esolver_ks_lcao.h

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#ifndef ESOLVER_KS_LCAO_H
#define ESOLVER_KS_LCAO_H
 
#include "esolver_ks.h"
#include "source_lcao/record_adj.h" // adjacent atoms
#include "source_basis/module_nao/two_center_bundle.h" // nao basis
#include "source_lcao/module_gint/gint.h" // gint
#include "source_lcao/module_gint/gint_info.h"
#include "source_lcao/setup_deepks.h" // for deepks, mohan add 20251008
#include "source_lcao/setup_exx.h" // for exx, mohan add 20251008
#include "source_lcao/module_rdmft/rdmft.h" // rdmft
#include "source_lcao/setup_dm.h" // mohan add 2025-10-30
 
#include <memory>
 
 
// for Linear Response
namespace LR
{
template <typename T, typename TR>
class ESolver_LR;
}
 
//-----------------------------------
// ESolver for LCAO
//-----------------------------------
namespace ModuleESolver
{
 
template <typename TK, typename TR>
class ESolver_KS_LCAO : public ESolver_KS<TK>
{
  public:
    ESolver_KS_LCAO();
    ~ESolver_KS_LCAO();
 
    void before_all_runners(UnitCell& ucell, const Input_para& inp) override;
 
    double cal_energy() override;
 
    void cal_force(UnitCell& ucell, ModuleBase::matrix& force) override;
 
    void cal_stress(UnitCell& ucell, ModuleBase::matrix& stress) override;
 
    void after_all_runners(UnitCell& ucell) override;
 
  protected:
    virtual void before_scf(UnitCell& ucell, const int istep) override;
 
    virtual void iter_init(UnitCell& ucell, const int istep, const int iter) override;
 
    virtual void hamilt2rho_single(UnitCell& ucell, const int istep, const int iter, const double ethr) override;
 
    virtual void iter_finish(UnitCell& ucell, const int istep, int& iter, bool& conv_esolver) override;
 
    virtual void after_scf(UnitCell& ucell, const int istep, const bool conv_esolver) override;
 
    virtual void others(UnitCell& ucell, const int istep) override;
 
    Record_adj RA;
 
    Grid_Driver gd;
 
    Parallel_Orbitals pv;
 
    std::unique_ptr<ModuleGint::GintInfo> gint_info_;
 
    TwoCenterBundle two_center_bundle_;
 
    LCAO_domain::Setup_DM<TK> dmat;
 
    rdmft::RDMFT<TK, TR> rdmft_solver;
 
    LCAO_Orbitals orb_;
 
    // Temporarily store the stress to unify the interface with PW,
    // because it's hard to seperate force and stress calculation in LCAO.
    ModuleBase::matrix scs;
    bool have_force = false;
 
    // deepks method, mohan add 2025-10-08
    Setup_DeePKS<TK> deepks;
 
    // exact-exchange energy, mohan add 2025-10-08
    Exx_NAO<TK> exx_nao;
 
    friend class LR::ESolver_LR<double, double>;
    friend class LR::ESolver_LR<std::complex<double>, double>;
 
 
  public:
    const Record_adj & get_RA() const { return RA; }
    const Grid_Driver & get_gd() const { return gd; }
    const Parallel_Orbitals & get_pv() const { return pv; }
    const std::unique_ptr<ModuleGint::GintInfo> & get_gint_info() const { return gint_info_; }
    const TwoCenterBundle & get_two_center_bundle() const { return two_center_bundle_; }
    const rdmft::RDMFT<TK, TR> & get_rdmft_solver() const { return rdmft_solver; }
    const LCAO_Orbitals & get_orb() const { return orb_; }
    const ModuleBase::matrix & get_scs() const { return scs; }
    const Setup_DeePKS<TK> & get_deepks() const { return deepks; }
    const Exx_NAO<TK> & get_exx_nao() const { return exx_nao; }
};
} // namespace ModuleESolver
#endif