[Refactor] Move module_ri to source_lcao/module_ri and module_rdmft to source_lcao/module_rdmft and correct some documents

docs/CONTRIBUTING.md

@@ -71,7 +71,8 @@ For those who are interested in the source code, the following figure shows the
 |   |-- module_dftu             The module for defining the Hamiltonian in DFT+U calculations.
 |   |-- module_gint             The module for performing grid integral in LCAO calculations.
 |   |-- module_hcontainer       The module for storing the Hamiltonian matrix in LCAO calculations.
-|   `-- module_tddft            The module for defining the Hamiltonian in TDDFT calculations.
+|   |-- module_tddft            The module for defining the Hamiltonian in TDDFT calculations.
+|   `-- module_ri               The module for performing RI calculations.
 |-- source_pw            The module for defining the Hamiltonian in PW calculations.
 |   |-- hamilt_ofdft            The module for defining the Hamiltonian in OFDFT calculations.
 |   |-- hamilt_pwdft            The module for defining the Hamiltonian in PW-DFT calculations.
@@ -82,10 +83,7 @@ For those who are interested in the source code, the following figure shows the
 |-- source_io                   The module for reading of INPUT files and output properties including band structure, density of states, charge density, etc.
 |-- source_md                   The module for performing molecular dynamics.
 |-- source_psi                  The module for defining the wave function and its operations.
-|-- source_relax                The module for performing structural optimization.
-|   |-- relax_new               The module for performing structural optimization with new algorithm, optimized for cell and ion simultaneously.
-|   `-- relax_old               The module for performing structural optimization with old algorithm, optimized for cell and ion separately.
-|-- module_ri                   The module for performing RI calculations.
+`-- source_relax                The module for performing structural optimization, optimized for cell and ion simultaneously.
 ```
 
 ## Submitting an Issue

source/CMakeLists.txt

@@ -14,12 +14,12 @@ add_subdirectory(source_esolver)
 add_subdirectory(source_lcao/module_gint)
 add_subdirectory(source_io)
 add_subdirectory(source_relax)
-add_subdirectory(module_ri)
+add_subdirectory(source_lcao/module_ri)
 add_subdirectory(module_parameter)
 add_subdirectory(module_lr)
 
 # add by jghan
-add_subdirectory(module_rdmft)
+add_subdirectory(source_lcao/module_rdmft)
 
 add_library(
     driver

source/Makefile.Objects

@@ -67,15 +67,15 @@ VPATH=./src_global:\
 ./source_io:\
 ./source_io/json_output:\
 ./src_ri:\
-./module_ri:\
+./source_lcao/module_ri:\
 ./module_parameter:\
 ./module_lr:\
 ./module_lr/ao_to_mo_transformer:\
 ./module_lr/dm_trans:\
 ./module_lr/operator_casida:\
 ./module_lr/potentials:\
 ./module_lr/utils:\
-./module_rdmft:\
+./source_lcao/module_rdmft:\
 ./\
 
 OBJS_ABACUS_PW=${OBJS_MAIN}\

source/module_lr/esolver_lrtd_lcao.h

@@ -20,7 +20,7 @@
 #include "source_lcao/module_gint/temp_gint/gint_info.h"
 #ifdef __EXX
 // #include <RI/physics/Exx.h>
-#include "module_ri/Exx_LRI.h"
+#include "source_lcao/module_ri/Exx_LRI.h"
 #endif
 namespace LR
 {

source/module_lr/hamilt_casida.h

@@ -9,7 +9,7 @@
 #ifdef __EXX
 #include "module_lr/operator_casida/operator_lr_exx.h"
 #include "module_lr/ri_benchmark/operator_ri_hartree.h"
-#include "module_ri/LRI_CV_Tools.h"
+#include "source_lcao/module_ri/LRI_CV_Tools.h"
 #endif
 namespace LR
 {

source/module_lr/operator_casida/operator_lr_exx.h

@@ -2,7 +2,7 @@
 #pragma once
 #include "source_hamilt/operator.h"
 #include "source_estate/module_dm/density_matrix.h"
-#include "module_ri/Exx_LRI.h"
