types, ONLY: cell_type,& pbc + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& + dbcsr_p_type USE cp_dbcsr_output, ONLY: cp_dbcsr_write_sparse_matrix USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_type @@ -24,8 +26,6 @@ MODULE qs_spin_orbit cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_get_block_p,& - dbcsr_p_type USE input_section_types, ONLY: section_vals_val_get USE kinds, ONLY: dp USE message_passing, ONLY: mp_para_env_type diff --git a/src/qs_tddfpt2_assign.F b/src/qs_tddfpt2_assign.F index 51e8f6bacf..477ba8a8a7 100644 --- a/src/qs_tddfpt2_assign.F +++ b/src/qs_tddfpt2_assign.F @@ -6,6 +6,8 @@ !--------------------------------------------------------------------------------------------------! MODULE qs_tddfpt2_assign + USE cp_dbcsr_api, ONLY: dbcsr_p_type,& + dbcsr_type USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply USE cp_fm_basic_linalg, ONLY: cp_fm_geadd,& cp_fm_scale @@ -19,8 +21,6 @@ MODULE qs_tddfpt2_assign cp_fm_release,& cp_fm_to_fm,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type,& - dbcsr_type USE exstates_types, ONLY: wfn_history_type USE kinds, ONLY: dp USE message_passing, ONLY: mp_para_env_type diff --git a/src/qs_tddfpt2_densities.F b/src/qs_tddfpt2_densities.F index 3c8c47e0e7..c61d0547c5 100644 --- a/src/qs_tddfpt2_densities.F +++ b/src/qs_tddfpt2_densities.F @@ -9,12 +9,12 @@ MODULE qs_tddfpt2_densities USE admm_types, ONLY: admm_type,& get_admm_env USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type,& + dbcsr_scale USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& copy_fm_to_dbcsr USE cp_fm_types, ONLY: cp_fm_get_info,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type,& - dbcsr_scale USE kinds, ONLY: default_string_length,& dp USE parallel_gemm_api, ONLY: parallel_gemm diff --git a/src/qs_tddfpt2_eigensolver.F b/src/qs_tddfpt2_eigensolver.F index 9544e24296..a17b0395fe 100644 --- a/src/qs_tddfpt2_eigensolver.F +++ b/src/qs_tddfpt2_eigensolver.F @@ -8,6 +8,9 @@ MODULE qs_tddfpt2_eigensolver USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: tddfpt2_control_type + USE cp_dbcsr_api, ONLY: dbcsr_get_info,& + dbcsr_p_type,& + dbcsr_type USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply USE cp_fm_basic_linalg, ONLY: cp_fm_contracted_trace,& cp_fm_scale,& @@ -24,9 +27,6 @@ MODULE qs_tddfpt2_eigensolver cp_fm_release, cp_fm_set_all, cp_fm_set_submatrix, cp_fm_to_fm, cp_fm_type USE cp_log_handling, ONLY: cp_logger_type USE cp_output_handling, ONLY: cp_iterate - USE dbcsr_api, ONLY: dbcsr_get_info,& - dbcsr_p_type,& - dbcsr_type USE input_constants, ONLY: tddfpt_kernel_full,& tddfpt_kernel_none,& tddfpt_kernel_stda diff --git a/src/qs_tddfpt2_fhxc.F b/src/qs_tddfpt2_fhxc.F index 8d88c6daf1..f2ae86c123 100644 --- a/src/qs_tddfpt2_fhxc.F +++ b/src/qs_tddfpt2_fhxc.F @@ -9,6 +9,9 @@ MODULE qs_tddfpt2_fhxc USE admm_types, ONLY: admm_type USE cp_control_types, ONLY: dft_control_type,& stda_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_get_info, & + dbcsr_p_type, dbcsr_release, dbcsr_set, dbcsr_type, dbcsr_type_symmetric USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr,& cp_dbcsr_plus_fm_fm_t,& @@ -17,9 +20,6 @@ MODULE qs_tddfpt2_fhxc cp_fm_get_info,& cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_get_info, & - dbcsr_p_type, dbcsr_release, dbcsr_set, dbcsr_type, dbcsr_type_symmetric USE input_constants, ONLY: do_admm_aux_exch_func_none USE kinds, ONLY: default_string_length,& dp diff --git a/src/qs_tddfpt2_fhxc_forces.F b/src/qs_tddfpt2_fhxc_forces.F index c22912cfca..919ef0f7f1 100644 --- a/src/qs_tddfpt2_fhxc_forces.F +++ b/src/qs_tddfpt2_fhxc_forces.F @@ -16,6 +16,12 @@ MODULE qs_tddfpt2_fhxc_forces USE cp_control_types, ONLY: dft_control_type,& stda_control_type,& tddfpt2_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_add, dbcsr_complete_redistribute, dbcsr_copy, dbcsr_create, dbcsr_filter, & + dbcsr_get_block_p, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & + dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, & + dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_transposed, dbcsr_type, & + dbcsr_type_antisymmetric, dbcsr_type_no_symmetry 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,& @@ -39,12 +45,6 @@ MODULE qs_tddfpt2_fhxc_forces USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_unit_nr,& cp_logger_type - USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_complete_redistribute, dbcsr_copy, dbcsr_create, dbcsr_filter, & - dbcsr_get_block_p, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & - dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, & - dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_transposed, dbcsr_type, & - dbcsr_type_antisymmetric, dbcsr_type_no_symmetry USE ewald_environment_types, ONLY: ewald_env_get,& ewald_environment_type USE ewald_methods_tb, ONLY: tb_ewald_overlap,& diff --git a/src/qs_tddfpt2_forces.F b/src/qs_tddfpt2_forces.F index b8c7d269b0..afac747a4b 100644 --- a/src/qs_tddfpt2_forces.F +++ b/src/qs_tddfpt2_forces.F @@ -13,6 +13,9 @@ MODULE qs_tddfpt2_forces get_atomic_kind_set USE cp_control_types, ONLY: dft_control_type,& tddfpt2_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_add, dbcsr_complete_redistribute, dbcsr_copy, dbcsr_create, dbcsr_dot, dbcsr_p_type, & + dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric 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,& @@ -32,9 +35,6 @@ MODULE qs_tddfpt2_forces USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_unit_nr,& cp_logger_type - USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_complete_redistribute, dbcsr_copy, dbcsr_create, dbcsr_dot, dbcsr_p_type, & - dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric USE exstates_types, ONLY: excited_energy_type,& exstate_potential_release USE hartree_local_methods, ONLY: Vh_1c_gg_integrals,& diff --git a/src/qs_tddfpt2_fprint.F b/src/qs_tddfpt2_fprint.F index 61630eb3e5..465a11a6f8 100644 --- a/src/qs_tddfpt2_fprint.F +++ b/src/qs_tddfpt2_fprint.F @@ -9,6 +9,7 @@ MODULE qs_tddfpt2_fprint USE atomic_kind_types, ONLY: atomic_kind_type,& get_atomic_kind_set USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set USE cp_fm_struct, ONLY: cp_fm_struct_type USE cp_fm_types, ONLY: cp_fm_create,& @@ -23,7 +24,6 @@ MODULE qs_tddfpt2_fprint cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_p_type USE efield_utils, ONLY: calculate_ecore_efield USE exstates_types, ONLY: excited_energy_type USE input_section_types, ONLY: section_vals_get_subs_vals,& diff --git a/src/qs_tddfpt2_lri_utils.F b/src/qs_tddfpt2_lri_utils.F index c2f6edb9f0..32401a09c0 100644 --- a/src/qs_tddfpt2_lri_utils.F +++ b/src/qs_tddfpt2_lri_utils.F @@ -18,10 +18,10 @@ MODULE qs_tddfpt2_lri_utils USE cell_types, ONLY: cell_type USE cp_control_types, ONLY: dft_control_type,& tddfpt2_control_type - USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set - USE dbcsr_api, ONLY: dbcsr_copy,& + USE cp_dbcsr_api, ONLY: dbcsr_copy,& dbcsr_deallocate_matrix,& dbcsr_p_type + USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set USE distribution_1d_types, ONLY: distribution_1d_type USE distribution_2d_types, ONLY: distribution_2d_type USE input_section_types, ONLY: section_vals_get,& diff --git a/src/qs_tddfpt2_methods.F b/src/qs_tddfpt2_methods.F index cb1f02d666..f18098c61d 100644 --- a/src/qs_tddfpt2_methods.F +++ b/src/qs_tddfpt2_methods.F @@ -18,6 +18,7 @@ MODULE qs_tddfpt2_methods USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type,& tddfpt2_control_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set USE cp_fm_pool_types, ONLY: fm_pool_create_fm USE cp_fm_struct, ONLY: cp_fm_struct_type @@ -34,7 +35,6 @@ MODULE qs_tddfpt2_methods cp_print_key_finished_output,& cp_print_key_unit_nr,& cp_rm_iter_level - USE dbcsr_api, ONLY: dbcsr_p_type USE exstates_types, ONLY: excited_energy_type USE header, ONLY: tddfpt_header,& tddfpt_soc_header diff --git a/src/qs_tddfpt2_operators.F b/src/qs_tddfpt2_operators.F index d3d15347b4..2481f3b952 100644 --- a/src/qs_tddfpt2_operators.F +++ b/src/qs_tddfpt2_operators.F @@ -9,6 +9,10 @@ MODULE qs_tddfpt2_operators USE admm_types, ONLY: admm_type USE cell_types, ONLY: cell_type,& pbc + USE cp_dbcsr_api, ONLY: & + dbcsr_create, dbcsr_filter, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & + dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, & + dbcsr_release, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr,& cp_dbcsr_plus_fm_fm_t,& cp_dbcsr_sm_fm_multiply @@ -20,10 +24,6 @@ MODULE qs_tddfpt2_operators cp_fm_release,& cp_fm_to_fm,& cp_fm_type - USE dbcsr_api, ONLY: & - dbcsr_create, dbcsr_filter, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & - dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, & - dbcsr_release, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry USE hartree_local_methods, ONLY: Vh_1c_gg_integrals USE hartree_local_types, ONLY: hartree_local_type USE hfx_admm_utils, ONLY: tddft_hfx_matrix diff --git a/src/qs_tddfpt2_properties.F b/src/qs_tddfpt2_properties.F index 8392ab36ca..b7a288dd83 100644 --- a/src/qs_tddfpt2_properties.F +++ b/src/qs_tddfpt2_properties.F @@ -20,6 +20,10 @@ MODULE qs_tddfpt2_properties cp_fm_to_cfm USE cp_control_types, ONLY: dft_control_type,& tddfpt2_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_copy, 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_p_type, dbcsr_set, dbcsr_type USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& copy_fm_to_dbcsr,& cp_dbcsr_sm_fm_multiply,& @@ -48,10 +52,6 @@ MODULE qs_tddfpt2_properties cp_print_key_should_output,& cp_print_key_unit_nr USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube - USE dbcsr_api, ONLY: & - dbcsr_copy, 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_p_type, dbcsr_set, dbcsr_type USE input_constants, ONLY: tddfpt_dipole_berry,& tddfpt_dipole_length,& tddfpt_dipole_velocity diff --git a/src/qs_tddfpt2_restart.F b/src/qs_tddfpt2_restart.F index e339ee26f6..989a6ed1f9 100644 --- a/src/qs_tddfpt2_restart.F +++ b/src/qs_tddfpt2_restart.F @@ -7,6 +7,7 @@ MODULE qs_tddfpt2_restart USE cp_blacs_env, ONLY: cp_blacs_env_type + USE cp_dbcsr_api, ONLY: dbcsr_type USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply USE cp_files, ONLY: close_file,& open_file @@ -32,7 +33,6 @@ MODULE qs_tddfpt2_restart cp_print_key_generate_filename,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_type USE input_section_types, ONLY: section_vals_get_subs_vals,& section_vals_type,& section_vals_val_get diff --git a/src/qs_tddfpt2_soc.F b/src/qs_tddfpt2_soc.F index 6c7e831f86..8a91fe90b5 100644 --- a/src/qs_tddfpt2_soc.F +++ b/src/qs_tddfpt2_soc.F @@ -18,6 +18,11 @@ MODULE qs_tddfpt2_soc USE cp_control_types, ONLY: dft_control_type,& qs_control_type,& tddfpt2_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_copy, dbcsr_create, dbcsr_distribution_get, dbcsr_distribution_new, & + dbcsr_distribution_release, dbcsr_distribution_type, dbcsr_get_info, dbcsr_multiply, & + dbcsr_p_type, dbcsr_print, dbcsr_release, dbcsr_reserve_all_blocks, dbcsr_scale, & + dbcsr_type, dbcsr_type_no_symmetry USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& copy_fm_to_dbcsr,& cp_dbcsr_sm_fm_multiply @@ -34,11 +39,6 @@ MODULE qs_tddfpt2_soc cp_logger_get_default_unit_nr,& cp_logger_type USE cp_output_handling, ONLY: cp_print_key_unit_nr - USE dbcsr_api, ONLY: & - dbcsr_copy, dbcsr_create, dbcsr_distribution_get, dbcsr_distribution_new, & - dbcsr_distribution_release, dbcsr_distribution_type, dbcsr_get_info, dbcsr_multiply, & - dbcsr_p_type, dbcsr_print, dbcsr_release, dbcsr_reserve_all_blocks, dbcsr_scale, & - dbcsr_type, dbcsr_type_no_symmetry USE input_constants, ONLY: tddfpt_dipole_length USE input_section_types, ONLY: section_vals_get_subs_vals,& section_vals_type,& diff --git a/src/qs_tddfpt2_soc_types.F b/src/qs_tddfpt2_soc_types.F index 3d17fbf343..2759451f13 100644 --- a/src/qs_tddfpt2_soc_types.F +++ b/src/qs_tddfpt2_soc_types.F @@ -6,11 +6,11 @@ !--------------------------------------------------------------------------------------------------! MODULE qs_tddfpt2_soc_types USE cp_array_utils, ONLY: cp_2d_r_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type,& + dbcsr_release USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set USE cp_fm_types, ONLY: cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type,& - dbcsr_release USE kinds, ONLY: dp USE libint_wrapper, ONLY: cp_libint_static_cleanup USE qs_grid_atom, ONLY: deallocate_grid_atom,& diff --git a/src/qs_tddfpt2_soc_utils.F b/src/qs_tddfpt2_soc_utils.F index 5c7a9fa213..12370f8f54 100644 --- a/src/qs_tddfpt2_soc_utils.F +++ b/src/qs_tddfpt2_soc_utils.F @@ -16,6 +16,13 @@ MODULE qs_tddfpt2_soc_utils cp_cfm_get_submatrix,& cp_cfm_type USE cp_control_types, ONLY: tddfpt2_control_type + USE cp_dbcsr_api, ONLY: dbcsr_copy,& + dbcsr_create,& + dbcsr_desymmetrize,& + dbcsr_get_info,& + dbcsr_p_type,& + dbcsr_release,& + dbcsr_type USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& copy_fm_to_dbcsr,& cp_dbcsr_sm_fm_multiply,& @@ -32,13 +39,6 @@ MODULE qs_tddfpt2_soc_utils cp_fm_to_fm,& cp_fm_to_fm_submat,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_copy,& - dbcsr_create,& - dbcsr_desymmetrize,& - dbcsr_get_info,& - dbcsr_p_type,& - dbcsr_release,& - dbcsr_type USE input_constants, ONLY: tddfpt_dipole_berry,& tddfpt_dipole_length,& tddfpt_dipole_velocity diff --git a/src/qs_tddfpt2_stda_utils.F b/src/qs_tddfpt2_stda_utils.F index 875c72a582..f5c16e4ea0 100644 --- a/src/qs_tddfpt2_stda_utils.F +++ b/src/qs_tddfpt2_stda_utils.F @@ -15,6 +15,12 @@ MODULE qs_tddfpt2_stda_utils pbc USE cp_control_types, ONLY: stda_control_type,& tddfpt2_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_add_on_diag, dbcsr_create, dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, & + dbcsr_get_block_p, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & + dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, & + dbcsr_release, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, & + dbcsr_type_symmetric 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,& @@ -39,12 +45,6 @@ MODULE qs_tddfpt2_stda_utils USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_io_unit,& cp_logger_type - USE dbcsr_api, ONLY: & - dbcsr_add_on_diag, dbcsr_create, dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, & - dbcsr_get_block_p, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & - dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, & - dbcsr_release, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, & - dbcsr_type_symmetric USE ewald_environment_types, ONLY: ewald_env_create,& ewald_env_get,& ewald_env_set,& diff --git a/src/qs_tddfpt2_subgroups.F b/src/qs_tddfpt2_subgroups.F index fdc169fa40..771f1193bd 100644 --- a/src/qs_tddfpt2_subgroups.F +++ b/src/qs_tddfpt2_subgroups.F @@ -18,6 +18,12 @@ MODULE qs_tddfpt2_subgroups USE cp_control_types, ONLY: dft_control_type,& qs_control_type,& tddfpt2_control_type + USE cp_dbcsr_api, ONLY: dbcsr_create,& + dbcsr_distribution_release,& + dbcsr_distribution_type,& + dbcsr_get_info,& + dbcsr_release,& + dbcsr_type USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl USE cp_dbcsr_operations, ONLY: cp_dbcsr_dist2d_to_dist USE cp_fm_struct, ONLY: cp_fm_struct_create,& @@ -28,12 +34,6 @@ MODULE qs_tddfpt2_subgroups cp_fm_get_info,& cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_create,& - dbcsr_distribution_release,& - dbcsr_distribution_type,& - dbcsr_get_info,& - dbcsr_release,& - dbcsr_type USE distribution_1d_types, ONLY: distribution_1d_type USE distribution_2d_types, ONLY: distribution_2d_release,& distribution_2d_type diff --git a/src/qs_tddfpt2_types.F b/src/qs_tddfpt2_types.F index 177b373ce5..0fa1576c90 100644 --- a/src/qs_tddfpt2_types.F +++ b/src/qs_tddfpt2_types.F @@ -11,6 +11,10 @@ MODULE qs_tddfpt2_types USE atomic_kind_types, ONLY: atomic_kind_type USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_complete_redistribute, dbcsr_create, dbcsr_deallocate_matrix, & + dbcsr_distribution_type, dbcsr_get_info, dbcsr_init_p, dbcsr_p_type, dbcsr_release_p, & + dbcsr_type, dbcsr_type_antisymmetric USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply,& dbcsr_allocate_matrix_set,& dbcsr_deallocate_matrix_set @@ -25,10 +29,6 @@ MODULE qs_tddfpt2_types USE cp_fm_types, ONLY: cp_fm_create,& cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: & - dbcsr_complete_redistribute, dbcsr_create, dbcsr_deallocate_matrix, & - dbcsr_distribution_type, dbcsr_get_info, dbcsr_init_p, dbcsr_p_type, dbcsr_release_p, & - dbcsr_type, dbcsr_type_antisymmetric USE ewald_environment_types, ONLY: ewald_env_release,& ewald_environment_type USE ewald_pw_types, ONLY: ewald_pw_release,& diff --git a/src/qs_tddfpt2_utils.F b/src/qs_tddfpt2_utils.F index 0af1f578d2..8c4900b42f 100644 --- a/src/qs_tddfpt2_utils.F +++ b/src/qs_tddfpt2_utils.F @@ -11,6 +11,12 @@ MODULE qs_tddfpt2_utils USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type,& tddfpt2_control_type + USE cp_dbcsr_api, ONLY: dbcsr_add,& + dbcsr_copy,& + dbcsr_get_info,& + dbcsr_init_p,& + dbcsr_p_type,& + dbcsr_type USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& cp_dbcsr_plus_fm_fm_t,& cp_dbcsr_sm_fm_multiply,& @@ -31,12 +37,6 @@ MODULE qs_tddfpt2_utils USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_io_unit,& cp_logger_type - USE dbcsr_api, ONLY: dbcsr_add,& - dbcsr_copy,& - dbcsr_get_info,& - dbcsr_init_p,& - dbcsr_p_type,& - dbcsr_type USE input_constants, ONLY: & cholesky_dbcsr, cholesky_inverse, cholesky_off, cholesky_restore, oe_gllb, oe_lb, oe_none, & oe_saop, oe_shift diff --git a/src/qs_tddfpt_eigensolver.F b/src/qs_tddfpt_eigensolver.F index 549f0eb31b..1abc07d73a 100644 --- a/src/qs_tddfpt_eigensolver.F +++ b/src/qs_tddfpt_eigensolver.F @@ -10,6 +10,8 @@ MODULE qs_tddfpt_eigensolver USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type,& tddfpt_control_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type,& + dbcsr_set USE cp_dbcsr_operations, ONLY: cp_dbcsr_plus_fm_fm_t,& cp_dbcsr_sm_fm_multiply USE cp_fm_basic_linalg, ONLY: cp_fm_scale_and_add,& @@ -32,8 +34,6 @@ MODULE qs_tddfpt_eigensolver cp_fm_type USE cp_log_handling, ONLY: cp_logger_get_default_io_unit,& cp_to_string - USE dbcsr_api, ONLY: dbcsr_p_type,& - dbcsr_set USE input_constants, ONLY: tddfpt_davidson,& tddfpt_lanczos USE kinds, ONLY: default_string_length,& diff --git a/src/qs_tddfpt_module.F b/src/qs_tddfpt_module.F index a74fb80471..2aa6a3c1a8 100644 --- a/src/qs_tddfpt_module.F +++ b/src/qs_tddfpt_module.F @@ -13,12 +13,12 @@ MODULE qs_tddfpt_module USE bibliography, ONLY: Iannuzzi2005,& cite_reference + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_io_unit,& cp_logger_type USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_p_type USE header, ONLY: tddfpt_header USE input_constants, ONLY: oe_gllb,& oe_lb,& diff --git a/src/qs_tddfpt_utils.F b/src/qs_tddfpt_utils.F index ba74cbd4a1..7fef4e1879 100644 --- a/src/qs_tddfpt_utils.F +++ b/src/qs_tddfpt_utils.F @@ -12,6 +12,7 @@ MODULE qs_tddfpt_utils USE cp_control_types, ONLY: dft_control_type,& tddfpt_control_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& cp_dbcsr_sm_fm_multiply USE cp_fm_basic_linalg, ONLY: cp_fm_scale,& @@ -28,7 +29,6 @@ MODULE qs_tddfpt_utils cp_fm_to_fm,& cp_fm_type USE cp_log_handling, ONLY: cp_logger_get_default_io_unit - USE dbcsr_api, ONLY: dbcsr_p_type USE kinds, ONLY: dp USE physcon, ONLY: evolt USE qs_environment_types, ONLY: get_qs_env,& diff --git a/src/qs_tensors.F b/src/qs_tensors.F index b778993024..b43f692987 100644 --- a/src/qs_tensors.F +++ b/src/qs_tensors.F @@ -23,10 +23,7 @@ MODULE qs_tensors real_to_scaled USE cp_array_utils, ONLY: 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_files, ONLY: close_file,& - open_file - USE dbcsr_api, ONLY: dbcsr_filter,& + USE cp_dbcsr_api, ONLY: dbcsr_filter,& dbcsr_finalize,& dbcsr_get_block_p,& dbcsr_get_matrix_type,& @@ -34,6 +31,9 @@ MODULE qs_tensors dbcsr_type,& dbcsr_type_antisymmetric,& dbcsr_type_no_symmetry + USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl + USE cp_files, ONLY: close_file,& + open_file USE dbt_api, ONLY: & dbt_blk_sizes, dbt_clear, dbt_copy, dbt_create, dbt_destroy, dbt_filter, dbt_get_block, & dbt_get_info, dbt_get_num_blocks, dbt_get_nze_total, dbt_get_stored_coordinates, & diff --git a/src/qs_vcd.F b/src/qs_vcd.F index 3952f44933..a87e4fbe27 100644 --- a/src/qs_vcd.F +++ b/src/qs_vcd.F @@ -9,6 +9,10 @@ MODULE qs_vcd USE cell_types, ONLY: cell_type USE commutator_rpnl, ONLY: build_com_mom_nl USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_add,& + dbcsr_copy,& + dbcsr_desymmetrize,& + dbcsr_set USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply USE cp_fm_basic_linalg, ONLY: cp_fm_scale,& cp_fm_scale_and_add,& @@ -22,10 +26,6 @@ MODULE qs_vcd cp_logger_type USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_add,& - dbcsr_copy,& - dbcsr_desymmetrize,& - dbcsr_set USE input_section_types, ONLY: section_vals_get_subs_vals,& section_vals_type USE kinds, ONLY: dp diff --git a/src/qs_vcd_ao.F b/src/qs_vcd_ao.F index bce8fd8191..bc8546d4b5 100644 --- a/src/qs_vcd_ao.F +++ b/src/qs_vcd_ao.F @@ -19,12 +19,12 @@ MODULE qs_vcd_ao 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 dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_copy, dbcsr_desymmetrize, dbcsr_distribution_get, & dbcsr_distribution_type, dbcsr_finalize, dbcsr_get_block_p, dbcsr_get_info, dbcsr_init_p, & dbcsr_p_type, dbcsr_scale, dbcsr_set, dbcsr_type, dbcsr_work_create + USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& + dbcsr_deallocate_matrix_set USE external_potential_types, ONLY: get_potential,& gth_potential_type,& sgp_potential_type diff --git a/src/qs_vcd_utils.F b/src/qs_vcd_utils.F index c1d8562cd0..eb79dc510b 100644 --- a/src/qs_vcd_utils.F +++ b/src/qs_vcd_utils.F @@ -9,6 +9,13 @@ MODULE qs_vcd_utils USE cell_types, ONLY: cell_type USE commutator_rpnl, ONLY: build_com_mom_nl USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_copy,& + dbcsr_create,& + dbcsr_init_p,& + dbcsr_p_type,& + dbcsr_set,& + dbcsr_type_antisymmetric,& + dbcsr_type_no_symmetry 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 @@ -31,13 +38,6 @@ MODULE qs_vcd_utils cp_print_key_unit_nr USE cp_result_methods, ONLY: get_results USE cp_result_types, ONLY: cp_result_type - USE dbcsr_api, ONLY: dbcsr_copy,& - dbcsr_create,& - dbcsr_init_p,& - dbcsr_p_type,& - dbcsr_set,& - dbcsr_type_antisymmetric,& - dbcsr_type_no_symmetry USE input_constants, ONLY: use_mom_ref_user USE input_section_types, ONLY: section_vals_get_subs_vals,& section_vals_type,& diff --git a/src/qs_wannier90.F b/src/qs_wannier90.F index c93a434b71..765c40a8fb 100644 --- a/src/qs_wannier90.F +++ b/src/qs_wannier90.F @@ -17,6 +17,13 @@ MODULE qs_wannier90 get_cell USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_create,& + dbcsr_deallocate_matrix,& + dbcsr_p_type,& + dbcsr_set,& + dbcsr_type,& + dbcsr_type_antisymmetric,& + dbcsr_type_symmetric USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply,& dbcsr_deallocate_matrix_set @@ -32,13 +39,6 @@ MODULE qs_wannier90 cp_fm_type USE cp_log_handling, ONLY: cp_logger_get_default_io_unit,& cp_logger_type - USE dbcsr_api, ONLY: dbcsr_create,& - dbcsr_deallocate_matrix,& - dbcsr_p_type,& - dbcsr_set,& - dbcsr_type,& - dbcsr_type_antisymmetric,& - dbcsr_type_symmetric USE input_section_types, ONLY: section_vals_get,& section_vals_get_subs_vals,& section_vals_type,& diff --git a/src/qs_wf_history_methods.F b/src/qs_wf_history_methods.F index bd0e081fc3..a6620cfa5b 100644 --- a/src/qs_wf_history_methods.F +++ b/src/qs_wf_history_methods.F @@ -24,6 +24,10 @@ MODULE qs_wf_history_methods VandeVondele2005a,& cite_reference USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_add,& + dbcsr_copy,& + dbcsr_deallocate_matrix,& + dbcsr_p_type USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply,& dbcsr_allocate_matrix_set,& dbcsr_deallocate_matrix_set @@ -47,10 +51,6 @@ MODULE qs_wf_history_methods USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr,& low_print_level - USE dbcsr_api, ONLY: dbcsr_add,& - dbcsr_copy,& - dbcsr_deallocate_matrix,& - dbcsr_p_type USE input_constants, ONLY: & wfi_aspc_nr, wfi_frozen_method_nr, wfi_linear_p_method_nr, wfi_linear_ps_method_nr, & wfi_linear_wf_method_nr, wfi_ps_method_nr, wfi_use_guess_method_nr, & diff --git a/src/qs_wf_history_types.F b/src/qs_wf_history_types.F index 6731ab1d24..f25f49e90e 100644 --- a/src/qs_wf_history_types.F +++ b/src/qs_wf_history_types.F @@ -14,12 +14,12 @@ !