Reintroduce cp_dbcsr_api as wrapper for DBCSR

hfp · May 30, 2024 · 4837b70 · 4837b70
1 parent 3905869
commit 4837b70
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Showing 360 changed files with 606 additions and 352 deletions.
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
@@ -18,7 +18,7 @@ MODULE admm_dm_methods
    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, &

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
@@ -63,7 +63,7 @@ MODULE admm_methods
                                               cp_print_key_finished_output,&
                                               cp_print_key_should_output,&
                                               cp_print_key_unit_nr
-   USE dbcsr_api,                       ONLY: &
+   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, &

diff --git a/src/admm_types.F b/src/admm_types.F
@@ -26,7 +26,7 @@ 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 cp_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
@@ -15,7 +15,7 @@
 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,&

diff --git a/src/almo_scf.F b/src/almo_scf.F
@@ -53,7 +53,7 @@ MODULE almo_scf
    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, &

diff --git a/src/almo_scf_diis_types.F b/src/almo_scf_diis_types.F
@@ -15,7 +15,7 @@ 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,&

diff --git a/src/almo_scf_lbfgs_types.F b/src/almo_scf_lbfgs_types.F
@@ -16,7 +16,7 @@ MODULE almo_scf_lbfgs_types
    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,&

diff --git a/src/almo_scf_methods.F b/src/almo_scf_methods.F
@@ -24,7 +24,7 @@ MODULE almo_scf_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_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, &

diff --git a/src/almo_scf_optimizer.F b/src/almo_scf_optimizer.F
@@ -58,7 +58,7 @@ MODULE almo_scf_optimizer
                                               ct_step_env_init,&
                                               ct_step_env_set,&
                                               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_dtanh, dbcsr_func_inverse, dbcsr_func_tanh, &

diff --git a/src/almo_scf_qs.F b/src/almo_scf_qs.F
@@ -34,7 +34,7 @@ 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: &
+   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, &

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

diff --git 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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -28,7 +28,7 @@ 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,&
+   USE cp_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
@@ -23,7 +23,7 @@ MODULE cp_dbcsr_cp2k_link
                                               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

diff --git a/src/cp_dbcsr_diag.F b/src/cp_dbcsr_diag.F
@@ -34,7 +34,7 @@ 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,&
+   USE cp_dbcsr_api,                    ONLY: dbcsr_get_info,&
                                               dbcsr_type
    USE kinds,                           ONLY: dp
    USE message_passing,                 ONLY: mp_para_env_type

diff --git a/src/cp_dbcsr_operations.F b/src/cp_dbcsr_operations.F
@@ -19,7 +19,7 @@ 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, &
+   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, &

diff --git a/src/cp_dbcsr_output.F b/src/cp_dbcsr_output.F
@@ -24,7 +24,7 @@ MODULE cp_dbcsr_output
                                               cp_fm_type
    USE cp_log_handling,                 ONLY: cp_get_default_logger,&
                                               cp_logger_type
-   USE dbcsr_api,                       ONLY: &
+   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, &

diff --git a/src/cp_ddapc.F b/src/cp_ddapc.F
@@ -29,7 +29,7 @@ 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,&
+   USE cp_dbcsr_api,                    ONLY: dbcsr_copy,&
                                               dbcsr_p_type,&
                                               dbcsr_set
    USE input_constants,                 ONLY: do_spin_density

diff --git a/src/ct_methods.F b/src/ct_methods.F
@@ -19,7 +19,7 @@ MODULE ct_methods
                                               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, &

diff --git 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
@@ -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
@@ -13,7 +13,7 @@
 ! **************************************************************************************************
 
 MODULE dbcsr_vector
-   USE dbcsr_api, ONLY: dbcsr_copy, &
+   USE cp_dbcsr_api, ONLY: dbcsr_copy, &
                         dbcsr_create, &
                         dbcsr_distribution_get, &
                         dbcsr_distribution_new, &

diff --git 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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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,&
-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",
     }