esolver_ks_lcao.h

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#ifndef ESOLVER_KS_LCAO_H
#define ESOLVER_KS_LCAO_H
 
#include "esolver_ks.h"
 
// for adjacent atoms
#include "source_lcao/record_adj.h"
 
// for NAO basis
#include "source_basis/module_nao/two_center_bundle.h"
 
// for grid integration
#include "source_lcao/module_gint/gint_gamma.h"
#include "source_lcao/module_gint/gint_k.h"
#include "source_lcao/module_gint/temp_gint/gint.h"
#include "source_lcao/module_gint/temp_gint/gint_info.h"
 
// for DeePKS
#ifdef __MLALGO
#include "source_lcao/module_deepks/LCAO_deepks.h"
#endif
 
// for EXX
#ifdef __EXX
#include "source_lcao/module_ri/Exx_LRI_interface.h"
#include "source_lcao/module_ri/Mix_DMk_2D.h"
#endif
 
// for RDMFT
#include "source_lcao/module_rdmft/rdmft.h"
 
#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 update_pot(UnitCell& ucell, const int istep, const int iter, const bool conv_esolver) 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;
 
    Gint_k GK;
 
    Gint_Gamma GG;
 
    Grid_Technique GridT;
 
#ifndef __OLD_GINT
    std::unique_ptr<ModuleGint::GintInfo> gint_info_;
#endif
 
    TwoCenterBundle two_center_bundle_;
 
    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;
 
#ifdef __MLALGO
    LCAO_Deepks<TK> ld;
#endif
 
#ifdef __EXX
    std::shared_ptr<Exx_LRI_Interface<TK, double>> exd = nullptr;
    std::shared_ptr<Exx_LRI_Interface<TK, std::complex<double>>> exc = nullptr;
#endif
 
    friend class LR::ESolver_LR<double, double>;
    friend class LR::ESolver_LR<std::complex<double>, double>;
};
} // namespace ModuleESolver
#endif