Refactor: move exx files (#7352)

* Refactor: move exx files

* fix TO_STRING

---------

Co-authored-by: linpz <linpz@mail.ustc.edu.cn>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>

Author: linpeize

source/source_lcao/module_ri/CMakeLists.txt

@@ -22,6 +22,7 @@ if (ENABLE_LIBRI)
         exx_opt_orb.cpp
         gaussian_abfs.cpp
         singular_value.cpp
+        ExxLriDetail.cpp
     )
   endif()
   add_library(

source/source_lcao/module_ri/ExxLriDetail.cpp

@@ -0,0 +1,54 @@
+//=======================
+// AUTHOR : Huanjing Gong
+// DATE :   2026-03-17
+//=======================
+
+
+#include "ExxLriDetail.h"
+
+#include "RI_Util.h"
+#include "source_cell/klist.h"
+#include "source_cell/unitcell.h"
+#include "source_base/global_function.h"
+
+namespace ExxLriDetail
+{
+
+double default_spencer_rcut(const UnitCell& ucell, const K_Vectors& kv)
+{
+    return std::pow(0.75 * kv.get_nkstot_full() * ucell.omega / (ModuleBase::PI), 1.0 / 3.0);
+}
+
+CoulombParam build_center2_cut_coulomb_param(const CoulombParam& coulomb_param,
+                                             const UnitCell& ucell,
+                                             const K_Vectors& kv,
+                                             bool* synthesized_rcut)
+{
+    CoulombParam center2_param = RI_Util::update_coulomb_param(coulomb_param, ucell, &kv);
+    const double fallback_rcut = default_spencer_rcut(ucell, kv);
+    bool used_fallback_rcut = false;
+
+    for (auto& param_list: center2_param)
+    {
+        if (param_list.first != Conv_Coulomb_Pot_K::Coulomb_Type::Fock)
+        {
+            continue;
+        }
+        for (auto& param: param_list.second)
+        {
+            auto rcut_it = param.find("Rcut");
+            if (rcut_it == param.end() || rcut_it->second.empty())
+            {
+                param["Rcut"] = ModuleBase::GlobalFunc::TO_STRING(fallback_rcut);
+                used_fallback_rcut = true;
+            }
+        }
+    }
+
+    if (synthesized_rcut != nullptr)
+    {
+        *synthesized_rcut = used_fallback_rcut;
+    }
+    return center2_param;
+}
+}

source/source_lcao/module_ri/ExxLriDetail.h

@@ -0,0 +1,44 @@
+//=======================
+// AUTHOR : Huanjing Gong
+// DATE :   2026-03-17
+//=======================
+
+#ifndef EXXLRIDETAIL_H
+#define EXXLRIDETAIL_H
+
+#include "conv_coulomb_pot_k.h"
+#include "source_base/constants.h"
+
+#include <cmath>
+#include <vector>
+#include <map>
+#include <string>
+
+#if defined(__GLIBC__)
+#include <malloc.h>
+#endif
+
+	class UnitCell;
+	class K_Vectors;
+
+namespace ExxLriDetail
+{
+using CoulombParam
+    = std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string, std::string>>>;
+
+inline void trim_malloc_cache()
+{
+#if defined(__GLIBC__)
+	malloc_trim(0);
+#endif
+}
+
+extern double default_spencer_rcut(const UnitCell& ucell, const K_Vectors& kv);
+
+extern CoulombParam build_center2_cut_coulomb_param(const CoulombParam& coulomb_param,
+                                             const UnitCell& ucell,
+                                             const K_Vectors& kv,
+                                             bool* synthesized_rcut = nullptr);
+}
+
+#endif

source/source_lcao/module_ri/Exx_LRI.h

@@ -64,26 +64,17 @@ class Exx_LRI
 	Exx_LRI operator=(const Exx_LRI&) = delete;
 	Exx_LRI operator=(Exx_LRI&&);
 
-	void init(
-		const MPI_Comm &mpi_comm_in,
-		const UnitCell &ucell,
-		const K_Vectors &kv_in,
-		const LCAO_Orbitals& orb);
 	void init(
 		const MPI_Comm &mpi_comm_in,
 		const UnitCell &ucell,
 		const K_Vectors &kv_in,
 		const LCAO_Orbitals& orb,
-		const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>>& abfs_in);
-    void init_spencer(const MPI_Comm& mpi_comm_in,
-                      const UnitCell& ucell,
-                      const K_Vectors& kv_in,
-                      const LCAO_Orbitals& orb);
-    void init_spencer(const MPI_Comm& mpi_comm_in,
-                      const UnitCell& ucell,
-                      const K_Vectors& kv_in,
-                      const LCAO_Orbitals& orb,
-                      const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>>& abfs_in);
+		const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>>& abfs_in = {});
+    void init_spencer(const MPI_Comm& mpi_comm_in,
+                      const UnitCell& ucell,
+                      const K_Vectors& kv_in,
+                      const LCAO_Orbitals& orb,
+                      const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>>& abfs_in = {});
     void cal_exx_ions(const UnitCell& ucell, const bool write_cv = false);
     void cal_cut_coulomb_cs(
 		std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>& Vs_cut_IJR,