+#include "source_lcao/module_ri/Exx_LRI.h"
 #include "module_lr/utils/lr_util.h"
 namespace LR
 {

source/source_base/abfs-vector3_order.h

@@ -6,7 +6,7 @@
 #ifndef ABFS_VECTOR3_ORDER_H
 #define ABFS_VECTOR3_ORDER_H
 
-#include "module_ri/abfs.h"
+#include "source_lcao/module_ri/abfs.h"
 
 // mohan comment out 2021-02-06
 //#include <boost/archive/binary_oarchive.hpp>

source/source_base/test/abfs-vector3_order_test.cpp

@@ -1,7 +1,7 @@
 #include "source_base/abfs-vector3_order.h"
 #include "source_base/vector3.h"
 #include "gtest/gtest.h"
-#include "module_ri/abfs.h"
+#include "source_lcao/module_ri/abfs.h"
 
 /************************************************
  *  unit test of functions in class Abfs::vector3_order

source/source_cell/bcast_cell.cpp

@@ -2,7 +2,7 @@
 #include "source_base/parallel_common.h"
 #include "module_parameter/parameter.h"
 #ifdef __EXX
-#include "module_ri/serialization_cereal.h"
+#include "source_lcao/module_ri/serialization_cereal.h"
 #include "source_pw/hamilt_pwdft/global.h"
 #endif
 namespace unitcell

source/source_cell/read_atom_species.cpp

@@ -4,7 +4,7 @@
 #include "source_base/tool_title.h"
 #ifdef __EXX
 #include "source_pw/hamilt_pwdft/global.h"
-#include "module_ri/serialization_cereal.h"
+#include "source_lcao/module_ri/serialization_cereal.h"
 #endif
 namespace unitcell
 {

source/source_esolver/esolver_ks_lcao.cpp

@@ -59,7 +59,7 @@
 #include "source_hsolver/hsolver_lcao.h"
 
 // test RDMFT
-#include "module_rdmft/rdmft.h"
+#include "source_lcao/module_rdmft/rdmft.h"
 
 #include "source_lcao/module_gint/temp_gint/gint_info.h"
 

source/source_esolver/esolver_ks_lcao.h

@@ -22,12 +22,12 @@
 
 // for EXX
 #ifdef __EXX
-#include "module_ri/Exx_LRI_interface.h"
-#include "module_ri/Mix_DMk_2D.h"
+#include "source_lcao/module_ri/Exx_LRI_interface.h"
+#include "source_lcao/module_ri/Mix_DMk_2D.h"
 #endif
 
 // for RDMFT
-#include "module_rdmft/rdmft.h"
+#include "source_lcao/module_rdmft/rdmft.h"
 
 #include <memory>
 

source/source_esolver/esolver_ks_lcaopw.h

@@ -4,7 +4,7 @@
 #include "source_hsolver/hsolver_lcaopw.h"
 
 #ifdef __EXX
-#include "module_ri/exx_lip.h"
+#include "source_lcao/module_ri/exx_lip.h"
 #endif
 namespace ModuleESolver
 {

source/source_hamilt/module_xc/exx_info.h

@@ -1,7 +1,7 @@
 #ifndef EXX_INFO_H
 #define EXX_INFO_H
 
-#include "module_ri/conv_coulomb_pot_k.h"
+#include "source_lcao/module_ri/conv_coulomb_pot_k.h"
 #include "xc_functional.h"
 
 #include <vector>

source/source_io/ctrl_output_lcao.cpp

@@ -24,10 +24,10 @@
 #include "source_lcao/module_deepks/LCAO_deepks_interface.h"
 #endif
 #ifdef __EXX
-#include "module_ri/Exx_LRI_interface.h" // use EXX codes
-#include "module_ri/RPA_LRI.h" // use RPA code
+#include "source_lcao/module_ri/Exx_LRI_interface.h" // use EXX codes
+#include "source_lcao/module_ri/RPA_LRI.h" // use RPA code
 #endif
-#include "module_rdmft/rdmft.h" // use RDMFT codes
+#include "source_lcao/module_rdmft/rdmft.h" // use RDMFT codes
 #include "source_io/to_qo.h" // use toQO
 
 namespace ModuleIO

source/source_io/ctrl_output_lcao.h

@@ -12,9 +12,9 @@
 #include "source_lcao/module_gint/gint_k.h" // use Gint_k
 #include "source_basis/module_pw/pw_basis_k.h" // use ModulePW::PW_Basis_K and ModulePW::PW_Basis
 #include "source_pw/hamilt_pwdft/structure_factor.h" // use Structure_Factor 
-#include "module_rdmft/rdmft.h" // use RDMFT codes
+#include "source_lcao/module_rdmft/rdmft.h" // use RDMFT codes
 #ifdef __EXX
-#include "module_ri/Exx_LRI_interface.h" // use EXX codes
+#include "source_lcao/module_ri/Exx_LRI_interface.h" // use EXX codes
 #endif
 
 namespace ModuleIO

source/source_io/input_conv.cpp

@@ -15,7 +15,7 @@
 #include <algorithm>
 
 #ifdef __EXX
-#include "module_ri/exx_abfs-jle.h"
