deepmodeling · mohanchen · Apr 21, 2026 · Apr 21, 2026 · Apr 21, 2026
diff --git a/source/Makefile.Objects b/source/Makefile.Objects
@@ -123,8 +123,7 @@ OBJS_MAIN=main.o\
     driver_run.o\
     parameter.o
 
-OBJS_BASE=abfs-vector3_order.o\
-    assoc_laguerre.o\
+OBJS_BASE=assoc_laguerre.o\
     blas_connector_base.o\
     blas_connector_vector.o\
     blas_connector_matrix.o\

diff --git a/source/source_base/CMakeLists.txt b/source/source_base/CMakeLists.txt
@@ -49,7 +49,6 @@ add_library(
     tool_quit.cpp
     tool_title.cpp
     ylm.cpp
-    abfs-vector3_order.cpp
     parallel_common.cpp
     parallel_global.cpp
     parallel_comm.cpp

diff --git a/source/source_base/abfs-vector3_order.cpp b/source/source_base/abfs-vector3_order.cpp
diff --git a/source/source_base/test/CMakeLists.txt b/source/source_base/test/CMakeLists.txt
@@ -160,12 +160,6 @@ AddTest(
   SOURCES ylm_test.cpp  ../ylm.cpp  ../timer.cpp ../tool_quit.cpp ../global_variable.cpp ../global_file.cpp ../global_function.cpp ../memory.cpp
 )
 
-AddTest(
-  TARGET MODULE_BASE_abfs-vector3_order
-  LIBS parameter 
-  SOURCES abfs-vector3_order_test.cpp ../abfs-vector3_order.cpp
-)
-
 AddTest(
   TARGET MODULE_BASE_global_file
   LIBS parameter 

diff --git a/source/source_io/module_hs/cal_r_overlap_R.h b/source/source_io/module_hs/cal_r_overlap_R.h
@@ -1,7 +1,7 @@
 #ifndef CAL_R_OVERLAP_R_H
 #define CAL_R_OVERLAP_R_H
 
-#include "source_base/abfs-vector3_order.h"
+#include "source_lcao/module_ri/abfs-vector3_order.h"
 #include "source_base/sph_bessel_recursive.h"
 #include "source_base/vector3.h"
 #include "source_base/ylm.h"

diff --git a/source/source_io/module_restart/restart.h b/source/source_io/module_restart/restart.h
@@ -3,7 +3,7 @@
 
 #include <string>
 #include "source_base/global_function.h"
-#include "source_base/abfs-vector3_order.h"
+#include "source_lcao/module_ri/abfs-vector3_order.h"
 #ifdef __EXX
 #include <RI/global/Tensor.h>
 #endif

diff --git a/source/source_io/module_restart/restart_exx_csr.h b/source/source_io/module_restart/restart_exx_csr.h
@@ -1,5 +1,5 @@
 #pragma once
-#include "source_base/abfs-vector3_order.h"
+#include "source_lcao/module_ri/abfs-vector3_order.h"
 #include "source_cell/unitcell.h"
 #include "source_lcao/module_ri/serialization_cereal.h"
 #include <RI/global/Tensor.h>

diff --git a/source/source_io/module_wannier/to_wannier90_lcao.h b/source/source_io/module_wannier/to_wannier90_lcao.h
@@ -1,7 +1,7 @@
 #ifndef TOWannier90_LCAO_H
 #define TOWannier90_LCAO_H
 
-#include "source_base/abfs-vector3_order.h"
+#include "source_lcao/module_ri/abfs-vector3_order.h"
 #include "source_base/complexmatrix.h"
 #include "source_base/global_function.h"
 #include "source_base/global_variable.h"
@@ -36,7 +36,7 @@
 
 #ifdef __LCAO
 #include "fR_overlap.h"
-#include "source_base/abfs-vector3_order.h"
+#include "source_lcao/module_ri/abfs-vector3_order.h"
 #include "source_base/math_lebedev_laikov.h"
 #include "source_lcao/module_hcontainer/hcontainer.h"
 

diff --git a/source/source_io/module_wannier/to_wannier90_lcao_in_pw.h b/source/source_io/module_wannier/to_wannier90_lcao_in_pw.h
@@ -1,7 +1,7 @@
 #ifndef TO_WANNIER90_LCAO_IN_PW_H
 #define TO_WANNIER90_LCAO_IN_PW_H
 
