charge_extra.h

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#ifndef CHARGE_EXTRA_H
#define CHARGE_EXTRA_H
 
#include "charge.h"
#include "source_cell/unitcell.h"
#include "source_pw/module_pwdft/structure_factor.h"
#ifdef __MPI
#include "source_pw/module_pwdft/parallel_grid.h"
#endif
 
class Charge_Extra
{
    public:
 
    Charge_Extra();
    ~Charge_Extra();
 
    void Init_CE(const int& nspin, const int& natom, const int& nrxx, const std::string chg_extrap);
 
    void extrapolate_charge(
        Parallel_Grid* Pgrid,
        UnitCell& ucell,
        Charge* chr,
        Structure_Factor* sf,
        std::ofstream& ofs_running,
        std::ofstream& ofs_warning);
 
    void update_all_dis(const UnitCell& ucell);
 
    void update_delta_rho(const UnitCell& ucell, const Charge* chr, const Structure_Factor* sf);
 
  private:
    int istep = 0; 
    int pot_order; 
    int rho_extr;  
    int nspin;        
 
    ModuleBase::Vector3<double>* dis_old1 = nullptr; 
    ModuleBase::Vector3<double>* dis_old2 = nullptr; 
    ModuleBase::Vector3<double>* dis_now = nullptr;  
 
    std::vector<std::vector<double>> delta_rho1; 
    std::vector<std::vector<double>> delta_rho2; 
    std::vector<std::vector<double>> delta_rho3; 
 
    double alpha; 
    double beta;  
 
    void find_alpha_and_beta(const int& natom, std::ofstream& ofs_running, std::ofstream& ofs_warning);
};
 
#endif