+#include "source_lcao/module_ri/exx_abfs-jle.h"
 #endif
 
 #include "source_lcao/module_dftu/dftu.h"

source/source_io/restart_exx_csr.h

@@ -1,7 +1,7 @@
 #pragma once
 #include "source_base/abfs-vector3_order.h"
 #include "source_cell/unitcell.h"
-#include "module_ri/serialization_cereal.h"
+#include "source_lcao/module_ri/serialization_cereal.h"
 #include <RI/global/Tensor.h>
 #include <map>
 

source/source_io/restart_exx_csr.hpp

@@ -3,7 +3,7 @@
 #include "source_cell/unitcell.h"
 #include "source_io/csr_reader.h"
 #include "source_io/write_HS_sparse.h"
-#include "module_ri/serialization_cereal.h"
+#include "source_lcao/module_ri/serialization_cereal.h"
 #include <RI/global/Tensor.h>
 #include <map>
 

source/source_io/write_vxc_r.hpp

@@ -8,7 +8,7 @@
 #include "source_io/write_HS_sparse.h"
 #ifdef __EXX
 #include "source_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h"
-#include "module_ri/RI_2D_Comm.h"
+#include "source_lcao/module_ri/RI_2D_Comm.h"
 #endif
 
 #ifndef TGINT_H

source/source_lcao/hamilt_lcaodft/FORCE_STRESS.h

@@ -11,7 +11,7 @@
 #include "source_io/input_conv.h"
 #include "source_psi/psi.h"
 #ifdef __EXX
-#include "module_ri/Exx_LRI_interface.h"
+#include "source_lcao/module_ri/Exx_LRI_interface.h"
 #endif
 #include "force_stress_arrays.h"
 #include "source_lcao/module_gint/gint_gamma.h"

source/source_lcao/hamilt_lcaodft/LCAO_hamilt.hpp

@@ -7,7 +7,7 @@
 #include "source_base/global_variable.h"
 #include "source_base/timer.h"
 #include "source_lcao/hamilt_lcaodft/spar_exx.h"
-#include "module_ri/RI_2D_Comm.h"
+#include "source_lcao/module_ri/RI_2D_Comm.h"
 
 #include <RI/global/Global_Func-2.h>
 #include <RI/ri/Cell_Nearest.h>

source/source_lcao/hamilt_lcaodft/hamilt_lcao.cpp

@@ -15,7 +15,7 @@
 #endif
 
 #ifdef __EXX
-#include "module_ri/Exx_LRI_interface.h"
+#include "source_lcao/module_ri/Exx_LRI_interface.h"
 #include "operator_lcao/op_exx_lcao.h"
 #endif
 

source/source_lcao/hamilt_lcaodft/hamilt_lcao.h

@@ -19,7 +19,7 @@
 #endif
 
 #ifdef __EXX
-#include "module_ri/Exx_LRI.h"
+#include "source_lcao/module_ri/Exx_LRI.h"
 #endif
 namespace hamilt
 {

source/source_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.hpp

@@ -4,7 +4,7 @@
 
 #include "op_exx_lcao.h"
 #include "module_parameter/parameter.h"
-#include "module_ri/RI_2D_Comm.h"
+#include "source_lcao/module_ri/RI_2D_Comm.h"
 #include "source_pw/hamilt_pwdft/global.h"
 #include "source_hamilt/module_xc/xc_functional.h"
 #include "source_io/restart_exx_csr.h"

source/module_rdmft/rdmft.cpp → source/source_lcao/module_rdmft/rdmft.cpp

@@ -4,7 +4,7 @@
 //==========================================================
 
 #include "rdmft.h"
-#include "module_rdmft/rdmft_tools.h"
+#include "source_lcao/module_rdmft/rdmft_tools.h"
 #include "source_base/timer.h"
 #include "source_pw/hamilt_pwdft/global.h"
 #include "source_base/parallel_reduce.h"

source/module_rdmft/rdmft.h → source/source_lcao/module_rdmft/rdmft.h

@@ -23,8 +23,8 @@
 #include "source_lcao/hamilt_lcaodft/hs_matrix_k.hpp"
 
 #ifdef __EXX
-#include "module_ri/Exx_LRI.h"
-#include "module_ri/module_exx_symmetry/symmetry_rotation.h"
+#include "source_lcao/module_ri/Exx_LRI.h"
+#include "source_lcao/module_ri/module_exx_symmetry/symmetry_rotation.h"
 // there are some operator reload to print data in different formats
 #endif
 

source/module_rdmft/rdmft_pot.cpp → source/source_lcao/module_rdmft/rdmft_pot.cpp

@@ -4,12 +4,12 @@
 //==========================================================
 
 #include "rdmft.h"
-#include "module_rdmft/rdmft_tools.h"
+#include "source_lcao/module_rdmft/rdmft_tools.h"
 #include "source_psi/psi.h"
 #include "source_estate/module_dm/cal_dm_psi.h"
 
 #ifdef __EXX
-#include "module_ri/RI_2D_Comm.h"
+#include "source_lcao/module_ri/RI_2D_Comm.h"
