[Refactor] Move module_parameter to source_io. Reorganize source_lcao (#6358)

* Move module_parameter to source_io

* Move operator_lcao out and rename

* Modify source_lcao folder structure

* Fix test probelm

* Fix Conflict and fix compilation

Author: Critsium-xy

python/pyabacus/CMakeLists.txt

@@ -79,7 +79,7 @@ set(BASE_BINARY_DIR "${PROJECT_SOURCE_DIR}/build/base")
 add_subdirectory(${ABACUS_SOURCE_DIR}/source_base ${BASE_BINARY_DIR})
 # add parameter
 set(PARAMETER_BINARY_DIR "${PROJECT_SOURCE_DIR}/build/parameter")
-add_subdirectory(${ABACUS_SOURCE_DIR}/module_parameter ${PARAMETER_BINARY_DIR})
+add_subdirectory(${ABACUS_SOURCE_DIR}/source_io/module_parameter ${PARAMETER_BINARY_DIR})
 # add orb
 set(ORB_BINARY_DIR "${PROJECT_SOURCE_DIR}/build/orb")
 add_subdirectory(${ABACUS_SOURCE_DIR}/source_basis/module_ao ${ORB_BINARY_DIR})

python/pyabacus/CONTRIBUTING.md

@@ -15,7 +15,7 @@ add_subdirectory(source_lcao/module_gint)
 add_subdirectory(source_io)
 add_subdirectory(source_relax)
 add_subdirectory(source_lcao/module_ri)
-add_subdirectory(module_parameter)
+add_subdirectory(source_io/module_parameter)
 add_subdirectory(module_lr)
 
 # add by jghan

source/CMakeLists.txt

@@ -54,12 +54,12 @@ VPATH=./src_global:\
 ./source_pw/module_pwdft/module_exx_helper:\
 ./source_pw/module_stodft/kernels:\
 ./source_lcao/module_hcontainer:\
-./source_lcao/hamilt_lcaodft:\
+./source_lcao:\
 ./source_lcao/module_rt:\
 ./source_lcao/module_deepks:\
 ./source_lcao/module_dftu:\
 ./source_lcao/module_deltaspin:\
-./source_lcao/hamilt_lcaodft/operator_lcao:\
+./source_lcao/module_operator_lcao:\
 ./source_lcao/module_gint:\
 ./source_lcao/module_gint/temp_gint:\
 ./source_relax:\
@@ -68,7 +68,7 @@ VPATH=./src_global:\
 ./source_io/json_output:\
 ./src_ri:\
 ./source_lcao/module_ri:\
-./module_parameter:\
+./source_io/module_parameter:\
 ./module_lr:\
 ./module_lr/ao_to_mo_transformer:\
 ./module_lr/dm_trans:\

source/Makefile.Objects

@@ -1,6 +1,6 @@
 #include "source_estate/module_dm/density_matrix.h"
 #include "source_base/timer.h"
-#include "module_parameter/parameter.h"
+#include "source_io/module_parameter/parameter.h"
 #include "source_base/libm/libm.h"
 namespace elecstate
 {

source/module_lr/dm_trans/dmr_complex.cpp

@@ -7,14 +7,14 @@
 #include "module_lr/hsolver_lrtd.hpp"
 #include "module_lr/lr_spectrum.h"
 #include <memory>
-#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h"
+#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_base/scalapack_connector.h"
-#include "module_parameter/parameter.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
 

source/module_lr/esolver_lrtd_lcao.cpp

@@ -1,6 +1,6 @@
 #pragma once
 #include "source_esolver/esolver_fp.h"
-#include "module_parameter/input_parameter.h"
+#include "source_io/module_parameter/input_parameter.h"
 #include "source_cell/unitcell.h"
 #include "source_hamilt/hamilt.h"
 #include "source_estate/elecstate.h"

source/module_lr/esolver_lrtd_lcao.h

@@ -1,5 +1,5 @@
 #pragma once
-#include "module_parameter/parameter.h"
+#include "source_io/module_parameter/parameter.h"
 #include "source_hsolver/diago_david.h"
 #include "source_hsolver/diago_dav_subspace.h"
 #include "source_hsolver/diago_cg.h"

source/module_lr/hsolver_lrtd.hpp

@@ -1,6 +1,6 @@
 #include "lr_spectrum.h"
 #include "module_lr/utils/lr_util.h"
-#include "module_parameter/parameter.h"
+#include "source_io/module_parameter/parameter.h"
 #include "module_lr/dm_trans/dm_trans.h"
 #include "source_base/parallel_reduce.h"
 #include "module_lr/utils/lr_util.h"

source/module_lr/lr_spectrum.cpp

@@ -2,7 +2,7 @@
 #include "module_lr/dm_trans/dm_trans.h"
 #include "module_lr/utils/lr_util_hcontainer.h"
 #include "math.h"
-#include "module_parameter/parameter.h"
+#include "source_io/module_parameter/parameter.h"
 #include "source_lcao/module_hcontainer/hcontainer_funcs.h"
 namespace LR
 {