> \author fawzi ! ************************************************************************************************** MODULE qs_wf_history_types + USE cp_dbcsr_api, ONLY: dbcsr_deallocate_matrix,& + dbcsr_p_type,& + dbcsr_type USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set USE cp_fm_types, ONLY: cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_deallocate_matrix,& - dbcsr_p_type,& - dbcsr_type USE kinds, ONLY: dp USE pw_types, ONLY: pw_c1d_gs_type,& pw_r3d_rs_type diff --git a/src/response_solver.F b/src/response_solver.F index 2e3c66c541..e00384fd50 100644 --- a/src/response_solver.F +++ b/src/response_solver.F @@ -26,6 +26,9 @@ MODULE response_solver USE core_ppnl, ONLY: build_core_ppnl USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_distribution_type, dbcsr_multiply, & + dbcsr_p_type, dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry 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,& @@ -44,9 +47,6 @@ MODULE response_solver USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_unit_nr,& cp_logger_type - USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_distribution_type, dbcsr_multiply, & - dbcsr_p_type, dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry USE ec_env_types, ONLY: energy_correction_type USE ec_methods, ONLY: create_kernel,& ec_mos_init diff --git a/src/ri_environment_methods.F b/src/ri_environment_methods.F index e5077748a5..017e693480 100644 --- a/src/ri_environment_methods.F +++ b/src/ri_environment_methods.F @@ -21,14 +21,14 @@ MODULE ri_environment_methods get_atomic_kind_set 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_diag, ONLY: cp_dbcsr_syevd - USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_create, dbcsr_dot, 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_type, & dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, dbcsr_type_symmetric + 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 iterate_matrix, ONLY: invert_Hotelling USE kinds, ONLY: dp USE lri_environment_types, ONLY: allocate_lri_coefs,& diff --git a/src/rpa_axk.F b/src/rpa_axk.F index 3e5c6c59e5..ec83a6fc5f 100644 --- a/src/rpa_axk.F +++ b/src/rpa_axk.F @@ -18,6 +18,9 @@ MODULE rpa_axk USE atomic_kind_types, ONLY: atomic_kind_type USE cell_types, ONLY: cell_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_copy, dbcsr_create, dbcsr_init_p, dbcsr_multiply, dbcsr_p_type, dbcsr_release, & + dbcsr_set, dbcsr_trace, dbcsr_type, dbcsr_type_no_symmetry USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale,& cp_fm_scale @@ -32,9 +35,6 @@ MODULE rpa_axk cp_fm_to_fm,& cp_fm_to_fm_submat_general,& cp_fm_type - USE dbcsr_api, ONLY: & - dbcsr_copy, dbcsr_create, dbcsr_init_p, dbcsr_multiply, dbcsr_p_type, dbcsr_release, & - dbcsr_set, dbcsr_trace, dbcsr_type, dbcsr_type_no_symmetry USE hfx_energy_potential, ONLY: integrate_four_center USE hfx_ri, ONLY: hfx_ri_update_ks USE hfx_types, ONLY: hfx_create,& diff --git a/src/rpa_communication.F b/src/rpa_communication.F index 5d38fef50e..44f0ddbed3 100644 --- a/src/rpa_communication.F +++ b/src/rpa_communication.F @@ -15,6 +15,9 @@ MODULE rpa_communication USE cp_blacs_env, ONLY: cp_blacs_env_create,& cp_blacs_env_release,& cp_blacs_env_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type,& + dbcsr_type,& + dbcsr_type_no_symmetry USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr,& cp_dbcsr_m_by_n_from_template,& dbcsr_allocate_matrix_set @@ -28,9 +31,6 @@ MODULE rpa_communication cp_fm_release,& cp_fm_set_all,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type,& - dbcsr_type,& - dbcsr_type_no_symmetry USE group_dist_types, ONLY: create_group_dist,& get_group_dist,& group_dist_d1_type,& diff --git a/src/rpa_gw.F b/src/rpa_gw.F index c966e61c14..e54a753947 100644 --- a/src/rpa_gw.F +++ b/src/rpa_gw.F @@ -32,6 +32,12 @@ MODULE rpa_gw cp_cfm_type,& cp_fm_to_cfm USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_add_on_diag, dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, dbcsr_filter, & + 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, & + dbcsr_p_type, dbcsr_release, dbcsr_release_p, dbcsr_scale, dbcsr_set, dbcsr_type, & + dbcsr_type_antisymmetric, dbcsr_type_no_symmetry 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,& @@ -56,12 +62,6 @@ MODULE rpa_gw USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube - USE dbcsr_api, ONLY: & - dbcsr_add_on_diag, dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, dbcsr_filter, & - 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, & - dbcsr_p_type, dbcsr_release, dbcsr_release_p, dbcsr_scale, dbcsr_set, dbcsr_type, & - dbcsr_type_antisymmetric, dbcsr_type_no_symmetry USE dbt_api, ONLY: & dbt_batched_contract_finalize, dbt_batched_contract_init, dbt_clear, dbt_contract, & dbt_copy, dbt_copy_matrix_to_tensor, dbt_copy_tensor_to_matrix, dbt_create, dbt_destroy, & diff --git a/src/rpa_gw_ic.F b/src/rpa_gw_ic.F index bd1b7cff44..376e35c064 100644 --- a/src/rpa_gw_ic.F +++ b/src/rpa_gw_ic.F @@ -11,7 +11,7 @@ !> 06.2019 Moved from rpa_ri_gpw [Frederick Stein] ! ************************************************************************************************** MODULE rpa_gw_ic - USE dbcsr_api, ONLY: dbcsr_type + USE cp_dbcsr_api, ONLY: dbcsr_type USE dbt_api, ONLY: & dbt_contract, dbt_copy, dbt_copy_matrix_to_tensor, dbt_create, dbt_destroy, dbt_get_block, & dbt_get_info, dbt_iterator_blocks_left, dbt_iterator_next_block, dbt_iterator_start, & diff --git a/src/rpa_gw_im_time_util.F b/src/rpa_gw_im_time_util.F index 08622b31fb..5d41ac5772 100644 --- a/src/rpa_gw_im_time_util.F +++ b/src/rpa_gw_im_time_util.F @@ -16,6 +16,13 @@ MODULE rpa_gw_im_time_util USE basis_set_types, ONLY: gto_basis_set_p_type USE cell_types, ONLY: cell_type,& pbc + USE cp_dbcsr_api, ONLY: & + dbcsr_add_on_diag, dbcsr_create, dbcsr_distribution_get, dbcsr_distribution_new, & + dbcsr_distribution_release, dbcsr_distribution_type, dbcsr_filter, dbcsr_get_diag, & + dbcsr_get_info, 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_set_diag, dbcsr_type, dbcsr_type_no_symmetry USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr,& cp_dbcsr_m_by_n_from_row_template USE cp_fm_types, ONLY: cp_fm_create,& @@ -23,13 +30,6 @@ MODULE rpa_gw_im_time_util cp_fm_set_element,& cp_fm_to_fm,& cp_fm_type - USE dbcsr_api, ONLY: & - dbcsr_add_on_diag, dbcsr_create, dbcsr_distribution_get, dbcsr_distribution_new, & - dbcsr_distribution_release, dbcsr_distribution_type, dbcsr_filter, dbcsr_get_diag, & - dbcsr_get_info, 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_set_diag, dbcsr_type, dbcsr_type_no_symmetry USE dbt_api, ONLY: & dbt_contract, dbt_copy, dbt_copy_matrix_to_tensor, dbt_create, dbt_default_distvec, & dbt_destroy, dbt_get_info, dbt_pgrid_create, dbt_pgrid_destroy, dbt_pgrid_type, dbt_type diff --git a/src/rpa_gw_kpoints_util.F b/src/rpa_gw_kpoints_util.F index 5854a71b8f..16e23fc42e 100644 --- a/src/rpa_gw_kpoints_util.F +++ b/src/rpa_gw_kpoints_util.F @@ -32,6 +32,12 @@ MODULE rpa_gw_kpoints_util cp_cfm_to_fm,& cp_cfm_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_desymmetrize, dbcsr_filter, & + dbcsr_get_block_p, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & + dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, & + dbcsr_release, dbcsr_reserve_all_blocks, dbcsr_set, dbcsr_transposed, dbcsr_type, & + dbcsr_type_no_symmetry USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& copy_fm_to_dbcsr,& dbcsr_allocate_matrix_set @@ -42,12 +48,6 @@ MODULE rpa_gw_kpoints_util cp_fm_release,& cp_fm_set_all,& cp_fm_type - USE dbcsr_api, ONLY: & - dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_desymmetrize, dbcsr_filter, & - dbcsr_get_block_p, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & - dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, & - dbcsr_release, dbcsr_reserve_all_blocks, dbcsr_set, dbcsr_transposed, dbcsr_type, & - dbcsr_type_no_symmetry USE hfx_types, ONLY: hfx_release USE input_constants, ONLY: cholesky_off,& kp_weights_W_auto,& diff --git a/src/rpa_gw_sigma_x.F b/src/rpa_gw_sigma_x.F index 3d133b3552..dc40640984 100644 --- a/src/rpa_gw_sigma_x.F +++ b/src/rpa_gw_sigma_x.F @@ -21,6 +21,10 @@ MODULE rpa_gw_sigma_x cp_cfm_release,& cp_cfm_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, dbcsr_get_diag, dbcsr_multiply, & + dbcsr_p_type, dbcsr_release, dbcsr_release_p, dbcsr_set, dbcsr_type, & + dbcsr_type_antisymmetric, dbcsr_type_symmetric 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,& @@ -33,10 +37,6 @@ MODULE rpa_gw_sigma_x cp_fm_get_info,& cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, dbcsr_get_diag, dbcsr_multiply, & - dbcsr_p_type, dbcsr_release, dbcsr_release_p, dbcsr_set, dbcsr_type, & - dbcsr_type_antisymmetric, dbcsr_type_symmetric USE hfx_energy_potential, ONLY: integrate_four_center USE hfx_exx, ONLY: calc_exx_admm_xc_contributions,& exx_post_hfx,& diff --git a/src/rpa_im_time.F b/src/rpa_im_time.F index 55caf732ff..336d07255c 100644 --- a/src/rpa_im_time.F +++ b/src/rpa_im_time.F @@ -13,6 +13,11 @@ MODULE rpa_im_time USE cell_types, ONLY: cell_type,& get_cell + USE cp_dbcsr_api, ONLY: & + dbcsr_add, dbcsr_clear, dbcsr_copy, dbcsr_create, dbcsr_distribution_get, & + dbcsr_distribution_type, dbcsr_filter, dbcsr_get_info, dbcsr_init_p, dbcsr_p_type, & + dbcsr_release_p, dbcsr_reserve_all_blocks, dbcsr_scale, dbcsr_set, dbcsr_type, & + dbcsr_type_no_symmetry USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr,& dbcsr_allocate_matrix_set,& dbcsr_deallocate_matrix_set @@ -25,11 +30,6 @@ MODULE rpa_im_time cp_fm_set_all,& cp_fm_to_fm,& cp_fm_type - USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_clear, dbcsr_copy, dbcsr_create, dbcsr_distribution_get, & - dbcsr_distribution_type, dbcsr_filter, dbcsr_get_info, dbcsr_init_p, dbcsr_p_type, & - dbcsr_release_p, dbcsr_reserve_all_blocks, dbcsr_scale, dbcsr_set, dbcsr_type, & - dbcsr_type_no_symmetry USE dbt_api, ONLY: & dbt_batched_contract_finalize, dbt_batched_contract_init, dbt_contract, dbt_copy, & dbt_copy_matrix_to_tensor, dbt_copy_tensor_to_matrix, dbt_create, dbt_destroy, dbt_filter, & diff --git a/src/rpa_im_time_force_methods.F b/src/rpa_im_time_force_methods.F index 458bd42c2e..6d5df5d34f 100644 --- a/src/rpa_im_time_force_methods.F +++ b/src/rpa_im_time_force_methods.F @@ -27,6 +27,13 @@ MODULE rpa_im_time_force_methods USE core_ppnl, ONLY: build_core_ppnl USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_add, dbcsr_add_on_diag, dbcsr_clear, dbcsr_complete_redistribute, dbcsr_copy, & + dbcsr_create, dbcsr_distribution_new, dbcsr_distribution_release, dbcsr_distribution_type, & + 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_type_antisymmetric, dbcsr_type_no_symmetry, dbcsr_type_symmetric USE cp_dbcsr_cholesky, ONLY: cp_dbcsr_cholesky_decompose,& cp_dbcsr_cholesky_invert USE cp_dbcsr_diag, ONLY: cp_dbcsr_power @@ -45,13 +52,6 @@ MODULE rpa_im_time_force_methods cp_fm_set_all,& cp_fm_to_fm,& cp_fm_type - USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_add_on_diag, dbcsr_clear, dbcsr_complete_redistribute, dbcsr_copy, & - dbcsr_create, dbcsr_distribution_new, dbcsr_distribution_release, dbcsr_distribution_type, & - 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_type_antisymmetric, dbcsr_type_no_symmetry, dbcsr_type_symmetric USE dbt_api, ONLY: & dbt_batched_contract_finalize, dbt_batched_contract_init, dbt_clear, dbt_contract, & dbt_copy, dbt_copy_matrix_to_tensor, dbt_copy_tensor_to_matrix, dbt_create, dbt_destroy, & diff --git a/src/rpa_im_time_force_types.F b/src/rpa_im_time_force_types.F index c46e60714a..7cbe94fc3e 100644 --- a/src/rpa_im_time_force_types.F +++ b/src/rpa_im_time_force_types.F @@ -10,10 +10,10 @@ !> \author Augustin Bussy ! ************************************************************************************************** MODULE rpa_im_time_force_types - USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set - USE dbcsr_api, ONLY: dbcsr_p_type,& + USE cp_dbcsr_api, ONLY: dbcsr_p_type,& dbcsr_release,& dbcsr_type + USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set USE dbt_api, ONLY: dbt_destroy,& dbt_type USE hfx_types, ONLY: block_ind_type,& diff --git a/src/rpa_main.F b/src/rpa_main.F index eeea8b6582..a5d81d9f2a 100644 --- a/src/rpa_main.F +++ b/src/rpa_main.F @@ -23,6 +23,12 @@ MODULE rpa_main cp_blacs_env_release,& cp_blacs_env_type USE cp_cfm_types, ONLY: cp_cfm_type + USE cp_dbcsr_api, ONLY: dbcsr_add,& + dbcsr_clear,& + dbcsr_get_info,& + dbcsr_p_type,& + dbcsr_release,& + dbcsr_type USE cp_fm_basic_linalg, ONLY: cp_fm_scale_and_add USE cp_fm_struct, ONLY: cp_fm_struct_create,& cp_fm_struct_release,& @@ -32,12 +38,6 @@ MODULE rpa_main cp_fm_set_all,& cp_fm_to_fm,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_add,& - dbcsr_clear,& - dbcsr_get_info,& - dbcsr_p_type,& - dbcsr_release,& - dbcsr_type USE dbt_api, ONLY: dbt_type USE dgemm_counter_types, ONLY: dgemm_counter_init,& dgemm_counter_type,& diff --git a/src/rpa_rse.F b/src/rpa_rse.F index 4333aae036..5c1fa03ed6 100644 --- a/src/rpa_rse.F +++ b/src/rpa_rse.F @@ -15,6 +15,14 @@ MODULE rpa_rse USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_copy,& + dbcsr_create,& + dbcsr_init_p,& + dbcsr_p_type,& + dbcsr_release,& + dbcsr_scale,& + dbcsr_set,& + dbcsr_type_symmetric 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,& @@ -31,14 +39,6 @@ MODULE rpa_rse cp_fm_set_all,& cp_fm_to_fm_submat,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_copy,& - dbcsr_create,& - dbcsr_init_p,& - dbcsr_p_type,& - dbcsr_release,& - dbcsr_scale,& - dbcsr_set,& - dbcsr_type_symmetric USE hfx_energy_potential, ONLY: integrate_four_center USE hfx_exx, ONLY: exx_post_hfx,& exx_pre_hfx diff --git a/src/rpa_util.F b/src/rpa_util.F index 551bc273d0..56aa78f3a5 100644 --- a/src/rpa_util.F +++ b/src/rpa_util.F @@ -21,6 +21,9 @@ MODULE rpa_util cp_cfm_release,& cp_cfm_set_all,& cp_cfm_type + USE cp_dbcsr_api, ONLY: & + dbcsr_create, dbcsr_deallocate_matrix, dbcsr_filter, dbcsr_get_info, dbcsr_multiply, & + dbcsr_p_type, dbcsr_release, dbcsr_set, dbcsr_type USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& copy_fm_to_dbcsr,& dbcsr_allocate_matrix_set,& @@ -34,9 +37,6 @@ MODULE rpa_util USE cp_fm_types, ONLY: & cp_fm_copy_general, cp_fm_create, cp_fm_get_info, cp_fm_release, cp_fm_set_all, & cp_fm_set_element, cp_fm_to_fm, cp_fm_to_fm_submat_general, cp_fm_type - USE dbcsr_api, ONLY: & - dbcsr_create, dbcsr_deallocate_matrix, dbcsr_filter, dbcsr_get_info, dbcsr_multiply, & - dbcsr_p_type, dbcsr_release, dbcsr_set, dbcsr_type USE dbt_api, ONLY: dbt_destroy,& dbt_type USE dgemm_counter_types, ONLY: dgemm_counter_start,& diff --git a/src/rt_propagation_forces.F b/src/rt_propagation_forces.F index 296df29351..08b7d335d7 100644 --- a/src/rt_propagation_forces.F +++ b/src/rt_propagation_forces.F @@ -17,6 +17,11 @@ MODULE rt_propagation_forces get_atomic_kind_set USE cp_control_types, ONLY: dft_control_type,& rtp_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, 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_type, & + dbcsr_type_no_symmetry 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 @@ -24,11 +29,6 @@ MODULE rt_propagation_forces USE cp_fm_types, ONLY: cp_fm_create,& cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: & - dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, 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_type, & - dbcsr_type_no_symmetry USE kinds, ONLY: dp USE mathconstants, ONLY: one,& zero diff --git a/src/rt_propagation_types.F b/src/rt_propagation_types.F index 03c18920ff..fd81b31b0f 100644 --- a/src/rt_propagation_types.F +++ b/src/rt_propagation_types.F @@ -24,6 +24,11 @@ MODULE rt_propagation_types cite_reference USE cp_control_types, ONLY: dft_control_type,& rtp_control_type + USE cp_dbcsr_api, ONLY: dbcsr_create,& + dbcsr_deallocate_matrix,& + dbcsr_init_p,& + dbcsr_p_type,& + dbcsr_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,& @@ -36,11 +41,6 @@ MODULE rt_propagation_types cp_fm_release,& cp_fm_type USE cp_log_handling, ONLY: cp_to_string - USE dbcsr_api, ONLY: dbcsr_create,& - dbcsr_deallocate_matrix,& - dbcsr_init_p,& - dbcsr_p_type,& - dbcsr_type USE kinds, ONLY: dp USE qs_matrix_pools, ONLY: mpools_get,& qs_matrix_pools_type diff --git a/src/rt_propagation_velocity_gauge.F b/src/rt_propagation_velocity_gauge.F index db1e58a93e..2b6169071c 100644 --- a/src/rt_propagation_velocity_gauge.F +++ b/src/rt_propagation_velocity_gauge.F @@ -21,10 +21,7 @@ MODULE rt_propagation_velocity_gauge pbc USE core_ppnl, ONLY: build_core_ppnl 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 dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_create,& dbcsr_get_block_p,& dbcsr_init_p,& @@ -32,6 +29,9 @@ MODULE rt_propagation_velocity_gauge dbcsr_set,& dbcsr_type_antisymmetric,& dbcsr_type_symmetric + 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 efield_utils, ONLY: make_field USE external_potential_types, ONLY: gth_potential_p_type,& gth_potential_type,& diff --git a/src/rtp_admm_methods.F b/src/rtp_admm_methods.F index 369723044b..62759ee874 100644 --- a/src/rtp_admm_methods.F +++ b/src/rtp_admm_methods.F @@ -18,6 +18,9 @@ MODULE rtp_admm_methods get_admm_env USE cp_control_types, ONLY: admm_control_type,& dft_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_desymmetrize, & + dbcsr_get_info, dbcsr_p_type, dbcsr_release, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& copy_fm_to_dbcsr,& cp_dbcsr_plus_fm_fm_t @@ -27,9 +30,6 @@ MODULE rtp_admm_methods USE cp_fm_types, ONLY: cp_fm_get_info,& cp_fm_to_fm,& cp_fm_type - USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_desymmetrize, & - dbcsr_get_info, dbcsr_p_type, dbcsr_release, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry USE hfx_admm_utils, ONLY: create_admm_xc_section USE input_constants, ONLY: do_admm_basis_projection,& do_admm_purify_none diff --git a/src/s_square_methods.F b/src/s_square_methods.F index a03c6ea703..78b2c01297 100644 --- a/src/s_square_methods.F +++ b/src/s_square_methods.F @@ -16,6 +16,7 @@ MODULE s_square_methods USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: s2_restraint_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply USE cp_fm_struct, ONLY: cp_fm_struct_create,& cp_fm_struct_release,& @@ -24,7 +25,6 @@ MODULE s_square_methods cp_fm_get_info,& cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type USE input_constants, ONLY: do_s2_constraint,& do_s2_restraint USE kinds, ONLY: dp diff --git a/src/se_core_matrix.F b/src/se_core_matrix.F index 68c157c3da..26ba6df52f 100644 --- a/src/se_core_matrix.F +++ b/src/se_core_matrix.F @@ -15,6 +15,10 @@ MODULE se_core_matrix get_atomic_kind,& get_atomic_kind_set USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: & + 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 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,& @@ -23,10 +27,6 @@ MODULE se_core_matrix cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: & - 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.F b/src/se_fock_matrix.F index 71201833cd..18d6b9d2c4 100644 --- a/src/se_fock_matrix.F +++ b/src/se_fock_matrix.F @@ -20,17 +20,17 @@ MODULE se_fock_matrix atprop_type USE cp_control_types, ONLY: dft_control_type,& semi_empirical_control_type - 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 dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_copy,& dbcsr_dot,& dbcsr_get_info,& dbcsr_multiply,& dbcsr_p_type,& dbcsr_type + 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 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 99df7a4b92..a657549e47 100644 --- a/src/se_fock_matrix_coulomb.F +++ b/src/se_fock_matrix_coulomb.F @@ -23,13 +23,7 @@ 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 dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_distribute,& dbcsr_get_block_diag,& dbcsr_get_block_p,& @@ -37,6 +31,12 @@ MODULE se_fock_matrix_coulomb dbcsr_replicate_all,& dbcsr_set,& dbcsr_sum_replicated + 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 distribution_1d_types, ONLY: distribution_1d_type USE ewald_environment_types, ONLY: ewald_env_get,& ewald_environment_type diff --git a/src/se_fock_matrix_dbg.F b/src/se_fock_matrix_dbg.F index 7e838402ce..fcc024dd65 100644 --- a/src/se_fock_matrix_dbg.F +++ b/src/se_fock_matrix_dbg.F @@ -6,7 +6,7 @@ !--------------------------------------------------------------------------------------------------! MODULE se_fock_matrix_dbg - USE dbcsr_api, ONLY: dbcsr_dot,& + USE cp_dbcsr_api, ONLY: dbcsr_dot,& dbcsr_p_type,& dbcsr_set USE kinds, ONLY: dp diff --git a/src/se_fock_matrix_exchange.F b/src/se_fock_matrix_exchange.F index 6d163118a4..4f85845d1f 100644 --- a/src/se_fock_matrix_exchange.F +++ b/src/se_fock_matrix_exchange.F @@ -19,7 +19,7 @@ MODULE se_fock_matrix_exchange USE cell_types, ONLY: cell_type USE cp_control_types, ONLY: dft_control_type,& semi_empirical_control_type - USE dbcsr_api, ONLY: dbcsr_get_block_p,& + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& dbcsr_p_type USE input_constants, ONLY: do_se_IS_kdso,& do_se_IS_kdso_d diff --git a/src/soc_pseudopotential_methods.F b/src/soc_pseudopotential_methods.F index d89507a636..2d6d2f7f45 100644 --- a/src/soc_pseudopotential_methods.F +++ b/src/soc_pseudopotential_methods.F @@ -14,6 +14,13 @@ MODULE soc_pseudopotential_methods cp_cfm_to_cfm,& cp_cfm_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_add,& + dbcsr_create,& + dbcsr_desymmetrize,& + dbcsr_p_type,& + dbcsr_set,& + dbcsr_type_antisymmetric,& + dbcsr_type_no_symmetry 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,& @@ -24,13 +31,6 @@ MODULE soc_pseudopotential_methods cp_fm_get_info,& cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_add,& - dbcsr_create,& - dbcsr_desymmetrize,& - dbcsr_p_type,& - dbcsr_set,& - dbcsr_type_antisymmetric,& - dbcsr_type_no_symmetry USE kinds, ONLY: dp USE mathconstants, ONLY: gaussi,& z_one,& diff --git a/src/soc_pseudopotential_utils.F b/src/soc_pseudopotential_utils.F index f1b64bd106..f900c7cc90 100644 --- a/src/soc_pseudopotential_utils.F +++ b/src/soc_pseudopotential_utils.F @@ -17,6 +17,7 @@ MODULE soc_pseudopotential_utils cp_cfm_to_fm,& cp_cfm_type,& cp_fm_to_cfm + USE cp_dbcsr_api, ONLY: dbcsr_type USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm USE cp_fm_struct, ONLY: cp_fm_struct_create,& cp_fm_struct_release,& @@ -27,7 +28,6 @@ MODULE soc_pseudopotential_utils cp_fm_set_all,& cp_fm_to_fm_submat,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_type USE kinds, ONLY: dp USE mathconstants, ONLY: gaussi,& z_one,& diff --git a/src/start/PACKAGE b/src/start/PACKAGE index e13430db5d..cd22196069 100644 --- a/src/start/PACKAGE +++ b/src/start/PACKAGE @@ -6,6 +6,7 @@ "../input", "../grid", "../dbm", + "../dbx", "../pw", "../fm", "../tmc", diff --git a/src/start/cp2k_runs.F b/src/start/cp2k_runs.F index 4f7c4ce702..9ed90fc9c7 100644 --- a/src/start/cp2k_runs.F +++ b/src/start/cp2k_runs.F @@ -18,6 +18,10 @@ MODULE cp2k_runs cp2k_version,& cp2k_year USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_finalize_lib,& + dbcsr_init_lib,& + dbcsr_print_config,& + dbcsr_print_statistics USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_config USE cp_dlaf_utils_api, ONLY: cp_dlaf_finalize,& cp_dlaf_initialize @@ -40,10 +44,6 @@ MODULE cp2k_runs cp_unit_set_release,& cp_unit_set_type,& print_all_units - USE dbcsr_api, ONLY: dbcsr_finalize_lib,& - dbcsr_init_lib,& - dbcsr_print_config,& - dbcsr_print_statistics USE dbm_api, ONLY: dbm_library_print_stats USE environment, ONLY: cp2k_finalize,& cp2k_init,& diff --git a/src/start/input_cp2k.F b/src/start/input_cp2k.F index 8568bc85e5..82f0cdd7d6 100644 --- a/src/start/input_cp2k.F +++ b/src/start/input_cp2k.F @@ -12,16 +12,16 @@ !> \author fawzi ! ************************************************************************************************** MODULE input_cp2k + USE cp_dbcsr_api, ONLY: dbcsr_test_binary_io,& + dbcsr_test_mm,& + dbcsr_type_complex_8,& + dbcsr_type_real_8 USE cp_eri_mme_interface, ONLY: create_eri_mme_test_section USE cp_output_handling, ONLY: add_last_numeric,& cp_print_key_section_create,& low_print_level,& medium_print_level,& silent_print_level - USE dbcsr_api, ONLY: dbcsr_test_binary_io,& - dbcsr_test_mm,& - dbcsr_type_complex_8,& - dbcsr_type_real_8 USE input_constants, ONLY: & do_diag_syevd, do_diag_syevx, do_mat_random, do_mat_read, do_pwgrid_ns_fullspace, & do_pwgrid_ns_halfspace, do_pwgrid_spherical, ehrenfest, numerical diff --git a/src/stm_images.F b/src/stm_images.F index 65ae1996dc..ddb7048a05 100644 --- a/src/stm_images.F +++ b/src/stm_images.F @@ -14,6 +14,11 @@ ! ************************************************************************************************** MODULE stm_images USE cp_array_utils, ONLY: cp_1d_r_p_type + USE cp_dbcsr_api, ONLY: dbcsr_copy,& + dbcsr_deallocate_matrix,& + dbcsr_p_type,& + dbcsr_set,& + dbcsr_type USE cp_dbcsr_operations, ONLY: cp_dbcsr_plus_fm_fm_t USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale USE cp_fm_struct, ONLY: cp_fm_struct_create,& @@ -29,11 +34,6 @@ MODULE stm_images USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube - USE dbcsr_api, ONLY: dbcsr_copy,& - dbcsr_deallocate_matrix,& - dbcsr_p_type,& - dbcsr_set,& - dbcsr_type USE input_section_types, ONLY: section_get_ivals,& section_vals_type,& section_vals_val_get diff --git a/src/submatrix_dissection.F b/src/submatrix_dissection.F index b6c8b16014..26e531588c 100644 --- a/src/submatrix_dissection.F +++ b/src/submatrix_dissection.F @@ -41,7 +41,7 @@ MODULE submatrix_dissection USE bibliography, ONLY: Lass2018,& cite_reference - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_distribution_get, dbcsr_distribution_type, 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, & diff --git a/src/task_list_methods.F b/src/task_list_methods.F index 83e1f5d3c4..f8c1e025a5 100644 --- a/src/task_list_methods.F +++ b/src/task_list_methods.F @@ -25,14 +25,14 @@ MODULE