H_Hartree_pw.h

Go to the documentation of this file.

#ifndef HHARTREEPW_H
#define HHARTREEPW_H
 
#include "source_base/global_function.h"
#include "source_base/matrix.h"
#include "source_cell/unitcell.h"
#include "source_basis/module_pw/pw_basis.h"
 
namespace elecstate
{
 
class H_Hartree_pw
{
  public:
    H_Hartree_pw();
    ~H_Hartree_pw();
 
    // the Hartree energy
    static double hartree_energy;
 
    // compute the Hartree energy
    static ModuleBase::matrix v_hartree(const UnitCell &cell,
                                        ModulePW::PW_Basis *rho_basis,
                                        const int &nspin,
                                        const double *const *const rho);
 
    static int get_Z(std::string str);
 
    static void cast_C2R(std::complex<double> *src, double *dst, int dim);
 
    static void lapl_rho(const std::complex<double> *rhog, double *lapn);
 
    static void shape_gradn(const std::complex<double> *PS_TOTN, ModulePW::PW_Basis *rho_basis, double *eprime);
 
    static void eps_pot(const std::complex<double>* PS_TOTN,
                        const std::complex<double>* phi,
                        const ModulePW::PW_Basis* rho_basis,
                        double* d_eps,
                        double* vwork);
 
    static void test_res(const UnitCell &ucell,
                         ModulePW::PW_Basis *rho_basis,
                         const std::complex<double> *tot_N,
                         std::complex<double> *phi,
                         double *d_eps);
 
  private:
};
 
} // namespace elecstate
 
#include "pot_base.h"
namespace elecstate
{
// new interface for elecstate::Potential
class PotHartree : public PotBase
{
  public:
    PotHartree(const ModulePW::PW_Basis* rho_basis_in);
 
    void cal_v_eff(const Charge*const chg, const UnitCell*const ucell, ModuleBase::matrix& v_eff);
};
 
} // namespace elecstate
 
#endif // Hartree energy