Title: refactor(rpa): move LibRPA producer into module_rpa

source/CMakeLists.txt

@@ -572,6 +572,7 @@ add_subdirectory(source_esolver)
 add_subdirectory(source_io)
 add_subdirectory(source_relax)
 add_subdirectory(source_lcao/module_ri)
+add_subdirectory(source_lcao/module_rpa)
 add_subdirectory(source_io/module_parameter)
 add_subdirectory(source_lcao/module_lr)
 add_subdirectory(source_lcao/module_rdmft) # add by jghan
@@ -800,6 +801,9 @@ if(ENABLE_MLALGO)
 endif()
 if(ENABLE_LIBRI)
   target_link_libraries(${ABACUS_BIN_NAME} PRIVATE ri module_exx_symmetry)
+  if(ENABLE_LCAO)
+    target_link_libraries(${ABACUS_BIN_NAME} PRIVATE rpa librpa_io)
+  endif()
 endif()
 if(ENABLE_JSON)
   target_link_libraries(${ABACUS_BIN_NAME} PRIVATE json_output)

source/Makefile

@@ -144,6 +144,9 @@ endif
 ifdef LIBRI_DIR
     INCLUDES += -I${LIBRI_DIR}/include
     INCLUDES += -I${LIBCOMM_DIR}/include
+    INCLUDES += -I${ABACUS_ROOT}source_lcao/module_ri
+    INCLUDES += -I${ABACUS_ROOT}source_lcao/module_rpa
+    INCLUDES += -I${ABACUS_ROOT}source_lcao/module_rpa/module_librpa_io
     HONG                += -DUSE_LIBRI
     HONG += -D__EXX -DEXX_H_COMM=2 -DEXX_DM=3 -DTEST_EXX_LCAO=0 -DTEST_EXX_RADIAL=1
 endif
@@ -241,7 +244,7 @@ HONG += -D__SELINV -DMETIS
 
 ifeq ($(MPI), ON)
     ifdef LIBRI_DIR
-        OBJS_ABACUS += $(OBJS_MODULE_RI) $(OBJS_BSE) ${OBJS_SRC_RI}
+        OBJS_ABACUS += $(OBJS_MODULE_RI) $(OBJS_MODULE_RPA) $(OBJS_BSE) ${OBJS_SRC_RI}
     endif
 endif
 

source/Makefile.Objects

@@ -76,6 +76,8 @@ VPATH=./src_global:\
 ./src_ri:\
 ./source_lcao/module_ri:\
 ./source_lcao/module_ri/module_exx_symmetry:\
+./source_lcao/module_rpa:\
+./source_lcao/module_rpa/module_librpa_io:\
 ./source_lcao/module_bse:\
 ./source_io/module_parameter:\
 ./source_io/module_efield:\
@@ -857,9 +859,12 @@ OBJS_MODULE_RI=conv_coulomb_pot_k.o\
       gaussian_abfs.o\
       exx_lri_detail.o\
       ri_util.o\
-      rpa_lri.o\
+      singular_value.o\
+
+OBJS_MODULE_RPA=rpa_lri.o\
       rpa_lri_detail.o\
       rpa_lri_band_io.o\
+      rpa_lri_coeff_v1.o\
       rpa_lri_mpi_layout.o\
       rpa_lri_wfc_mpi.o\
       rpa_lri_bz_io.o\
@@ -870,12 +875,14 @@ OBJS_MODULE_RI=conv_coulomb_pot_k.o\
       rpa_lri_output.o\
       rpa_lri_bz.o\
       rpa_lri_sym.o\
+      librpa_bz_sampling.o\
+      librpa_stru_symmetry.o\
+      librpa_stru_units.o\
       rpa_lri_coeff_io.o\
       rpa_lri_velocity.o\
       rpa_lri_basis.o\
       rpa_lri_eigenvector_v1.o\
       rpa_lri_eigenvector.o\
-      singular_value.o\
 
 OBJS_BSE=esolver_lr_lcao_bse.o\
     hamilt_bse.o\

source/source_io/module_ctrl/ctrl_scf_lcao.cpp

@@ -37,7 +37,7 @@
 #endif
 #ifdef __EXX
 #include "source_lcao/module_ri/exx_lri_interface.h" // use EXX codes
-#include "source_lcao/module_ri/rpa_lri.h"           // use RPA code
+#include "source_lcao/module_rpa/rpa_lri.h"          // use RPA code
 #endif
 #include "../module_qo/to_qo.h"                // use toQO
 #include "source_lcao/module_rdmft/rdmft.h" // use RDMFT codes

source/source_lcao/module_ri/CMakeLists.txt

@@ -23,25 +23,6 @@ if (ENABLE_LIBRI)
         singular_value.cpp
         exx_lri_detail.cpp
         ri_util.cpp
-        rpa_lri.cpp
-        rpa_lri_detail.cpp
-        rpa_lri_band_io.cpp
-        rpa_lri_coeff_v1.cpp
-        rpa_lri_bz_io.cpp
-        rpa_lri_mpi_layout.cpp
-        rpa_lri_wfc_mpi.cpp
-        rpa_lri_coulomb.cpp
-        rpa_lri_coulomb_io.cpp
-        rpa_lri_overlap.cpp
-        rpa_lri_overlap_io.cpp
-        rpa_lri_output.cpp
-        rpa_lri_bz.cpp
-        rpa_lri_sym.cpp
-        rpa_lri_coeff_io.cpp
-        rpa_lri_velocity.cpp
-        rpa_lri_basis.cpp
-        rpa_lri_eigenvector_v1.cpp
-        rpa_lri_eigenvector.cpp
     )
   endif()
   add_library(

