Replace dbcsr_copy_into_existing(...) with dbcsr_copy(..., keep_spars…

…ity=.TRUE.)
hfp · Jun 2, 2024 · 217d986 · 217d986
1 parent 50e1bb5
commit 217d986
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Showing 9 changed files with 50 additions and 74 deletions.
diff --git a/src/almo_scf_qs.F b/src/almo_scf_qs.F
@@ -23,12 +23,12 @@ MODULE almo_scf_qs
                                               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
+        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, &
+        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,&
@@ -486,7 +486,7 @@ SUBROUTINE matrix_almo_to_qs(matrix_almo, matrix_qs, mat_distr_aos)
 
       SELECT CASE (mat_distr_aos)
       CASE (almo_mat_distr_atomic)
-         CALL dbcsr_copy_into_existing(matrix_qs, matrix_almo)
+         CALL dbcsr_copy(matrix_qs, matrix_almo, keep_sparsity=.TRUE.)
       CASE (almo_mat_distr_molecular)
          CALL dbcsr_set(matrix_qs, 0.0_dp)
          CALL dbcsr_complete_redistribute(matrix_almo, matrix_qs, keep_sparsity=.TRUE.)

diff --git a/src/dbx/cp_dbcsr_api.F b/src/dbx/cp_dbcsr_api.F
@@ -22,7 +22,6 @@ MODULE cp_dbcsr_api
       dbcsr_convert_offsets_to_sizes, &
       dbcsr_convert_sizes_to_offsets, &
       dbcsr_copy_prv => dbcsr_copy, &
-      dbcsr_copy_into_existing_prv => dbcsr_copy_into_existing, &
       dbcsr_create_prv => dbcsr_create, &
       dbcsr_csr_create, &
       dbcsr_csr_create_from_dbcsr_prv => dbcsr_csr_create_from_dbcsr, &
@@ -157,7 +156,6 @@ MODULE cp_dbcsr_api
    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
@@ -506,16 +504,6 @@ SUBROUTINE dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
                           keep_imaginary=keep_imaginary)
    END SUBROUTINE dbcsr_copy
 
-! **************************************************************************************************
-!> \brief ...
-! **************************************************************************************************
-   SUBROUTINE dbcsr_copy_into_existing(matrix_b, matrix_a)
-      TYPE(dbcsr_type), INTENT(INOUT)                    :: matrix_b
-      TYPE(dbcsr_type), INTENT(IN)                       :: matrix_a
-
-      CALL dbcsr_copy_into_existing_prv(matrix_b%prv, matrix_a%prv)
-   END SUBROUTINE dbcsr_copy_into_existing
-
 ! **************************************************************************************************
 !> \brief ...
 ! **************************************************************************************************

diff --git a/src/dm_ls_scf_qs.F b/src/dm_ls_scf_qs.F
@@ -16,11 +16,11 @@ 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
+        dbcsr_complete_redistribute, dbcsr_copy, 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,&
@@ -297,7 +297,7 @@ END SUBROUTINE matrix_cluster
 !> \param matrix_ls ...
 !> \param ls_mstruct ...
 !> \param covariant ...
-!> \param keep_sparsity If set dbcsr_copy_into_existing will be used, by default set to .TRUE.
+!> \param keep_sparsity will be passed on to dbcsr_copy, by default set to .TRUE.
 !> \par History
 !>       2010.10 created [Joost VandeVondele]
 !>       2015.09 add support for PAO [Ole Schuett]
@@ -327,11 +327,7 @@ SUBROUTINE matrix_ls_to_qs(matrix_qs, matrix_ls, ls_mstruct, covariant, keep_spa
       IF (.NOT. ls_mstruct%do_pao) THEN
          CALL dbcsr_create(matrix_declustered, template=matrix_qs)
          CALL matrix_decluster(matrix_declustered, matrix_ls, ls_mstruct)
-         IF (my_keep_sparsity) THEN
-            CALL dbcsr_copy_into_existing(matrix_qs, matrix_declustered) ! preserve sparsity of matrix_qs
-         ELSE
-            CALL dbcsr_copy(matrix_qs, matrix_declustered) ! overwrite sparsity of matrix_qs
-         END IF
+         CALL dbcsr_copy(matrix_qs, matrix_declustered, keep_sparsity=my_keep_sparsity)
          CALL dbcsr_release(matrix_declustered)
 
