Merge branch 'master' of https://github.com/cp2k/cp2k

hfp · May 30, 2024 · 54d1ddc · 54d1ddc
2 parents b2a014f + 0afa151
commit 54d1ddc
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diff --git 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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -19,14 +19,14 @@ 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,&
                                               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
    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
@@ -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
@@ -47,20 +47,20 @@ 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, &
         dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, &
         dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, dbcsr_nblkcols_total, &
         dbcsr_nblkrows_total, dbcsr_p_type, dbcsr_release, dbcsr_reserve_block2d, dbcsr_scale, &
         dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_symmetric, dbcsr_work_create
+   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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
-Original file line number
+Diff line change
@@ Expand Up / @@ -22,6 +22,7 @@ @@
             "grid",
             "dbm",
             "dbt",
+            "dbx",
         ],
         "implicit": "INIT_METADYN|META_FORCE_CALCULATION|plumed_f_installed|plumed_f_gcreate|plumed_f_gcmd",
     }