 #include "source_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h"
 #endif
 #include "source_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.h"

source/module_rdmft/rdmft_tools.cpp → source/source_lcao/module_rdmft/rdmft_tools.cpp

@@ -2,7 +2,7 @@
 // Author: Jingang Han
 // DATE : 2024-03-11
 //==========================================================
-#include "module_rdmft/rdmft_tools.h"
+#include "source_lcao/module_rdmft/rdmft_tools.h"
 #include "source_pw/hamilt_pwdft/global.h"
 // used by class Veff_rdmft
 #include "source_base/tool_title.h"

source/module_rdmft/rdmft_tools.h → source/source_lcao/module_rdmft/rdmft_tools.h

@@ -27,8 +27,8 @@
 
 
 #ifdef __EXX
-#include "module_ri/RI_2D_Comm.h"
-#include "module_ri/Exx_LRI.h"
+#include "source_lcao/module_ri/RI_2D_Comm.h"
+#include "source_lcao/module_ri/Exx_LRI.h"
 // there are some operator reload to print data in different formats
 #endif
 

source/module_rdmft/update_state_rdmft.cpp → source/source_lcao/module_rdmft/update_state_rdmft.cpp

@@ -4,7 +4,7 @@
 //==========================================================
 
 #include "rdmft.h"
-#include "module_rdmft/rdmft_tools.h"
+#include "source_lcao/module_rdmft/rdmft_tools.h"
 #include "source_estate/module_dm/cal_dm_psi.h"
 #include "source_estate/module_dm/density_matrix.h"
 #include "source_estate/module_charge/symmetry_rho.h"

source/module_ri/ABFs_Construct-PCA.cpp → source/source_lcao/module_ri/ABFs_Construct-PCA.cpp

@@ -1,12 +1,12 @@
 #include "ABFs_Construct-PCA.h"
 
 #include "exx_abfs-abfs_index.h"
-#include "../source_base/lapack_connector.h"
-#include "../source_base/global_function.h"
-#include "../source_base/element_basis_index.h"
-#include "../source_base/matrix.h"
-#include "../module_ri/Matrix_Orbs11.h"
-#include "../module_ri/Matrix_Orbs21.h"
+#include "../../source_base/lapack_connector.h"
+#include "../../source_base/global_function.h"
+#include "../../source_base/element_basis_index.h"
+#include "../../source_base/matrix.h"
+#include "../../source_lcao/module_ri/Matrix_Orbs11.h"
+#include "../../source_lcao/module_ri/Matrix_Orbs21.h"
 
 #include <cassert>
 #include <limits>

source/module_ri/ABFs_Construct-PCA.h → source/source_lcao/module_ri/ABFs_Construct-PCA.h

@@ -1,7 +1,7 @@
 #ifndef ABFS_CONSTRUCT_PCA_H
 #define ABFS_CONSTRUCT_PCA_H
 
-#include "../source_basis/module_ao/ORB_read.h"
+#include "../../source_basis/module_ao/ORB_read.h"
 #include "source_cell/unitcell.h"
 #include <vector>
 #include <RI/global/Tensor.h>

source/module_ri/Exx_LRI.hpp → source/source_lcao/module_ri/Exx_LRI.hpp

@@ -10,13 +10,13 @@
 #include "Exx_LRI.h"
 #include "RI_2D_Comm.h"
 #include "RI_Util.h"
-#include "module_ri/exx_abfs-construct_orbs.h"
-#include "module_ri/exx_abfs-io.h"
-#include "module_ri/conv_coulomb_pot_k.h"
+#include "source_lcao/module_ri/exx_abfs-construct_orbs.h"
+#include "source_lcao/module_ri/exx_abfs-io.h"
+#include "source_lcao/module_ri/conv_coulomb_pot_k.h"
 #include "source_base/tool_title.h"
 #include "source_base/timer.h"
-#include "module_ri/serialization_cereal.h"
-#include "module_ri/Mix_DMk_2D.h"
+#include "source_lcao/module_ri/serialization_cereal.h"
+#include "source_lcao/module_ri/Mix_DMk_2D.h"
 #include "source_basis/module_ao/parallel_orbitals.h"
 
 #include <RI/distribute/Distribute_Equally.h>

source/module_ri/Exx_LRI_interface.h → source/source_lcao/module_ri/Exx_LRI_interface.h

@@ -2,8 +2,8 @@
 #define EXX_LRI_INTERFACE_H
 
 #include "Exx_LRI.h"
-#include "module_ri/Mix_DMk_2D.h"
-#include "module_ri/module_exx_symmetry/symmetry_rotation.h"
+#include "source_lcao/module_ri/Mix_DMk_2D.h"
+#include "source_lcao/module_ri/module_exx_symmetry/symmetry_rotation.h"
 #include <memory>
 
 class LCAO_Matrix;