kedf_lkt.h

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#ifndef KEDF_LKT_H
#define KEDF_LKT_H
#include <cmath>
#include <cstdio>
 
#include "source_base/global_function.h"
#include "source_base/matrix.h"
#include "source_base/timer.h"
#include "source_basis/module_pw/pw_basis.h"
 
class KEDF_LKT
{
  public:
    KEDF_LKT()
    {
        this->stress.create(3, 3);
    }
    ~KEDF_LKT()
    {
    }
 
    void set_para(double dV, double lkt_a);
 
    double get_energy(const double* const* prho, ModulePW::PW_Basis* pw_rho);
    double get_energy_density(const double* const* prho, int is, int ir, ModulePW::PW_Basis* pw_rho);
    void tau_lkt(const double* const* prho, ModulePW::PW_Basis* pw_rho, double* rtau_lkt);
    void lkt_potential(const double* const* prho, ModulePW::PW_Basis* pw_rho, ModuleBase::matrix& rpotential);
    void get_stress(const double* const* prho, ModulePW::PW_Basis* pw_rho);
 
    double lkt_energy = 0.; // LKT energy
    ModuleBase::matrix stress;
 
  private:
    void nabla(const double* pinput, ModulePW::PW_Basis* pw_rho, double** routput);
    void divergence(const double* const* pinput, ModulePW::PW_Basis* pw_rho, double* routput);
    void get_as(const double* prho, const double* const* pnabla_rho, const int nrxx, double* as);
 
    double dV_ = 0.; // volume element = V/nxyz
    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)
    const double s_coef_
        = 1.0 / (2. * std::pow(3 * std::pow(M_PI, 2.0), 1.0 / 3.0)); // coef of s, s=s_coef * |nabla rho|/rho^{4/3}
    double lkt_a_ = 1.3;
};
#endif