esolver_ks.h

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#ifndef ESOLVER_KS_H
#define ESOLVER_KS_H
 
#include "esolver_fp.h" // first-principles esolver
#include "source_basis/module_pw/pw_basis_k.h" // use plane wave
#include "source_cell/klist.h" // use k-points in Brillouin zone
#include "source_estate/module_charge/charge_mixing.h" // use charge mixing
#include "source_psi/psi.h" // use electronic wave functions
#include "source_hamilt/hamilt.h" // use Hamiltonian
#include "source_lcao/module_dftu/dftu.h" // mohan add 20251107
 
namespace ModuleESolver
{
 
template <typename T, typename Device = base_device::DEVICE_CPU>
class ESolver_KS : public ESolver_FP
{
  public:
    ESolver_KS();
 
    virtual ~ESolver_KS();
 
    virtual void before_all_runners(UnitCell& ucell, const Input_para& inp) override;
 
    virtual void runner(UnitCell& ucell, const int istep) override;
 
    virtual 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);
 
    virtual void iter_finish(UnitCell& ucell, const int istep, int& iter, bool& conv_esolver) override;
 
    // calculate electron density from a specific Hamiltonian with ethr
    virtual void hamilt2rho_single(UnitCell& ucell, const int istep, const int iter, const double ethr);
 
    // calculate electron density from a specific Hamiltonian
    void hamilt2rho(UnitCell& ucell, const int istep, const int iter, const double ethr);
 
    virtual void after_scf(UnitCell& ucell, const int istep, const bool conv_esolver) override;
 
    hamilt::Hamilt<T, Device>* p_hamilt = nullptr;
 
    ModulePW::PW_Basis_K* pw_wfc = nullptr;
 
    Charge_Mixing* p_chgmix = nullptr;
 
    pseudopot_cell_vnl ppcell;
 
    psi::Psi<T>* psi = nullptr;
 
    Plus_U dftu;
 
    std::string basisname;      
    double esolver_KS_ne = 0.0; 
    double diag_ethr;           
    double scf_thr;             
    double scf_ene_thr;         
    double drho;                
    double hsolver_error;       
    int maxniter;               
    int niter;                  
    bool oscillate_esolver = false; // whether esolver is oscillated
    bool scf_nmax_flag = false; // whether scf has reached nmax, mohan add 20250921
};
} // namespace ModuleESolver
#endif