From 31b1ad47bd8b6fa71d1a9368207503114c33e1ad Mon Sep 17 00:00:00 2001 From: Critsium-xy Date: Tue, 15 Jul 2025 11:40:05 +0800 Subject: [PATCH 01/10] Move module_lr to source_lcao --- source/CMakeLists.txt | 2 +- source/Makefile.Objects | 12 ++++++------ source/source_esolver/esolver.cpp | 2 +- .../module_gint/temp_gint/gint_common.cpp | 2 +- source/{ => source_lcao}/module_lr/CMakeLists.txt | 0 .../module_lr/ao_to_mo_transformer/CMakeLists.txt | 0 .../module_lr/ao_to_mo_transformer/ao_to_mo.h | 0 .../ao_to_mo_transformer/ao_to_mo_parallel.cpp | 4 ++-- .../ao_to_mo_transformer/ao_to_mo_serial.cpp | 2 +- .../ao_to_mo_transformer/test/CMakeLists.txt | 0 .../ao_to_mo_transformer/test/ao_to_mo_test.cpp | 2 +- .../module_lr/dm_trans/CMakeLists.txt | 0 .../{ => source_lcao}/module_lr/dm_trans/dm_trans.h | 0 .../module_lr/dm_trans/dm_trans_parallel.cpp | 2 +- .../module_lr/dm_trans/dm_trans_serial.cpp | 2 +- .../module_lr/dm_trans/dmr_complex.cpp | 0 .../module_lr/dm_trans/test/CMakeLists.txt | 0 .../module_lr/dm_trans/test/dm_trans_test.cpp | 2 +- .../module_lr/esolver_lrtd_lcao.cpp | 12 ++++++------ .../{ => source_lcao}/module_lr/esolver_lrtd_lcao.h | 4 ++-- source/{ => source_lcao}/module_lr/hamilt_casida.cpp | 2 +- source/{ => source_lcao}/module_lr/hamilt_casida.h | 10 +++++----- source/{ => source_lcao}/module_lr/hamilt_ulr.hpp | 8 ++++---- source/{ => source_lcao}/module_lr/hsolver_lrtd.hpp | 4 ++-- source/{ => source_lcao}/module_lr/lr_spectrum.cpp | 10 +++++----- source/{ => source_lcao}/module_lr/lr_spectrum.h | 4 ++-- .../module_lr/lr_spectrum_velocity.cpp | 4 ++-- .../module_lr/operator_casida/operator_lr_diag.h | 2 +- .../module_lr/operator_casida/operator_lr_exx.cpp | 8 ++++---- .../module_lr/operator_casida/operator_lr_exx.h | 2 +- .../module_lr/operator_casida/operator_lr_hxc.cpp | 8 ++++---- .../module_lr/operator_casida/operator_lr_hxc.h | 8 ++++---- .../module_lr/potentials/pot_hxc_lrtd.cpp | 4 ++-- .../module_lr/potentials/pot_hxc_lrtd.h | 0 .../module_lr/potentials/xc_kernel.cpp | 4 ++-- .../module_lr/potentials/xc_kernel.h | 0 .../module_lr/ri_benchmark/CMakeLists.txt | 0 .../module_lr/ri_benchmark/operator_ri_hartree.h | 4 ++-- .../module_lr/ri_benchmark/ri_benchmark.h | 0 .../module_lr/ri_benchmark/ri_benchmark.hpp | 0 .../module_lr/ri_benchmark/test/CMakeLists.txt | 0 .../ri_benchmark/test/ri_benchmark_test.cpp | 0 .../{ => source_lcao}/module_lr/utils/CMakeLists.txt | 0 .../{ => source_lcao}/module_lr/utils/gint_move.hpp | 2 +- .../module_lr/utils/gint_template.h | 0 source/{ => source_lcao}/module_lr/utils/lr_util.cpp | 0 source/{ => source_lcao}/module_lr/utils/lr_util.h | 0 source/{ => source_lcao}/module_lr/utils/lr_util.hpp | 0 .../module_lr/utils/lr_util_hcontainer.cpp | 0 .../module_lr/utils/lr_util_hcontainer.h | 0 .../module_lr/utils/lr_util_print.h | 0 .../{ => source_lcao}/module_lr/utils/lr_util_xc.hpp | 0 .../module_lr/utils/test/CMakeLists.txt | 0 .../module_lr/utils/test/lr_util_algorithms_test.cpp | 0 .../module_lr/utils/test/lr_util_physics_test.cpp | 0 55 files changed, 66 insertions(+), 66 deletions(-) rename source/{ => source_lcao}/module_lr/CMakeLists.txt (100%) rename source/{ => source_lcao}/module_lr/ao_to_mo_transformer/CMakeLists.txt (100%) rename source/{ => source_lcao}/module_lr/ao_to_mo_transformer/ao_to_mo.h (100%) rename source/{ => source_lcao}/module_lr/ao_to_mo_transformer/ao_to_mo_parallel.cpp (98%) rename source/{ => source_lcao}/module_lr/ao_to_mo_transformer/ao_to_mo_serial.cpp (99%) rename source/{ => source_lcao}/module_lr/ao_to_mo_transformer/test/CMakeLists.txt (100%) rename source/{ => source_lcao}/module_lr/ao_to_mo_transformer/test/ao_to_mo_test.cpp (99%) rename source/{ => source_lcao}/module_lr/dm_trans/CMakeLists.txt (100%) rename source/{ => source_lcao}/module_lr/dm_trans/dm_trans.h (100%) rename source/{ => source_lcao}/module_lr/dm_trans/dm_trans_parallel.cpp (99%) rename source/{ => source_lcao}/module_lr/dm_trans/dm_trans_serial.cpp (99%) rename source/{ => source_lcao}/module_lr/dm_trans/dmr_complex.cpp (100%) rename source/{ => source_lcao}/module_lr/dm_trans/test/CMakeLists.txt (100%) rename source/{ => source_lcao}/module_lr/dm_trans/test/dm_trans_test.cpp (99%) rename source/{ => source_lcao}/module_lr/esolver_lrtd_lcao.cpp (98%) rename source/{ => source_lcao}/module_lr/esolver_lrtd_lcao.h (98%) rename source/{ => source_lcao}/module_lr/hamilt_casida.cpp (98%) rename source/{ => source_lcao}/module_lr/hamilt_casida.h (96%) rename source/{ => source_lcao}/module_lr/hamilt_ulr.hpp (97%) rename source/{ => source_lcao}/module_lr/hsolver_lrtd.hpp (98%) rename source/{ => source_lcao}/module_lr/lr_spectrum.cpp (98%) rename source/{ => source_lcao}/module_lr/lr_spectrum.h (98%) rename source/{ => source_lcao}/module_lr/lr_spectrum_velocity.cpp (98%) rename source/{ => source_lcao}/module_lr/operator_casida/operator_lr_diag.h (98%) rename source/{ => source_lcao}/module_lr/operator_casida/operator_lr_exx.cpp (97%) rename source/{ => source_lcao}/module_lr/operator_casida/operator_lr_exx.h (98%) rename source/{ => source_lcao}/module_lr/operator_casida/operator_lr_hxc.cpp (96%) rename source/{ => source_lcao}/module_lr/operator_casida/operator_lr_hxc.h (94%) rename source/{ => source_lcao}/module_lr/potentials/pot_hxc_lrtd.cpp (99%) rename source/{ => source_lcao}/module_lr/potentials/pot_hxc_lrtd.h (100%) rename source/{ => source_lcao}/module_lr/potentials/xc_kernel.cpp (99%) rename source/{ => source_lcao}/module_lr/potentials/xc_kernel.h (100%) rename source/{ => source_lcao}/module_lr/ri_benchmark/CMakeLists.txt (100%) rename source/{ => source_lcao}/module_lr/ri_benchmark/operator_ri_hartree.h (96%) rename source/{ => source_lcao}/module_lr/ri_benchmark/ri_benchmark.h (100%) rename source/{ => source_lcao}/module_lr/ri_benchmark/ri_benchmark.hpp (100%) rename source/{ => source_lcao}/module_lr/ri_benchmark/test/CMakeLists.txt (100%) rename source/{ => source_lcao}/module_lr/ri_benchmark/test/ri_benchmark_test.cpp (100%) rename source/{ => source_lcao}/module_lr/utils/CMakeLists.txt (100%) rename source/{ => source_lcao}/module_lr/utils/gint_move.hpp (98%) rename source/{ => source_lcao}/module_lr/utils/gint_template.h (100%) rename source/{ => source_lcao}/module_lr/utils/lr_util.cpp (100%) rename source/{ => source_lcao}/module_lr/utils/lr_util.h (100%) rename source/{ => source_lcao}/module_lr/utils/lr_util.hpp (100%) rename source/{ => source_lcao}/module_lr/utils/lr_util_hcontainer.cpp (100%) rename source/{ => source_lcao}/module_lr/utils/lr_util_hcontainer.h (100%) rename source/{ => source_lcao}/module_lr/utils/lr_util_print.h (100%) rename source/{ => source_lcao}/module_lr/utils/lr_util_xc.hpp (100%) rename source/{ => source_lcao}/module_lr/utils/test/CMakeLists.txt (100%) rename source/{ => source_lcao}/module_lr/utils/test/lr_util_algorithms_test.cpp (100%) rename source/{ => source_lcao}/module_lr/utils/test/lr_util_physics_test.cpp (100%) diff --git a/source/CMakeLists.txt b/source/CMakeLists.txt index 6ed21242e7..149f70f74f 100644 --- a/source/CMakeLists.txt +++ b/source/CMakeLists.txt @@ -16,7 +16,7 @@ add_subdirectory(source_io) add_subdirectory(source_relax) add_subdirectory(source_lcao/module_ri) add_subdirectory(source_io/module_parameter) -add_subdirectory(module_lr) +add_subdirectory(source_lcao/module_lr) # add by jghan add_subdirectory(source_lcao/module_rdmft) diff --git a/source/Makefile.Objects b/source/Makefile.Objects index 915ad8909f..1de0b940ba 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -69,12 +69,12 @@ VPATH=./src_global:\ ./src_ri:\ ./source_lcao/module_ri:\ ./source_io/module_parameter:\ -./module_lr:\ -./module_lr/ao_to_mo_transformer:\ -./module_lr/dm_trans:\ -./module_lr/operator_casida:\ -./module_lr/potentials:\ -./module_lr/utils:\ +./source_lcao/module_lr:\ +./source_lcao/module_lr/ao_to_mo_transformer:\ +./source_lcao/module_lr/dm_trans:\ +./source_lcao/module_lr/operator_casida:\ +./source_lcao/module_lr/potentials:\ +./source_lcao/module_lr/utils:\ ./source_lcao/module_rdmft:\ ./\ diff --git a/source/source_esolver/esolver.cpp b/source/source_esolver/esolver.cpp index 95ec4dbee1..754919779c 100644 --- a/source/source_esolver/esolver.cpp +++ b/source/source_esolver/esolver.cpp @@ -10,7 +10,7 @@ #include "esolver_ks_lcao.h" #include "esolver_ks_lcao_tddft.h" #include "esolver_ks_lcaopw.h" -#include "module_lr/esolver_lrtd_lcao.h" +#include "source_lcao/module_lr/esolver_lrtd_lcao.h" extern "C" { #include "source_base/blacs_connector.h" diff --git a/source/source_lcao/module_gint/temp_gint/gint_common.cpp b/source/source_lcao/module_gint/temp_gint/gint_common.cpp index 86e3e72293..19da8e3089 100644 --- a/source/source_lcao/module_gint/temp_gint/gint_common.cpp +++ b/source/source_lcao/module_gint/temp_gint/gint_common.cpp @@ -150,7 +150,7 @@ void transfer_dm_2d_to_gint( if (PARAM.inp.nspin != 4) { // dm_gint.size() usually equals to PARAM.inp.nspin, - // but there is exception within module_lr + // but there is exception within source_lcao/module_lr for (int is = 0; is < dm_gint.size(); is++) { #ifdef __MPI diff --git a/source/module_lr/CMakeLists.txt b/source/source_lcao/module_lr/CMakeLists.txt similarity index 100% rename from source/module_lr/CMakeLists.txt rename to source/source_lcao/module_lr/CMakeLists.txt diff --git a/source/module_lr/ao_to_mo_transformer/CMakeLists.txt b/source/source_lcao/module_lr/ao_to_mo_transformer/CMakeLists.txt similarity index 100% rename from source/module_lr/ao_to_mo_transformer/CMakeLists.txt rename to source/source_lcao/module_lr/ao_to_mo_transformer/CMakeLists.txt diff --git a/source/module_lr/ao_to_mo_transformer/ao_to_mo.h b/source/source_lcao/module_lr/ao_to_mo_transformer/ao_to_mo.h similarity index 100% rename from source/module_lr/ao_to_mo_transformer/ao_to_mo.h rename to source/source_lcao/module_lr/ao_to_mo_transformer/ao_to_mo.h diff --git a/source/module_lr/ao_to_mo_transformer/ao_to_mo_parallel.cpp b/source/source_lcao/module_lr/ao_to_mo_transformer/ao_to_mo_parallel.cpp similarity index 98% rename from source/module_lr/ao_to_mo_transformer/ao_to_mo_parallel.cpp rename to source/source_lcao/module_lr/ao_to_mo_transformer/ao_to_mo_parallel.cpp index 2740664858..b326489387 100644 --- a/source/module_lr/ao_to_mo_transformer/ao_to_mo_parallel.cpp +++ b/source/source_lcao/module_lr/ao_to_mo_transformer/ao_to_mo_parallel.cpp @@ -2,8 +2,8 @@ #include "ao_to_mo.h" #include "source_base/scalapack_connector.h" #include "source_base/tool_title.h" -#include "module_lr/utils/lr_util.h" -#include "module_lr/utils/lr_util_print.h" +#include "source_lcao/module_lr/utils/lr_util.h" +#include "source_lcao/module_lr/utils/lr_util_print.h" namespace LR { //output: col first, consistent with blas diff --git a/source/module_lr/ao_to_mo_transformer/ao_to_mo_serial.cpp b/source/source_lcao/module_lr/ao_to_mo_transformer/ao_to_mo_serial.cpp similarity index 99% rename from source/module_lr/ao_to_mo_transformer/ao_to_mo_serial.cpp rename to source/source_lcao/module_lr/ao_to_mo_transformer/ao_to_mo_serial.cpp index 7d9185733a..f946e08a21 100644 --- a/source/module_lr/ao_to_mo_transformer/ao_to_mo_serial.cpp +++ b/source/source_lcao/module_lr/ao_to_mo_transformer/ao_to_mo_serial.cpp @@ -1,7 +1,7 @@ #include "ao_to_mo.h" #include "source_base/blas_connector.h" #include "source_base/tool_title.h" -#include "module_lr/utils/lr_util.h" +#include "source_lcao/module_lr/utils/lr_util.h" namespace LR { template<> diff --git a/source/module_lr/ao_to_mo_transformer/test/CMakeLists.txt b/source/source_lcao/module_lr/ao_to_mo_transformer/test/CMakeLists.txt similarity index 100% rename from source/module_lr/ao_to_mo_transformer/test/CMakeLists.txt rename to source/source_lcao/module_lr/ao_to_mo_transformer/test/CMakeLists.txt diff --git a/source/module_lr/ao_to_mo_transformer/test/ao_to_mo_test.cpp b/source/source_lcao/module_lr/ao_to_mo_transformer/test/ao_to_mo_test.cpp similarity index 99% rename from source/module_lr/ao_to_mo_transformer/test/ao_to_mo_test.cpp rename to source/source_lcao/module_lr/ao_to_mo_transformer/test/ao_to_mo_test.cpp index 8bcb88b525..b8f5bbefc7 100644 --- a/source/module_lr/ao_to_mo_transformer/test/ao_to_mo_test.cpp +++ b/source/source_lcao/module_lr/ao_to_mo_transformer/test/ao_to_mo_test.cpp @@ -4,7 +4,7 @@ #endif #include "../ao_to_mo.h" -#include "module_lr/utils/lr_util.h" +#include "source_lcao/module_lr/utils/lr_util.h" #define rand01 (static_cast(rand()) / static_cast(RAND_MAX) - 0.5 ) struct matsize diff --git a/source/module_lr/dm_trans/CMakeLists.txt b/source/source_lcao/module_lr/dm_trans/CMakeLists.txt similarity index 100% rename from source/module_lr/dm_trans/CMakeLists.txt rename to source/source_lcao/module_lr/dm_trans/CMakeLists.txt diff --git a/source/module_lr/dm_trans/dm_trans.h b/source/source_lcao/module_lr/dm_trans/dm_trans.h similarity index 100% rename from source/module_lr/dm_trans/dm_trans.h rename to source/source_lcao/module_lr/dm_trans/dm_trans.h diff --git a/source/module_lr/dm_trans/dm_trans_parallel.cpp b/source/source_lcao/module_lr/dm_trans/dm_trans_parallel.cpp similarity index 99% rename from source/module_lr/dm_trans/dm_trans_parallel.cpp rename to source/source_lcao/module_lr/dm_trans/dm_trans_parallel.cpp index a6b3ec70fe..f58ae98092 100644 --- a/source/module_lr/dm_trans/dm_trans_parallel.cpp +++ b/source/source_lcao/module_lr/dm_trans/dm_trans_parallel.cpp @@ -2,7 +2,7 @@ #include "dm_trans.h" #include "source_base/scalapack_connector.h" #include "source_base/tool_title.h" -#include "module_lr/utils/lr_util.h" +#include "source_lcao/module_lr/utils/lr_util.h" namespace LR { diff --git a/source/module_lr/dm_trans/dm_trans_serial.cpp b/source/source_lcao/module_lr/dm_trans/dm_trans_serial.cpp similarity index 99% rename from source/module_lr/dm_trans/dm_trans_serial.cpp rename to source/source_lcao/module_lr/dm_trans/dm_trans_serial.cpp index 398fa234fb..928bce3acb 100644 --- a/source/module_lr/dm_trans/dm_trans_serial.cpp +++ b/source/source_lcao/module_lr/dm_trans/dm_trans_serial.cpp @@ -2,7 +2,7 @@ #include "source_base/blas_connector.h" #include "source_base/tool_title.h" #include "source_base/global_function.h" -#include "module_lr/utils/lr_util.h" +#include "source_lcao/module_lr/utils/lr_util.h" namespace LR { template<> std::vector cal_dm_trans_forloop_serial( diff --git a/source/module_lr/dm_trans/dmr_complex.cpp b/source/source_lcao/module_lr/dm_trans/dmr_complex.cpp similarity index 100% rename from source/module_lr/dm_trans/dmr_complex.cpp rename to source/source_lcao/module_lr/dm_trans/dmr_complex.cpp diff --git a/source/module_lr/dm_trans/test/CMakeLists.txt b/source/source_lcao/module_lr/dm_trans/test/CMakeLists.txt similarity index 100% rename from source/module_lr/dm_trans/test/CMakeLists.txt rename to source/source_lcao/module_lr/dm_trans/test/CMakeLists.txt diff --git a/source/module_lr/dm_trans/test/dm_trans_test.cpp b/source/source_lcao/module_lr/dm_trans/test/dm_trans_test.cpp similarity index 99% rename from source/module_lr/dm_trans/test/dm_trans_test.cpp rename to source/source_lcao/module_lr/dm_trans/test/dm_trans_test.cpp index acef1e8a40..ce4bde3c6b 100644 --- a/source/module_lr/dm_trans/test/dm_trans_test.cpp +++ b/source/source_lcao/module_lr/dm_trans/test/dm_trans_test.cpp @@ -3,7 +3,7 @@ #include "../dm_trans.h" #ifdef __MPI #include "mpi.h" -#include "module_lr/utils/lr_util.h" +#include "source_lcao/module_lr/utils/lr_util.h" #endif struct matsize { diff --git a/source/module_lr/esolver_lrtd_lcao.cpp b/source/source_lcao/module_lr/esolver_lrtd_lcao.cpp similarity index 98% rename from source/module_lr/esolver_lrtd_lcao.cpp rename to source/source_lcao/module_lr/esolver_lrtd_lcao.cpp index e3a0ec0c78..e1a5382071 100644 --- a/source/module_lr/esolver_lrtd_lcao.cpp +++ b/source/source_lcao/module_lr/esolver_lrtd_lcao.cpp @@ -3,20 +3,20 @@ #include "utils/lr_util.h" #include "hamilt_casida.h" #include "hamilt_ulr.hpp" -#include "module_lr/potentials/pot_hxc_lrtd.h" -#include "module_lr/hsolver_lrtd.hpp" -#include "module_lr/lr_spectrum.h" +#include "source_lcao/module_lr/potentials/pot_hxc_lrtd.h" +#include "source_lcao/module_lr/hsolver_lrtd.hpp" +#include "source_lcao/module_lr/lr_spectrum.h" #include #include "source_lcao/hamilt_lcao.h" #include "source_io/read_wfc_nao.h" #include "source_io/cube_io.h" #include "source_io/print_info.h" #include "source_cell/module_neighbor/sltk_atom_arrange.h" -#include "module_lr/utils/lr_util_print.h" +#include "source_lcao/module_lr/utils/lr_util_print.h" #include "source_base/scalapack_connector.h" #include "source_io/module_parameter/parameter.h" -#include "module_lr/ri_benchmark/ri_benchmark.h" -#include "module_lr/operator_casida/operator_lr_diag.h" // for precondition +#include "source_lcao/module_lr/ri_benchmark/ri_benchmark.h" +#include "source_lcao/module_lr/operator_casida/operator_lr_diag.h" // for precondition #ifdef __EXX template<> diff --git a/source/module_lr/esolver_lrtd_lcao.h b/source/source_lcao/module_lr/esolver_lrtd_lcao.h similarity index 98% rename from source/module_lr/esolver_lrtd_lcao.h rename to source/source_lcao/module_lr/esolver_lrtd_lcao.h index 0539b85c34..f08ddec52b 100644 --- a/source/module_lr/esolver_lrtd_lcao.h +++ b/source/source_lcao/module_lr/esolver_lrtd_lcao.h @@ -15,8 +15,8 @@ #include "source_lcao/module_gint/gint_k.h" #include "source_lcao/module_gint/grid_technique.h" #include "source_estate/module_dm/density_matrix.h" -#include "module_lr/potentials/pot_hxc_lrtd.h" -#include "module_lr/hamilt_casida.h" +#include "source_lcao/module_lr/potentials/pot_hxc_lrtd.h" +#include "source_lcao/module_lr/hamilt_casida.h" #include "source_lcao/module_gint/temp_gint/gint_info.h" #ifdef __EXX // #include diff --git a/source/module_lr/hamilt_casida.cpp b/source/source_lcao/module_lr/hamilt_casida.cpp similarity index 98% rename from source/module_lr/hamilt_casida.cpp rename to source/source_lcao/module_lr/hamilt_casida.cpp index 5d7958295b..35238e178f 100644 --- a/source/module_lr/hamilt_casida.cpp +++ b/source/source_lcao/module_lr/hamilt_casida.cpp @@ -1,5 +1,5 @@ #include "hamilt_casida.h" -#include "module_lr/utils/lr_util_print.h" +#include "source_lcao/module_lr/utils/lr_util_print.h" namespace LR { template diff --git a/source/module_lr/hamilt_casida.h b/source/source_lcao/module_lr/hamilt_casida.h similarity index 96% rename from source/module_lr/hamilt_casida.h rename to source/source_lcao/module_lr/hamilt_casida.h index 7b5b21fedc..e692dc051a 100644 --- a/source/module_lr/hamilt_casida.h +++ b/source/source_lcao/module_lr/hamilt_casida.h @@ -2,13 +2,13 @@ #include #include "source_hamilt/hamilt.h" #include "source_estate/module_dm/density_matrix.h" -#include "module_lr/operator_casida/operator_lr_diag.h" -#include "module_lr/operator_casida/operator_lr_hxc.h" +#include "source_lcao/module_lr/operator_casida/operator_lr_diag.h" +#include "source_lcao/module_lr/operator_casida/operator_lr_hxc.h" #include "source_basis/module_ao/parallel_orbitals.h" -#include "module_lr/dm_trans/dm_trans.h" +#include "source_lcao/module_lr/dm_trans/dm_trans.h" #ifdef __EXX -#include "module_lr/operator_casida/operator_lr_exx.h" -#include "module_lr/ri_benchmark/operator_ri_hartree.h" +#include "source_lcao/module_lr/operator_casida/operator_lr_exx.h" +#include "source_lcao/module_lr/ri_benchmark/operator_ri_hartree.h" #include "source_lcao/module_ri/LRI_CV_Tools.h" #endif namespace LR diff --git a/source/module_lr/hamilt_ulr.hpp b/source/source_lcao/module_lr/hamilt_ulr.hpp similarity index 97% rename from source/module_lr/hamilt_ulr.hpp rename to source/source_lcao/module_lr/hamilt_ulr.hpp index e44fefe1b6..838a3d4999 100644 --- a/source/module_lr/hamilt_ulr.hpp +++ b/source/source_lcao/module_lr/hamilt_ulr.hpp @@ -1,11 +1,11 @@ #pragma once #include "source_hamilt/hamilt.h" #include "source_estate/module_dm/density_matrix.h" -#include "module_lr/operator_casida/operator_lr_diag.h" -#include "module_lr/operator_casida/operator_lr_hxc.h" -#include "module_lr/utils/lr_util_print.h" +#include "source_lcao/module_lr/operator_casida/operator_lr_diag.h" +#include "source_lcao/module_lr/operator_casida/operator_lr_hxc.h" +#include "source_lcao/module_lr/utils/lr_util_print.h" #ifdef __EXX -#include "module_lr/operator_casida/operator_lr_exx.h" +#include "source_lcao/module_lr/operator_casida/operator_lr_exx.h" #endif namespace LR { diff --git a/source/module_lr/hsolver_lrtd.hpp b/source/source_lcao/module_lr/hsolver_lrtd.hpp similarity index 98% rename from source/module_lr/hsolver_lrtd.hpp rename to source/source_lcao/module_lr/hsolver_lrtd.hpp index 0decded422..df49a9daa0 100644 --- a/source/module_lr/hsolver_lrtd.hpp +++ b/source/source_lcao/module_lr/hsolver_lrtd.hpp @@ -5,8 +5,8 @@ #include "source_hsolver/diago_cg.h" #include "source_hsolver/diago_iter_assist.h" #include "source_hsolver/diago_cg.h" -#include "module_lr/utils/lr_util.h" -#include "module_lr/utils/lr_util_print.h" +#include "source_lcao/module_lr/utils/lr_util.h" +#include "source_lcao/module_lr/utils/lr_util_print.h" #include "source_base/module_container/ATen/core/tensor_map.h" namespace LR diff --git a/source/module_lr/lr_spectrum.cpp b/source/source_lcao/module_lr/lr_spectrum.cpp similarity index 98% rename from source/module_lr/lr_spectrum.cpp rename to source/source_lcao/module_lr/lr_spectrum.cpp index 54cfcea915..235a9829e2 100644 --- a/source/module_lr/lr_spectrum.cpp +++ b/source/source_lcao/module_lr/lr_spectrum.cpp @@ -1,11 +1,11 @@ #include "lr_spectrum.h" -#include "module_lr/utils/lr_util.h" +#include "source_lcao/module_lr/utils/lr_util.h" #include "source_io/module_parameter/parameter.h" -#include "module_lr/dm_trans/dm_trans.h" +#include "source_lcao/module_lr/dm_trans/dm_trans.h" #include "source_base/parallel_reduce.h" -#include "module_lr/utils/lr_util.h" -#include "module_lr/utils/lr_util_hcontainer.h" -#include "module_lr/utils/lr_util_print.h" +#include "source_lcao/module_lr/utils/lr_util.h" +#include "source_lcao/module_lr/utils/lr_util_hcontainer.h" +#include "source_lcao/module_lr/utils/lr_util_print.h" #include "source_lcao/module_gint/temp_gint/gint_interface.h" template diff --git a/source/module_lr/lr_spectrum.h b/source/source_lcao/module_lr/lr_spectrum.h similarity index 98% rename from source/module_lr/lr_spectrum.h rename to source/source_lcao/module_lr/lr_spectrum.h index 54e158d46d..bd2d1f489d 100644 --- a/source/module_lr/lr_spectrum.h +++ b/source/source_lcao/module_lr/lr_spectrum.h @@ -1,9 +1,9 @@ #pragma once #include "source_cell/klist.h" -#include "module_lr/utils/gint_template.h" +#include "source_lcao/module_lr/utils/gint_template.h" #include "source_psi/psi.h" #include "source_estate/module_dm/density_matrix.h" -#include "module_lr/utils/lr_util.h" +#include "source_lcao/module_lr/utils/lr_util.h" #include "source_basis/module_nao/two_center_bundle.h" #include "source_lcao/module_rt/velocity_op.h" namespace LR diff --git a/source/module_lr/lr_spectrum_velocity.cpp b/source/source_lcao/module_lr/lr_spectrum_velocity.cpp similarity index 98% rename from source/module_lr/lr_spectrum_velocity.cpp rename to source/source_lcao/module_lr/lr_spectrum_velocity.cpp index fb63a79836..5691b5df83 100644 --- a/source/module_lr/lr_spectrum_velocity.cpp +++ b/source/source_lcao/module_lr/lr_spectrum_velocity.cpp @@ -1,6 +1,6 @@ #include "lr_spectrum.h" -#include "module_lr/dm_trans/dm_trans.h" -#include "module_lr/utils/lr_util_hcontainer.h" +#include "source_lcao/module_lr/dm_trans/dm_trans.h" +#include "source_lcao/module_lr/utils/lr_util_hcontainer.h" #include "math.h" #include "source_io/module_parameter/parameter.h" #include "source_lcao/module_hcontainer/hcontainer_funcs.h" diff --git a/source/module_lr/operator_casida/operator_lr_diag.h b/source/source_lcao/module_lr/operator_casida/operator_lr_diag.h similarity index 98% rename from source/module_lr/operator_casida/operator_lr_diag.h rename to source/source_lcao/module_lr/operator_casida/operator_lr_diag.h index 7b94446b3e..7f0f656df7 100644 --- a/source/module_lr/operator_casida/operator_lr_diag.h +++ b/source/source_lcao/module_lr/operator_casida/operator_lr_diag.h @@ -1,5 +1,5 @@ #pragma once -#include "module_lr/utils/lr_util.h" +#include "source_lcao/module_lr/utils/lr_util.h" #include "source_base/kernels/math_kernel_op.h" #include "source_hamilt/operator.h" #ifdef __MPI diff --git a/source/module_lr/operator_casida/operator_lr_exx.cpp b/source/source_lcao/module_lr/operator_casida/operator_lr_exx.cpp similarity index 97% rename from source/module_lr/operator_casida/operator_lr_exx.cpp rename to source/source_lcao/module_lr/operator_casida/operator_lr_exx.cpp index a701e319c9..8ba3a946e2 100644 --- a/source/module_lr/operator_casida/operator_lr_exx.cpp +++ b/source/source_lcao/module_lr/operator_casida/operator_lr_exx.cpp @@ -1,9 +1,9 @@ #ifdef __EXX #include "operator_lr_exx.h" -#include "module_lr/dm_trans/dm_trans.h" -#include "module_lr/utils/lr_util.h" -#include "module_lr/utils/lr_util_print.h" -#include "module_lr/ri_benchmark/ri_benchmark.h" +#include "source_lcao/module_lr/dm_trans/dm_trans.h" +#include "source_lcao/module_lr/utils/lr_util.h" +#include "source_lcao/module_lr/utils/lr_util_print.h" +#include "source_lcao/module_lr/ri_benchmark/ri_benchmark.h" namespace LR { template diff --git a/source/module_lr/operator_casida/operator_lr_exx.h b/source/source_lcao/module_lr/operator_casida/operator_lr_exx.h similarity index 98% rename from source/module_lr/operator_casida/operator_lr_exx.h rename to source/source_lcao/module_lr/operator_casida/operator_lr_exx.h index 3e6f313ef7..2c1136201a 100644 --- a/source/module_lr/operator_casida/operator_lr_exx.h +++ b/source/source_lcao/module_lr/operator_casida/operator_lr_exx.h @@ -3,7 +3,7 @@ #include "source_hamilt/operator.h" #include "source_estate/module_dm/density_matrix.h" #include "source_lcao/module_ri/Exx_LRI.h" -#include "module_lr/utils/lr_util.h" +#include "source_lcao/module_lr/utils/lr_util.h" namespace LR { diff --git a/source/module_lr/operator_casida/operator_lr_hxc.cpp b/source/source_lcao/module_lr/operator_casida/operator_lr_hxc.cpp similarity index 96% rename from source/module_lr/operator_casida/operator_lr_hxc.cpp rename to source/source_lcao/module_lr/operator_casida/operator_lr_hxc.cpp index 606cf707c4..9110d430cc 100644 --- a/source/module_lr/operator_casida/operator_lr_hxc.cpp +++ b/source/source_lcao/module_lr/operator_casida/operator_lr_hxc.cpp @@ -3,12 +3,12 @@ #include "source_io/module_parameter/parameter.h" #include "source_base/blas_connector.h" #include "source_base/timer.h" -#include "module_lr/utils/lr_util.h" -#include "module_lr/utils/lr_util_hcontainer.h" -#include "module_lr/utils/lr_util_print.h" +#include "source_lcao/module_lr/utils/lr_util.h" +#include "source_lcao/module_lr/utils/lr_util_hcontainer.h" +#include "source_lcao/module_lr/utils/lr_util_print.h" // #include "source_lcao/DM_gamma_2d_to_grid.h" #include "source_lcao/module_hcontainer/hcontainer_funcs.h" -#include "module_lr/ao_to_mo_transformer/ao_to_mo.h" +#include "source_lcao/module_lr/ao_to_mo_transformer/ao_to_mo.h" #include "source_pw/module_pwdft/global.h" #include "source_lcao/module_gint/temp_gint/gint_interface.h" diff --git a/source/module_lr/operator_casida/operator_lr_hxc.h b/source/source_lcao/module_lr/operator_casida/operator_lr_hxc.h similarity index 94% rename from source/module_lr/operator_casida/operator_lr_hxc.h rename to source/source_lcao/module_lr/operator_casida/operator_lr_hxc.h index d22f23083b..e201561380 100644 --- a/source/module_lr/operator_casida/operator_lr_hxc.h +++ b/source/source_lcao/module_lr/operator_casida/operator_lr_hxc.h @@ -1,12 +1,12 @@ #pragma once #include "source_cell/klist.h" #include "source_hamilt/operator.h" -#include "module_lr/utils/gint_template.h" +#include "source_lcao/module_lr/utils/gint_template.h" #include "source_lcao/module_gint/grid_technique.h" #include "source_estate/module_dm/density_matrix.h" -#include "module_lr/potentials/pot_hxc_lrtd.h" -#include "module_lr/utils/lr_util.h" -#include "module_lr/utils/lr_util_hcontainer.h" +#include "source_lcao/module_lr/potentials/pot_hxc_lrtd.h" +#include "source_lcao/module_lr/utils/lr_util.h" +#include "source_lcao/module_lr/utils/lr_util_hcontainer.h" namespace LR { /// @brief Hxc part of A operator for LR-TDDFT diff --git a/source/module_lr/potentials/pot_hxc_lrtd.cpp b/source/source_lcao/module_lr/potentials/pot_hxc_lrtd.cpp similarity index 99% rename from source/module_lr/potentials/pot_hxc_lrtd.cpp rename to source/source_lcao/module_lr/potentials/pot_hxc_lrtd.cpp index ade738ea06..58febe316e 100644 --- a/source/module_lr/potentials/pot_hxc_lrtd.cpp +++ b/source/source_lcao/module_lr/potentials/pot_hxc_lrtd.cpp @@ -4,8 +4,8 @@ #include "source_base/timer.h" #include "source_hamilt/module_xc/xc_functional.h" #include -#include "module_lr/utils/lr_util.h" -#include "module_lr/utils/lr_util_xc.hpp" +#include "source_lcao/module_lr/utils/lr_util.h" +#include "source_lcao/module_lr/utils/lr_util_xc.hpp" #include "source_pw/module_pwdft/global.h" // tmp, for pgrid #define FXC_PARA_TYPE const double* const rho, ModuleBase::matrix& v_eff, const std::vector& ispin_op = { 0,0 } namespace LR diff --git a/source/module_lr/potentials/pot_hxc_lrtd.h b/source/source_lcao/module_lr/potentials/pot_hxc_lrtd.h similarity index 100% rename from source/module_lr/potentials/pot_hxc_lrtd.h rename to source/source_lcao/module_lr/potentials/pot_hxc_lrtd.h diff --git a/source/module_lr/potentials/xc_kernel.cpp b/source/source_lcao/module_lr/potentials/xc_kernel.cpp similarity index 99% rename from source/module_lr/potentials/xc_kernel.cpp rename to source/source_lcao/module_lr/potentials/xc_kernel.cpp index b18c6644fa..69c37b8de2 100644 --- a/source/module_lr/potentials/xc_kernel.cpp +++ b/source/source_lcao/module_lr/potentials/xc_kernel.cpp @@ -2,8 +2,8 @@ #include "source_hamilt/module_xc/xc_functional.h" #include "source_io/module_parameter/parameter.h" #include "source_base/timer.h" -#include "module_lr/utils/lr_util.h" -#include "module_lr/utils/lr_util_xc.hpp" +#include "source_lcao/module_lr/utils/lr_util.h" +#include "source_lcao/module_lr/utils/lr_util_xc.hpp" #include #include #include "source_io/cube_io.h" diff --git a/source/module_lr/potentials/xc_kernel.h b/source/source_lcao/module_lr/potentials/xc_kernel.h similarity index 100% rename from source/module_lr/potentials/xc_kernel.h rename to source/source_lcao/module_lr/potentials/xc_kernel.h diff --git a/source/module_lr/ri_benchmark/CMakeLists.txt b/source/source_lcao/module_lr/ri_benchmark/CMakeLists.txt similarity index 100% rename from source/module_lr/ri_benchmark/CMakeLists.txt rename to source/source_lcao/module_lr/ri_benchmark/CMakeLists.txt diff --git a/source/module_lr/ri_benchmark/operator_ri_hartree.h b/source/source_lcao/module_lr/ri_benchmark/operator_ri_hartree.h similarity index 96% rename from source/module_lr/ri_benchmark/operator_ri_hartree.h rename to source/source_lcao/module_lr/ri_benchmark/operator_ri_hartree.h index f7dee4ce41..f1bc110046 100644 --- a/source/module_lr/ri_benchmark/operator_ri_hartree.h +++ b/source/source_lcao/module_lr/ri_benchmark/operator_ri_hartree.h @@ -1,7 +1,7 @@ #pragma once #include "source_hamilt/operator.h" -#include "module_lr/ri_benchmark/ri_benchmark.h" -#include "module_lr/utils/lr_util_print.h" +#include "source_lcao/module_lr/ri_benchmark/ri_benchmark.h" +#include "source_lcao/module_lr/utils/lr_util_print.h" namespace RI_Benchmark { template diff --git a/source/module_lr/ri_benchmark/ri_benchmark.h b/source/source_lcao/module_lr/ri_benchmark/ri_benchmark.h similarity index 100% rename from source/module_lr/ri_benchmark/ri_benchmark.h rename to source/source_lcao/module_lr/ri_benchmark/ri_benchmark.h diff --git a/source/module_lr/ri_benchmark/ri_benchmark.hpp b/source/source_lcao/module_lr/ri_benchmark/ri_benchmark.hpp similarity index 100% rename from source/module_lr/ri_benchmark/ri_benchmark.hpp rename to source/source_lcao/module_lr/ri_benchmark/ri_benchmark.hpp diff --git a/source/module_lr/ri_benchmark/test/CMakeLists.txt b/source/source_lcao/module_lr/ri_benchmark/test/CMakeLists.txt similarity index 100% rename from source/module_lr/ri_benchmark/test/CMakeLists.txt rename to source/source_lcao/module_lr/ri_benchmark/test/CMakeLists.txt diff --git a/source/module_lr/ri_benchmark/test/ri_benchmark_test.cpp b/source/source_lcao/module_lr/ri_benchmark/test/ri_benchmark_test.cpp similarity index 100% rename from source/module_lr/ri_benchmark/test/ri_benchmark_test.cpp rename to source/source_lcao/module_lr/ri_benchmark/test/ri_benchmark_test.cpp diff --git a/source/module_lr/utils/CMakeLists.txt b/source/source_lcao/module_lr/utils/CMakeLists.txt similarity index 100% rename from source/module_lr/utils/CMakeLists.txt rename to source/source_lcao/module_lr/utils/CMakeLists.txt diff --git a/source/module_lr/utils/gint_move.hpp b/source/source_lcao/module_lr/utils/gint_move.hpp similarity index 98% rename from source/module_lr/utils/gint_move.hpp rename to source/source_lcao/module_lr/utils/gint_move.hpp index 1e58eee0f2..0faa68f39d 100644 --- a/source/module_lr/utils/gint_move.hpp +++ b/source/source_lcao/module_lr/utils/gint_move.hpp @@ -4,7 +4,7 @@ #include "source_lcao/module_gint/gint_k.h" #include "source_lcao/module_gint/grid_technique.h" -// Here will be the only place where GlobalCs are used (to be moved) in module_lr +// Here will be the only place where GlobalCs are used (to be moved) in source_lcao/module_lr #include "source_pw/module_pwdft/global.h" template diff --git a/source/module_lr/utils/gint_template.h b/source/source_lcao/module_lr/utils/gint_template.h similarity index 100% rename from source/module_lr/utils/gint_template.h rename to source/source_lcao/module_lr/utils/gint_template.h diff --git a/source/module_lr/utils/lr_util.cpp b/source/source_lcao/module_lr/utils/lr_util.cpp similarity index 100% rename from source/module_lr/utils/lr_util.cpp rename to source/source_lcao/module_lr/utils/lr_util.cpp diff --git a/source/module_lr/utils/lr_util.h b/source/source_lcao/module_lr/utils/lr_util.h similarity index 100% rename from source/module_lr/utils/lr_util.h rename to source/source_lcao/module_lr/utils/lr_util.h diff --git a/source/module_lr/utils/lr_util.hpp b/source/source_lcao/module_lr/utils/lr_util.hpp similarity index 100% rename from source/module_lr/utils/lr_util.hpp rename to source/source_lcao/module_lr/utils/lr_util.hpp diff --git a/source/module_lr/utils/lr_util_hcontainer.cpp b/source/source_lcao/module_lr/utils/lr_util_hcontainer.cpp similarity index 100% rename from source/module_lr/utils/lr_util_hcontainer.cpp rename to source/source_lcao/module_lr/utils/lr_util_hcontainer.cpp diff --git a/source/module_lr/utils/lr_util_hcontainer.h b/source/source_lcao/module_lr/utils/lr_util_hcontainer.h similarity index 100% rename from source/module_lr/utils/lr_util_hcontainer.h rename to source/source_lcao/module_lr/utils/lr_util_hcontainer.h diff --git a/source/module_lr/utils/lr_util_print.h b/source/source_lcao/module_lr/utils/lr_util_print.h similarity index 100% rename from source/module_lr/utils/lr_util_print.h rename to source/source_lcao/module_lr/utils/lr_util_print.h diff --git a/source/module_lr/utils/lr_util_xc.hpp b/source/source_lcao/module_lr/utils/lr_util_xc.hpp similarity index 100% rename from source/module_lr/utils/lr_util_xc.hpp rename to source/source_lcao/module_lr/utils/lr_util_xc.hpp diff --git a/source/module_lr/utils/test/CMakeLists.txt b/source/source_lcao/module_lr/utils/test/CMakeLists.txt similarity index 100% rename from source/module_lr/utils/test/CMakeLists.txt rename to source/source_lcao/module_lr/utils/test/CMakeLists.txt diff --git a/source/module_lr/utils/test/lr_util_algorithms_test.cpp b/source/source_lcao/module_lr/utils/test/lr_util_algorithms_test.cpp similarity index 100% rename from source/module_lr/utils/test/lr_util_algorithms_test.cpp rename to source/source_lcao/module_lr/utils/test/lr_util_algorithms_test.cpp diff --git a/source/module_lr/utils/test/lr_util_physics_test.cpp b/source/source_lcao/module_lr/utils/test/lr_util_physics_test.cpp similarity index 100% rename from source/module_lr/utils/test/lr_util_physics_test.cpp rename to source/source_lcao/module_lr/utils/test/lr_util_physics_test.cpp From 90112b8178f5e98a185d0d43ab69ea780226e06d Mon Sep 17 00:00:00 2001 From: Critsium-xy Date: Tue, 15 Jul 2025 11:45:00 +0800 Subject: [PATCH 02/10] Fix test build --- source/source_lcao/module_lr/utils/test/CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/source/source_lcao/module_lr/utils/test/CMakeLists.txt b/source/source_lcao/module_lr/utils/test/CMakeLists.txt index 7e05ac42cc..4b4589a5c9 100644 --- a/source/source_lcao/module_lr/utils/test/CMakeLists.txt +++ b/source/source_lcao/module_lr/utils/test/CMakeLists.txt @@ -3,7 +3,7 @@ AddTest( TARGET lr_util_phys_test LIBS parameter base ${math_libs} device container planewave #for FFT SOURCES lr_util_physics_test.cpp ../lr_util.cpp - ../../../source_io/orb_io.cpp + ../../../../source_io/orb_io.cpp ) AddTest( From bfb95d6287bd2a99fb6472fefef1d3fa5493e85d Mon Sep 17 00:00:00 2001 From: Critsium-xy Date: Tue, 15 Jul 2025 13:56:09 +0800 Subject: [PATCH 03/10] Move blas_connector to module_external --- source/source_base/CMakeLists.txt | 6 +++--- source/source_base/gather_math_lib_info.cpp | 2 +- source/source_base/kernels/math_kernel_op.h | 2 +- source/source_base/kernels/test/math_kernel_test.cpp | 2 +- source/source_base/{ => module_external}/blas_connector.h | 0 .../{ => module_external}/blas_connector_base.cpp | 0 .../{ => module_external}/blas_connector_matrix.cpp | 0 .../{ => module_external}/blas_connector_vector.cpp | 0 source/source_base/module_grid/batch.cpp | 2 +- source/source_base/test/blas_connector_test.cpp | 2 +- source/source_basis/module_ao/ORB_atomic_lm.cpp | 2 +- source/source_basis/module_ao/test/CMakeLists.txt | 6 +++--- source/source_basis/module_pw/kernels/test/CMakeLists.txt | 2 +- source/source_basis/module_pw/test/CMakeLists.txt | 2 +- source/source_esolver/esolver_ks_lcao_tddft.cpp | 2 +- source/source_estate/math_tools.h | 2 +- source/source_estate/module_dm/cal_dm_psi.cpp | 2 +- source/source_hamilt/module_xc/test/CMakeLists.txt | 4 ++-- source/source_hsolver/diago_bpcg.cpp | 2 +- source/source_hsolver/diago_iter_assist.cpp | 2 +- source/source_hsolver/kernels/bpcg_kernel_op.cpp | 2 +- source/source_hsolver/kernels/test/perf_math_kernel.cpp | 2 +- source/source_hsolver/test/diago_mock.h | 2 +- source/source_io/cal_pdos_gamma.cpp | 2 +- source/source_io/cal_pdos_multik.cpp | 2 +- source/source_io/fR_overlap.cpp | 2 +- source/source_lcao/module_deepks/deepks_descriptor.cpp | 2 +- source/source_lcao/module_deepks/deepks_orbpre.cpp | 2 +- source/source_lcao/module_deepks/deepks_vdpre.cpp | 2 +- source/source_lcao/module_deepks/deepks_vdrpre.cpp | 2 +- source/source_lcao/module_gint/gint_gamma_vl.cpp | 2 +- source/source_lcao/module_gint/gint_rho_old.cpp | 2 +- source/source_lcao/module_gint/gint_tau_old.cpp | 2 +- source/source_lcao/module_gint/gint_vl_old.cpp | 2 +- .../source_lcao/module_gint/kernels/cuda/gemm_selector.cu | 2 +- source/source_lcao/module_gint/mult_psi_dmr.cpp | 2 +- source/source_lcao/module_gint/temp_gint/gint_vl.cpp | 2 +- .../source_lcao/module_gint/temp_gint/gint_vl_metagga.cpp | 2 +- .../module_gint/temp_gint/gint_vl_metagga_nspin4.cpp | 2 +- source/source_lcao/module_gint/temp_gint/gint_vl_nspin4.cpp | 2 +- source/source_lcao/module_gint/temp_gint/phi_operator.hpp | 2 +- source/source_lcao/module_hcontainer/atom_pair.cpp | 2 +- source/source_lcao/module_hcontainer/transfer.cpp | 2 +- .../module_lr/ao_to_mo_transformer/ao_to_mo_serial.cpp | 2 +- source/source_lcao/module_lr/dm_trans/dm_trans_serial.cpp | 2 +- .../module_lr/operator_casida/operator_lr_hxc.cpp | 2 +- source/source_lcao/module_operator_lcao/dspin_lcao.cpp | 2 +- source/source_lcao/module_rdmft/rdmft_tools.h | 2 +- .../module_ri/module_exx_symmetry/symmetry_rotation_R.hpp | 2 +- .../module_exx_symmetry/symmetry_rotation_R_hcontainer.hpp | 2 +- source/source_md/test/CMakeLists.txt | 6 +++--- source/source_pw/module_pwdft/hamilt_pw.cpp | 2 +- source/source_pw/module_pwdft/onsite_projector.cpp | 2 +- source/source_pw/module_pwdft/operator_pw/nonlocal_pw.cpp | 2 +- .../source_pw/module_pwdft/operator_pw/onsite_proj_pw.cpp | 2 +- source/source_pw/module_pwdft/operator_pw/op_exx_pw.h | 2 +- source/source_pw/module_pwdft/test/CMakeLists.txt | 2 +- source/source_pw/module_stodft/sto_che.cpp | 2 +- source/source_relax/test/CMakeLists.txt | 2 +- 59 files changed, 62 insertions(+), 62 deletions(-) rename source/source_base/{ => module_external}/blas_connector.h (100%) rename source/source_base/{ => module_external}/blas_connector_base.cpp (100%) rename source/source_base/{ => module_external}/blas_connector_matrix.cpp (100%) rename source/source_base/{ => module_external}/blas_connector_vector.cpp (100%) diff --git a/source/source_base/CMakeLists.txt b/source/source_base/CMakeLists.txt index 0da294e42c..717ef9bf44 100644 --- a/source/source_base/CMakeLists.txt +++ b/source/source_base/CMakeLists.txt @@ -10,9 +10,9 @@ add_library( base OBJECT assoc_laguerre.cpp - blas_connector_base.cpp - blas_connector_vector.cpp - blas_connector_matrix.cpp + module_external/blas_connector_base.cpp + module_external/blas_connector_vector.cpp + module_external/blas_connector_matrix.cpp clebsch_gordan_coeff.cpp complexarray.cpp complexmatrix.cpp diff --git a/source/source_base/gather_math_lib_info.cpp b/source/source_base/gather_math_lib_info.cpp index 6d714c88cc..015c0146c1 100644 --- a/source/source_base/gather_math_lib_info.cpp +++ b/source/source_base/gather_math_lib_info.cpp @@ -8,7 +8,7 @@ Results will output to OUT/math_info.log, see ModuleBase::Global_File::make_dir_ #include #undef GATHER_INFO -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "source_base/lapack_connector.h" #include diff --git a/source/source_base/kernels/math_kernel_op.h b/source/source_base/kernels/math_kernel_op.h index be6d6ff863..cb35663f7d 100644 --- a/source/source_base/kernels/math_kernel_op.h +++ b/source/source_base/kernels/math_kernel_op.h @@ -5,7 +5,7 @@ #include "source_base/macros.h" -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "source_base/parallel_reduce.h" #include "source_base/module_device/memory_op.h" diff --git a/source/source_base/kernels/test/math_kernel_test.cpp b/source/source_base/kernels/test/math_kernel_test.cpp index 12b6d38dc7..69bcce784e 100644 --- a/source/source_base/kernels/test/math_kernel_test.cpp +++ b/source/source_base/kernels/test/math_kernel_test.cpp @@ -1,4 +1,4 @@ -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "source_base/constants.h" #include "source_base/module_device/memory_op.h" #include "source_base/kernels/math_kernel_op.h" diff --git a/source/source_base/blas_connector.h b/source/source_base/module_external/blas_connector.h similarity index 100% rename from source/source_base/blas_connector.h rename to source/source_base/module_external/blas_connector.h diff --git a/source/source_base/blas_connector_base.cpp b/source/source_base/module_external/blas_connector_base.cpp similarity index 100% rename from source/source_base/blas_connector_base.cpp rename to source/source_base/module_external/blas_connector_base.cpp diff --git a/source/source_base/blas_connector_matrix.cpp b/source/source_base/module_external/blas_connector_matrix.cpp similarity index 100% rename from source/source_base/blas_connector_matrix.cpp rename to source/source_base/module_external/blas_connector_matrix.cpp diff --git a/source/source_base/blas_connector_vector.cpp b/source/source_base/module_external/blas_connector_vector.cpp similarity index 100% rename from source/source_base/blas_connector_vector.cpp rename to source/source_base/module_external/blas_connector_vector.cpp diff --git a/source/source_base/module_grid/batch.cpp b/source/source_base/module_grid/batch.cpp index 50c15fce89..bc4214cc3a 100644 --- a/source/source_base/module_grid/batch.cpp +++ b/source/source_base/module_grid/batch.cpp @@ -4,7 +4,7 @@ #include #include -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "source_base/lapack_connector.h" namespace { diff --git a/source/source_base/test/blas_connector_test.cpp b/source/source_base/test/blas_connector_test.cpp index dfe1e484b1..87a2adbcef 100644 --- a/source/source_base/test/blas_connector_test.cpp +++ b/source/source_base/test/blas_connector_test.cpp @@ -1,4 +1,4 @@ -#include "../blas_connector.h" +#include "../module_external/blas_connector.h" #include "../module_device/memory_op.h" #include "gtest/gtest.h" diff --git a/source/source_basis/module_ao/ORB_atomic_lm.cpp b/source/source_basis/module_ao/ORB_atomic_lm.cpp index 8edf20b2cc..2338cbadf7 100644 --- a/source/source_basis/module_ao/ORB_atomic_lm.cpp +++ b/source/source_basis/module_ao/ORB_atomic_lm.cpp @@ -1,7 +1,7 @@ #include "ORB_atomic_lm.h" #include "source_base/sph_bessel_recursive.h" #include "source_io/module_parameter/parameter.h" -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "source_base/timer.h" #include "source_base/math_integral.h" #include "source_base/math_sphbes.h" diff --git a/source/source_basis/module_ao/test/CMakeLists.txt b/source/source_basis/module_ao/test/CMakeLists.txt index c34e6bfe1d..b7e1e31191 100644 --- a/source/source_basis/module_ao/test/CMakeLists.txt +++ b/source/source_basis/module_ao/test/CMakeLists.txt @@ -7,9 +7,9 @@ list(APPEND depend_files ../../../source_base/math_ylmreal.cpp ../../../source_base/ylm.cpp ../../../source_base/memory.cpp - ../../../source_base/blas_connector_base.cpp - ../../../source_base/blas_connector_vector.cpp - ../../../source_base/blas_connector_matrix.cpp + ../../../source_base/module_external/blas_connector_base.cpp + ../../../source_base/module_external/blas_connector_vector.cpp + ../../../source_base/module_external/blas_connector_matrix.cpp ../../../source_base/complexarray.cpp ../../../source_base/complexmatrix.cpp ../../../source_base/matrix.cpp diff --git a/source/source_basis/module_pw/kernels/test/CMakeLists.txt b/source/source_basis/module_pw/kernels/test/CMakeLists.txt index 861474785a..151010241b 100644 --- a/source/source_basis/module_pw/kernels/test/CMakeLists.txt +++ b/source/source_basis/module_pw/kernels/test/CMakeLists.txt @@ -9,5 +9,5 @@ AddTest( ../../../../source_base/parallel_comm.cpp ../../../../source_base/complexmatrix.cpp ../../../../source_base/matrix.cpp ../../../../source_base/memory.cpp ../../../../source_base/libm/branred.cpp ../../../../source_base/libm/sincos.cpp - ../../../../source_base/blas_connector_base.cpp ../../../../source_base/blas_connector_vector.cpp ../../../../source_base/blas_connector_matrix.cpp + ../../../../source_base/module_external/blas_connector_base.cpp ../../../../source_base/module_external/blas_connector_vector.cpp ../../../../source_base/module_external/blas_connector_matrix.cpp ) \ No newline at end of file diff --git a/source/source_basis/module_pw/test/CMakeLists.txt b/source/source_basis/module_pw/test/CMakeLists.txt index 8fddff4322..c73f5549fd 100644 --- a/source/source_basis/module_pw/test/CMakeLists.txt +++ b/source/source_basis/module_pw/test/CMakeLists.txt @@ -4,7 +4,7 @@ AddTest( LIBS parameter ${math_libs} planewave device SOURCES ../../../source_base/matrix.cpp ../../../source_base/complexmatrix.cpp ../../../source_base/matrix3.cpp ../../../source_base/tool_quit.cpp ../../../source_base/mymath.cpp ../../../source_base/timer.cpp ../../../source_base/memory.cpp - ../../../source_base/blas_connector_base.cpp ../../../source_base/blas_connector_vector.cpp ../../../source_base/blas_connector_matrix.cpp + ../../../source_base/module_external/blas_connector_base.cpp ../../../source_base/module_external/blas_connector_vector.cpp ../../../source_base/module_external/blas_connector_matrix.cpp ../../../source_base/libm/branred.cpp ../../../source_base/libm/sincos.cpp ../../../source_base/module_device/memory_op.cpp depend_mock.cpp pw_test.cpp test1-1-1.cpp test1-1-2.cpp test1-2.cpp test1-3.cpp test1-4.cpp test1-5.cpp diff --git a/source/source_esolver/esolver_ks_lcao_tddft.cpp b/source/source_esolver/esolver_ks_lcao_tddft.cpp index 907a8c3bb1..8bb5b3d0a3 100644 --- a/source/source_esolver/esolver_ks_lcao_tddft.cpp +++ b/source/source_esolver/esolver_ks_lcao_tddft.cpp @@ -10,7 +10,7 @@ #include "source_io/output_log.h" //--------------temporary---------------------------- -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "source_base/global_function.h" #include "source_base/lapack_connector.h" #include "source_base/scalapack_connector.h" diff --git a/source/source_estate/math_tools.h b/source/source_estate/math_tools.h index 557309ae87..c2dfb9f7fd 100644 --- a/source/source_estate/math_tools.h +++ b/source/source_estate/math_tools.h @@ -1,4 +1,4 @@ -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "source_base/complexmatrix.h" #include "source_base/matrix.h" #include "source_base/scalapack_connector.h" diff --git a/source/source_estate/module_dm/cal_dm_psi.cpp b/source/source_estate/module_dm/cal_dm_psi.cpp index 85a843efd3..a1584439d1 100644 --- a/source/source_estate/module_dm/cal_dm_psi.cpp +++ b/source/source_estate/module_dm/cal_dm_psi.cpp @@ -1,7 +1,7 @@ #include "cal_dm_psi.h" #include "source_io/module_parameter/parameter.h" -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "source_base/scalapack_connector.h" #include "source_base/timer.h" #include "source_psi/psi.h" diff --git a/source/source_hamilt/module_xc/test/CMakeLists.txt b/source/source_hamilt/module_xc/test/CMakeLists.txt index ac4fd64702..eb24bfec27 100644 --- a/source/source_hamilt/module_xc/test/CMakeLists.txt +++ b/source/source_hamilt/module_xc/test/CMakeLists.txt @@ -40,7 +40,7 @@ AddTest( ../../../source_base/memory.cpp ../../../source_base/libm/branred.cpp ../../../source_base/libm/sincos.cpp - ../../../source_base/blas_connector_base.cpp ../../../source_base/blas_connector_vector.cpp ../../../source_base/blas_connector_matrix.cpp + ../../../source_base/module_external/blas_connector_base.cpp ../../../source_base/module_external/blas_connector_vector.cpp ../../../source_base/module_external/blas_connector_matrix.cpp ../../../source_basis/module_pw/module_fft/fft_bundle.cpp ../../../source_basis/module_pw/module_fft/fft_cpu.cpp ${FFT_SRC} @@ -73,7 +73,7 @@ AddTest( ../xc_functional_vxc.cpp ../xc_functional_libxc_vxc.cpp ../xc_functional_libxc_tools.cpp - ../../../source_base/blas_connector_base.cpp ../../../source_base/blas_connector_vector.cpp ../../../source_base/blas_connector_matrix.cpp + ../../../source_base/module_external/blas_connector_base.cpp ../../../source_base/module_external/blas_connector_vector.cpp ../../../source_base/module_external/blas_connector_matrix.cpp ../../../source_base/matrix.cpp ../../../source_base/memory.cpp ../../../source_base/timer.cpp diff --git a/source/source_hsolver/diago_bpcg.cpp b/source/source_hsolver/diago_bpcg.cpp index 4c06e19d2b..54d76d6d75 100644 --- a/source/source_hsolver/diago_bpcg.cpp +++ b/source/source_hsolver/diago_bpcg.cpp @@ -1,7 +1,7 @@ #include "source_hsolver/diago_bpcg.h" #include "diago_iter_assist.h" -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "source_base/global_function.h" #include "source_base/kernels/math_kernel_op.h" #include "source_base/parallel_comm.h" // different MPI worlds diff --git a/source/source_hsolver/diago_iter_assist.cpp b/source/source_hsolver/diago_iter_assist.cpp index 7548b0c5a1..03357d6824 100644 --- a/source/source_hsolver/diago_iter_assist.cpp +++ b/source/source_hsolver/diago_iter_assist.cpp @@ -1,6 +1,6 @@ #include "diago_iter_assist.h" #include "source_io/module_parameter/parameter.h" -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "source_base/complexmatrix.h" #include "source_base/constants.h" #include "source_base/global_variable.h" diff --git a/source/source_hsolver/kernels/bpcg_kernel_op.cpp b/source/source_hsolver/kernels/bpcg_kernel_op.cpp index 0fc0e1b8f9..19c51fc398 100644 --- a/source/source_hsolver/kernels/bpcg_kernel_op.cpp +++ b/source/source_hsolver/kernels/bpcg_kernel_op.cpp @@ -1,5 +1,5 @@ #include "source_hsolver/kernels/bpcg_kernel_op.h" -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "source_base/kernels/math_kernel_op.h" #include "source_base/parallel_reduce.h" #include diff --git a/source/source_hsolver/kernels/test/perf_math_kernel.cpp b/source/source_hsolver/kernels/test/perf_math_kernel.cpp index 37b55b8022..1eb715a4c9 100644 --- a/source/source_hsolver/kernels/test/perf_math_kernel.cpp +++ b/source/source_hsolver/kernels/test/perf_math_kernel.cpp @@ -1,4 +1,4 @@ -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "source_base/constants.h" #include "source_base/module_device/memory_op.h" #include "source_base/kernels/math_kernel_op.h" diff --git a/source/source_hsolver/test/diago_mock.h b/source/source_hsolver/test/diago_mock.h index 63872c9f73..86e850d8b1 100644 --- a/source/source_hsolver/test/diago_mock.h +++ b/source/source_hsolver/test/diago_mock.h @@ -1,6 +1,6 @@ #include #include "../../source_base/lapack_connector.h" -#include "../../source_base/blas_connector.h" +#include "../../source_base/module_external/blas_connector.h" #include "mpi.h" #include "source_base/parallel_reduce.h" #include "source_pw/module_pwdft/hamilt_pw.h" diff --git a/source/source_io/cal_pdos_gamma.cpp b/source/source_io/cal_pdos_gamma.cpp index 63160338d5..878c5ff949 100644 --- a/source/source_io/cal_pdos_gamma.cpp +++ b/source/source_io/cal_pdos_gamma.cpp @@ -1,7 +1,7 @@ #include "cal_pdos_gamma.h" #include "source_base/parallel_reduce.h" -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "source_base/scalapack_connector.h" #include "write_orb_info.h" #include "source_base/global_function.h" diff --git a/source/source_io/cal_pdos_multik.cpp b/source/source_io/cal_pdos_multik.cpp index 74ab809ead..a68a8ad2a5 100644 --- a/source/source_io/cal_pdos_multik.cpp +++ b/source/source_io/cal_pdos_multik.cpp @@ -1,7 +1,7 @@ #include "cal_pdos_multik.h" #include "source_base/parallel_reduce.h" -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "source_base/scalapack_connector.h" #include "write_orb_info.h" #include "source_base/global_function.h" diff --git a/source/source_io/fR_overlap.cpp b/source/source_io/fR_overlap.cpp index 1f044ea77e..62225179ab 100644 --- a/source/source_io/fR_overlap.cpp +++ b/source/source_io/fR_overlap.cpp @@ -4,7 +4,7 @@ #include "source_base/timer.h" #include "source_base/tool_title.h" #include "source_base/math_integral.h" -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" template FR_overlap::FR_overlap() diff --git a/source/source_lcao/module_deepks/deepks_descriptor.cpp b/source/source_lcao/module_deepks/deepks_descriptor.cpp index eadf4d1fb3..f1a37452a3 100644 --- a/source/source_lcao/module_deepks/deepks_descriptor.cpp +++ b/source/source_lcao/module_deepks/deepks_descriptor.cpp @@ -8,7 +8,7 @@ #include "deepks_descriptor.h" #include "LCAO_deepks_io.h" // mohan add 2024-07-22 -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "source_base/constants.h" #include "source_base/libm/libm.h" #include "source_base/parallel_reduce.h" diff --git a/source/source_lcao/module_deepks/deepks_orbpre.cpp b/source/source_lcao/module_deepks/deepks_orbpre.cpp index f402833569..90cb40ea95 100644 --- a/source/source_lcao/module_deepks/deepks_orbpre.cpp +++ b/source/source_lcao/module_deepks/deepks_orbpre.cpp @@ -7,7 +7,7 @@ #include "deepks_orbpre.h" #include "LCAO_deepks_io.h" // mohan add 2024-07-22 -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "source_base/constants.h" #include "source_base/libm/libm.h" #include "source_base/parallel_reduce.h" diff --git a/source/source_lcao/module_deepks/deepks_vdpre.cpp b/source/source_lcao/module_deepks/deepks_vdpre.cpp index 05ac46caab..0dad1c0bef 100644 --- a/source/source_lcao/module_deepks/deepks_vdpre.cpp +++ b/source/source_lcao/module_deepks/deepks_vdpre.cpp @@ -10,7 +10,7 @@ #include "LCAO_deepks_io.h" // mohan add 2024-07-22 #include "deepks_iterate.h" -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "source_base/constants.h" #include "source_base/libm/libm.h" #include "source_base/parallel_reduce.h" diff --git a/source/source_lcao/module_deepks/deepks_vdrpre.cpp b/source/source_lcao/module_deepks/deepks_vdrpre.cpp index 201f3f5d47..5223549c16 100644 --- a/source/source_lcao/module_deepks/deepks_vdrpre.cpp +++ b/source/source_lcao/module_deepks/deepks_vdrpre.cpp @@ -6,7 +6,7 @@ #include "LCAO_deepks_io.h" // mohan add 2024-07-22 #include "deepks_iterate.h" -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "source_base/constants.h" #include "source_base/libm/libm.h" #include "source_base/parallel_reduce.h" diff --git a/source/source_lcao/module_gint/gint_gamma_vl.cpp