kedf_vw.h

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#ifndef KEDF_vW_H
#define KEDF_vW_H
#include <cmath>
#include <cstdio>
 
#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"
 
class KEDF_vW
{
  public:
    KEDF_vW()
    {
        this->stress.create(3, 3);
    }
    ~KEDF_vW()
    {
    }
 
    void set_para(double dV, double vw_weight);
 
    double get_energy(double** pphi, ModulePW::PW_Basis* pw_rho);
    double get_energy_density(double** pphi, int is, int ir, ModulePW::PW_Basis* pw_rho);
    void tau_vw(const double* const* pphi, ModulePW::PW_Basis* pw_rho, double* rtau_vw);
    void vw_potential(const double* const* pphi, ModulePW::PW_Basis* pw_rho, ModuleBase::matrix& rpotential);
    void get_stress(const double* const* pphi, ModulePW::PW_Basis* pw_rho);
 
    double vw_energy = 0.;
    ModuleBase::matrix stress;
 
  private:
    void laplacian_phi(const double* const* pphi, double** rLapPhi, ModulePW::PW_Basis* pw_rho);
 
    double dV_ = 0.;
    double vw_weight_ = 1.;
};
#endif