refactor exx lcao

Author: mohanchen

source/source_esolver/esolver_ks_lcao.cpp

@@ -1,7 +1,6 @@
 #include "esolver_ks_lcao.h"
 #include "source_estate/elecstate_tools.h"
 #include "source_lcao/module_deltaspin/spin_constrain.h"
-#include "source_io/read_wfc_nao.h"
 #include "source_lcao/hs_matrix_k.hpp" // there may be multiple definitions if using hpp
 #include "source_estate/module_charge/symmetry_rho.h"
 #include "source_lcao/LCAO_domain.h" // need DeePKS_init
@@ -214,19 +213,7 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)
     }
 
     // 11) set xc type before the first cal of xc in pelec->init_scf, Peize Lin add 2016-12-03
-#ifdef __EXX
-    if (PARAM.inp.calculation != "nscf")
-    {
-        if (GlobalC::exx_info.info_ri.real_number)
-        {
-            this->exx_nao.exd->exx_beforescf(istep, this->kv, *this->p_chgmix, ucell, orb_);
-        }
-        else
-        {
-            this->exx_nao.exc->exx_beforescf(istep, this->kv, *this->p_chgmix, ucell, orb_);
-        }
-    }
-#endif
+    this->exx_nao.before_scf(ucell, this->kv, orb_, this->p_chgmix, istep, PARAM.inp);
 
     // 12) init_scf, should be before_scf? mohan add 2025-03-10
     this->pelec->init_scf(istep, ucell, this->Pgrid, this->sf.strucFac, this->locpp.numeric, ucell.symm);

source/source_lcao/setup_exx.cpp

@@ -62,5 +62,34 @@ void Exx_NAO<TK>::before_runner(
 #endif
 }
 
+template <typename TK>
+void Exx_NAO<TK>::before_scf(
+		const UnitCell &ucell, // unitcell
+		const K_Vectors &kv,
+		const LCAO_Orbitals &orb, // orbital info
+		Charge_Mixing* p_chgmix,
+		const int istep,
+		const Input_para& inp)
+{
+#ifdef __EXX
+    if (PARAM.inp.calculation != "nscf")
+    {
+        if (GlobalC::exx_info.info_ri.real_number)
+        {
+            this->exd->exx_beforescf(istep, kv, *p_chgmix, ucell, orb);
+        }
+        else
+        {
+            this->exc->exx_beforescf(istep, kv, *p_chgmix, ucell, orb);
+        }
+	}
+	else
+	{
+		// do nothing
+	}
+#endif
+}
+
+
 template class Exx_NAO<double>;
 template class Exx_NAO<std::complex<double>>;

source/source_lcao/setup_exx.h

@@ -6,6 +6,7 @@
 #include "source_io/module_parameter/input_parameter.h" // Input_para
 #include "source_basis/module_ao/parallel_orbitals.h" // parallel orbitals
 #include "source_basis/module_ao/ORB_read.h" // orb
+#include "source_estate/module_charge/charge_mixing.h" // use charge mixing
 
 // for EXX
 #ifdef __EXX
@@ -35,6 +36,14 @@ class Exx_NAO
 			const Parallel_Orbitals &pv, // parallel orbitals
 			const Input_para& inp);
 
+	void before_scf(
+			const UnitCell &ucell, // unitcell
+			const K_Vectors &kv,
+			const LCAO_Orbitals &orb, // orbital info
+			Charge_Mixing* p_chgmix,
+			const int istep,
+			const Input_para& inp);
+
 };