b/source/source_lcao/module_gint/gint_gamma_vl.cpp index cf366eeb45..2546bb8cbe 100644 --- a/source/source_lcao/module_gint/gint_gamma_vl.cpp +++ b/source/source_lcao/module_gint/gint_gamma_vl.cpp @@ -4,7 +4,7 @@ #include "gint_gamma.h" #include "gint_tools.h" #include "grid_technique.h" -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "source_base/memory.h" #include "source_base/timer.h" #include "source_basis/module_ao/ORB_read.h" diff --git a/source/source_lcao/module_gint/gint_rho_old.cpp b/source/source_lcao/module_gint/gint_rho_old.cpp index 508380972f..00e26cbd21 100644 --- a/source/source_lcao/module_gint/gint_rho_old.cpp +++ b/source/source_lcao/module_gint/gint_rho_old.cpp @@ -1,7 +1,7 @@ #include "gint_k.h" #include "gint_tools.h" #include "grid_technique.h" -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "source_base/global_function.h" #include "source_base/global_variable.h" #include "source_base/timer.h" diff --git a/source/source_lcao/module_gint/gint_tau_old.cpp b/source/source_lcao/module_gint/gint_tau_old.cpp index 5709dd0412..adf20d45b5 100644 --- a/source/source_lcao/module_gint/gint_tau_old.cpp +++ b/source/source_lcao/module_gint/gint_tau_old.cpp @@ -5,7 +5,7 @@ #include "grid_technique.h" #include "source_base/ylm.h" #include "source_pw/module_pwdft/global.h" -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "source_base/timer.h" #include "source_base/array_pool.h" #include "gint_tools.h" diff --git a/source/source_lcao/module_gint/gint_vl_old.cpp b/source/source_lcao/module_gint/gint_vl_old.cpp index 89247712cf..a0793a6ce3 100644 --- a/source/source_lcao/module_gint/gint_vl_old.cpp +++ b/source/source_lcao/module_gint/gint_vl_old.cpp @@ -5,7 +5,7 @@ #include "grid_technique.h" #include "source_base/ylm.h" #include "source_pw/module_pwdft/global.h" -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "source_base/timer.h" #include "source_base/array_pool.h" #include "source_base/vector3.h" diff --git a/source/source_lcao/module_gint/kernels/cuda/gemm_selector.cu b/source/source_lcao/module_gint/kernels/cuda/gemm_selector.cu index b8dda451f4..6550b21edb 100644 --- a/source/source_lcao/module_gint/kernels/cuda/gemm_selector.cu +++ b/source/source_lcao/module_gint/kernels/cuda/gemm_selector.cu @@ -3,7 +3,7 @@ #include "gemm_selector.cuh" #include "vbatch_matrix_mul.cuh" #include "cuda_tools.cuh" -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "code_gen.cuh" /* diff --git a/source/source_lcao/module_gint/mult_psi_dmr.cpp b/source/source_lcao/module_gint/mult_psi_dmr.cpp index aeb6e2f6cb..fab47c1aee 100644 --- a/source/source_lcao/module_gint/mult_psi_dmr.cpp +++ b/source/source_lcao/module_gint/mult_psi_dmr.cpp @@ -1,7 +1,7 @@ #include "gint_tools.h" #include "source_base/timer.h" #include "source_base/ylm.h" -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" namespace Gint_Tools{ diff --git a/source/source_lcao/module_gint/temp_gint/gint_vl.cpp b/source/source_lcao/module_gint/temp_gint/gint_vl.cpp index ee40327d72..f4470d2873 100644 --- a/source/source_lcao/module_gint/temp_gint/gint_vl.cpp +++ b/source/source_lcao/module_gint/temp_gint/gint_vl.cpp @@ -1,4 +1,4 @@ -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "gint_common.h" #include "gint_vl.h" #include "phi_operator.h" diff --git a/source/source_lcao/module_gint/temp_gint/gint_vl_metagga.cpp b/source/source_lcao/module_gint/temp_gint/gint_vl_metagga.cpp index 2c885adca2..6ba02e9bcd 100644 --- a/source/source_lcao/module_gint/temp_gint/gint_vl_metagga.cpp +++ b/source/source_lcao/module_gint/temp_gint/gint_vl_metagga.cpp @@ -1,4 +1,4 @@ -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "gint_common.h" #include "gint_vl_metagga.h" #include "phi_operator.h" diff --git a/source/source_lcao/module_gint/temp_gint/gint_vl_metagga_nspin4.cpp b/source/source_lcao/module_gint/temp_gint/gint_vl_metagga_nspin4.cpp index aea4a63efb..3066195ed4 100644 --- a/source/source_lcao/module_gint/temp_gint/gint_vl_metagga_nspin4.cpp +++ b/source/source_lcao/module_gint/temp_gint/gint_vl_metagga_nspin4.cpp @@ -1,6 +1,6 @@ #include "source_base/global_function.h" #include "source_lcao/module_hcontainer/hcontainer.h" -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "gint_common.h" #include "gint_vl_metagga_nspin4.h" #include "phi_operator.h" diff --git a/source/source_lcao/module_gint/temp_gint/gint_vl_nspin4.cpp b/source/source_lcao/module_gint/temp_gint/gint_vl_nspin4.cpp index 9c71bbdce4..18f1230cc7 100644 --- a/source/source_lcao/module_gint/temp_gint/gint_vl_nspin4.cpp +++ b/source/source_lcao/module_gint/temp_gint/gint_vl_nspin4.cpp @@ -1,6 +1,6 @@ #include "source_base/global_function.h" #include "source_lcao/module_hcontainer/hcontainer.h" -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "gint_common.h" #include "gint_vl_nspin4.h" #include "phi_operator.h" diff --git a/source/source_lcao/module_gint/temp_gint/phi_operator.hpp b/source/source_lcao/module_gint/temp_gint/phi_operator.hpp index 79c4b29c23..07026f2b71 100644 --- a/source/source_lcao/module_gint/temp_gint/phi_operator.hpp +++ b/source/source_lcao/module_gint/temp_gint/phi_operator.hpp @@ -1,7 +1,7 @@ #pragma once #include "phi_operator.h" -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "source_base/global_function.h" namespace ModuleGint diff --git a/source/source_lcao/module_hcontainer/atom_pair.cpp b/source/source_lcao/module_hcontainer/atom_pair.cpp index 5e8602577b..2a66213121 100644 --- a/source/source_lcao/module_hcontainer/atom_pair.cpp +++ b/source/source_lcao/module_hcontainer/atom_pair.cpp @@ -1,7 +1,7 @@ #include "atom_pair.h" #include #include -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" namespace hamilt { diff --git a/source/source_lcao/module_hcontainer/transfer.cpp b/source/source_lcao/module_hcontainer/transfer.cpp index 81320cb689..9735a4376a 100644 --- a/source/source_lcao/module_hcontainer/transfer.cpp +++ b/source/source_lcao/module_hcontainer/transfer.cpp @@ -2,7 +2,7 @@ #include -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "source_base/global_function.h" #ifdef __MPI #include diff --git a/source/source_lcao/module_lr/ao_to_mo_transformer/ao_to_mo_serial.cpp b/source/source_lcao/module_lr/ao_to_mo_transformer/ao_to_mo_serial.cpp index f946e08a21..1ddec7f8da 100644 --- a/source/source_lcao/module_lr/ao_to_mo_transformer/ao_to_mo_serial.cpp +++ b/source/source_lcao/module_lr/ao_to_mo_transformer/ao_to_mo_serial.cpp @@ -1,5 +1,5 @@ #include "ao_to_mo.h" -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "source_base/tool_title.h" #include "source_lcao/module_lr/utils/lr_util.h" namespace LR diff --git a/source/source_lcao/module_lr/dm_trans/dm_trans_serial.cpp b/source/source_lcao/module_lr/dm_trans/dm_trans_serial.cpp index 928bce3acb..7509760345 100644 --- a/source/source_lcao/module_lr/dm_trans/dm_trans_serial.cpp +++ b/source/source_lcao/module_lr/dm_trans/dm_trans_serial.cpp @@ -1,5 +1,5 @@ #include "dm_trans.h" -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "source_base/tool_title.h" #include "source_base/global_function.h" #include "source_lcao/module_lr/utils/lr_util.h" diff --git a/source/source_lcao/module_lr/operator_casida/operator_lr_hxc.cpp b/source/source_lcao/module_lr/operator_casida/operator_lr_hxc.cpp index 9110d430cc..58c30ad8ae 100644 --- a/source/source_lcao/module_lr/operator_casida/operator_lr_hxc.cpp +++ b/source/source_lcao/module_lr/operator_casida/operator_lr_hxc.cpp @@ -1,7 +1,7 @@ #include "operator_lr_hxc.h" #include #include "source_io/module_parameter/parameter.h" -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "source_base/timer.h" #include "source_lcao/module_lr/utils/lr_util.h" #include "source_lcao/module_lr/utils/lr_util_hcontainer.h" diff --git a/source/source_lcao/module_operator_lcao/dspin_lcao.cpp b/source/source_lcao/module_operator_lcao/dspin_lcao.cpp index 9f55f70f4c..07f2217c10 100644 --- a/source/source_lcao/module_operator_lcao/dspin_lcao.cpp +++ b/source/source_lcao/module_operator_lcao/dspin_lcao.cpp @@ -1,6 +1,6 @@ #include "dspin_lcao.h" #include "source_lcao/module_deltaspin/spin_constrain.h" -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "source_base/timer.h" #include "source_base/memory.h" #include "source_base/tool_title.h" diff --git a/source/source_lcao/module_rdmft/rdmft_tools.h b/source/source_lcao/module_rdmft/rdmft_tools.h index e249082970..8e2c10e932 100644 --- a/source/source_lcao/module_rdmft/rdmft_tools.h +++ b/source/source_lcao/module_rdmft/rdmft_tools.h @@ -12,7 +12,7 @@ #include "source_lcao/module_gint/gint_gamma.h" #include "source_lcao/module_gint/gint_k.h" #include "source_estate/module_pot/potential_new.h" -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "source_base/scalapack_connector.h" #include "source_base/parallel_2d.h" #include "source_basis/module_ao/parallel_orbitals.h" diff --git a/source/source_lcao/module_ri/module_exx_symmetry/symmetry_rotation_R.hpp b/source/source_lcao/module_ri/module_exx_symmetry/symmetry_rotation_R.hpp index d8cb6d0e3a..2fe48a61fb 100644 --- a/source/source_lcao/module_ri/module_exx_symmetry/symmetry_rotation_R.hpp +++ b/source/source_lcao/module_ri/module_exx_symmetry/symmetry_rotation_R.hpp @@ -1,6 +1,6 @@ #include "symmetry_rotation.h" #include "source_lcao/module_ri/RI_Util.h" -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "source_base/timer.h" #include #include diff --git a/source/source_lcao/module_ri/module_exx_symmetry/symmetry_rotation_R_hcontainer.hpp b/source/source_lcao/module_ri/module_exx_symmetry/symmetry_rotation_R_hcontainer.hpp index 98623d359a..c298f76a45 100644 --- a/source/source_lcao/module_ri/module_exx_symmetry/symmetry_rotation_R_hcontainer.hpp +++ b/source/source_lcao/module_ri/module_exx_symmetry/symmetry_rotation_R_hcontainer.hpp @@ -1,5 +1,5 @@ #include "symmetry_rotation.h" -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "source_base/parallel_reduce.h" namespace ModuleSymmetry { diff --git a/source/source_md/test/CMakeLists.txt b/source/source_md/test/CMakeLists.txt index 81e7bd972b..dee30a6ab7 100644 --- a/source/source_md/test/CMakeLists.txt +++ b/source/source_md/test/CMakeLists.txt @@ -22,9 +22,9 @@ list(APPEND depend_files ../../source_base/matrix3.cpp ../../source_base/matrix.cpp ../../source_base/timer.cpp - ../../source_base/blas_connector_base.cpp - ../../source_base/blas_connector_matrix.cpp - ../../source_base/blas_connector_vector.cpp + ../../source_base/module_external/blas_connector_base.cpp + ../../source_base/module_external/blas_connector_matrix.cpp + ../../source_base/module_external/blas_connector_vector.cpp ../../source_base/memory.cpp ../../source_base/global_variable.cpp ../../source_base/global_function.cpp diff --git a/source/source_pw/module_pwdft/hamilt_pw.cpp b/source/source_pw/module_pwdft/hamilt_pw.cpp index eedd0e43bf..57854d256c 100644 --- a/source/source_pw/module_pwdft/hamilt_pw.cpp +++ b/source/source_pw/module_pwdft/hamilt_pw.cpp @@ -1,7 +1,7 @@ #include "hamilt_pw.h" #include "source_io/module_parameter/parameter.h" -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "source_base/global_function.h" #include "source_base/global_variable.h" #include "source_pw/module_pwdft/global.h" diff --git a/source/source_pw/module_pwdft/onsite_projector.cpp b/source/source_pw/module_pwdft/onsite_projector.cpp index fd7a309f1c..49df42e08b 100644 --- a/source/source_pw/module_pwdft/onsite_projector.cpp +++ b/source/source_pw/module_pwdft/onsite_projector.cpp @@ -7,7 +7,7 @@ #include "source_pw/module_pwdft/onsite_projector.h" #include "source_base/projgen.h" -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "source_base/kernels/math_kernel_op.h" #ifdef __MPI #include "source_base/parallel_reduce.h" diff --git a/source/source_pw/module_pwdft/operator_pw/nonlocal_pw.cpp b/source/source_pw/module_pwdft/operator_pw/nonlocal_pw.cpp index 8df377db8d..eb6c2e839c 100644 --- a/source/source_pw/module_pwdft/operator_pw/nonlocal_pw.cpp +++ b/source/source_pw/module_pwdft/operator_pw/nonlocal_pw.cpp @@ -1,7 +1,7 @@ #include "nonlocal_pw.h" #include "source_io/module_parameter/parameter.h" -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "source_base/timer.h" #include "source_base/parallel_reduce.h" #include "source_base/tool_quit.h" diff --git a/source/source_pw/module_pwdft/operator_pw/onsite_proj_pw.cpp b/source/source_pw/module_pwdft/operator_pw/onsite_proj_pw.cpp index 8933ac9b4e..2ec2e6f09f 100644 --- a/source/source_pw/module_pwdft/operator_pw/onsite_proj_pw.cpp +++ b/source/source_pw/module_pwdft/operator_pw/onsite_proj_pw.cpp @@ -1,6 +1,6 @@ #include "onsite_proj_pw.h" -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "source_base/timer.h" #include "source_base/parallel_reduce.h" #include "source_base/tool_quit.h" diff --git a/source/source_pw/module_pwdft/operator_pw/op_exx_pw.h b/source/source_pw/module_pwdft/operator_pw/op_exx_pw.h index b5da2f8355..72b0a209ae 100644 --- a/source/source_pw/module_pwdft/operator_pw/op_exx_pw.h +++ b/source/source_pw/module_pwdft/operator_pw/op_exx_pw.h @@ -2,7 +2,7 @@ #define OPEXXPW_H #include "operator_pw.h" -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "source_base/kernels/math_kernel_op.h" #include "source_base/macros.h" #include "source_base/matrix.h" diff --git a/source/source_pw/module_pwdft/test/CMakeLists.txt b/source/source_pw/module_pwdft/test/CMakeLists.txt index c30581b2ee..32009ba9e7 100644 --- a/source/source_pw/module_pwdft/test/CMakeLists.txt +++ b/source/source_pw/module_pwdft/test/CMakeLists.txt @@ -15,7 +15,7 @@ AddTest( ../../../source_base/global_file.cpp ../../../source_base/memory.cpp ../../../source_base/timer.cpp - ../../../source_base/blas_connector_base.cpp ../../../source_base/blas_connector_vector.cpp ../../../source_base/blas_connector_matrix.cpp + ../../../source_base/module_external/blas_connector_base.cpp ../../../source_base/module_external/blas_connector_vector.cpp ../../../source_base/module_external/blas_connector_matrix.cpp ../../../source_base/parallel_global.cpp ../../../source_base/parallel_comm.cpp ../../../source_base/parallel_common.cpp diff --git a/source/source_pw/module_stodft/sto_che.cpp b/source/source_pw/module_stodft/sto_che.cpp index 06a591c2ca..858d5cf820 100644 --- a/source/source_pw/module_stodft/sto_che.cpp +++ b/source/source_pw/module_stodft/sto_che.cpp @@ -1,5 +1,5 @@ #include "sto_che.h" -#include "source_base/blas_connector.h" +#include "source_base/module_external/blas_connector.h" #include "source_base/module_device/device.h" #include "source_base/kernels/math_kernel_op.h" #include "source_base/module_container/ATen/kernels/blas.h" diff --git a/source/source_relax/test/CMakeLists.txt b/source/source_relax/test/CMakeLists.txt index 5f4364339d..5f8a600cc6 100644 --- a/source/source_relax/test/CMakeLists.txt +++ b/source/source_relax/test/CMakeLists.txt @@ -18,7 +18,7 @@ AddTest( ../../source_base/matrix3.cpp ../../source_base/intarray.cpp ../../source_base/tool_title.cpp ../../source_base/global_function.cpp ../../source_base/complexmatrix.cpp ../../source_base/matrix.cpp ../../source_base/complexarray.cpp ../../source_base/tool_quit.cpp ../../source_base/realarray.cpp - ../../source_base/blas_connector_base.cpp ../../source_base/blas_connector_vector.cpp ../../source_base/blas_connector_matrix.cpp + ../../source_base/module_external/blas_connector_base.cpp ../../source_base/module_external/blas_connector_vector.cpp ../../source_base/module_external/blas_connector_matrix.cpp ../../source_cell/update_cell.cpp ../../source_cell/print_cell.cpp ../../source_cell/bcast_cell.cpp ../../source_io/output.cpp LIBS parameter ${math_libs} ) From b212e8e9559b1889e819003d988dfbfeeb99371c Mon Sep 17 00:00:00 2001 From: Critsium-xy Date: Tue, 15 Jul 2025 14:00:29 +0800 Subject: [PATCH 04/10] Fix header use --- source/source_base/complexmatrix.cpp | 2 +- source/source_base/global_function.h | 2 +- source/source_base/global_function_ddotreal.cpp | 2 +- source/source_base/gram_schmidt_orth-inl.h | 2 +- source/source_base/math_chebyshev.cpp | 2 +- source/source_base/matrix.cpp | 2 +- 6 files changed, 6 insertions(+), 6 deletions(-) diff --git a/source/source_base/complexmatrix.cpp b/source/source_base/complexmatrix.cpp index f4f2806366..7c5f9a6453 100644 --- a/source/source_base/complexmatrix.cpp +++ b/source/source_base/complexmatrix.cpp @@ -7,7 +7,7 @@ #ifdef __NORMAL #else -#include "blas_connector.h" +#include "module_external/blas_connector.h" #endif namespace ModuleBase diff --git a/source/source_base/global_function.h b/source/source_base/global_function.h index 0b388f5816..7981fb79bd 100644 --- a/source/source_base/global_function.h +++ b/source/source_base/global_function.h @@ -1,7 +1,7 @@ #ifndef GLOBAL_FUNCTION_H #define GLOBAL_FUNCTION_H -#include "blas_connector.h" +#include "module_external/blas_connector.h" #include "global_function-func_each_2.h" // Peize Lin add 2016-09-07 #include "global_variable.h" #include "tool_check.h" // mohan add 2021-05-08 diff --git a/source/source_base/global_function_ddotreal.cpp b/source/source_base/global_function_ddotreal.cpp index 5f2c20f79a..b38dabd1de 100644 --- a/source/source_base/global_function_ddotreal.cpp +++ b/source/source_base/global_function_ddotreal.cpp @@ -1,4 +1,4 @@ -#include "blas_connector.h" +#include "module_external/blas_connector.h" #include "global_function.h" #include "source_base/parallel_reduce.h" diff --git a/source/source_base/gram_schmidt_orth-inl.h b/source/source_base/gram_schmidt_orth-inl.h index c3a7903194..809f9fbb39 100644 --- a/source/source_base/gram_schmidt_orth-inl.h +++ b/source/source_base/gram_schmidt_orth-inl.h @@ -9,7 +9,7 @@ #include "gram_schmidt_orth.h" #include "mathzone.h" -#include "blas_connector.h" +#include "module_external/blas_connector.h" #include "math_integral.h" // mohan add 2021-04-03 namespace ModuleBase { diff --git a/source/source_base/math_chebyshev.cpp b/source/source_base/math_chebyshev.cpp index b54d4deefe..aaa0e82b74 100644 --- a/source/source_base/math_chebyshev.cpp +++ b/source/source_base/math_chebyshev.cpp @@ -1,6 +1,6 @@ #include "math_chebyshev.h" -#include "blas_connector.h" +#include "module_external/blas_connector.h" #include "constants.h" #include "global_function.h" #include "source_base/module_container/ATen/kernels/blas.h" diff --git a/source/source_base/matrix.cpp b/source/source_base/matrix.cpp index 73945c0b6f..7d58a7c867 100644 --- a/source/source_base/matrix.cpp +++ b/source/source_base/matrix.cpp @@ -14,7 +14,7 @@ #ifdef __NORMAL #else -#include "blas_connector.h" +#include "module_external/blas_connector.h" #endif //********************************************************* From c579bb7b2f1614ec301abb0919d800631f380be3 Mon Sep 17 00:00:00 2001 From: Critsium-xy Date: Tue, 15 Jul 2025 14:05:26 +0800 Subject: [PATCH 05/10] Fix internal header use --- source/source_base/module_external/blas_connector.h | 2 +- source/source_base/module_external/blas_connector_base.cpp | 2 +- source/source_base/module_external/blas_connector_matrix.cpp | 2 +- source/source_base/module_external/blas_connector_vector.cpp | 2 +- 4 files changed, 4 insertions(+), 4 deletions(-) diff --git a/source/source_base/module_external/blas_connector.h b/source/source_base/module_external/blas_connector.h index 04e59b5116..921f94ddb9 100644 --- a/source/source_base/module_external/blas_connector.h +++ b/source/source_base/module_external/blas_connector.h @@ -3,7 +3,7 @@ #include #include "source_base/module_device/types.h" -#include "macros.h" +#include "../macros.h" // These still need to be linked in the header file // Because quite a lot of code will directly use the original cblas kernels. diff --git a/source/source_base/module_external/blas_connector_base.cpp b/source/source_base/module_external/blas_connector_base.cpp index 501b310ff3..4591f22095 100644 --- a/source/source_base/module_external/blas_connector_base.cpp +++ b/source/source_base/module_external/blas_connector_base.cpp @@ -1,5 +1,5 @@ #include "blas_connector.h" -#include "macros.h" +#include "../macros.h" #ifdef __CUDA #include diff --git a/source/source_base/module_external/blas_connector_matrix.cpp b/source/source_base/module_external/blas_connector_matrix.cpp index f679d36dc0..de1e839ad0 100644 --- a/source/source_base/module_external/blas_connector_matrix.cpp +++ b/source/source_base/module_external/blas_connector_matrix.cpp @@ -1,5 +1,5 @@ #include "blas_connector.h" -#include "macros.h" +#include "../macros.h" #ifdef __DSP #include "source_base/kernels/dsp/dsp_connector.h" diff --git a/source/source_base/module_external/blas_connector_vector.cpp b/source/source_base/module_external/blas_connector_vector.cpp index 1e356f4ecf..b5e0972946 100644 --- a/source/source_base/module_external/blas_connector_vector.cpp +++ b/source/source_base/module_external/blas_connector_vector.cpp @@ -1,5 +1,5 @@ #include "blas_connector.h" -#include "macros.h" +#include "../macros.h" #ifdef __DSP #include "source_base/kernels/dsp/dsp_connector.h" From 36932246a1243ad2107707cd6185bcdefae6ff23 Mon Sep 17 00:00:00 2001 From: Critsium-xy Date: Tue, 15 Jul 2025 14:09:04 +0800 Subject: [PATCH 06/10] =?UTF-8?q?A=20fierce=20battle=20with=20Makefile?