ctrl_scf_lcao.h

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#ifndef CTRL_SCF_LCAO_H 
#define CTRL_SCF_LCAO_H 
 
#include <complex>
 
#include "source_cell/unitcell.h" // use UnitCell
#include "source_cell/klist.h" // use K_Vectors
#include "source_estate/elecstate.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_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
 
#include "source_lcao/setup_deepks.h" // for deepks, mohan add 20251008
#include "source_lcao/setup_exx.h" // for exx, mohan add 20251008
#include "source_estate/module_dm/density_matrix.h" // mohan add 2025-11-04
 
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_scf_lcao(UnitCell& ucell, 
                const Input_para& inp,
                K_Vectors& kv,
                elecstate::ElecState* pelec, 
                elecstate::DensityMatrix<TK,double> *dm, // mohan add 2025-11-04
                Parallel_Orbitals& pv,
                Grid_Driver& gd,
                psi::Psi<TK>* psi,
                hamilt::HamiltLCAO<TK, TR>* p_hamilt,
                TwoCenterBundle &two_center_bundle,
                LCAO_Orbitals &orb,
                const ModulePW::PW_Basis_K* pw_wfc, // for berryphase
                const ModulePW::PW_Basis* pw_rho, // 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
                Setup_DeePKS<TK> &deepks,
                Exx_NAO<TK> &exx_nao,
                const bool conv_esolver,
                const bool scf_nmax_flag,
                const int istep);
}
#endif