-#include "source_base/abfs-vector3_order.h"
+#include "source_lcao/module_ri/abfs-vector3_order.h"
 #include "source_base/complexmatrix.h"
 #include "source_base/global_function.h"
 #include "source_base/global_variable.h"

diff --git a/source/source_lcao/LCAO_HS_arrays.hpp b/source/source_lcao/LCAO_HS_arrays.hpp
@@ -1,7 +1,7 @@
 #ifndef LCAO_HS_ARRAYS_H
 #define LCAO_HS_ARRAYS_H
 
-#include "source_base/abfs-vector3_order.h"
+#include "source_lcao/module_ri/abfs-vector3_order.h"
 
 #include <complex>
 #include <vector>

diff --git a/source/source_lcao/module_gint/gint_dvlocal.h b/source/source_lcao/module_gint/gint_dvlocal.h
@@ -3,7 +3,7 @@
 #include <vector>
 #include "source_lcao/module_hcontainer/hcontainer.h"
 #include "source_lcao/LCAO_HS_arrays.hpp"
-#include "source_base/abfs-vector3_order.h"
+#include "source_lcao/module_ri/abfs-vector3_order.h"
 #include "gint.h"
 #include "gint_info.h"
 

diff --git a/source/source_lcao/module_ri/LRI_CV.h b/source/source_lcao/module_ri/LRI_CV.h
@@ -9,7 +9,7 @@
 #include "Matrix_Orbs11.h"
 #include "Matrix_Orbs21.h"
 #include "source_basis/module_ao/ORB_atomic_lm.h"
-#include "source_base/abfs-vector3_order.h"
+#include "abfs-vector3_order.h"
 #include "source_base/element_basis_index.h"
 
 #include <RI/global/Tensor.h>

diff --git a/source/source_lcao/module_ri/LRI_CV_Tools.h b/source/source_lcao/module_ri/LRI_CV_Tools.h
@@ -7,7 +7,7 @@
 #define LRI_CV_TOOLS_H
 
 #include "Inverse_Matrix.h"
-#include "source_base/abfs-vector3_order.h"
+#include "abfs-vector3_order.h"
 #include "source_lcao/module_ri/abfs.h"
 
 #include <RI/global/Array_Operator.h>

diff --git a/source/source_base/abfs-vector3_order.h → ...ource_lcao/module_ri/abfs-vector3_order.h b/source/source_base/abfs-vector3_order.h → ...ource_lcao/module_ri/abfs-vector3_order.h
@@ -23,6 +23,33 @@ template<typename T> class Abfs::Vector3_Order: public ModuleBase::Vector3<T>
 template<typename T>
 bool operator< ( const Abfs::Vector3_Order<T> &v1, const Abfs::Vector3_Order<T> &v2 );
 
+template<>
+inline bool operator< ( const Abfs::Vector3_Order<double> &v1, const Abfs::Vector3_Order<double> &v2 )
+{
+	// threshold is used when v1 and v2 are approximately equal with double numerical error,
+	// but a strange bug occurs at LRI_CV::dVws.
+	// Peize Lin change at 2023.04.29
+	if      ( v1.x < v2.x ) return true;
+	else if ( v1.x > v2.x ) return false;
+	if      ( v1.y < v2.y ) return true;
+	else if ( v1.y > v2.y ) return false;
+	if      ( v1.z < v2.z ) return true;
+	else if ( v1.z > v2.z ) return false;
+	return false;
+}
+
+template<>
+inline bool operator< ( const Abfs::Vector3_Order<int> &v1, const Abfs::Vector3_Order<int> &v2 )
+{
+	if      ( v1.x < v2.x ) return true;
+	else if ( v1.x > v2.x ) return false;
+	if      ( v1.y < v2.y ) return true;
+	else if ( v1.y > v2.y ) return false;
+	if      ( v1.z < v2.z ) return true;
+	else if ( v1.z > v2.z ) return false;
+	return false;
+}
+
 /*
 template<typename T>
 bool operator> ( const Abfs::Vector3_Order<T> &v1, const Abfs::Vector3_Order<T> &v2 )

diff --git a/source/source_lcao/module_ri/module_exx_symmetry/irreducible_sector.h b/source/source_lcao/module_ri/module_exx_symmetry/irreducible_sector.h
@@ -2,7 +2,7 @@
 #include <vector>
 #include <map>
 #include <set>
-#include "source_base/abfs-vector3_order.h"
+#include "source_lcao/module_ri/abfs-vector3_order.h"
 #include "source_base/matrix3.h"
 #include "source_cell/unitcell.h" 
 #include "source_cell/module_symmetry/symmetry.h"

diff --git a/source/source_lcao/module_ri/serialization_boost.h b/source/source_lcao/module_ri/serialization_boost.h
@@ -12,7 +12,7 @@
 #include <boost/serialization/std::string.hpp>
 