       ELSE ! using pao
@@ -349,11 +345,7 @@ SUBROUTINE matrix_ls_to_qs(matrix_qs, matrix_ls, ls_mstruct, covariant, keep_spa
          CALL dbcsr_create(matrix_tmp2, template=matrix_qs)
          CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_trafo, matrix_declustered, 0.0_dp, matrix_tmp1)
          CALL dbcsr_multiply("N", "T", 1.0_dp, matrix_tmp1, matrix_trafo, 0.0_dp, matrix_tmp2)
-         IF (my_keep_sparsity) THEN
-            CALL dbcsr_copy_into_existing(matrix_qs, matrix_tmp2) ! preserve sparsity of matrix_qs
-         ELSE
-            CALL dbcsr_copy(matrix_qs, matrix_tmp2) ! overwrite sparsity of matrix_qs
-         END IF
+         CALL dbcsr_copy(matrix_qs, matrix_tmp2, keep_sparsity=my_keep_sparsity)
          CALL dbcsr_release(matrix_declustered)
          CALL dbcsr_release(matrix_tmp1)
          CALL dbcsr_release(matrix_tmp2)

diff --git a/src/emd/rt_propagation_utils.F b/src/emd/rt_propagation_utils.F
@@ -17,9 +17,9 @@ MODULE rt_propagation_utils
    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_add, dbcsr_binary_read, dbcsr_checksum, dbcsr_copy, 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,&
@@ -547,9 +547,9 @@ SUBROUTINE calc_update_rho_sparse(qs_env)
       IF (rtp%track_imag_density) CALL qs_rho_get(rho_struct=rho, rho_ao_im=rho_ao_im)
       DO ispin = 1, SIZE(rho_ao)
          CALL dbcsr_set(rho_ao(ispin)%matrix, zero)
-         CALL dbcsr_copy_into_existing(rho_ao(ispin)%matrix, rho_new(ispin*2 - 1)%matrix)
+         CALL dbcsr_copy(rho_ao(ispin)%matrix, rho_new(ispin*2 - 1)%matrix, keep_sparsity=.TRUE.)
          IF (rtp%track_imag_density) THEN
-            CALL dbcsr_copy_into_existing(rho_ao_im(ispin)%matrix, rho_new(ispin*2)%matrix)
+            CALL dbcsr_copy(rho_ao_im(ispin)%matrix, rho_new(ispin*2)%matrix, keep_sparsity=.TRUE.)
          END IF
       END DO
 

diff --git a/src/mp2_ri_grad.F b/src/mp2_ri_grad.F
@@ -17,9 +17,8 @@ MODULE mp2_ri_grad
    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
+        dbcsr_add, dbcsr_copy, 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
@@ -521,7 +520,7 @@ SUBROUTINE G_P_transform_MO_to_AO(G_P_munu, G_P_munu_nosym, mat_munu, G_P_ia, G_
       CALL dbcsr_add(G_P_munu, G_P_munu_nosym, &
                      alpha_scalar=2.0_dp, beta_scalar=2.0_dp)
       ! this is a trick to avoid that integrate_v_rspace starts to cry
-      CALL dbcsr_copy_into_existing(mat_munu, G_P_munu)
+      CALL dbcsr_copy(mat_munu, G_P_munu, keep_sparsity=.TRUE.)
       CALL dbcsr_copy(G_P_munu, mat_munu)
 
       CALL timestop(handle)

diff --git a/src/pao_methods.F b/src/pao_methods.F
@@ -19,12 +19,12 @@ MODULE pao_methods
                                               cite_reference
    USE cp_control_types,                ONLY: dft_control_type
    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
+        dbcsr_add, dbcsr_binary_read, dbcsr_checksum, dbcsr_complete_redistribute, dbcsr_copy, &
+        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
@@ -584,7 +584,7 @@ SUBROUTINE pao_read_preopt_dm(pao, qs_env)
          cs_pos = dbcsr_checksum(matrix_tmp, pos=.TRUE.)
          IF (pao%iw > 0) WRITE (pao%iw, *) "PAO| Read restart DM "// &
             TRIM(pao%preopt_dm_file)//" with checksum: ", cs_pos
-         CALL dbcsr_copy_into_existing(rho_ao(ispin)%matrix, matrix_tmp)
+         CALL dbcsr_copy(rho_ao(ispin)%matrix, matrix_tmp, keep_sparsity=.TRUE.)
          CALL dbcsr_release(matrix_tmp)
       END DO
 

