add setup_exx in normal LCAO codes

Author: mohanchen

source/Makefile.Objects

@@ -669,6 +669,7 @@ OBJS_LCAO=evolve_elec.o\
       LCAO_allocate.o\
       LCAO_set_mat2d.o\
       LCAO_init_basis.o\
+      setup_exx.o\
       center2_orb.o\
       center2_orb-orb11.o\
       center2_orb-orb21.o\
@@ -677,13 +678,13 @@ OBJS_LCAO=evolve_elec.o\
       wavefunc_in_pw.o\
 
 OBJS_MODULE_RI=conv_coulomb_pot_k.o\
-      exx_abfs-abfs_index.o \
-      exx_abfs-jle.o \
-      exx_abfs-io.o \
-      exx_abfs-construct_orbs.o \
-      ABFs_Construct-PCA.o \
-      exx_opt_orb.o \
-      exx_opt_orb-print.o \
+      exx_abfs-abfs_index.o\
+      exx_abfs-jle.o\
+      exx_abfs-io.o\
+      exx_abfs-construct_orbs.o\
+      ABFs_Construct-PCA.o\
+      exx_opt_orb-print.o\
+      exx_opt_orb.o\
       Matrix_Orbs11.o\
       Matrix_Orbs21.o\
       Matrix_Orbs22.o\

source/source_esolver/esolver_double_xc.cpp

@@ -415,11 +415,8 @@ void ESolver_DoubleXC<TK, TR>::cal_force(UnitCell& ucell, ModuleBase::matrix& fo
                        this->ld,
                        "base",
 #endif
-#ifdef __EXX
-                       *this->exd,
-                       *this->exc,
-#endif
-                       &ucell.symm);
+					   this->exx_nao,
+					   &ucell.symm);
     // restore to original xc
     XC_Functional::set_xc_type(ucell.atoms[0].ncpp.xc_func); 
 

source/source_esolver/esolver_ks_lcao.cpp

@@ -122,7 +122,7 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(UnitCell& ucell, const Input_pa
     dynamic_cast<elecstate::ElecStateLCAO<TK>*>(this->pelec)->init_DM(&this->kv, &(this->pv), inp.nspin);
 
     // 8) init exact exchange calculations
-    exx_nao.before_runner();
+    this->exx_nao.before_runner();
 
     // 9) initialize DFT+U
     if (inp.dft_plus_u)

source/source_esolver/esolver_ks_lcao.h

@@ -11,7 +11,7 @@
 #ifdef __MLALGO
 #include "source_lcao/module_deepks/LCAO_deepks.h" // deepks
 #endif
-#include "source_lcao/module_ri/setup_exx.h" // for exx, mohan add 20251008
+#include "source_lcao/setup_exx.h" // for exx, mohan add 20251008
 #include "source_lcao/module_rdmft/rdmft.h" // rdmft
 
 #include <memory>

source/source_lcao/CMakeLists.txt

@@ -41,6 +41,7 @@ if(ENABLE_LCAO)
         LCAO_allocate.cpp
         LCAO_set_mat2d.cpp
         LCAO_init_basis.cpp
+        setup_exx.cpp
 		record_adj.cpp
         center2_orb.cpp
         center2_orb-orb11.cpp

source/source_lcao/FORCE_STRESS.h

@@ -16,7 +16,7 @@
 #include "force_stress_arrays.h"
 #include "source_lcao/module_gint/gint_gamma.h"
 #include "source_lcao/module_gint/gint_k.h"
-#include "source_lcao/module_ri/setup_exx.h" // for exx, mohan add 20251008
+#include "source_lcao/setup_exx.h" // for exx, mohan add 20251008
 
 
 template <typename T>

source/source_lcao/module_ri/CMakeLists.txt

@@ -38,4 +38,4 @@ if (ENABLE_LIBRI)
   if(ENABLE_COVERAGE)
     add_coverage(ri)
   endif()
-endif()
+endif()

source/source_lcao/module_ri/setup_exx.cpp renamed to source/source_lcao/setup_exx.cpp

@@ -1,6 +1,6 @@
-#include "source_lcao/module_ri/setup_exx.h"
+#include "source_lcao/setup_exx.h"
 
-void Exx_NAO::init0()
+void Exx_NAO::init()
 {
 #ifdef __EXX
     // 1. currently this initialization must be put in constructor rather than `before_all_runners()`

source/source_lcao/module_ri/setup_exx.h renamed to source/source_lcao/setup_exx.h

@@ -1,5 +1,5 @@
-#ifndef SETUP_EXX_H
-#define SETUP_EXX_H
+#ifndef SETUP_EXX_NAO_H
+#define SETUP_EXX_NAO_H
 
 /*
 #include "source_cell/unitcell.h" // use unitcell
@@ -23,7 +23,7 @@ class Exx_NAO
     std::shared_ptr<Exx_LRI_Interface<TK, std::complex<double>>> exc = nullptr;
 #endif
 
-    void init0();
+    void init();
 
     void before_runner();