eliminate exd and exc from ctrl_iter_lcao input parameters

Author: mohanchen

source/source_esolver/esolver_ks_lcao.cpp

@@ -609,11 +609,7 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(UnitCell& ucell, const int istep, int&
 #ifdef __MLALGO
       this->ld,
 #endif
-#ifdef __EXX
-      *this->exx_nao.exd,
-      *this->exx_nao.exc,
-#endif
-      iter, istep, conv_esolver, this->scf_ene_thr);
+      exx_nao, iter, istep, conv_esolver, this->scf_ene_thr);
 
 }
 

source/source_io/ctrl_iter_lcao.cpp

@@ -24,10 +24,7 @@ void ctrl_iter_lcao(UnitCell& ucell, // unit cell *
 #ifdef __MLALGO
 		LCAO_Deepks<TK>& ld,
 #endif
-#ifdef __EXX
-		Exx_LRI_Interface<TK, double>& exd,
-		Exx_LRI_Interface<TK, std::complex<double>>& exc,
-#endif
+        Exx_NAO<TK> &exx_nao,
         int &iter,
         const int istep,
         bool &conv_esolver,
@@ -53,14 +50,15 @@ void ctrl_iter_lcao(UnitCell& ucell, // unit cell *
         if (GlobalC::exx_info.info_global.cal_exx)
         {
             GlobalC::exx_info.info_ri.real_number ?
-              exd.exx_iter_finish(kv, ucell, *p_hamilt, *pelec,
+              exx_nao.exd->exx_iter_finish(kv, ucell, *p_hamilt, *pelec,
                 *p_chgmix, scf_ene_thr, iter, istep, conv_esolver) :
-              exc.exx_iter_finish(kv, ucell, *p_hamilt, *pelec,
+              exx_nao.exc->exx_iter_finish(kv, ucell, *p_hamilt, *pelec,
                 *p_chgmix, scf_ene_thr, iter, istep, conv_esolver);
         }
     }
 #endif
 
+
     // for deepks, output labels during electronic steps (after conv_esolver is renewed)
 #ifdef __MLALGO
     if (inp.deepks_out_labels >0 && inp.deepks_out_freq_elec)
@@ -96,10 +94,7 @@ template void ctrl_iter_lcao<double, double>(UnitCell& ucell, // unit cell *
 #ifdef __MLALGO
 		LCAO_Deepks<double>& ld,
 #endif
-#ifdef __EXX
-		Exx_LRI_Interface<double, double>& exd,
-		Exx_LRI_Interface<double, std::complex<double>>& exc,
-#endif
+        Exx_NAO<double> &exx_nao,
         int &iter,
         const int istep,
         bool &conv_esolver,
@@ -120,10 +115,7 @@ template void ctrl_iter_lcao<std::complex<double>, double>(UnitCell& ucell, // u
 #ifdef __MLALGO
 		LCAO_Deepks<std::complex<double>>& ld,
 #endif
-#ifdef __EXX
-		Exx_LRI_Interface<std::complex<double>, double>& exd,
-		Exx_LRI_Interface<std::complex<double>, std::complex<double>>& exc,
-#endif
+        Exx_NAO<std::complex<double>> &exx_nao,
         int &iter,
         const int istep,
         bool &conv_esolver,
@@ -144,10 +136,7 @@ template void ctrl_iter_lcao<std::complex<double>, std::complex<double>>(UnitCel
 #ifdef __MLALGO
 		LCAO_Deepks<std::complex<double>>& ld,
 #endif
-#ifdef __EXX
-		Exx_LRI_Interface<std::complex<double>, double>& exd,
-		Exx_LRI_Interface<std::complex<double>, std::complex<double>>& exc,
-#endif
+        Exx_NAO<std::complex<double>> &exx_nao,
         int &iter,
         const int istep,
         bool &conv_esolver,

source/source_io/ctrl_iter_lcao.h

@@ -8,9 +8,7 @@
 #include "source_estate/module_charge/charge.h" // use charge
 #include "source_estate/module_charge/charge_mixing.h" // use charge mixing
 #include "source_lcao/hamilt_lcao.h" // use hamilt::HamiltLCAO<TK, TR>
-#ifdef __EXX
-#include "source_lcao/module_ri/Exx_LRI_interface.h" // use EXX codes
-#endif
+#include "source_lcao/setup_exx.h" // mohan add 20251008
 
 namespace ModuleIO
 {
@@ -30,10 +28,7 @@ void ctrl_iter_lcao(UnitCell& ucell, // unit cell *
 #ifdef __MLALGO
 		LCAO_Deepks<TK>& ld,
 #endif
-#ifdef __EXX
-		Exx_LRI_Interface<TK, double>& exd,
-		Exx_LRI_Interface<TK, std::complex<double>>& exc,
-#endif
+        Exx_NAO<TK> &exx_nao,
         int &iter,
         const int istep,
         bool &conv_esolver,

source/source_lcao/setup_exx.h

@@ -35,7 +35,6 @@ class Exx_NAO
 			const Parallel_Orbitals &pv, // parallel orbitals
 			const Input_para& inp);
 
-
 };