LCAO_set.h

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#ifndef LCAO_SET_H
#define LCAO_SET_H
 
#include "source_cell/unitcell.h"
#include "source_cell/klist.h"
#include "source_psi/psi.h"
#include "source_estate/elecstate.h"
#include "source_estate/module_dm/density_matrix.h"
#include "source_hamilt/hamilt.h"
#include "source_lcao/setup_dm.h"
#include "source_pw/module_pwdft/structure_factor.h"
#include "source_basis/module_pw/pw_basis.h"
#include "source_hamilt/module_surchem/surchem.h"
#include "source_pw/module_pwdft/vl_pw.h"
#include "source_lcao/module_dftu/dftu.h"
#include "source_lcao/setup_exx.h"
#include "source_lcao/setup_deepks.h"
 
namespace LCAO_domain
{
 
template <typename TK>
void set_psi_occ_dm_chg(
        const K_Vectors &kv, // k-points
        psi::Psi<TK>* &psi, // coefficients of NAO basis
        const Parallel_Orbitals &pv, // parallel scheme of NAO basis
        elecstate::ElecState* pelec, // eigen values and weights
        LCAO_domain::Setup_DM<TK> &dmat, // density matrix 
        Charge &chr, // charge density 
        const Input_para& inp); // input parameters
 
template <typename TK>
void set_pot(
        UnitCell &ucell,
        K_Vectors &kv, 
        Structure_Factor& sf,   
        const ModulePW::PW_Basis &pw_rho, 
        const ModulePW::PW_Basis &pw_rhod, 
        elecstate::ElecState* pelec,
        const LCAO_Orbitals& orb,
        Parallel_Orbitals &pv, 
        pseudopot_cell_vl &locpp, 
        Plus_U &dftu,
        surchem& solvent,
        Exx_NAO<TK> &exx_nao,
        Setup_DeePKS<TK> &deepks,
        const Input_para &inp);
 
template <typename TK>
void init_dm_from_file(
    const std::string& readin_dir,
    const int nspin,
    LCAO_domain::Setup_DM<TK>& dmat,
    const UnitCell& ucell,
    const Parallel_Orbitals* pv);
 
template <typename TK>
void init_chg_dm(
    const std::string& readin_dir,
    const int nspin,
    LCAO_domain::Setup_DM<TK>& dmat,
    const UnitCell& ucell,
    const Parallel_Orbitals* pv,
    Charge* chr);
 
template <typename TK>
void init_hr_from_file(
    const std::string hrfile,
    hamilt::HContainer<TK>* hmat,
    const UnitCell& ucell,
    const Parallel_Orbitals* pv);
 
template <typename TK, typename TR>
void init_chg_hr(
    const std::string& readin_dir,
    const int nspin,
    hamilt::Hamilt<TK>* p_hamilt,
    const UnitCell& ucell,
    const Parallel_Orbitals* pv,
    psi::Psi<TK>& psi,
    elecstate::ElecState* pelec,
    elecstate::DensityMatrix<TK, double>& dm,
    Charge& chr,
    const std::string& ks_solver);
} // end namespace
 
#endif