kedf_tf.h

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#ifndef KEDF_TF_H
#define KEDF_TF_H
#include <math.h>
#include <stdio.h>
 
#include "source_base/global_function.h"
#include "source_base/matrix.h"
#include "source_base/timer.h"
 
class KEDF_TF
{
  public:
    KEDF_TF()
    {
        this->stress.create(3, 3);
    }
    ~KEDF_TF()
    {
    }
 
    void set_para(int nx, double dV, double tf_weight);
 
    double get_energy(const double* const* prho);
    double get_energy_density(const double* const* prho, int is, int ir);
    void tau_tf(const double* const* prho, double* rtau_tf);
    void tf_potential(const double* const* prho, ModuleBase::matrix& rpotential);
    void get_stress(double cell_vol);
 
    double tf_energy = 0.; // TF energy
    ModuleBase::matrix stress;
 
  private:
    int nx_ = 0;            // number of real space points in current core
    double dV_ = 0.;        // volume element = V/nxyz
    double tf_weight_ = 1.; // weight of TF KEDF
    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)
};
#endif