= =?UTF-8?q?=F0=9F=98=A1?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- source/Makefile.Objects | 1 + 1 file changed, 1 insertion(+) diff --git a/source/Makefile.Objects b/source/Makefile.Objects index 1de0b940ba..2a3d6fa918 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -20,6 +20,7 @@ VPATH=./src_global:\ ./source_cell:\ ./source_base:\ ./source_base/kernels:\ +./source_base/module_external:\ ./source_base/module_container/base/core:\ ./source_base/module_container/ATen/core:\ ./source_base/module_container/ATen/kernels:\ From cbf3cc4d3a75effad411b232849dd0cf145c9457 Mon Sep 17 00:00:00 2001 From: Critsium-xy Date: Tue, 15 Jul 2025 15:21:29 +0800 Subject: [PATCH 07/10] Move blacs_connector.h to module_external --- source/source_base/{ => module_external}/blacs_connector.h | 0 source/source_base/parallel_2d.h | 2 +- source/source_base/test_parallel/blacs_connector_test.cpp | 2 +- source/source_basis/module_ao/parallel_orbitals.cpp | 2 +- source/source_esolver/esolver.cpp | 2 +- source/source_hsolver/diago_cusolver.cpp | 2 +- source/source_hsolver/diago_elpa.cpp | 2 +- source/source_hsolver/diago_elpa_native.cpp | 2 +- source/source_hsolver/diago_pxxxgvx.cpp | 2 +- source/source_hsolver/module_genelpa/utils.cpp | 2 +- source/source_hsolver/test/diago_elpa_utils.h | 2 +- source/source_lcao/module_gint/temp_gint/gint_common.cpp | 2 +- source/source_lcao/module_operator_lcao/op_exx_lcao.cpp | 2 +- source/source_lcao/module_rt/test/tddft_test.cpp | 2 +- 14 files changed, 13 insertions(+), 13 deletions(-) rename source/source_base/{ => module_external}/blacs_connector.h (100%) diff --git a/source/source_base/blacs_connector.h b/source/source_base/module_external/blacs_connector.h similarity index 100% rename from source/source_base/blacs_connector.h rename to source/source_base/module_external/blacs_connector.h diff --git a/source/source_base/parallel_2d.h b/source/source_base/parallel_2d.h index 4115c4df3e..ea027e58d0 100644 --- a/source/source_base/parallel_2d.h +++ b/source/source_base/parallel_2d.h @@ -4,7 +4,7 @@ #include #include -#include "source_base/blacs_connector.h" +#include "source_base/module_external/blacs_connector.h" /// @brief This class packs the basic information of /// 2D-block-cyclic parallel distribution of an arbitrary matrix. diff --git a/source/source_base/test_parallel/blacs_connector_test.cpp b/source/source_base/test_parallel/blacs_connector_test.cpp index 59fd348fc9..4e92bfd44d 100644 --- a/source/source_base/test_parallel/blacs_connector_test.cpp +++ b/source/source_base/test_parallel/blacs_connector_test.cpp @@ -1,6 +1,6 @@ #ifdef __MPI -#include "../blacs_connector.h" +#include "../module_external/blacs_connector.h" #include #include "gtest/gtest.h" diff --git a/source/source_basis/module_ao/parallel_orbitals.cpp b/source/source_basis/module_ao/parallel_orbitals.cpp index 985c769565..f5bee0d868 100644 --- a/source/source_basis/module_ao/parallel_orbitals.cpp +++ b/source/source_basis/module_ao/parallel_orbitals.cpp @@ -1,6 +1,6 @@ #include "parallel_orbitals.h" -#include "source_base/blacs_connector.h" +#include "source_base/module_external/blacs_connector.h" #include "source_base/scalapack_connector.h" #include "source_base/global_function.h" diff --git a/source/source_esolver/esolver.cpp b/source/source_esolver/esolver.cpp index 754919779c..0fd1e524fa 100644 --- a/source/source_esolver/esolver.cpp +++ b/source/source_esolver/esolver.cpp @@ -13,7 +13,7 @@ #include "source_lcao/module_lr/esolver_lrtd_lcao.h" extern "C" { -#include "source_base/blacs_connector.h" +#include "source_base/module_external/blacs_connector.h" } #endif #include "esolver_dp.h" diff --git a/source/source_hsolver/diago_cusolver.cpp b/source/source_hsolver/diago_cusolver.cpp index 88f47ffe86..7858d2c888 100644 --- a/source/source_hsolver/diago_cusolver.cpp +++ b/source/source_hsolver/diago_cusolver.cpp @@ -1,6 +1,6 @@ #include "diago_cusolver.h" -#include "source_base/blacs_connector.h" +#include "source_base/module_external/blacs_connector.h" #include "source_base/global_variable.h" #include "source_base/scalapack_connector.h" #include "source_base/timer.h" diff --git a/source/source_hsolver/diago_elpa.cpp b/source/source_hsolver/diago_elpa.cpp index a25d9e8418..23aaca0f9c 100644 --- a/source/source_hsolver/diago_elpa.cpp +++ b/source/source_hsolver/diago_elpa.cpp @@ -2,7 +2,7 @@ #include "source_io/module_parameter/parameter.h" #include "module_genelpa/elpa_solver.h" -#include "source_base/blacs_connector.h" +#include "source_base/module_external/blacs_connector.h" #include "source_base/global_variable.h" #include "source_base/lapack_connector.h" #include "source_base/scalapack_connector.h" diff --git a/source/source_hsolver/diago_elpa_native.cpp b/source/source_hsolver/diago_elpa_native.cpp index c44055035a..5b70891c8d 100644 --- a/source/source_hsolver/diago_elpa_native.cpp +++ b/source/source_hsolver/diago_elpa_native.cpp @@ -1,6 +1,6 @@ #include "diago_elpa_native.h" -#include "source_base/blacs_connector.h" +#include "source_base/module_external/blacs_connector.h" #include "source_base/global_variable.h" #include "source_io/module_parameter/parameter.h" #include "source_base/lapack_connector.h" diff --git a/source/source_hsolver/diago_pxxxgvx.cpp b/source/source_hsolver/diago_pxxxgvx.cpp index 14c1b60455..28b384e1c1 100644 --- a/source/source_hsolver/diago_pxxxgvx.cpp +++ b/source/source_hsolver/diago_pxxxgvx.cpp @@ -1,6 +1,6 @@ #include "diago_pxxxgvx.h" -#include "source_base/blacs_connector.h" +#include "source_base/module_external/blacs_connector.h" #include "source_base/scalapack_connector.h" #include diff --git a/source/source_hsolver/module_genelpa/utils.cpp b/source/source_hsolver/module_genelpa/utils.cpp index e42eab2d5a..2a6a8727b6 100644 --- a/source/source_hsolver/module_genelpa/utils.cpp +++ b/source/source_hsolver/module_genelpa/utils.cpp @@ -1,6 +1,6 @@ #include "utils.h" -#include "source_base/blacs_connector.h" +#include "source_base/module_external/blacs_connector.h" #include "source_base/scalapack_connector.h" #include diff --git a/source/source_hsolver/test/diago_elpa_utils.h b/source/source_hsolver/test/diago_elpa_utils.h index 01ca271cde..53b6b22667 100644 --- a/source/source_hsolver/test/diago_elpa_utils.h +++ b/source/source_hsolver/test/diago_elpa_utils.h @@ -1,4 +1,4 @@ -#include "source_base/blacs_connector.h" +#include "source_base/module_external/blacs_connector.h" #include "source_base/lapack_connector.h" #include "source_base/scalapack_connector.h" #include "mpi.h" diff --git a/source/source_lcao/module_gint/temp_gint/gint_common.cpp b/source/source_lcao/module_gint/temp_gint/gint_common.cpp index 19da8e3089..fc3248ad93 100644 --- a/source/source_lcao/module_gint/temp_gint/gint_common.cpp +++ b/source/source_lcao/module_gint/temp_gint/gint_common.cpp @@ -4,7 +4,7 @@ #include "source_io/module_parameter/parameter.h" #ifdef __MPI -#include "source_base/blacs_connector.h" +#include "source_base/module_external/blacs_connector.h" #include #endif diff --git a/source/source_lcao/module_operator_lcao/op_exx_lcao.cpp b/source/source_lcao/module_operator_lcao/op_exx_lcao.cpp index aab8a9b822..62eb7fe256 100644 --- a/source/source_lcao/module_operator_lcao/op_exx_lcao.cpp +++ b/source/source_lcao/module_operator_lcao/op_exx_lcao.cpp @@ -1,6 +1,6 @@ #ifdef __EXX #include "op_exx_lcao.h" -#include "source_base/blacs_connector.h" +#include "source_base/module_external/blacs_connector.h" namespace hamilt { diff --git a/source/source_lcao/module_rt/test/tddft_test.cpp b/source/source_lcao/module_rt/test/tddft_test.cpp index 5c6ef1aae4..b1bb924406 100644 --- a/source/source_lcao/module_rt/test/tddft_test.cpp +++ b/source/source_lcao/module_rt/test/tddft_test.cpp @@ -3,7 +3,7 @@ #include #include -#include "source_base/blacs_connector.h" +#include "source_base/module_external/blacs_connector.h" #include "source_base/scalapack_connector.h" #include "source_basis/module_ao/parallel_orbitals.h" From 405c12fda2732ea101d98461b9d77a5faea9dd2a Mon Sep 17 00:00:00 2001 From: Critsium-xy Date: Wed, 16 Jul 2025 08:57:03 +0800 Subject: [PATCH 08/10] Move lapack_connector.h and lapack_wrapper.h to module_external --- source/source_base/gather_math_lib_info.cpp | 2 +- source/source_base/inverse_matrix.cpp | 2 +- source/source_base/{ => module_external}/lapack_connector.h | 0 source/source_base/{ => module_external}/lapack_wrapper.h | 0 source/source_base/module_grid/batch.cpp | 2 +- source/source_base/module_mixing/broyden_mixing.cpp | 2 +- source/source_base/module_mixing/pulay_mixing.cpp | 2 +- source/source_base/test/lapack_connector_test.cpp | 2 +- source/source_esolver/esolver_ks_lcao_tddft.cpp | 2 +- source/source_estate/module_dm/cal_edm_tddft.cpp | 2 +- source/source_hsolver/diago_elpa.cpp | 2 +- source/source_hsolver/diago_elpa_native.cpp | 2 +- source/source_hsolver/diago_iter_assist.cpp | 2 +- source/source_hsolver/diago_lapack.cpp | 2 +- source/source_hsolver/kernels/dngvd_op.h | 2 +- source/source_hsolver/kernels/test/math_dngvd_test.cpp | 2 +- source/source_hsolver/module_pexsi/simple_pexsi.cpp | 2 +- source/source_hsolver/test/diago_bpcg_test.cpp | 2 +- source/source_hsolver/test/diago_cg_float_test.cpp | 2 +- source/source_hsolver/test/diago_cg_real_test.cpp | 2 +- source/source_hsolver/test/diago_cg_test.cpp | 2 +- source/source_hsolver/test/diago_david_float_test.cpp | 2 +- source/source_hsolver/test/diago_david_real_test.cpp | 2 +- source/source_hsolver/test/diago_david_test.cpp | 2 +- source/source_hsolver/test/diago_elpa_utils.h | 2 +- source/source_hsolver/test/diago_lapack_test.cpp | 2 +- source/source_hsolver/test/diago_mock.h | 2 +- source/source_io/numerical_descriptor.cpp | 2 +- source/source_io/to_wannier90.h | 2 +- source/source_io/to_wannier90_lcao.h | 2 +- source/source_io/to_wannier90_lcao_in_pw.h | 2 +- source/source_io/to_wannier90_pw.h | 2 +- source/source_io/unk_overlap_pw.h | 2 +- source/source_lcao/module_lr/utils/lr_util.cpp | 2 +- source/source_lcao/module_ri/ABFs_Construct-PCA.cpp | 2 +- source/source_lcao/module_ri/Inverse_Matrix.hpp | 2 +- source/source_lcao/module_ri/exx_lip.hpp | 2 +- source/source_lcao/module_rt/band_energy.cpp | 2 +- source/source_lcao/module_rt/evolve_psi.cpp | 2 +- source/source_lcao/module_rt/middle_hamilt.cpp | 2 +- source/source_lcao/module_rt/norm_psi.cpp | 2 +- source/source_lcao/module_rt/propagator.cpp | 2 +- source/source_lcao/module_rt/propagator_cn2.cpp | 2 +- source/source_lcao/module_rt/propagator_etrs.cpp | 2 +- source/source_lcao/module_rt/propagator_taylor.cpp | 2 +- source/source_lcao/module_rt/solve_propagation.cpp | 2 +- source/source_lcao/module_rt/upsi.cpp | 2 +- source/source_relax/bfgs.h | 2 +- source/source_relax/lbfgs.h | 2 +- .../backup_old_version/1_Source/src_spillage/common.h | 2 +- tools/SIAB/SimulatedAnnealing/source/src_spillage/common.h | 2 +- 51 files changed, 49 insertions(+), 49 deletions(-) rename source/source_base/{ => module_external}/lapack_connector.h (100%) rename source/source_base/{ => module_external}/lapack_wrapper.h (100%) diff --git a/source/source_base/gather_math_lib_info.cpp b/source/source_base/gather_math_lib_info.cpp index 015c0146c1..825aaa3163 100644 --- a/source/source_base/gather_math_lib_info.cpp +++ b/source/source_base/gather_math_lib_info.cpp @@ -9,7 +9,7 @@ Results will output to OUT/math_info.log, see ModuleBase::Global_File::make_dir_ #include #undef GATHER_INFO #include "source_base/module_external/blas_connector.h" -#include "source_base/lapack_connector.h" +#include "source_base/module_external/lapack_connector.h" #include diff --git a/source/source_base/inverse_matrix.cpp b/source/source_base/inverse_matrix.cpp index 4e3128f378..2fb130759c 100644 --- a/source/source_base/inverse_matrix.cpp +++ b/source/source_base/inverse_matrix.cpp @@ -1,6 +1,6 @@ #include "inverse_matrix.h" #include "tool_quit.h" -#include "lapack_connector.h" +#include "module_external/lapack_connector.h" #include "timer.h" #include "complexmatrix.h" diff --git a/source/source_base/lapack_connector.h b/source/source_base/module_external/lapack_connector.h similarity index 100% rename from source/source_base/lapack_connector.h rename to source/source_base/module_external/lapack_connector.h diff --git a/source/source_base/lapack_wrapper.h b/source/source_base/module_external/lapack_wrapper.h similarity index 100% rename from source/source_base/lapack_wrapper.h rename to source/source_base/module_external/lapack_wrapper.h diff --git a/source/source_base/module_grid/batch.cpp b/source/source_base/module_grid/batch.cpp index bc4214cc3a..b11c22e4ce 100644 --- a/source/source_base/module_grid/batch.cpp +++ b/source/source_base/module_grid/batch.cpp @@ -5,7 +5,7 @@ #include #include "source_base/module_external/blas_connector.h" -#include "source_base/lapack_connector.h" +#include "source_base/module_external/lapack_connector.h" namespace { diff --git a/source/source_base/module_mixing/broyden_mixing.cpp b/source/source_base/module_mixing/broyden_mixing.cpp index 71f82e3cbd..c5f8e5e025 100644 --- a/source/source_base/module_mixing/broyden_mixing.cpp +++ b/source/source_base/module_mixing/broyden_mixing.cpp @@ -1,6 +1,6 @@ #include "broyden_mixing.h" -#include "source_base/lapack_connector.h" +#include "source_base/module_external/lapack_connector.h" #include "source_base/memory.h" #include "source_base/module_container/base/third_party/blas.h" #include "source_base/timer.h" diff --git a/source/source_base/module_mixing/pulay_mixing.cpp b/source/source_base/module_mixing/pulay_mixing.cpp index 5caa6b7299..c283a5c2e7 100644 --- a/source/source_base/module_mixing/pulay_mixing.cpp +++ b/source/source_base/module_mixing/pulay_mixing.cpp @@ -1,6 +1,6 @@ #include "pulay_mixing.h" -#include "source_base/lapack_connector.h" +#include "source_base/module_external/lapack_connector.h" #include "source_base/memory.h" #include "source_base/timer.h" #include "source_base/tool_title.h" diff --git a/source/source_base/test/lapack_connector_test.cpp b/source/source_base/test/lapack_connector_test.cpp index b46cfa214b..70e00f82e4 100644 --- a/source/source_base/test/lapack_connector_test.cpp +++ b/source/source_base/test/lapack_connector_test.cpp @@ -1,4 +1,4 @@ -#include "../lapack_connector.h" +#include "../module_external/lapack_connector.h" #include #include diff --git a/source/source_esolver/esolver_ks_lcao_tddft.cpp b/source/source_esolver/esolver_ks_lcao_tddft.cpp index 8bb5b3d0a3..87898790ed 100644 --- a/source/source_esolver/esolver_ks_lcao_tddft.cpp +++ b/source/source_esolver/esolver_ks_lcao_tddft.cpp @@ -12,7 +12,7 @@ //--------------temporary---------------------------- #include "source_base/module_external/blas_connector.h" #include "source_base/global_function.h" -#include "source_base/lapack_connector.h" +#include "source_base/module_external/lapack_connector.h" #include "source_base/scalapack_connector.h" #include "source_estate/module_charge/symmetry_rho.h" #include "source_estate/module_dm/cal_dm_psi.h" diff --git a/source/source_estate/module_dm/cal_edm_tddft.cpp b/source/source_estate/module_dm/cal_edm_tddft.cpp index f30c88b8fa..7e42a044a4 100644 --- a/source/source_estate/module_dm/cal_edm_tddft.cpp +++ b/source/source_estate/module_dm/cal_edm_tddft.cpp @@ -1,6 +1,6 @@ #include "cal_edm_tddft.h" -#include "source_base/lapack_connector.h" +#include "source_base/module_external/lapack_connector.h" #include "source_base/scalapack_connector.h" namespace elecstate { diff --git a/source/source_hsolver/diago_elpa.cpp b/source/source_hsolver/diago_elpa.cpp index 23aaca0f9c..e31f4cc571 100644 --- a/source/source_hsolver/diago_elpa.cpp +++ b/source/source_hsolver/diago_elpa.cpp @@ -4,7 +4,7 @@ #include "module_genelpa/elpa_solver.h" #include "source_base/module_external/blacs_connector.h" #include "source_base/global_variable.h" -#include "source_base/lapack_connector.h" +#include "source_base/module_external/lapack_connector.h" #include "source_base/scalapack_connector.h" #include "source_base/timer.h" #include "source_base/tool_quit.h" diff --git a/source/source_hsolver/diago_elpa_native.cpp b/source/source_hsolver/diago_elpa_native.cpp index 5b70891c8d..98f34bcff8 100644 --- a/source/source_hsolver/diago_elpa_native.cpp +++ b/source/source_hsolver/diago_elpa_native.cpp @@ -3,7 +3,7 @@ #include "source_base/module_external/blacs_connector.h" #include "source_base/global_variable.h" #include "source_io/module_parameter/parameter.h" -#include "source_base/lapack_connector.h" +#include "source_base/module_external/lapack_connector.h" #include "source_base/scalapack_connector.h" #include "source_base/timer.h" #include "source_base/tool_quit.h" diff --git a/source/source_hsolver/diago_iter_assist.cpp b/source/source_hsolver/diago_iter_assist.cpp index 