task_list_methods cube_info_type, & return_cube, & return_cube_nonortho - USE dbcsr_api, ONLY: dbcsr_convert_sizes_to_offsets, & - dbcsr_finalize, & - dbcsr_get_block_p, & - dbcsr_get_info, & - dbcsr_p_type, & - dbcsr_put_block, & - dbcsr_type, & - dbcsr_work_create + USE cp_dbcsr_api, ONLY: dbcsr_convert_sizes_to_offsets, & + dbcsr_finalize, & + dbcsr_get_block_p, & + dbcsr_get_info, & + dbcsr_p_type, & + dbcsr_put_block, & + dbcsr_type, & + dbcsr_work_create USE gaussian_gridlevels, ONLY: gaussian_gridlevel, & gridlevel_info_type USE kinds, ONLY: default_string_length, & diff --git a/src/transport.F b/src/transport.F index 8778311d85..3b3a98f2c2 100644 --- a/src/transport.F +++ b/src/transport.F @@ -30,6 +30,12 @@ MODULE transport USE bibliography, ONLY: Bruck2014,& cite_reference USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_convert_csr_to_dbcsr, dbcsr_convert_dbcsr_to_csr, dbcsr_copy, & + dbcsr_copy_into_existing, dbcsr_create, dbcsr_csr_create, dbcsr_csr_create_from_dbcsr, & + dbcsr_csr_dbcsr_blkrow_dist, dbcsr_csr_print_sparsity, dbcsr_csr_type, & + dbcsr_deallocate_matrix, dbcsr_desymmetrize, dbcsr_has_symmetry, dbcsr_set, dbcsr_type, & + dbcsr_type_no_symmetry, dbcsr_type_real_8 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_to_csr_screening USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_unit_nr,& @@ -39,12 +45,6 @@ MODULE transport cp_print_key_should_output,& cp_print_key_unit_nr USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube - USE dbcsr_api, ONLY: & - dbcsr_convert_csr_to_dbcsr, dbcsr_convert_dbcsr_to_csr, dbcsr_copy, & - dbcsr_copy_into_existing, dbcsr_create, dbcsr_csr_create, dbcsr_csr_create_from_dbcsr, & - dbcsr_csr_dbcsr_blkrow_dist, dbcsr_csr_print_sparsity, dbcsr_csr_type, & - dbcsr_deallocate_matrix, dbcsr_desymmetrize, dbcsr_has_symmetry, dbcsr_set, dbcsr_type, & - dbcsr_type_no_symmetry, dbcsr_type_real_8 USE input_section_types, ONLY: section_get_ivals,& section_vals_get,& section_vals_get_subs_vals,& diff --git a/src/transport_env_types.F b/src/transport_env_types.F index f526629a19..d47990cf41 100644 --- a/src/transport_env_types.F +++ b/src/transport_env_types.F @@ -19,7 +19,7 @@ MODULE transport_env_types USE ISO_C_BINDING, ONLY: & C_ASSOCIATED, C_BOOL, C_DOUBLE, C_FUNPTR, C_F_POINTER, C_INT, C_NULL_FUNPTR, C_NULL_PTR, & C_PTR - USE dbcsr_api, ONLY: dbcsr_csr_destroy,& + USE cp_dbcsr_api, ONLY: dbcsr_csr_destroy,& dbcsr_csr_type,& dbcsr_deallocate_matrix,& dbcsr_release,& diff --git a/src/wannier_states.F b/src/wannier_states.F index 0013a32ccc..497f4e6d9e 100644 --- a/src/wannier_states.F +++ b/src/wannier_states.F @@ -10,6 +10,7 @@ !> \author Alin M Elena ! ************************************************************************************************** MODULE wannier_states + USE cp_dbcsr_api, ONLY: dbcsr_type USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply USE cp_fm_struct, ONLY: cp_fm_struct_create,& cp_fm_struct_release,& @@ -26,7 +27,6 @@ MODULE wannier_states USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr USE cp_units, ONLY: cp_unit_from_cp2k - USE dbcsr_api, ONLY: dbcsr_type USE input_section_types, ONLY: section_vals_get_subs_vals,& section_vals_type,& section_vals_val_get diff --git a/src/xas_env_types.F b/src/xas_env_types.F index d071d205ed..8ace3dce61 100644 --- a/src/xas_env_types.F +++ b/src/xas_env_types.F @@ -17,12 +17,12 @@ 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_api, ONLY: dbcsr_p_type USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set USE cp_fm_pool_types, ONLY: cp_fm_pool_p_type,& fm_pools_give_back_fm_vect USE cp_fm_types, ONLY: cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type USE kinds, ONLY: dp USE qs_loc_types, ONLY: qs_loc_env_release,& qs_loc_env_type diff --git a/src/xas_methods.F b/src/xas_methods.F index 49ae60e997..452c330714 100644 --- a/src/xas_methods.F +++ b/src/xas_methods.F @@ -27,6 +27,14 @@ MODULE xas_methods pbc USE cp_array_utils, ONLY: cp_2d_r_p_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_convert_offsets_to_sizes,& + dbcsr_copy,& + dbcsr_create,& + dbcsr_distribution_type,& + dbcsr_p_type,& + dbcsr_set,& + dbcsr_type,& + dbcsr_type_antisymmetric 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,& @@ -52,14 +60,6 @@ MODULE xas_methods cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_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/xas_restart.F b/src/xas_restart.F index 8198503d87..b9aa2196d9 100644 --- a/src/xas_restart.F +++ b/src/xas_restart.F @@ -20,6 +20,7 @@ MODULE xas_restart USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply USE cp_files, ONLY: close_file,& open_file @@ -39,7 +40,6 @@ MODULE xas_restart cp_print_key_generate_filename,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_p_type USE input_section_types, ONLY: section_vals_type USE kinds, ONLY: default_path_length,& default_string_length,& diff --git a/src/xas_tdp_atom.F b/src/xas_tdp_atom.F index 3548321905..b8885872b0 100644 --- a/src/xas_tdp_atom.F +++ b/src/xas_tdp_atom.F @@ -27,17 +27,17 @@ MODULE xas_tdp_atom USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type,& qs_control_type - USE cp_dbcsr_cholesky, ONLY: cp_dbcsr_cholesky_decompose,& - cp_dbcsr_cholesky_invert - USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set - USE cp_log_handling, ONLY: cp_logger_get_default_io_unit - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_copy, dbcsr_create, dbcsr_distribution_get, dbcsr_distribution_new, & dbcsr_distribution_release, dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, & dbcsr_get_block_p, dbcsr_get_stored_coordinates, dbcsr_iterator_blocks_left, & dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, & dbcsr_p_type, dbcsr_put_block, dbcsr_release, dbcsr_replicate_all, dbcsr_set, dbcsr_type, & dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, dbcsr_type_symmetric + USE cp_dbcsr_cholesky, ONLY: cp_dbcsr_cholesky_decompose,& + cp_dbcsr_cholesky_invert + USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set + USE cp_log_handling, ONLY: cp_logger_get_default_io_unit USE dbt_api, ONLY: dbt_destroy,& dbt_get_block,& dbt_iterator_blocks_left,& diff --git a/src/xas_tdp_correction.F b/src/xas_tdp_correction.F index 1243aa8d04..78d7bc8f87 100644 --- a/src/xas_tdp_correction.F +++ b/src/xas_tdp_correction.F @@ -25,6 +25,10 @@ MODULE xas_tdp_correction cp_cfm_type,& cp_fm_to_cfm USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_copy, dbcsr_create, dbcsr_distribution_get, dbcsr_distribution_new, & + dbcsr_distribution_release, dbcsr_distribution_type, dbcsr_get_info, dbcsr_p_type, & + dbcsr_release, dbcsr_type USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr,& cp_dbcsr_sm_fm_multiply,& dbcsr_deallocate_matrix_set @@ -41,10 +45,6 @@ MODULE xas_tdp_correction cp_fm_to_fm_submat,& cp_fm_type USE cp_log_handling, ONLY: cp_logger_get_default_io_unit - USE dbcsr_api, ONLY: & - dbcsr_copy, dbcsr_create, dbcsr_distribution_get, dbcsr_distribution_new, & - dbcsr_distribution_release, dbcsr_distribution_type, dbcsr_get_info, dbcsr_p_type, & - dbcsr_release, dbcsr_type USE dbt_api, ONLY: & dbt_contract, dbt_copy, dbt_copy_matrix_to_tensor, dbt_create, dbt_default_distvec, & dbt_destroy, dbt_distribution_destroy, dbt_distribution_new, dbt_distribution_type, & diff --git a/src/xas_tdp_integrals.F b/src/xas_tdp_integrals.F index f854ad92f9..1e334a4047 100644 --- a/src/xas_tdp_integrals.F +++ b/src/xas_tdp_integrals.F @@ -25,14 +25,14 @@ MODULE xas_tdp_integrals USE cp_array_utils, ONLY: cp_1d_i_p_type,& cp_2d_r_p_type USE cp_blacs_env, ONLY: cp_blacs_env_type + USE cp_dbcsr_api, ONLY: dbcsr_distribution_get,& + dbcsr_distribution_release,& + dbcsr_distribution_type USE cp_dbcsr_operations, ONLY: cp_dbcsr_dist2d_to_dist USE cp_eri_mme_interface, ONLY: cp_eri_mme_param,& cp_eri_mme_set_params USE cp_files, ONLY: close_file,& open_file - USE dbcsr_api, ONLY: dbcsr_distribution_get,& - dbcsr_distribution_release,& - dbcsr_distribution_type USE dbt_api, ONLY: & dbt_create, dbt_distribution_destroy, dbt_distribution_new, dbt_distribution_type, & dbt_finalize, dbt_pgrid_create, dbt_pgrid_destroy, dbt_pgrid_type, dbt_put_block, & diff --git a/src/xas_tdp_kernel.F b/src/xas_tdp_kernel.F index 4b07749d3b..aa382e663d 100644 --- a/src/xas_tdp_kernel.F +++ b/src/xas_tdp_kernel.F @@ -12,9 +12,7 @@ MODULE xas_tdp_kernel USE basis_set_types, ONLY: gto_basis_set_p_type - USE cp_dbcsr_operations, ONLY: cp_dbcsr_dist2d_to_dist,& - dbcsr_deallocate_matrix_set - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_complete_redistribute, dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, & dbcsr_distribution_get, dbcsr_distribution_new, dbcsr_distribution_release, & dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, dbcsr_get_block_p, dbcsr_get_info, & @@ -22,6 +20,8 @@ MODULE xas_tdp_kernel dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, & dbcsr_p_type, dbcsr_put_block, dbcsr_release, dbcsr_reserve_block2d, dbcsr_set, & dbcsr_transposed, dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_symmetric + USE cp_dbcsr_operations, ONLY: cp_dbcsr_dist2d_to_dist,& + dbcsr_deallocate_matrix_set USE dbt_api, ONLY: dbt_get_block,& dbt_iterator_blocks_left,& dbt_iterator_next_block,& diff --git a/src/xas_tdp_methods.F b/src/xas_tdp_methods.F index e2af11b0ed..783591e783 100644 --- a/src/xas_tdp_methods.F +++ b/src/xas_tdp_methods.F @@ -26,6 +26,11 @@ MODULE xas_tdp_methods pbc USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_add_on_diag, dbcsr_complete_redistribute, dbcsr_copy, dbcsr_create, dbcsr_filter, & + dbcsr_finalize, dbcsr_get_info, dbcsr_get_occupation, dbcsr_multiply, dbcsr_p_type, & + dbcsr_release, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, & + dbcsr_type_symmetric USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& copy_fm_to_dbcsr,& cp_dbcsr_sm_fm_multiply @@ -52,11 +57,6 @@ MODULE xas_tdp_methods cp_print_key_should_output,& cp_print_key_unit_nr,& debug_print_level - USE dbcsr_api, ONLY: & - dbcsr_add_on_diag, dbcsr_complete_redistribute, dbcsr_copy, dbcsr_create, dbcsr_filter, & - dbcsr_finalize, dbcsr_get_info, dbcsr_get_occupation, dbcsr_multiply, dbcsr_p_type, & - dbcsr_release, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, & - dbcsr_type_symmetric USE input_constants, ONLY: & do_admm_purify_cauchy_subspace, do_admm_purify_mo_diag, do_admm_purify_none, do_loc_none, & do_potential_coulomb, do_potential_id, do_potential_short, do_potential_truncated, & diff --git a/src/xas_tdp_types.F b/src/xas_tdp_types.F index e67395fed3..ef254bd6b5 100644 --- a/src/xas_tdp_types.F +++ b/src/xas_tdp_types.F @@ -16,15 +16,15 @@ MODULE xas_tdp_types cp_2d_i_p_type,& cp_2d_r_p_type,& cp_3d_r_p_type - USE cp_files, ONLY: file_exists - USE cp_fm_types, ONLY: cp_fm_release,& - cp_fm_type - USE dbcsr_api, ONLY: dbcsr_distribution_release,& + USE cp_dbcsr_api, ONLY: dbcsr_distribution_release,& dbcsr_distribution_type,& dbcsr_p_type,& dbcsr_release,& dbcsr_release_p,& dbcsr_type + USE cp_files, ONLY: file_exists + USE cp_fm_types, ONLY: cp_fm_release,& + cp_fm_type USE dbt_api, ONLY: dbt_destroy,& dbt_type USE distribution_2d_types, ONLY: distribution_2d_release,& diff --git a/src/xas_tdp_utils.F b/src/xas_tdp_utils.F index 313a665961..190a2470fd 100644 --- a/src/xas_tdp_utils.F +++ b/src/xas_tdp_utils.F @@ -19,6 +19,13 @@ MODULE xas_tdp_utils cp_cfm_release,& cp_cfm_type,& cp_fm_to_cfm + USE cp_dbcsr_api, ONLY: & + dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_distribution_get, dbcsr_distribution_new, & + dbcsr_distribution_release, dbcsr_distribution_type, dbcsr_finalize, 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_put_block, dbcsr_release, dbcsr_reserve_all_blocks, dbcsr_set, & + dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_symmetric USE cp_dbcsr_cholesky, ONLY: cp_dbcsr_cholesky_decompose,& cp_dbcsr_cholesky_invert USE cp_dbcsr_diag, ONLY: cp_dbcsr_power @@ -45,13 +52,6 @@ MODULE xas_tdp_utils cp_fm_to_fm_submat,& cp_fm_type USE cp_log_handling, ONLY: cp_logger_get_default_io_unit - USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_distribution_get, dbcsr_distribution_new, & - dbcsr_distribution_release, dbcsr_distribution_type, dbcsr_finalize, 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_put_block, dbcsr_release, dbcsr_reserve_all_blocks, dbcsr_set, & - dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_symmetric USE input_constants, ONLY: ot_precond_full_single,& tddfpt_singlet,& tddfpt_spin_cons,& diff --git a/src/xas_tp_scf.F b/src/xas_tp_scf.F index f600dc1d9a..e4d73bd359 100644 --- a/src/xas_tp_scf.F +++ b/src/xas_tp_scf.F @@ -20,6 +20,8 @@ MODULE xas_tp_scf USE cp_array_utils, ONLY: cp_2d_r_p_type USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_copy,& + dbcsr_p_type USE cp_external_control, ONLY: external_control USE cp_fm_types, ONLY: cp_fm_get_submatrix,& cp_fm_init_random,& @@ -37,8 +39,6 @@ MODULE xas_tp_scf cp_print_key_should_output,& cp_print_key_unit_nr,& cp_rm_iter_level - USE dbcsr_api, ONLY: dbcsr_copy,& - dbcsr_p_type USE input_constants, ONLY: ot_precond_full_kinetic,& ot_precond_solver_default,& xas_dscf diff --git a/src/xc_adiabatic_utils.F b/src/xc_adiabatic_utils.F index 5347ff17ee..4a19175176 100644 --- a/src/xc_adiabatic_utils.F +++ b/src/xc_adiabatic_utils.F @@ -16,7 +16,7 @@ MODULE xc_adiabatic_utils USE cp_control_types, ONLY: dft_control_type - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE hfx_communication, ONLY: scale_and_add_fock_to_ks_matrix USE hfx_derivatives, ONLY: derivatives_four_center USE hfx_types, ONLY: hfx_type diff --git a/src/xc_pot_saop.F b/src/xc_pot_saop.F index 8dd804ab33..a674f70410 100644 --- a/src/xc_pot_saop.F +++ b/src/xc_pot_saop.F @@ -14,6 +14,10 @@ MODULE xc_pot_saop USE basis_set_types, ONLY: gto_basis_set_type USE cp_array_utils, ONLY: cp_1d_r_p_type USE cp_control_types, ONLY: dft_control_type + USE cp_dbcsr_api, ONLY: dbcsr_copy,& + dbcsr_deallocate_matrix,& + dbcsr_p_type,& + dbcsr_set USE cp_dbcsr_operations, ONLY: cp_dbcsr_plus_fm_fm_t,& dbcsr_allocate_matrix_set,& dbcsr_deallocate_matrix_set @@ -25,10 +29,6 @@ MODULE xc_pot_saop cp_fm_set_all,& cp_fm_set_submatrix,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_copy,& - dbcsr_deallocate_matrix,& - dbcsr_p_type,& - dbcsr_set USE input_constants, ONLY: do_method_gapw,& oe_gllb,& oe_lb,& diff --git a/src/xtb_coulomb.F b/src/xtb_coulomb.F index a4f3b5e09f..5687f95a7e 100644 --- a/src/xtb_coulomb.F +++ b/src/xtb_coulomb.F @@ -24,7 +24,7 @@ MODULE xtb_coulomb pbc USE cp_control_types, ONLY: dft_control_type,& xtb_control_type - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_get_block_p,& dbcsr_iterator_blocks_left,& dbcsr_iterator_next_block,& diff --git a/src/xtb_ehess.F b/src/xtb_ehess.F index f80a7ebbcd..c5de927f97 100644 --- a/src/xtb_ehess.F +++ b/src/xtb_ehess.F @@ -17,7 +17,7 @@ MODULE xtb_ehess pbc USE cp_control_types, ONLY: dft_control_type,& xtb_control_type - USE dbcsr_api, ONLY: dbcsr_get_block_p,& + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& dbcsr_iterator_blocks_left,& dbcsr_iterator_next_block,& dbcsr_iterator_start,& diff --git a/src/xtb_ehess_force.F b/src/xtb_ehess_force.F index 73445e7582..7697f81312 100644 --- a/src/xtb_ehess_force.F +++ b/src/xtb_ehess_force.F @@ -17,12 +17,12 @@ MODULE xtb_ehess_force pbc USE cp_control_types, ONLY: dft_control_type,& xtb_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_add, dbcsr_get_block_p, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & + dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, dbcsr_type USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_unit_nr,& cp_logger_type - USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_get_block_p, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & - dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, dbcsr_type USE distribution_1d_types, ONLY: distribution_1d_type USE ewald_environment_types, ONLY: ewald_env_get,& ewald_environment_type diff --git a/src/xtb_matrices.F b/src/xtb_matrices.F index 268cdf89ff..47d3e04acd 100644 --- a/src/xtb_matrices.F +++ b/src/xtb_matrices.F @@ -27,6 +27,9 @@ MODULE xtb_matrices USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type,& xtb_control_type + USE cp_dbcsr_api, ONLY: & + dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_dot, dbcsr_finalize, dbcsr_get_block_p, & + dbcsr_multiply, dbcsr_p_type, dbcsr_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 @@ -39,9 +42,6 @@ MODULE xtb_matrices cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: & - dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_dot, dbcsr_finalize, dbcsr_get_block_p, & - dbcsr_multiply, dbcsr_p_type, dbcsr_type USE efield_tb_methods, ONLY: efield_tb_matrix USE ewald_environment_types, ONLY: ewald_env_get,& ewald_environment_type