 #include "../../source_base/vector3.h"
-#include "../../source_base/abfs-vector3_order.h"
+#include "abfs-vector3_order.h"
 #include "../../source_base/matrix.h"
 #include "../../source_base/matrix_wrapper.h"
 

diff --git a/source/source_lcao/module_ri/serialization_cereal.h b/source/source_lcao/module_ri/serialization_cereal.h
@@ -10,7 +10,7 @@
 #include <cereal/types/functional.hpp>
 
 #include "../../source_base/vector3.h"
-#include "../../source_base/abfs-vector3_order.h"
+#include "abfs-vector3_order.h"
 #include "../../source_base/matrix.h"
 
 

diff --git a/source/source_lcao/module_ri/test/CMakeLists.txt b/source/source_lcao/module_ri/test/CMakeLists.txt
@@ -11,4 +11,9 @@ AddTest(
   LIBS base ${math_libs} device parameter
   SOURCES ri_cv_io_test.cpp
 )
+AddTest(
+  TARGET MODULE_RI_abfs-vector3_order
+  LIBS parameter
+  SOURCES abfs-vector3_order_test.cpp
+)
 install(DIRECTORY support DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
diff --git a/...rce_base/test/abfs-vector3_order_test.cpp → ...odule_ri/test/abfs-vector3_order_test.cpp b/...rce_base/test/abfs-vector3_order_test.cpp → ...odule_ri/test/abfs-vector3_order_test.cpp
@@ -1,4 +1,4 @@
-#include "source_base/abfs-vector3_order.h"
+#include "source_lcao/module_ri/abfs-vector3_order.h"
 #include "source_base/vector3.h"
 #include "gtest/gtest.h"
 #include "source_lcao/module_ri/abfs.h"

diff --git a/source/source_lcao/module_rt/td_folding.h b/source/source_lcao/module_rt/td_folding.h
@@ -1,7 +1,7 @@
 #ifndef TD_FOLDING_H
 #define TD_FOLDING_H
 #include "source_lcao/module_hcontainer/hcontainer.h"
-#include "source_base/abfs-vector3_order.h"
+#include "source_lcao/module_ri/abfs-vector3_order.h"
 
 namespace module_rt{
 // folding HR to hk, for hybrid gauge

diff --git a/source/source_lcao/module_rt/td_info.h b/source/source_lcao/module_rt/td_info.h
@@ -1,6 +1,6 @@
 #ifndef TD_INFO_H
 #define TD_INFO_H
-#include "source_base/abfs-vector3_order.h"
+#include "source_lcao/module_ri/abfs-vector3_order.h"
 #include "source_base/timer.h"
 #include "source_lcao/module_hcontainer/hcontainer.h"
 #include "source_io/module_hs/cal_r_overlap_R.h"

diff --git a/source/source_lcao/spar_exx.cpp b/source/source_lcao/spar_exx.cpp
@@ -10,7 +10,7 @@
 #include <RI/ri/Cell_Nearest.h>
 #include <stdexcept>
 
-#include "source_base/abfs-vector3_order.h"
+#include "source_lcao/module_ri/abfs-vector3_order.h"
 #include "source_base/global_variable.h"
 #include "source_base/timer.h"
 #include "source_hamilt/module_xc/exx_info.h"

diff --git a/source/source_lcao/spar_u.h b/source/source_lcao/spar_u.h
@@ -1,7 +1,7 @@
 #ifndef SPARSE_FORMAT_U_H 
 #define SPARSE_FORMAT_U_H
 
-#include "source_base/abfs-vector3_order.h"
+#include "source_lcao/module_ri/abfs-vector3_order.h"
 #include "source_cell/module_neighbor/sltk_atom_arrange.h"
 #include "source_cell/module_neighbor/sltk_grid_driver.h"
 #include "source_lcao/module_dftu/dftu.h" // mohan add 20251107