03357d6824..49bc307324 100644 --- a/source/source_hsolver/diago_iter_assist.cpp +++ b/source/source_hsolver/diago_iter_assist.cpp @@ -4,7 +4,7 @@ #include "source_base/complexmatrix.h" #include "source_base/constants.h" #include "source_base/global_variable.h" -#include "source_base/lapack_connector.h" +#include "source_base/module_external/lapack_connector.h" #include "source_base/module_device/device.h" #include "source_base/parallel_reduce.h" #include "source_base/timer.h" diff --git a/source/source_hsolver/diago_lapack.cpp b/source/source_hsolver/diago_lapack.cpp index cd3e82bf6a..90018c288d 100644 --- a/source/source_hsolver/diago_lapack.cpp +++ b/source/source_hsolver/diago_lapack.cpp @@ -5,7 +5,7 @@ #include "diago_lapack.h" #include "source_base/global_variable.h" -#include "source_base/lapack_connector.h" +#include "source_base/module_external/lapack_connector.h" #include "source_base/timer.h" #include "source_base/tool_quit.h" #include "source_pw/module_pwdft/global.h" diff --git a/source/source_hsolver/kernels/dngvd_op.h b/source/source_hsolver/kernels/dngvd_op.h index 45468dc172..c48cd576b5 100644 --- a/source/source_hsolver/kernels/dngvd_op.h +++ b/source/source_hsolver/kernels/dngvd_op.h @@ -4,7 +4,7 @@ #define MODULE_HSOLVER_DNGVD_H #include "source_base/macros.h" -#include "source_base/lapack_wrapper.h" +#include "source_base/module_external/lapack_wrapper.h" #include "source_base/parallel_reduce.h" #include "source_base/module_device/types.h" diff --git a/source/source_hsolver/kernels/test/math_dngvd_test.cpp b/source/source_hsolver/kernels/test/math_dngvd_test.cpp index 554f5c05a3..d485da81ee 100644 --- a/source/source_hsolver/kernels/test/math_dngvd_test.cpp +++ b/source/source_hsolver/kernels/test/math_dngvd_test.cpp @@ -1,5 +1,5 @@ #include "source_base/complexmatrix.h" -#include "source_base/lapack_connector.h" +#include "source_base/module_external/lapack_connector.h" #include "source_base/module_device/memory_op.h" #include "source_hsolver/kernels/dngvd_op.h" #include "source_base/kernels/math_kernel_op.h" diff --git a/source/source_hsolver/module_pexsi/simple_pexsi.cpp b/source/source_hsolver/module_pexsi/simple_pexsi.cpp index 063ecd6434..edf000ecae 100644 --- a/source/source_hsolver/module_pexsi/simple_pexsi.cpp +++ b/source/source_hsolver/module_pexsi/simple_pexsi.cpp @@ -17,7 +17,7 @@ #include "dist_bcd_matrix.h" #include "dist_ccs_matrix.h" #include "dist_matrix_transformer.h" -#include "source_base/lapack_connector.h" +#include "source_base/module_external/lapack_connector.h" #include "source_base/timer.h" #include "source_base/tool_quit.h" #include "source_base/global_variable.h" diff --git a/source/source_hsolver/test/diago_bpcg_test.cpp b/source/source_hsolver/test/diago_bpcg_test.cpp index 0c6839aa4e..93e1147ccf 100644 --- a/source/source_hsolver/test/diago_bpcg_test.cpp +++ b/source/source_hsolver/test/diago_bpcg_test.cpp @@ -1,5 +1,5 @@ #include "source_base/inverse_matrix.h" -#include "source_base/lapack_connector.h" +#include "source_base/module_external/lapack_connector.h" #include "source_pw/module_pwdft/structure_factor.h" #include "source_psi/psi.h" #include "source_hamilt/hamilt.h" diff --git a/source/source_hsolver/test/diago_cg_float_test.cpp b/source/source_hsolver/test/diago_cg_float_test.cpp index 7de91d16ee..60d9a34313 100644 --- a/source/source_hsolver/test/diago_cg_float_test.cpp +++ b/source/source_hsolver/test/diago_cg_float_test.cpp @@ -3,7 +3,7 @@ #include "source_io/module_parameter/parameter.h" #undef private #include "source_base/inverse_matrix.h" -#include "source_base/lapack_connector.h" +#include "source_base/module_external/lapack_connector.h" #include "source_pw/module_pwdft/structure_factor.h" #include "source_psi/psi.h" #include "source_hamilt/hamilt.h" diff --git a/source/source_hsolver/test/diago_cg_real_test.cpp b/source/source_hsolver/test/diago_cg_real_test.cpp index cd332825a5..48e0793fa2 100644 --- a/source/source_hsolver/test/diago_cg_real_test.cpp +++ b/source/source_hsolver/test/diago_cg_real_test.cpp @@ -3,7 +3,7 @@ #include "source_io/module_parameter/parameter.h" #undef private #include "source_base/inverse_matrix.h" -#include "source_base/lapack_connector.h" +#include "source_base/module_external/lapack_connector.h" #include "source_pw/module_pwdft/structure_factor.h" #include "source_psi/psi.h" #include "source_hamilt/hamilt.h" diff --git a/source/source_hsolver/test/diago_cg_test.cpp b/source/source_hsolver/test/diago_cg_test.cpp index bc7e548372..20b115d058 100644 --- a/source/source_hsolver/test/diago_cg_test.cpp +++ b/source/source_hsolver/test/diago_cg_test.cpp @@ -3,7 +3,7 @@ #include "source_io/module_parameter/parameter.h" #undef private #include "source_base/inverse_matrix.h" -#include "source_base/lapack_connector.h" +#include "source_base/module_external/lapack_connector.h" #include "source_pw/module_pwdft/structure_factor.h" #include "source_psi/psi.h" #include "source_hamilt/hamilt.h" diff --git a/source/source_hsolver/test/diago_david_float_test.cpp b/source/source_hsolver/test/diago_david_float_test.cpp index 1a6ab621ea..f907f939e4 100644 --- a/source/source_hsolver/test/diago_david_float_test.cpp +++ b/source/source_hsolver/test/diago_david_float_test.cpp @@ -5,7 +5,7 @@ #include "source_psi/psi.h" #include"gtest/gtest.h" #include "source_base/inverse_matrix.h" -#include "source_base/lapack_connector.h" +#include "source_base/module_external/lapack_connector.h" #include "source_basis/module_pw/test/test_tool.h" #include"mpi.h" diff --git a/source/source_hsolver/test/diago_david_real_test.cpp b/source/source_hsolver/test/diago_david_real_test.cpp index bc0f760c2d..b8670bc74d 100644 --- a/source/source_hsolver/test/diago_david_real_test.cpp +++ b/source/source_hsolver/test/diago_david_real_test.cpp @@ -5,7 +5,7 @@ #include "source_psi/psi.h" #include"gtest/gtest.h" #include "source_base/inverse_matrix.h" -#include "source_base/lapack_connector.h" +#include "source_base/module_external/lapack_connector.h" #include "source_basis/module_pw/test/test_tool.h" #include"mpi.h" diff --git a/source/source_hsolver/test/diago_david_test.cpp b/source/source_hsolver/test/diago_david_test.cpp index edb03de3b5..643eeed4bf 100644 --- a/source/source_hsolver/test/diago_david_test.cpp +++ b/source/source_hsolver/test/diago_david_test.cpp @@ -5,7 +5,7 @@ #include "source_psi/psi.h" #include"gtest/gtest.h" #include "source_base/inverse_matrix.h" -#include "source_base/lapack_connector.h" +#include "source_base/module_external/lapack_connector.h" #include "source_basis/module_pw/test/test_tool.h" #include"mpi.h" diff --git a/source/source_hsolver/test/diago_elpa_utils.h b/source/source_hsolver/test/diago_elpa_utils.h index 53b6b22667..13ee391e96 100644 --- a/source/source_hsolver/test/diago_elpa_utils.h +++ b/source/source_hsolver/test/diago_elpa_utils.h @@ -1,5 +1,5 @@ #include "source_base/module_external/blacs_connector.h" -#include "source_base/lapack_connector.h" +#include "source_base/module_external/lapack_connector.h" #include "source_base/scalapack_connector.h" #include "mpi.h" diff --git a/source/source_hsolver/test/diago_lapack_test.cpp b/source/source_hsolver/test/diago_lapack_test.cpp index 4c7bfaf438..3242db61e2 100644 --- a/source/source_hsolver/test/diago_lapack_test.cpp +++ b/source/source_hsolver/test/diago_lapack_test.cpp @@ -11,7 +11,7 @@ #include #include "source_hsolver/diago_lapack.h" -#include "source_base/lapack_connector.h" +#include "source_base/module_external/lapack_connector.h" #define PASSTHRESHOLD 1e-5 #define DETAILINFO false diff --git a/source/source_hsolver/test/diago_mock.h b/source/source_hsolver/test/diago_mock.h index 86e850d8b1..e45ff2bce2 100644 --- a/source/source_hsolver/test/diago_mock.h +++ b/source/source_hsolver/test/diago_mock.h @@ -1,5 +1,5 @@ #include -#include "../../source_base/lapack_connector.h" +#include "../../source_base/module_external/lapack_connector.h" #include "../../source_base/module_external/blas_connector.h" #include "mpi.h" #include "source_base/parallel_reduce.h" diff --git a/source/source_io/numerical_descriptor.cpp b/source/source_io/numerical_descriptor.cpp index 6361947370..faa6857986 100644 --- a/source/source_io/numerical_descriptor.cpp +++ b/source/source_io/numerical_descriptor.cpp @@ -4,7 +4,7 @@ #include "source_cell/module_symmetry/symmetry.h" #include "winput.h" #include "source_base/math_ylmreal.h" -#include "source_base/lapack_connector.h" +#include "source_base/module_external/lapack_connector.h" #include "source_base/parallel_reduce.h" #include "source_base/timer.h" diff --git a/source/source_io/to_wannier90.h b/source/source_io/to_wannier90.h index c513290966..4ea9bf3e5e 100644 --- a/source/source_io/to_wannier90.h +++ b/source/source_io/to_wannier90.h @@ -11,7 +11,7 @@ #include "source_base/complexmatrix.h" #include "source_base/global_function.h" #include "source_base/global_variable.h" -#include "source_base/lapack_connector.h" +#include "source_base/module_external/lapack_connector.h" #include "source_base/matrix.h" #include "source_base/matrix3.h" #include "source_cell/klist.h" diff --git a/source/source_io/to_wannier90_lcao.h b/source/source_io/to_wannier90_lcao.h index 1870a0ca7a..1ccd8973d6 100644 --- a/source/source_io/to_wannier90_lcao.h +++ b/source/source_io/to_wannier90_lcao.h @@ -5,7 +5,7 @@ #include "source_base/complexmatrix.h" #include "source_base/global_function.h" #include "source_base/global_variable.h" -#include "source_base/lapack_connector.h" +#include "source_base/module_external/lapack_connector.h" #include "source_base/matrix.h" #include "source_base/matrix3.h" #include "source_base/parallel_reduce.h" diff --git a/source/source_io/to_wannier90_lcao_in_pw.h b/source/source_io/to_wannier90_lcao_in_pw.h index e54ef8856d..830879f110 100644 --- a/source/source_io/to_wannier90_lcao_in_pw.h +++ b/source/source_io/to_wannier90_lcao_in_pw.h @@ -5,7 +5,7 @@ #include "source_base/complexmatrix.h" #include "source_base/global_function.h" #include "source_base/global_variable.h" -#include "source_base/lapack_connector.h" +#include "source_base/module_external/lapack_connector.h" #include "source_base/matrix.h" #include "source_base/matrix3.h" #include "source_base/parallel_reduce.h" diff --git a/source/source_io/to_wannier90_pw.h b/source/source_io/to_wannier90_pw.h index fdd9225df0..7db636614e 100644 --- a/source/source_io/to_wannier90_pw.h +++ b/source/source_io/to_wannier90_pw.h @@ -12,7 +12,7 @@ #include "source_base/complexmatrix.h" #include "source_base/global_function.h" #include "source_base/global_variable.h" -#include "source_base/lapack_connector.h" +#include "source_base/module_external/lapack_connector.h" #include "source_base/matrix.h" #include "source_base/matrix3.h" #include "source_cell/klist.h" diff --git a/source/source_io/unk_overlap_pw.h b/source/source_io/unk_overlap_pw.h index d781159706..dc8c0d6ebb 100644 --- a/source/source_io/unk_overlap_pw.h +++ b/source/source_io/unk_overlap_pw.h @@ -8,7 +8,7 @@ #include "source_base/complexmatrix.h" #include "source_base/global_variable.h" -#include "source_base/lapack_connector.h" +#include "source_base/module_external/lapack_connector.h" #include "source_base/parallel_reduce.h" #include "source_base/vector3.h" #include "source_basis/module_pw/pw_basis.h" diff --git a/source/source_lcao/module_lr/utils/lr_util.cpp b/source/source_lcao/module_lr/utils/lr_util.cpp index ed0851b5ae..8d1cfdcfe5 100644 --- a/source/source_lcao/module_lr/utils/lr_util.cpp +++ b/source/source_lcao/module_lr/utils/lr_util.cpp @@ -1,6 +1,6 @@ #include "source_base/constants.h" #include "lr_util.h" -#include "source_base/lapack_connector.h" +#include "source_base/module_external/lapack_connector.h" #include "source_base/scalapack_connector.h" namespace LR_Util { diff --git a/source/source_lcao/module_ri/ABFs_Construct-PCA.cpp b/source/source_lcao/module_ri/ABFs_Construct-PCA.cpp index d80e468178..9c944f77db 100644 --- a/source/source_lcao/module_ri/ABFs_Construct-PCA.cpp +++ b/source/source_lcao/module_ri/ABFs_Construct-PCA.cpp @@ -1,7 +1,7 @@ #include "ABFs_Construct-PCA.h" #include "exx_abfs-abfs_index.h" -#include "../../source_base/lapack_connector.h" +#include "../../source_base/module_external/lapack_connector.h" #include "../../source_base/global_function.h" #include "../../source_base/element_basis_index.h" #include "../../source_base/matrix.h" diff --git a/source/source_lcao/module_ri/Inverse_Matrix.hpp b/source/source_lcao/module_ri/Inverse_Matrix.hpp index f48d23d41c..20ef034239 100644 --- a/source/source_lcao/module_ri/Inverse_Matrix.hpp +++ b/source/source_lcao/module_ri/Inverse_Matrix.hpp @@ -7,7 +7,7 @@ #define INVERSE_MATRIX_HPP #include "Inverse_Matrix.h" -#include "source_base/lapack_connector.h" +#include "source_base/module_external/lapack_connector.h" #include diff --git a/source/source_lcao/module_ri/exx_lip.hpp b/source/source_lcao/module_ri/exx_lip.hpp index 45721dfe0c..aad7b3494c 100644 --- a/source/source_lcao/module_ri/exx_lip.hpp +++ b/source/source_lcao/module_ri/exx_lip.hpp @@ -14,7 +14,7 @@ #include "source_pw/module_pwdft/global.h" #include "source_cell/klist.h" #include "source_lcao/wavefunc_in_pw.h" -#include "source_base/lapack_connector.h" +#include "source_base/module_external/lapack_connector.h" #include "source_base/parallel_global.h" #include "source_io/module_parameter/parameter.h" #include "source_estate/elecstate.h" diff --git a/source/source_lcao/module_rt/band_energy.cpp b/source/source_lcao/module_rt/band_energy.cpp index 1d8b9c6d98..592bfe66bd 100644 --- a/source/source_lcao/module_rt/band_energy.cpp +++ b/source/source_lcao/module_rt/band_energy.cpp @@ -1,7 +1,7 @@ #include "band_energy.h" #include "evolve_elec.h" -#include "source_base/lapack_connector.h" +#include "source_base/module_external/lapack_connector.h" #include "source_base/module_container/ATen/kernels/blas.h" #include "source_base/scalapack_connector.h" diff --git a/source/source_lcao/module_rt/evolve_psi.cpp b/source/source_lcao/module_rt/evolve_psi.cpp index db59dcd44c..4a96c3356c 100644 --- a/source/source_lcao/module_rt/evolve_psi.cpp +++ b/source/source_lcao/module_rt/evolve_psi.cpp @@ -2,7 +2,7 @@ #include "band_energy.h" #include "middle_hamilt.h" -#include "source_base/lapack_connector.h" +#include "source_base/module_external/lapack_connector.h" #include "source_base/module_container/ATen/kernels/blas.h" // cuBLAS handle #include "source_base/module_container/ATen/kernels/lapack.h" // cuSOLVER handle #include "source_base/scalapack_connector.h" diff --git a/source/source_lcao/module_rt/middle_hamilt.cpp b/source/source_lcao/module_rt/middle_hamilt.cpp index 9332225c75..8db463d7b3 100644 --- a/source/source_lcao/module_rt/middle_hamilt.cpp +++ b/source/source_lcao/module_rt/middle_hamilt.cpp @@ -1,6 +1,6 @@ #include "middle_hamilt.h" -#include "source_base/lapack_connector.h" +#include "source_base/module_external/lapack_connector.h" #include "source_base/module_container/ATen/kernels/blas.h" #include "source_base/module_device/memory_op.h" // memory operations #include "source_base/scalapack_connector.h" diff --git a/source/source_lcao/module_rt/norm_psi.cpp b/source/source_lcao/module_rt/norm_psi.cpp index f3c3d52325..ce497e377d 100644 --- a/source/source_lcao/module_rt/norm_psi.cpp +++ b/source/source_lcao/module_rt/norm_psi.cpp @@ -1,6 +1,6 @@ #include "norm_psi.h" -#include "source_base/lapack_connector.h" +#include "source_base/module_external/lapack_connector.h" #include "source_base/module_container/ATen/kernels/blas.h" #include "source_base/scalapack_connector.h" diff --git a/source/source_lcao/module_rt/propagator.cpp b/source/source_lcao/module_rt/propagator.cpp index 5f2a79e297..7c33cee256 100644 --- a/source/source_lcao/module_rt/propagator.cpp +++ b/source/source_lcao/module_rt/propagator.cpp @@ -1,6 +1,6 @@ #include "propagator.h" -#include "source_base/lapack_connector.h" +#include "source_base/module_external/lapack_connector.h" #include "source_base/module_container/ATen/kernels/blas.h" #include "source_base/module_container/ATen/kernels/lapack.h" #include "source_base/module_container/ATen/kernels/memory.h" // memory operations (Tensor) diff --git a/source/source_lcao/module_rt/propagator_cn2.cpp b/source/source_lcao/module_rt/propagator_cn2.cpp index af5fe15757..d1c612d19b 100644 --- a/source/source_lcao/module_rt/propagator_cn2.cpp +++ b/source/source_lcao/module_rt/propagator_cn2.cpp @@ -1,4 +1,4 @@ -#include "source_base/lapack_connector.h" +#include "source_base/module_external/lapack_connector.h" #include "source_base/module_container/ATen/kernels/blas.h" #include "source_base/module_container/ATen/kernels/lapack.h" #include "source_base/module_container/ATen/kernels/memory.h" // memory operations (Tensor) diff --git a/source/source_lcao/module_rt/propagator_etrs.cpp b/source/source_lcao/module_rt/propagator_etrs.cpp index d4a464c78e..7e1863c551 100644 --- a/source/source_lcao/module_rt/propagator_etrs.cpp +++ b/source/source_lcao/module_rt/propagator_etrs.cpp @@ -1,4 +1,4 @@ -#include "source_base/lapack_connector.h" +#include "source_base/module_external/lapack_connector.h" #include "source_base/module_container/ATen/kernels/blas.h" #include "source_base/module_container/ATen/kernels/lapack.h" #include "source_base/module_container/ATen/kernels/memory.h" // memory operations (Tensor) diff --git a/source/source_lcao/module_rt/propagator_taylor.cpp b/source/source_lcao/module_rt/propagator_taylor.cpp index f4aa8cd32b..ba503074eb 100644 --- a/source/source_lcao/module_rt/propagator_taylor.cpp +++ b/source/source_lcao/module_rt/propagator_taylor.cpp @@ -1,4 +1,4 @@ -#include "source_base/lapack_connector.h" +#include "source_base/module_external/lapack_connector.h" #include "source_base/module_container/ATen/kernels/blas.h" #include "source_base/module_container/ATen/kernels/lapack.h" #include "source_base/module_container/ATen/kernels/memory.h" // memory operations (Tensor) diff --git a/source/source_lcao/module_rt/solve_propagation.cpp b/source/source_lcao/module_rt/solve_propagation.cpp index 54caded18b..9710f236d8 100644 --- a/source/source_lcao/module_rt/solve_propagation.cpp +++ b/source/source_lcao/module_rt/solve_propagation.cpp @@ -2,7 +2,7 @@ #include -#include "source_base/lapack_connector.h" +#include "source_base/module_external/lapack_connector.h" #include "source_base/scalapack_connector.h" #include "source_pw/module_pwdft/global.h" diff --git a/source/source_lcao/module_rt/upsi.cpp b/source/source_lcao/module_rt/upsi.cpp index ec99f14b87..6b438a903f 100644 --- a/source/source_lcao/module_rt/upsi.cpp +++ b/source/source_lcao/module_rt/upsi.cpp @@ -1,6 +1,6 @@ #include "upsi.h" -#include "source_base/lapack_connector.h" +#include "source_base/module_external/lapack_connector.h" #include "source_base/module_container/ATen/kernels/blas.h" #include "source_base/scalapack_connector.h" diff --git a/source/source_relax/bfgs.h b/source/source_relax/bfgs.h