add ctrl_iter_lcao files

Author: mohanchen

source/source_io/ctrl_iter_lcao.cpp

@@ -0,0 +1,39 @@
+#include "source_io/ctrl_iter_lcao.h" // use ctrl_iter_lcao() 
+
+namespace ModuleIO
+{
+
+template <typename TK, typename TR>
+void ctrl_iter_lcao(UnitCell& ucell,
+        const Input_para& inp,
+		K_Vectors& kv,
+		elecstate::ElecStateLCAO<TK>* pelec, 
+		Parallel_Orbitals& pv,
+		Grid_Driver& gd,
+		psi::Psi<TK>* psi,
+		hamilt::HamiltLCAO<TK, TR>* p_hamilt,
+		TwoCenterBundle &two_center_bundle,
+		Gint_k &gk,
+		LCAO_Orbitals &orb,
+		const ModulePW::PW_Basis_K* pw_wfc, // for berryphase
+		const ModulePW::PW_Basis* pw_rho, // for berryphase
+		Grid_Technique &gt, // for berryphase
+		const ModulePW::PW_Basis_Big* pw_big, // for Wannier90
+		const Structure_Factor& sf, // for Wannier90
+        rdmft::RDMFT<TK, TR> &rdmft_solver, // for RDMFT
+#ifdef __MLALGO
+		LCAO_Deepks<TK>& ld,
+#endif
+#ifdef __EXX
+		Exx_LRI_Interface<TK, double>& exd,
+		Exx_LRI_Interface<TK, std::complex<double>>& exc,
+#endif
+		const int istep)
+{
+    ModuleBase::TITLE("ModuleIO", "ctrl_iter_lcao");
+    ModuleBase::timer::tick("ModuleIO", "ctrl_iter_lcao");
+
+
+
+    ModuleBase::timer::tick("ModuleIO", "ctrl_iter_lcao");
+}

source/source_io/ctrl_iter_lcao.h

@@ -0,0 +1,48 @@
+#ifndef CTRL_ITER_LCAO_H 
+#define CTRL_ITER_LCAO_H 
+
+#include "source_cell/unitcell.h" // use UnitCell
+#include "source_cell/klist.h" // use K_Vectors
+#include "source_estate/elecstate_lcao.h" // use elecstate::ElecStateLCAO<TK> 
+#include "source_psi/psi.h" // use Psi<TK>
+#include "source_lcao/hamilt_lcao.h" // use hamilt::HamiltLCAO<TK, TR>
+#include "source_basis/module_nao/two_center_bundle.h" // use TwoCenterBundle
+#include "source_lcao/module_gint/gint_k.h" // use Gint_k
+#include "source_basis/module_pw/pw_basis_k.h" // use ModulePW::PW_Basis_K and ModulePW::PW_Basis
+#include "source_pw/module_pwdft/structure_factor.h" // use Structure_Factor 
+#include "source_lcao/module_rdmft/rdmft.h" // use RDMFT codes
+#ifdef __EXX
+#include "source_lcao/module_ri/Exx_LRI_interface.h" // use EXX codes
+#endif
+
+namespace ModuleIO
+{
+    // in principle, we need to add const for all of the variables, mohan note 2025-06-05
+	template <typename TK, typename TR>
+		void ctrl_iter_lcao(UnitCell& ucell, 
+				const Input_para& inp,
+				K_Vectors& kv,
+				elecstate::ElecStateLCAO<TK>* pelec, 
+				Parallel_Orbitals& pv,
+				Grid_Driver& gd,
+				psi::Psi<TK>* psi,
+				hamilt::HamiltLCAO<TK, TR>* p_hamilt,
+				TwoCenterBundle &two_center_bundle,
+				Gint_k &gk,
+				LCAO_Orbitals &orb,
+				const ModulePW::PW_Basis_K* pw_wfc, // for berryphase
+				const ModulePW::PW_Basis* pw_rho, // for berryphase
+				Grid_Technique &gt, // for berryphase
+				const ModulePW::PW_Basis_Big* pw_big, // for Wannier90
+				const Structure_Factor& sf, // for Wannier90
+				rdmft::RDMFT<TK, TR> &rdmft_solver, // for RDMFT
+#ifdef __MLALGO
+				LCAO_Deepks<TK>& ld,
+#endif
+#ifdef __EXX
+				Exx_LRI_Interface<TK, double>& exd,
+				Exx_LRI_Interface<TK, std::complex<double>>& exc,
+#endif
+				const int istep);
+}
+#endif