diff --git a/src/pexsi_methods.F b/src/pexsi_methods.F
@@ -23,12 +23,12 @@ MODULE pexsi_methods
                                               set_arnoldi_initial_vector,&
                                               setup_arnoldi_data
    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
+        dbcsr_convert_csr_to_dbcsr, dbcsr_convert_dbcsr_to_csr, dbcsr_copy, 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,&
@@ -360,12 +360,11 @@ SUBROUTINE density_matrix_pexsi(pexsi_env, matrix_p, matrix_w, kTS, matrix_ks, m
       ! Convert DBCSR matrices to PEXSI CSR format. Intermediate step to template matrix
       ! needed in order to retain the initial sparsity pattern that is required for the
       ! conversion to CSR format.
-      CALL dbcsr_copy_into_existing(pexsi_env%dbcsr_template_matrix_sym, matrix_s)
+      CALL dbcsr_copy(pexsi_env%dbcsr_template_matrix_sym, matrix_s, keep_sparsity=.TRUE.)
       CALL dbcsr_convert_dbcsr_to_csr(pexsi_env%dbcsr_template_matrix_sym, &
                                       pexsi_env%csr_mat_s)
 
-      CALL dbcsr_copy_into_existing(pexsi_env%dbcsr_template_matrix_sym, &
-                                    matrix_ks)
+      CALL dbcsr_copy(pexsi_env%dbcsr_template_matrix_sym, matrix_ks, keep_sparsity=.TRUE.)
       CALL dbcsr_convert_dbcsr_to_csr(pexsi_env%dbcsr_template_matrix_sym, &
                                       pexsi_env%csr_mat_ks)
 

diff --git a/src/qs_energy_window.F b/src/qs_energy_window.F
@@ -15,9 +15,8 @@
 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
+        dbcsr_add, dbcsr_copy, 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
@@ -203,7 +202,7 @@ SUBROUTINE energy_windows(qs_env)
          !ensure the correct sparsity
          CALL copy_fm_to_dbcsr(P_window_fm, tmp)
          CALL dbcsr_copy(window, matrix_ks(1)%matrix)
-         CALL dbcsr_copy_into_existing(window, tmp)
+         CALL dbcsr_copy(window, tmp, keep_sparsity=.TRUE.)
          CALL calculate_rho_elec(matrix_p=window, &
                                  rho=rho_r, &
                                  rho_gspace=rho_g, &
@@ -270,7 +269,7 @@ SUBROUTINE energy_windows(qs_env)
             CALL copy_fm_to_dbcsr(P_window_fm, tmp)
             !ensure the correct sparsity
             CALL dbcsr_copy(window, matrix_ks(1)%matrix)
-            CALL dbcsr_copy_into_existing(window, tmp)
+            CALL dbcsr_copy(window, tmp, keep_sparsity=.TRUE.)
             CALL calculate_rho_elec(matrix_p=window, &
                                     rho=rho_r, &
                                     rho_gspace=rho_g, &

diff --git a/src/transport.F b/src/transport.F
@@ -31,11 +31,10 @@ MODULE transport
                                               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
+        dbcsr_convert_csr_to_dbcsr, dbcsr_convert_dbcsr_to_csr, dbcsr_copy, 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,&
@@ -405,16 +404,16 @@ SUBROUTINE external_scf_method(transport_env, matrix_s, matrix_ks, matrix_p, &
       CALL csr_interop_nullify(p_mat)
       CALL csr_interop_nullify(imagp_mat)
 
-      CALL dbcsr_copy_into_existing(transport_env%template_matrix_sym, matrix_s)
+      CALL dbcsr_copy(transport_env%template_matrix_sym, matrix_s, keep_sparsity=.TRUE.)
       CALL convert_dbcsr_to_csr_interop(transport_env%template_matrix_sym, transport_env%s_matrix, s_mat)
 
-      CALL dbcsr_copy_into_existing(transport_env%template_matrix_sym, matrix_ks)
+      CALL dbcsr_copy(transport_env%template_matrix_sym, matrix_ks, keep_sparsity=.TRUE.)
       CALL convert_dbcsr_to_csr_interop(transport_env%template_matrix_sym, transport_env%ks_matrix, ks_mat)
 
-      CALL dbcsr_copy_into_existing(transport_env%template_matrix_sym, matrix_p)
+      CALL dbcsr_copy(transport_env%template_matrix_sym, matrix_p, keep_sparsity=.TRUE.)
       CALL convert_dbcsr_to_csr_interop(transport_env%template_matrix_sym, transport_env%p_matrix, p_mat)
 
-      CALL dbcsr_copy_into_existing(transport_env%template_matrix_sym, matrix_s)
+      CALL dbcsr_copy(transport_env%template_matrix_sym, matrix_s, keep_sparsity=.TRUE.)
       CALL convert_dbcsr_to_csr_interop(transport_env%template_matrix_sym, transport_env%imagp_matrix, imagp_mat)
 
       CALL c_method(transport_env%params, s_mat, ks_mat, p_mat, imagp_mat)