index e4537e495f..9d8813bd72 100644 --- a/source/source_relax/bfgs.h +++ b/source/source_relax/bfgs.h @@ -5,7 +5,7 @@ #include #include #include -#include"source_base/lapack_connector.h" +#include"source_base/module_external/lapack_connector.h" #include "source_base/matrix.h" #include "source_base/matrix3.h" #include "source_cell/unitcell.h" diff --git a/source/source_relax/lbfgs.h b/source/source_relax/lbfgs.h index 15b077fc6e..5864cc8a4f 100644 --- a/source/source_relax/lbfgs.h +++ b/source/source_relax/lbfgs.h @@ -5,7 +5,7 @@ #include #include #include -#include "source_base/lapack_connector.h" +#include "source_base/module_external/lapack_connector.h" #include "matrix_methods.h" //#include "line_search.h" #include "source_base/matrix.h" diff --git a/tools/SIAB/SimulatedAnnealing/backup_old_version/1_Source/src_spillage/common.h b/tools/SIAB/SimulatedAnnealing/backup_old_version/1_Source/src_spillage/common.h index a573be5462..6973e7e896 100644 --- a/tools/SIAB/SimulatedAnnealing/backup_old_version/1_Source/src_spillage/common.h +++ b/tools/SIAB/SimulatedAnnealing/backup_old_version/1_Source/src_spillage/common.h @@ -24,7 +24,7 @@ using namespace std; #include "../src_tools/matrix3.h" #include "../src_tools/complexmatrix.h" #include "../src_tools/complexarray.h" -#include "../src_tools/lapack_connector.h" +#include "../src_tools/module_external/lapack_connector.h" #include "../src_tools/Random.h" #include "../src_tools/timer.h"// added 2009-4-17 #include "../src_tools/inverse_matrix.h" diff --git a/tools/SIAB/SimulatedAnnealing/source/src_spillage/common.h b/tools/SIAB/SimulatedAnnealing/source/src_spillage/common.h index a573be5462..6973e7e896 100644 --- a/tools/SIAB/SimulatedAnnealing/source/src_spillage/common.h +++ b/tools/SIAB/SimulatedAnnealing/source/src_spillage/common.h @@ -24,7 +24,7 @@ using namespace std; #include "../src_tools/matrix3.h" #include "../src_tools/complexmatrix.h" #include "../src_tools/complexarray.h" -#include "../src_tools/lapack_connector.h" +#include "../src_tools/module_external/lapack_connector.h" #include "../src_tools/Random.h" #include "../src_tools/timer.h"// added 2009-4-17 #include "../src_tools/inverse_matrix.h" From 7e6d55c5db2ebe29c07ab13f488b48030b783a29 Mon Sep 17 00:00:00 2001 From: Critsium-xy Date: Wed, 16 Jul 2025 08:58:52 +0800 Subject: [PATCH 09/10] Fix header usage --- source/source_base/module_external/lapack_connector.h | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/source/source_base/module_external/lapack_connector.h b/source/source_base/module_external/lapack_connector.h index 29018d4db4..1f691fe3c2 100644 --- a/source/source_base/module_external/lapack_connector.h +++ b/source/source_base/module_external/lapack_connector.h @@ -5,9 +5,9 @@ #include #include #include -#include "matrix.h" -#include "complexmatrix.h" -#include "global_function.h" +#include "../matrix.h" +#include "../complexmatrix.h" +#include "../global_function.h" //Naming convention of lapack subroutines : ammxxx, where //"a" specifies the data type: From 88f1c3157ec09fa5aec82fae591d7863be511400 Mon Sep 17 00:00:00 2001 From: Critsium-xy Date: Wed, 16 Jul 2025 10:37:08 +0800 Subject: [PATCH 10/10] Move scalapack_connector.h to module_external --- source/source_base/{ => module_external}/scalapack_connector.h | 0 source/source_base/parallel_2d.cpp | 2 +- source/source_basis/module_ao/parallel_orbitals.cpp | 2 +- source/source_esolver/esolver_ks_lcao_tddft.cpp | 2 +- source/source_esolver/esolver_ks_lcao_tddft.h | 2 +- source/source_estate/math_tools.h | 2 +- source/source_estate/module_dm/cal_dm_psi.cpp | 2 +- source/source_estate/module_dm/cal_edm_tddft.cpp | 2 +- source/source_hsolver/diag_hs_para.cpp | 2 +- source/source_hsolver/diago_cusolver.cpp | 2 +- source/source_hsolver/diago_elpa.cpp | 2 +- source/source_hsolver/diago_elpa_native.cpp | 2 +- source/source_hsolver/diago_pxxxgvx.cpp | 2 +- source/source_hsolver/diago_scalapack.cpp | 2 +- source/source_hsolver/hsolver_lcao.cpp | 2 +- source/source_hsolver/module_genelpa/elpa_new_complex.cpp | 2 +- source/source_hsolver/module_genelpa/elpa_new_real.cpp | 2 +- source/source_hsolver/module_genelpa/utils.cpp | 2 +- source/source_hsolver/parallel_k2d.cpp | 2 +- source/source_hsolver/test/diago_elpa_utils.h | 2 +- source/source_io/cal_pdos_gamma.cpp | 2 +- source/source_io/cal_pdos_multik.cpp | 2 +- source/source_io/io_dmk.cpp | 2 +- source/source_io/output_mulliken.cpp | 2 +- source/source_io/read_wfc_lcao.h | 2 +- source/source_io/read_wfc_nao.cpp | 2 +- source/source_io/test/io_dmk_test.cpp | 2 +- source/source_io/test/write_wfc_nao_test.cpp | 2 +- source/source_io/to_wannier90_lcao.cpp | 2 +- source/source_io/unk_overlap_lcao.cpp | 2 +- source/source_io/write_proj_band_lcao.cpp | 2 +- source/source_io/write_vxc.hpp | 2 +- source/source_io/write_vxc_r.hpp | 2 +- source/source_io/write_wfc_nao.cpp | 2 +- source/source_lcao/module_deltaspin/cal_mw.cpp | 2 +- source/source_lcao/module_dftu/dftu.cpp | 2 +- source/source_lcao/module_dftu/dftu_hamilt.cpp | 2 +- source/source_lcao/module_dftu/dftu_occup.cpp | 2 +- .../module_lr/ao_to_mo_transformer/ao_to_mo_parallel.cpp | 2 +- source/source_lcao/module_lr/dm_trans/dm_trans_parallel.cpp | 2 +- source/source_lcao/module_lr/esolver_lrtd_lcao.cpp | 2 +- source/source_lcao/module_lr/utils/lr_util.cpp | 2 +- source/source_lcao/module_rdmft/rdmft_tools.h | 2 +- .../module_ri/module_exx_symmetry/symmetry_rotation.cpp | 2 +- source/source_lcao/module_rt/band_energy.cpp | 2 +- source/source_lcao/module_rt/evolve_elec.h | 2 +- source/source_lcao/module_rt/evolve_psi.cpp | 2 +- source/source_lcao/module_rt/middle_hamilt.cpp | 2 +- source/source_lcao/module_rt/norm_psi.cpp | 2 +- source/source_lcao/module_rt/propagator.cpp | 2 +- source/source_lcao/module_rt/propagator_cn2.cpp | 2 +- source/source_lcao/module_rt/propagator_etrs.cpp | 2 +- source/source_lcao/module_rt/propagator_taylor.cpp | 2 +- source/source_lcao/module_rt/solve_propagation.cpp | 2 +- source/source_lcao/module_rt/test/band_energy_test.cpp | 2 +- source/source_lcao/module_rt/test/middle_hamilt_test.cpp | 2 +- source/source_lcao/module_rt/test/norm_psi_test.cpp | 2 +- source/source_lcao/module_rt/test/propagator_test1.cpp | 2 +- source/source_lcao/module_rt/test/propagator_test2.cpp | 2 +- source/source_lcao/module_rt/test/propagator_test3.cpp | 2 +- source/source_lcao/module_rt/test/tddft_test.cpp | 2 +- source/source_lcao/module_rt/test/upsi_test1.cpp | 2 +- source/source_lcao/module_rt/test/upsi_test2.cpp | 2 +- source/source_lcao/module_rt/test/upsi_test3.cpp | 2 +- source/source_lcao/module_rt/upsi.cpp | 2 +- 65 files changed, 64 insertions(+), 64 deletions(-) rename source/source_base/{ => module_external}/scalapack_connector.h (100%) diff --git a/source/source_base/scalapack_connector.h b/source/source_base/module_external/scalapack_connector.h similarity index 100% rename from source/source_base/scalapack_connector.h rename to source/source_base/module_external/scalapack_connector.h diff --git a/source/source_base/parallel_2d.cpp b/source/source_base/parallel_2d.cpp index ef01a0566d..43a6c32106 100644 --- a/source/source_base/parallel_2d.cpp +++ b/source/source_base/parallel_2d.cpp @@ -1,6 +1,6 @@ #include "parallel_2d.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include #include diff --git a/source/source_basis/module_ao/parallel_orbitals.cpp b/source/source_basis/module_ao/parallel_orbitals.cpp index f5bee0d868..5ace165327 100644 --- a/source/source_basis/module_ao/parallel_orbitals.cpp +++ b/source/source_basis/module_ao/parallel_orbitals.cpp @@ -1,7 +1,7 @@ #include "parallel_orbitals.h" #include "source_base/module_external/blacs_connector.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include "source_base/global_function.h" Parallel_Orbitals::Parallel_Orbitals() diff --git a/source/source_esolver/esolver_ks_lcao_tddft.cpp b/source/source_esolver/esolver_ks_lcao_tddft.cpp index 87898790ed..124c443ace 100644 --- a/source/source_esolver/esolver_ks_lcao_tddft.cpp +++ b/source/source_esolver/esolver_ks_lcao_tddft.cpp @@ -13,7 +13,7 @@ #include "source_base/module_external/blas_connector.h" #include "source_base/global_function.h" #include "source_base/module_external/lapack_connector.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include "source_estate/module_charge/symmetry_rho.h" #include "source_estate/module_dm/cal_dm_psi.h" #include "source_estate/module_dm/cal_edm_tddft.h" diff --git a/source/source_esolver/esolver_ks_lcao_tddft.h b/source/source_esolver/esolver_ks_lcao_tddft.h index 2890e6e5e9..fc0a62e41d 100644 --- a/source/source_esolver/esolver_ks_lcao_tddft.h +++ b/source/source_esolver/esolver_ks_lcao_tddft.h @@ -2,7 +2,7 @@ #define ESOLVER_KS_LCAO_TDDFT_H #include "esolver_ks.h" #include "esolver_ks_lcao.h" -#include "source_base/scalapack_connector.h" // Cpxgemr2d +#include "source_base/module_external/scalapack_connector.h" // Cpxgemr2d #include "source_lcao/record_adj.h" #include "source_psi/psi.h" #include "source_lcao/module_rt/velocity_op.h" diff --git a/source/source_estate/math_tools.h b/source/source_estate/math_tools.h index c2dfb9f7fd..66b8468f97 100644 --- a/source/source_estate/math_tools.h +++ b/source/source_estate/math_tools.h @@ -1,7 +1,7 @@ #include "source_base/module_external/blas_connector.h" #include "source_base/complexmatrix.h" #include "source_base/matrix.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include "source_psi/psi.h" #include "source_base/timer.h" diff --git a/source/source_estate/module_dm/cal_dm_psi.cpp b/source/source_estate/module_dm/cal_dm_psi.cpp index a1584439d1..7f68838c94 100644 --- a/source/source_estate/module_dm/cal_dm_psi.cpp +++ b/source/source_estate/module_dm/cal_dm_psi.cpp @@ -2,7 +2,7 @@ #include "source_io/module_parameter/parameter.h" #include "source_base/module_external/blas_connector.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include "source_base/timer.h" #include "source_psi/psi.h" diff --git a/source/source_estate/module_dm/cal_edm_tddft.cpp b/source/source_estate/module_dm/cal_edm_tddft.cpp index 7e42a044a4..dd934d8a00 100644 --- a/source/source_estate/module_dm/cal_edm_tddft.cpp +++ b/source/source_estate/module_dm/cal_edm_tddft.cpp @@ -1,7 +1,7 @@ #include "cal_edm_tddft.h" #include "source_base/module_external/lapack_connector.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" namespace elecstate { // use the original formula (Hamiltonian matrix) to calculate energy density matrix diff --git a/source/source_hsolver/diag_hs_para.cpp b/source/source_hsolver/diag_hs_para.cpp index 2fe15ad086..8feac1a39a 100644 --- a/source/source_hsolver/diag_hs_para.cpp +++ b/source/source_hsolver/diag_hs_para.cpp @@ -1,6 +1,6 @@ #include "source_hsolver/diag_hs_para.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include "source_base/parallel_2d.h" #include "source_hsolver/diago_pxxxgvx.h" diff --git a/source/source_hsolver/diago_cusolver.cpp b/source/source_hsolver/diago_cusolver.cpp index 7858d2c888..a42c7844ba 100644 --- a/source/source_hsolver/diago_cusolver.cpp +++ b/source/source_hsolver/diago_cusolver.cpp @@ -2,7 +2,7 @@ #include "source_base/module_external/blacs_connector.h" #include "source_base/global_variable.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include "source_base/timer.h" #include "source_io/module_parameter/parameter.h" diff --git a/source/source_hsolver/diago_elpa.cpp b/source/source_hsolver/diago_elpa.cpp index e31f4cc571..47899527d5 100644 --- a/source/source_hsolver/diago_elpa.cpp +++ b/source/source_hsolver/diago_elpa.cpp @@ -5,7 +5,7 @@ #include "source_base/module_external/blacs_connector.h" #include "source_base/global_variable.h" #include "source_base/module_external/lapack_connector.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include "source_base/timer.h" #include "source_base/tool_quit.h" diff --git a/source/source_hsolver/diago_elpa_native.cpp b/source/source_hsolver/diago_elpa_native.cpp index 98f34bcff8..8b60c00c7f 100644 --- a/source/source_hsolver/diago_elpa_native.cpp +++ b/source/source_hsolver/diago_elpa_native.cpp @@ -4,7 +4,7 @@ #include "source_base/global_variable.h" #include "source_io/module_parameter/parameter.h" #include "source_base/module_external/lapack_connector.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include "source_base/timer.h" #include "source_base/tool_quit.h" #include "source_hsolver/module_genelpa/elpa_new.h" diff --git a/source/source_hsolver/diago_pxxxgvx.cpp b/source/source_hsolver/diago_pxxxgvx.cpp index 28b384e1c1..d6464fd2a8 100644 --- a/source/source_hsolver/diago_pxxxgvx.cpp +++ b/source/source_hsolver/diago_pxxxgvx.cpp @@ -1,7 +1,7 @@ #include "diago_pxxxgvx.h" #include "source_base/module_external/blacs_connector.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include #include diff --git a/source/source_hsolver/diago_scalapack.cpp b/source/source_hsolver/diago_scalapack.cpp index a0133a1659..2802522dbb 100644 --- a/source/source_hsolver/diago_scalapack.cpp +++ b/source/source_hsolver/diago_scalapack.cpp @@ -13,7 +13,7 @@ #include "source_base/global_function.h" #include "source_base/global_variable.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include "source_hamilt/matrixblock.h" typedef hamilt::MatrixBlock matd; diff --git a/source/source_hsolver/hsolver_lcao.cpp b/source/source_hsolver/hsolver_lcao.cpp index 099aa9a268..2a168f8b24 100644 --- a/source/source_hsolver/hsolver_lcao.cpp +++ b/source/source_hsolver/hsolver_lcao.cpp @@ -2,7 +2,7 @@ #ifdef __MPI #include "diago_scalapack.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #else #include "diago_lapack.h" #endif diff --git a/source/source_hsolver/module_genelpa/elpa_new_complex.cpp b/source/source_hsolver/module_genelpa/elpa_new_complex.cpp index 63c7578592..0c78009522 100644 --- a/source/source_hsolver/module_genelpa/elpa_new_complex.cpp +++ b/source/source_hsolver/module_genelpa/elpa_new_complex.cpp @@ -9,7 +9,7 @@ #include "elpa_new.h" #include "elpa_solver.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include "utils.h" #include "source_base/tool_quit.h" diff --git a/source/source_hsolver/module_genelpa/elpa_new_real.cpp b/source/source_hsolver/module_genelpa/elpa_new_real.cpp index beeb7ae540..a780c89f55 100644 --- a/source/source_hsolver/module_genelpa/elpa_new_real.cpp +++ b/source/source_hsolver/module_genelpa/elpa_new_real.cpp @@ -1,7 +1,7 @@ #include "elpa_new.h" #include "elpa_solver.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include "utils.h" #include "source_base/tool_quit.h" diff --git a/source/source_hsolver/module_genelpa/utils.cpp b/source/source_hsolver/module_genelpa/utils.cpp index 2a6a8727b6..d9e6e74c59 100644 --- a/source/source_hsolver/module_genelpa/utils.cpp +++ b/source/source_hsolver/module_genelpa/utils.cpp @@ -1,7 +1,7 @@ #include "utils.h" #include "source_base/module_external/blacs_connector.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include #include diff --git a/source/source_hsolver/parallel_k2d.cpp b/source/source_hsolver/parallel_k2d.cpp index 2f5ce5bd11..aa16d99fb4 100644 --- a/source/source_hsolver/parallel_k2d.cpp +++ b/source/source_hsolver/parallel_k2d.cpp @@ -1,7 +1,7 @@ #include "parallel_k2d.h" #include "source_base/parallel_global.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include "source_base/timer.h" #include "source_base/memory.h" diff --git a/source/source_hsolver/test/diago_elpa_utils.h b/source/source_hsolver/test/diago_elpa_utils.h index 13ee391e96..ccef21bf77 100644 --- a/source/source_hsolver/test/diago_elpa_utils.h +++ b/source/source_hsolver/test/diago_elpa_utils.h @@ -1,6 +1,6 @@ #include "source_base/module_external/blacs_connector.h" #include "source_base/module_external/lapack_connector.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include "mpi.h" #include diff --git a/source/source_io/cal_pdos_gamma.cpp b/source/source_io/cal_pdos_gamma.cpp index 878c5ff949..c51519207e 100644 --- a/source/source_io/cal_pdos_gamma.cpp +++ b/source/source_io/cal_pdos_gamma.cpp @@ -2,7 +2,7 @@ #include "source_base/parallel_reduce.h" #include "source_base/module_external/blas_connector.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include "write_orb_info.h" #include "source_base/global_function.h" #include "source_base/global_variable.h" diff --git a/source/source_io/cal_pdos_multik.cpp b/source/source_io/cal_pdos_multik.cpp index a68a8ad2a5..d16b517f3f 100644 --- a/source/source_io/cal_pdos_multik.cpp +++ b/source/source_io/cal_pdos_multik.cpp @@ -2,7 +2,7 @@ #include "source_base/parallel_reduce.h" #include "source_base/module_external/blas_connector.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include "write_orb_info.h" #include "source_base/global_function.h" #include "source_base/global_variable.h" diff --git a/source/source_io/io_dmk.cpp b/source/source_io/io_dmk.cpp index 140acd2cf5..01015e1e15 100644 --- a/source/source_io/io_dmk.cpp +++ b/source/source_io/io_dmk.cpp @@ -1,7 +1,7 @@ #include "source_io/io_dmk.h" #include "source_base/parallel_common.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include "source_base/timer.h" #include "source_io/module_parameter/parameter.h" diff --git a/source/source_io/output_mulliken.cpp b/source/source_io/output_mulliken.cpp index cb26ee8523..f5d0c47f65 100644 --- a/source/source_io/output_mulliken.cpp +++ b/source/source_io/output_mulliken.cpp @@ -3,7 +3,7 @@ #include "source_io/module_parameter/parameter.h" #include "source_base/formatter.h" #include "source_base/name_angular.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include "source_base/tool_quit.h" #include diff --git a/source/source_io/read_wfc_lcao.h b/source/source_io/read_wfc_lcao.h index 47301f3624..f8f5933310 100644 --- a/source/source_io/read_wfc_lcao.h +++ b/source/source_io/read_wfc_lcao.h @@ -7,7 +7,7 @@ #include #ifdef __MPI -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include "source_base/parallel_2d.h" #endif diff --git a/source/source_io/read_wfc_nao.cpp b/source/source_io/read_wfc_nao.cpp index 78de44dca1..d43ca58486 100644 --- a/source/source_io/read_wfc_nao.cpp +++ b/source/source_io/read_wfc_nao.cpp @@ -5,7 +5,7 @@ #include "source_io/write_wfc_nao.h" #include "write_wfc_nao.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include "source_io/filename.h" void ModuleIO::read_wfc_nao_one_data(std::ifstream& ifs, double& data) diff --git a/source/source_io/test/io_dmk_test.cpp b/source/source_io/test/io_dmk_test.cpp index b5265d5e9a..673185648c 100644 --- a/source/source_io/test/io_dmk_test.cpp +++ b/source/source_io/test/io_dmk_test.cpp @@ -8,7 +8,7 @@ #include "gmock/gmock.h" #include "gtest/gtest.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #ifdef __MPI #include "mpi.h" diff --git a/source/source_io/test/write_wfc_nao_test.cpp b/source/source_io/test/write_wfc_nao_test.cpp index 2de27ff7b6..50258a470f 100644 --- a/source/source_io/test/write_wfc_nao_test.cpp +++ b/source/source_io/test/write_wfc_nao_test.cpp @@ -6,7 +6,7 @@ #undef private #include "../binstream.h" #include "source_base/global_variable.