From 2dcd22f48d6f708cc0875142ca0059305ff3e624 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ole=20Sch=C3=BCtt?= Date: Tue, 7 Jan 2025 23:21:08 +0100 Subject: [PATCH] Rename dbcsrx/dbcsr_vector.F -> arnoldi/arnoldi_vector.F --- src/CMakeLists.txt | 5 ++--- src/PACKAGE | 1 - src/arnoldi/PACKAGE | 2 +- src/arnoldi/arnoldi_api.F | 8 ++++---- src/arnoldi/arnoldi_data_methods.F | 2 +- src/arnoldi/arnoldi_methods.F | 2 +- src/{dbcsrx/dbcsr_vector.F => arnoldi/arnoldi_vector.F} | 6 +++--- src/dbcsrx/PACKAGE | 5 ----- 8 files changed, 12 insertions(+), 19 deletions(-) rename src/{dbcsrx/dbcsr_vector.F => arnoldi/arnoldi_vector.F} (99%) delete mode 100644 src/dbcsrx/PACKAGE diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index d4340f8433..1326d5e026 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -905,7 +905,8 @@ list( arnoldi/arnoldi_data_methods.F arnoldi/arnoldi_geev.F arnoldi/arnoldi_methods.F - arnoldi/arnoldi_types.F) + arnoldi/arnoldi_types.F + arnoldi/arnoldi_vector.F) list(APPEND CP2K_SRCS_F base/base_hooks.F base/kinds.F base/machine.F) @@ -966,8 +967,6 @@ list( common/util.F common/whittaker.F) -list(APPEND CP2K_SRCS_F dbcsrx/dbcsr_vector.F) - list(APPEND CP2K_SRCS_F dbm/dbm_api.F dbm/dbm_tests.F) list( diff --git a/src/PACKAGE b/src/PACKAGE index d028d4446d..d1d374f96d 100644 --- a/src/PACKAGE +++ b/src/PACKAGE @@ -17,7 +17,6 @@ "minimax", "eri_mme", "shg_int", - "dbcsrx", "arnoldi", "grid", "dbm", diff --git a/src/arnoldi/PACKAGE b/src/arnoldi/PACKAGE index fc8c91a3c6..1348d07398 100644 --- a/src/arnoldi/PACKAGE +++ b/src/arnoldi/PACKAGE @@ -1,7 +1,7 @@ { "description": "Arnoldi iteration eigenvalue algorithm", "archive": "libdbcsrarnoldi", - "requires": ["../mpiwrap", "../base", "../dbcsrx", "../dbx", "../common"], + "requires": ["../mpiwrap", "../base", "../dbx", "../common"], "public": [ "arnoldi_api.F", ], diff --git a/src/arnoldi/arnoldi_api.F b/src/arnoldi/arnoldi_api.F index afc7f2a2da..c911135bfb 100644 --- a/src/arnoldi/arnoldi_api.F +++ b/src/arnoldi/arnoldi_api.F @@ -33,14 +33,14 @@ MODULE arnoldi_api arnoldi_env_type,& get_control,& m_x_v_vectors_type + USE arnoldi_vector, ONLY: create_col_vec_from_matrix,& + create_replicated_col_vec_from_matrix,& + create_replicated_row_vec_from_matrix,& + dbcsr_matrix_colvec_multiply 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 - USE dbcsr_vector, ONLY: create_col_vec_from_matrix,& - create_replicated_col_vec_from_matrix,& - create_replicated_row_vec_from_matrix,& - dbcsr_matrix_colvec_multiply USE kinds, ONLY: dp USE message_passing, ONLY: mp_comm_type #include "../base/base_uses.f90" diff --git a/src/arnoldi/arnoldi_data_methods.F b/src/arnoldi/arnoldi_data_methods.F index 7f30bd6658..9be4baaae3 100644 --- a/src/arnoldi/arnoldi_data_methods.F +++ b/src/arnoldi/arnoldi_data_methods.F @@ -18,11 +18,11 @@ MODULE arnoldi_data_methods USE arnoldi_types, ONLY: & arnoldi_control_type, arnoldi_data_type, arnoldi_env_type, get_control, get_data, & get_evals, get_sel_ind, set_control, set_data + USE arnoldi_vector, ONLY: create_col_vec_from_matrix USE cp_dbcsr_api, ONLY: & dbcsr_distribution_get, dbcsr_distribution_type, dbcsr_get_data_p, dbcsr_get_info, & dbcsr_get_matrix_type, dbcsr_mp_grid_setup, dbcsr_p_type, dbcsr_release, dbcsr_type, & dbcsr_type_real_8, dbcsr_type_symmetric - USE dbcsr_vector, ONLY: create_col_vec_from_matrix USE kinds, ONLY: dp USE util, ONLY: sort #include "../base/base_uses.f90" diff --git a/src/arnoldi/arnoldi_methods.F b/src/arnoldi/arnoldi_methods.F index ca09202c14..01aba8afe6 100644 --- a/src/arnoldi/arnoldi_methods.F +++ b/src/arnoldi/arnoldi_methods.F @@ -23,11 +23,11 @@ MODULE arnoldi_methods get_control,& get_data,& m_x_v_vectors_type + USE arnoldi_vector, ONLY: dbcsr_matrix_colvec_multiply 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 - USE dbcsr_vector, ONLY: dbcsr_matrix_colvec_multiply USE kinds, ONLY: dp USE message_passing, ONLY: mp_comm_type #include "../base/base_uses.f90" diff --git a/src/dbcsrx/dbcsr_vector.F b/src/arnoldi/arnoldi_vector.F similarity index 99% rename from src/dbcsrx/dbcsr_vector.F rename to src/arnoldi/arnoldi_vector.F index 406faf4514..1d5e028ef4 100644 --- a/src/dbcsrx/dbcsr_vector.F +++ b/src/arnoldi/arnoldi_vector.F @@ -13,7 +13,7 @@ !> 2024.12 Removed support for complex input matrices [Ole Schuett] !> \author Florian Schiffmann ! ************************************************************************************************** -MODULE dbcsr_vector +MODULE arnoldi_vector USE cp_dbcsr_api, ONLY: & dbcsr_copy, dbcsr_create, dbcsr_distribution_get, dbcsr_distribution_new, & dbcsr_distribution_release, dbcsr_distribution_type, dbcsr_get_data_p, dbcsr_get_info, & @@ -32,7 +32,7 @@ MODULE dbcsr_vector PRIVATE - CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_vector' + CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'arnoldi_vector' ! ************************************************************************************************** !> \brief Types needed for the hashtable. @@ -1055,4 +1055,4 @@ CONTAINS END SUBROUTINE dbcsr_sym_matrix_vector_mult -END MODULE dbcsr_vector +END MODULE arnoldi_vector diff --git a/src/dbcsrx/PACKAGE b/src/dbcsrx/PACKAGE deleted file mode 100644 index 551eea95e5..0000000000 --- a/src/dbcsrx/PACKAGE +++ /dev/null @@ -1,5 +0,0 @@ -{ - "description": "DBCSR eXtra functionalities", - "archive": "libdbcsrx", - "requires": ["../mpiwrap", "../base", "../dbx"], -}