evolve_ofdft.h

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#ifndef Evolve_OFDFT_H
#define Evolve_OFDFT_H
#include <math.h>
#include <stdio.h>
 
#include "source_base/global_function.h"
#include "source_base/global_variable.h"
#include "source_base/matrix.h"
#include "source_base/timer.h"
#include "source_basis/module_pw/pw_basis.h"
#include "source_estate/elecstate.h" // electronic states
#include "source_estate/module_charge/charge.h"
 
class Evolve_OFDFT
{
  public:
    Evolve_OFDFT()
    {
    }
    ~Evolve_OFDFT()
    {
    }
    void propagate_psi_RK4(elecstate::ElecState* pelec, 
                       Charge& chr,
                       UnitCell& ucell, 
                       std::vector<std::complex<double>>& pphi_, 
                       ModulePW::PW_Basis* pw_rho);
    
    void propagate_psi_RK2(elecstate::ElecState* pelec, 
                       Charge& chr,
                       UnitCell& ucell, 
                       std::vector<std::complex<double>>& pphi_, 
                       ModulePW::PW_Basis* pw_rho);
 
    void renormalize_psi(Charge& chr, ModulePW::PW_Basis* pw_rho, std::vector<std::complex<double>>& pphi_);
 
  private:
    const double c_tf_
        = 3.0 / 10.0 * std::pow(3 * std::pow(M_PI, 2.0), 2.0 / 3.0)
          * 2; // 10/3*(3*pi^2)^{2/3}, multiply by 2 to convert unit from Hartree to Ry, finally in Ry*Bohr^(-2)
 
    void cal_Hpsi(elecstate::ElecState* pelec, 
                  Charge& chr, 
                  UnitCell& ucell, 
                  std::vector<std::complex<double>>& psi_, 
                  ModulePW::PW_Basis* pw_rho, 
                  std::vector<std::complex<double>>& Hpsi);
    void cal_tf_potential(const double* const* prho, 
                          ModulePW::PW_Basis* pw_rho, 
                          ModuleBase::matrix& rpot);
    void cal_vw_potential_phi(std::vector<std::complex<double>>& pphi, 
                              ModulePW::PW_Basis* pw_rho, 
                              std::vector<std::complex<double>>& Hpsi); // -1/2 \nabla^2 \phi
    void cal_CD_potential(std::vector<std::complex<double>>& psi_, 
                          ModulePW::PW_Basis* pw_rho, 
                          ModuleBase::matrix& rpot,
                          double mCD_para);
 
};
#endif