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include "gmock/gmock.h" #include "gtest/gtest.h" diff --git a/source/source_io/to_wannier90_lcao.cpp b/source/source_io/to_wannier90_lcao.cpp index cd1b21e22a..1388dc6975 100644 --- a/source/source_io/to_wannier90_lcao.cpp +++ b/source/source_io/to_wannier90_lcao.cpp @@ -7,7 +7,7 @@ #include "source_base/math_sphbes.h" #include "source_base/math_ylmreal.h" #include "source_base/parallel_reduce.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include "source_lcao/module_hcontainer/atom_pair.h" #include "source_pw/module_pwdft/global.h" diff --git a/source/source_io/unk_overlap_lcao.cpp b/source/source_io/unk_overlap_lcao.cpp index 28bc50c4d6..dbd734f7e2 100644 --- a/source/source_io/unk_overlap_lcao.cpp +++ b/source/source_io/unk_overlap_lcao.cpp @@ -2,7 +2,7 @@ #include "source_io/module_parameter/parameter.h" #include "ctime" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" #include "source_pw/module_pwdft/global.h" diff --git a/source/source_io/write_proj_band_lcao.cpp b/source/source_io/write_proj_band_lcao.cpp index b1c83d6217..a01937c5d2 100644 --- a/source/source_io/write_proj_band_lcao.cpp +++ b/source/source_io/write_proj_band_lcao.cpp @@ -3,7 +3,7 @@ #include "source_io/module_parameter/parameter.h" #include "source_base/global_function.h" #include "source_base/global_variable.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include "source_base/timer.h" #include "source_cell/module_neighbor/sltk_atom_arrange.h" #include "write_orb_info.h" diff --git a/source/source_io/write_vxc.hpp b/source/source_io/write_vxc.hpp index 4b975ef3cb..43fd803bb7 100644 --- a/source/source_io/write_vxc.hpp +++ b/source/source_io/write_vxc.hpp @@ -3,7 +3,7 @@ #include "source_io/module_parameter/parameter.h" #include "source_base/parallel_reduce.h" #include "source_base/module_container/base/third_party/blas.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include "source_lcao/module_operator_lcao/op_dftu_lcao.h" #include "source_lcao/module_operator_lcao/veff_lcao.h" #include "source_psi/psi.h" diff --git a/source/source_io/write_vxc_r.hpp b/source/source_io/write_vxc_r.hpp index 992ba38834..7d3cb1f189 100644 --- a/source/source_io/write_vxc_r.hpp +++ b/source/source_io/write_vxc_r.hpp @@ -1,7 +1,7 @@ #ifndef __WRITE_VXC_R_H_ #define __WRITE_VXC_R_H_ #include "source_io/module_parameter/parameter.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include "source_lcao/module_operator_lcao/op_dftu_lcao.h" #include "source_lcao/module_operator_lcao/veff_lcao.h" #include "source_lcao/spar_hsr.h" diff --git a/source/source_io/write_wfc_nao.cpp b/source/source_io/write_wfc_nao.cpp index 2efb05f169..ccb7e50827 100644 --- a/source/source_io/write_wfc_nao.cpp +++ b/source/source_io/write_wfc_nao.cpp @@ -5,7 +5,7 @@ #include "source_base/timer.h" #include "source_base/tool_title.h" #include "source_base/parallel_2d.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include "source_base/global_variable.h" #include "source_base/global_function.h" #include "binstream.h" diff --git a/source/source_lcao/module_deltaspin/cal_mw.cpp b/source/source_lcao/module_deltaspin/cal_mw.cpp index 1bac98d552..ac278029f5 100644 --- a/source/source_lcao/module_deltaspin/cal_mw.cpp +++ b/source/source_lcao/module_deltaspin/cal_mw.cpp @@ -2,7 +2,7 @@ #include "source_base/matrix.h" #include "source_base/name_angular.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include "source_base/tool_title.h" #include "source_base/timer.h" #include "source_pw/module_pwdft/onsite_projector.h" diff --git a/source/source_lcao/module_dftu/dftu.cpp b/source/source_lcao/module_dftu/dftu.cpp index 75f3e857a0..1497eca642 100644 --- a/source/source_lcao/module_dftu/dftu.cpp +++ b/source/source_lcao/module_dftu/dftu.cpp @@ -5,7 +5,7 @@ #include "source_base/global_function.h" #include "source_base/inverse_matrix.h" #include "source_base/memory.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include "source_base/timer.h" #include "source_estate/magnetism.h" #include "source_estate/module_charge/charge.h" diff --git a/source/source_lcao/module_dftu/dftu_hamilt.cpp b/source/source_lcao/module_dftu/dftu_hamilt.cpp index 5096376e35..9ba7fe1b14 100644 --- a/source/source_lcao/module_dftu/dftu_hamilt.cpp +++ b/source/source_lcao/module_dftu/dftu_hamilt.cpp @@ -1,5 +1,5 @@ #include "dftu.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include "source_io/module_parameter/parameter.h" #include "source_base/timer.h" #include "source_pw/module_pwdft/global.h" diff --git a/source/source_lcao/module_dftu/dftu_occup.cpp b/source/source_lcao/module_dftu/dftu_occup.cpp index aac3f745ad..1bc771d42f 100644 --- a/source/source_lcao/module_dftu/dftu_occup.cpp +++ b/source/source_lcao/module_dftu/dftu_occup.cpp @@ -5,7 +5,7 @@ #ifdef __LCAO #include "source_lcao/hamilt_lcao.h" #endif -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" namespace ModuleDFTU { diff --git a/source/source_lcao/module_lr/ao_to_mo_transformer/ao_to_mo_parallel.cpp b/source/source_lcao/module_lr/ao_to_mo_transformer/ao_to_mo_parallel.cpp index b326489387..7e614619db 100644 --- a/source/source_lcao/module_lr/ao_to_mo_transformer/ao_to_mo_parallel.cpp +++ b/source/source_lcao/module_lr/ao_to_mo_transformer/ao_to_mo_parallel.cpp @@ -1,6 +1,6 @@ #ifdef __MPI #include "ao_to_mo.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include "source_base/tool_title.h" #include "source_lcao/module_lr/utils/lr_util.h" #include "source_lcao/module_lr/utils/lr_util_print.h" diff --git a/source/source_lcao/module_lr/dm_trans/dm_trans_parallel.cpp b/source/source_lcao/module_lr/dm_trans/dm_trans_parallel.cpp index f58ae98092..ebc8f2c697 100644 --- a/source/source_lcao/module_lr/dm_trans/dm_trans_parallel.cpp +++ b/source/source_lcao/module_lr/dm_trans/dm_trans_parallel.cpp @@ -1,6 +1,6 @@ #ifdef __MPI #include "dm_trans.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include "source_base/tool_title.h" #include "source_lcao/module_lr/utils/lr_util.h" namespace LR diff --git a/source/source_lcao/module_lr/esolver_lrtd_lcao.cpp b/source/source_lcao/module_lr/esolver_lrtd_lcao.cpp index e1a5382071..6fb0d256eb 100644 --- a/source/source_lcao/module_lr/esolver_lrtd_lcao.cpp +++ b/source/source_lcao/module_lr/esolver_lrtd_lcao.cpp @@ -13,7 +13,7 @@ #include "source_io/print_info.h" #include "source_cell/module_neighbor/sltk_atom_arrange.h" #include "source_lcao/module_lr/utils/lr_util_print.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include "source_io/module_parameter/parameter.h" #include "source_lcao/module_lr/ri_benchmark/ri_benchmark.h" #include "source_lcao/module_lr/operator_casida/operator_lr_diag.h" // for precondition diff --git a/source/source_lcao/module_lr/utils/lr_util.cpp b/source/source_lcao/module_lr/utils/lr_util.cpp index 8d1cfdcfe5..ae2f00ffa3 100644 --- a/source/source_lcao/module_lr/utils/lr_util.cpp +++ b/source/source_lcao/module_lr/utils/lr_util.cpp @@ -1,7 +1,7 @@ #include "source_base/constants.h" #include "lr_util.h" #include "source_base/module_external/lapack_connector.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" namespace LR_Util { /// =================PHYSICS==================== diff --git a/source/source_lcao/module_rdmft/rdmft_tools.h b/source/source_lcao/module_rdmft/rdmft_tools.h index 8e2c10e932..7b1639f8e8 100644 --- a/source/source_lcao/module_rdmft/rdmft_tools.h +++ b/source/source_lcao/module_rdmft/rdmft_tools.h @@ -13,7 +13,7 @@ #include "source_lcao/module_gint/gint_k.h" #include "source_estate/module_pot/potential_new.h" #include "source_base/module_external/blas_connector.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include "source_base/parallel_2d.h" #include "source_basis/module_ao/parallel_orbitals.h" #include "source_base/parallel_reduce.h" diff --git a/source/source_lcao/module_ri/module_exx_symmetry/symmetry_rotation.cpp b/source/source_lcao/module_ri/module_exx_symmetry/symmetry_rotation.cpp index dd959dffcf..702b35b666 100644 --- a/source/source_lcao/module_ri/module_exx_symmetry/symmetry_rotation.cpp +++ b/source/source_lcao/module_ri/module_exx_symmetry/symmetry_rotation.cpp @@ -3,7 +3,7 @@ #include "source_io/module_parameter/parameter.h" #include #include "source_base/parallel_reduce.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include "source_base/tool_title.h" #include "source_base/timer.h" #include "source_base/mathzone.h" diff --git a/source/source_lcao/module_rt/band_energy.cpp b/source/source_lcao/module_rt/band_energy.cpp index 592bfe66bd..a88e7686bc 100644 --- a/source/source_lcao/module_rt/band_energy.cpp +++ b/source/source_lcao/module_rt/band_energy.cpp @@ -3,7 +3,7 @@ #include "evolve_elec.h" #include "source_base/module_external/lapack_connector.h" #include "source_base/module_container/ATen/kernels/blas.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include #include diff --git a/source/source_lcao/module_rt/evolve_elec.h b/source/source_lcao/module_rt/evolve_elec.h index fc19493811..7c9fc968b4 100644 --- a/source/source_lcao/module_rt/evolve_elec.h +++ b/source/source_lcao/module_rt/evolve_elec.h @@ -7,7 +7,7 @@ #include "source_base/module_container/ATen/core/tensor_map.h" // TensorMap #include "source_base/module_device/device.h" // base_device #include "source_base/module_device/memory_op.h" // memory operations -#include "source_base/scalapack_connector.h" // Cpxgemr2d +#include "source_base/module_external/scalapack_connector.h" // Cpxgemr2d #include "source_esolver/esolver_ks_lcao.h" #include "source_esolver/esolver_ks_lcao_tddft.h" #include "source_lcao/hamilt_lcao.h" diff --git a/source/source_lcao/module_rt/evolve_psi.cpp b/source/source_lcao/module_rt/evolve_psi.cpp index 4a96c3356c..2ac3c705e8 100644 --- a/source/source_lcao/module_rt/evolve_psi.cpp +++ b/source/source_lcao/module_rt/evolve_psi.cpp @@ -5,7 +5,7 @@ #include "source_base/module_external/lapack_connector.h" #include "source_base/module_container/ATen/kernels/blas.h" // cuBLAS handle #include "source_base/module_container/ATen/kernels/lapack.h" // cuSOLVER handle -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include "source_esolver/esolver_ks_lcao_tddft.h" // use gatherMatrix #include "source_lcao/hamilt_lcao.h" #include "source_pw/module_pwdft/global.h" diff --git a/source/source_lcao/module_rt/middle_hamilt.cpp b/source/source_lcao/module_rt/middle_hamilt.cpp index 8db463d7b3..810a8274e7 100644 --- a/source/source_lcao/module_rt/middle_hamilt.cpp +++ b/source/source_lcao/module_rt/middle_hamilt.cpp @@ -3,7 +3,7 @@ #include "source_base/module_external/lapack_connector.h" #include "source_base/module_container/ATen/kernels/blas.h" #include "source_base/module_device/memory_op.h" // memory operations -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include #include diff --git a/source/source_lcao/module_rt/norm_psi.cpp b/source/source_lcao/module_rt/norm_psi.cpp index ce497e377d..db06b9e992 100644 --- a/source/source_lcao/module_rt/norm_psi.cpp +++ b/source/source_lcao/module_rt/norm_psi.cpp @@ -2,7 +2,7 @@ #include "source_base/module_external/lapack_connector.h" #include "source_base/module_container/ATen/kernels/blas.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include #include diff --git a/source/source_lcao/module_rt/propagator.cpp b/source/source_lcao/module_rt/propagator.cpp index 7c33cee256..2200f4def3 100644 --- a/source/source_lcao/module_rt/propagator.cpp +++ b/source/source_lcao/module_rt/propagator.cpp @@ -5,7 +5,7 @@ #include "source_base/module_container/ATen/kernels/lapack.h" #include "source_base/module_container/ATen/kernels/memory.h" // memory operations (Tensor) #include "source_base/module_device/memory_op.h" // memory operations -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include "source_io/module_parameter/parameter.h" #include diff --git a/source/source_lcao/module_rt/propagator_cn2.cpp b/source/source_lcao/module_rt/propagator_cn2.cpp index d1c612d19b..04ba2fe6ea 100644 --- a/source/source_lcao/module_rt/propagator_cn2.cpp +++ b/source/source_lcao/module_rt/propagator_cn2.cpp @@ -3,7 +3,7 @@ #include "source_base/module_container/ATen/kernels/lapack.h" #include "source_base/module_container/ATen/kernels/memory.h" // memory operations (Tensor) #include "source_base/module_device/memory_op.h" // memory operations -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include "source_io/module_parameter/parameter.h" #include "propagator.h" diff --git a/source/source_lcao/module_rt/propagator_etrs.cpp b/source/source_lcao/module_rt/propagator_etrs.cpp index 7e1863c551..e9e1986cb9 100644 --- a/source/source_lcao/module_rt/propagator_etrs.cpp +++ b/source/source_lcao/module_rt/propagator_etrs.cpp @@ -3,7 +3,7 @@ #include "source_base/module_container/ATen/kernels/lapack.h" #include "source_base/module_container/ATen/kernels/memory.h" // memory operations (Tensor) #include "source_base/module_device/memory_op.h" // memory operations -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include "source_io/module_parameter/parameter.h" #include "propagator.h" diff --git a/source/source_lcao/module_rt/propagator_taylor.cpp b/source/source_lcao/module_rt/propagator_taylor.cpp index ba503074eb..5c51993b26 100644 --- a/source/source_lcao/module_rt/propagator_taylor.cpp +++ b/source/source_lcao/module_rt/propagator_taylor.cpp @@ -3,7 +3,7 @@ #include "source_base/module_container/ATen/kernels/lapack.h" #include "source_base/module_container/ATen/kernels/memory.h" // memory operations (Tensor) #include "source_base/module_device/memory_op.h" // memory operations -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include "source_io/module_parameter/parameter.h" #include "propagator.h" diff --git a/source/source_lcao/module_rt/solve_propagation.cpp b/source/source_lcao/module_rt/solve_propagation.cpp index 9710f236d8..61b7806532 100644 --- a/source/source_lcao/module_rt/solve_propagation.cpp +++ b/source/source_lcao/module_rt/solve_propagation.cpp @@ -3,7 +3,7 @@ #include #include "source_base/module_external/lapack_connector.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include "source_pw/module_pwdft/global.h" namespace module_rt diff --git a/source/source_lcao/module_rt/test/band_energy_test.cpp b/source/source_lcao/module_rt/test/band_energy_test.cpp index 31196432e3..d35f25ebef 100644 --- a/source/source_lcao/module_rt/test/band_energy_test.cpp +++ b/source/source_lcao/module_rt/test/band_energy_test.cpp @@ -1,7 +1,7 @@ #include "source_lcao/module_rt/band_energy.h" #include -#include +#include #include #include "source_basis/module_ao/parallel_orbitals.h" diff --git a/source/source_lcao/module_rt/test/middle_hamilt_test.cpp b/source/source_lcao/module_rt/test/middle_hamilt_test.cpp index b417b537a5..fcfcfbc3ab 100644 --- a/source/source_lcao/module_rt/test/middle_hamilt_test.cpp +++ b/source/source_lcao/module_rt/test/middle_hamilt_test.cpp @@ -5,7 +5,7 @@ #include "tddft_test.h" #include -#include +#include #include /************************************************ diff --git a/source/source_lcao/module_rt/test/norm_psi_test.cpp b/source/source_lcao/module_rt/test/norm_psi_test.cpp index 7d938de62a..2e99639e78 100644 --- a/source/source_lcao/module_rt/test/norm_psi_test.cpp +++ b/source/source_lcao/module_rt/test/norm_psi_test.cpp @@ -5,7 +5,7 @@ #include "tddft_test.h" #include -#include +#include #include /************************************************ diff --git a/source/source_lcao/module_rt/test/propagator_test1.cpp b/source/source_lcao/module_rt/test/propagator_test1.cpp index a652566b03..47829310a2 100644 --- a/source/source_lcao/module_rt/test/propagator_test1.cpp +++ b/source/source_lcao/module_rt/test/propagator_test1.cpp @@ -6,7 +6,7 @@ #include "source_io/module_parameter/parameter.h" #include "tddft_test.h" -#include +#include #include /************************************************ diff --git a/source/source_lcao/module_rt/test/propagator_test2.cpp b/source/source_lcao/module_rt/test/propagator_test2.cpp index 2cad6edcdc..ac67639b59 100644 --- a/source/source_lcao/module_rt/test/propagator_test2.cpp +++ b/source/source_lcao/module_rt/test/propagator_test2.cpp @@ -6,7 +6,7 @@ #include "source_io/module_parameter/parameter.h" #include "tddft_test.h" -#include +#include #include /************************************************ diff --git a/source/source_lcao/module_rt/test/propagator_test3.cpp b/source/source_lcao/module_rt/test/propagator_test3.cpp index 58c742b328..bea699bc99 100644 --- a/source/source_lcao/module_rt/test/propagator_test3.cpp +++ b/source/source_lcao/module_rt/test/propagator_test3.cpp @@ -6,7 +6,7 @@ #include "source_io/module_parameter/parameter.h" #include "tddft_test.h" -#include +#include #include /************************************************ diff --git a/source/source_lcao/module_rt/test/tddft_test.cpp b/source/source_lcao/module_rt/test/tddft_test.cpp index b1bb924406..ddab0a437e 100644 --- a/source/source_lcao/module_rt/test/tddft_test.cpp +++ b/source/source_lcao/module_rt/test/tddft_test.cpp @@ -4,7 +4,7 @@ #include #include "source_base/module_external/blacs_connector.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include "source_basis/module_ao/parallel_orbitals.h" /************************************************ diff --git a/source/source_lcao/module_rt/test/upsi_test1.cpp b/source/source_lcao/module_rt/test/upsi_test1.cpp index e264cc5be6..444196d8b6 100644 --- a/source/source_lcao/module_rt/test/upsi_test1.cpp +++ b/source/source_lcao/module_rt/test/upsi_test1.cpp @@ -4,7 +4,7 @@ #include "tddft_test.h" #include -#include +#include #include #define doublethreshold 1e-8 diff --git a/source/source_lcao/module_rt/test/upsi_test2.cpp b/source/source_lcao/module_rt/test/upsi_test2.cpp index ebc850984d..716e7aa771 100644 --- a/source/source_lcao/module_rt/test/upsi_test2.cpp +++ b/source/source_lcao/module_rt/test/upsi_test2.cpp @@ -4,7 +4,7 @@ #include "tddft_test.h" #include -#include +#include #include #define doublethreshold 1e-8 diff --git a/source/source_lcao/module_rt/test/upsi_test3.cpp b/source/source_lcao/module_rt/test/upsi_test3.cpp index 52f1804d21..9a2621a0db 100644 --- a/source/source_lcao/module_rt/test/upsi_test3.cpp +++ b/source/source_lcao/module_rt/test/upsi_test3.cpp @@ -4,7 +4,7 @@ #include "tddft_test.h" #include -#include +#include #include #define doublethreshold 1e-8 diff --git a/source/source_lcao/module_rt/upsi.cpp b/source/source_lcao/module_rt/upsi.cpp index 6b438a903f..e155757c41 100644 --- a/source/source_lcao/module_rt/upsi.cpp +++ b/source/source_lcao/module_rt/upsi.cpp @@ -2,7 +2,7 @@ #include "source_base/module_external/lapack_connector.h" #include "source_base/module_container/ATen/kernels/blas.h" -#include "source_base/scalapack_connector.h" +#include "source_base/module_external/scalapack_connector.h" #include #include