source/source_lcao/module_ri/unittests/CMakeLists.txt

@@ -16,15 +16,5 @@ AddTest(
   LIBS parameter
   SOURCES test_abfs_vector3_order.cpp
 )
-AddTest(
-  TARGET MODULE_RI_rpa_lri_detail_test
-  LIBS parameter base device
-  SOURCES test_rpa_lri_detail.cpp ../rpa_lri_detail.cpp ../rpa_lri_coeff_v1.cpp ../rpa_lri_bz_io.cpp
-)
-AddTest(
-  TARGET MODULE_RI_rpa_lri_band_io_test
-  LIBS parameter base device
-  SOURCES test_rpa_lri_band_io.cpp ../rpa_lri_band_io.cpp
-)
 file(COPY "${CMAKE_CURRENT_SOURCE_DIR}/support"
      DESTINATION "${CMAKE_CURRENT_BINARY_DIR}")

source/source_lcao/module_rpa/CMakeLists.txt

@@ -0,0 +1,42 @@
+if(NOT ENABLE_LIBRI OR NOT ENABLE_LCAO)
+  return()
+endif()
+
+add_subdirectory(module_librpa_io)
+
+add_library(rpa OBJECT
+  rpa_lri.cpp
+  rpa_lri_detail.cpp
+  rpa_lri_band_io.cpp
+  rpa_lri_coeff_v1.cpp
+  rpa_lri_bz_io.cpp
+  rpa_lri_mpi_layout.cpp
+  rpa_lri_wfc_mpi.cpp
+  rpa_lri_coulomb.cpp
+  rpa_lri_coulomb_io.cpp
+  rpa_lri_overlap.cpp
+  rpa_lri_overlap_io.cpp
+  rpa_lri_output.cpp
+  rpa_lri_bz.cpp
+  rpa_lri_sym.cpp
+  rpa_lri_coeff_io.cpp
+  rpa_lri_velocity.cpp
+  rpa_lri_basis.cpp
+  rpa_lri_eigenvector_v1.cpp
+  rpa_lri_eigenvector.cpp
+)
+target_include_directories(rpa PRIVATE
+  ${ABACUS_SOURCE_DIR}
+  ${ABACUS_SOURCE_DIR}/source_lcao/module_ri
+  ${CMAKE_CURRENT_SOURCE_DIR}
+  ${CMAKE_CURRENT_SOURCE_DIR}/module_librpa_io
+)
+target_link_libraries(rpa PRIVATE ri librpa_io)
+
+if(BUILD_TESTING AND ENABLE_MPI)
+  add_subdirectory(unittests)
+endif()
+
+if(ENABLE_COVERAGE)
+  add_coverage(rpa)
+endif()

source/source_lcao/module_rpa/module_librpa_io/CMakeLists.txt

@@ -0,0 +1,13 @@
+add_library(librpa_io OBJECT
+  librpa_bz_sampling.cpp
+  librpa_stru_symmetry.cpp
+  librpa_stru_units.cpp
+)
+target_include_directories(librpa_io PUBLIC
+  ${ABACUS_SOURCE_DIR}
+  ${CMAKE_CURRENT_SOURCE_DIR}
+)
+
+if(BUILD_TESTING AND ENABLE_MPI)
+  add_subdirectory(unittests)
+endif()

source/source_lcao/module_rpa/module_librpa_io/librpa_bz_sampling.cpp

@@ -0,0 +1,18 @@
+#include "librpa_bz_sampling.h"
+
+#include "source_base/constants.h"
+
+#include <cmath>
+#include <stdexcept>
+
+namespace RpaLriDetail
+{
+ModuleBase::Vector3<double> librpa_cartesian_kvec(const ModuleBase::Vector3<double>& kvec_c, const double lat0_bohr)
+{
+    if (!std::isfinite(lat0_bohr) || lat0_bohr <= 0.0)
+    {
+        throw std::invalid_argument("LibRPA BZ output requires a positive lattice constant.");
+    }
+    return kvec_c * (ModuleBase::TWO_PI / lat0_bohr);
+}
+} // namespace RpaLriDetail

source/source_lcao/module_rpa/module_librpa_io/librpa_bz_sampling.h

@@ -0,0 +1,12 @@
+#ifndef LIBRPA_BZ_SAMPLING_H
+#define LIBRPA_BZ_SAMPLING_H
+
+#include "source_base/vector3.h"
+
+namespace RpaLriDetail
+{
+ModuleBase::Vector3<double> librpa_cartesian_kvec(const ModuleBase::Vector3<double>& kvec_c,
+                                                  double lat0_bohr);
+} // namespace RpaLriDetail
+
+#endif