kedf_manager.h

Go to the documentation of this file.

#ifndef KEDF_MANAGER_H
#define KEDF_MANAGER_H
 
#include "source_basis/module_pw/pw_basis.h"
#include "kedf_lkt.h"
#include "kedf_tf.h"
#include "kedf_vw.h"
#include "kedf_wt.h"
#include "kedf_extwt.h"
#include "kedf_xwm.h"
#include "kedf_ml.h"
 
struct Input_para;
 
class KEDF_Manager
{
  public:
    KEDF_Manager(){}
 
    ~KEDF_Manager()
    {
        delete this->lkt_;
        delete this->tf_;
        delete this->vw_;
        delete this->wt_;
        delete this->extwt_;
        delete this->xwm_;
#ifdef __MLALGO
        delete this->ml_;
#endif
    }
 
    void init(
        const Input_para& inp,
        ModulePW::PW_Basis* pw_rho,
        const double dV,
        const double nelec
    );
 
    void get_potential(
        const double* const* prho,
        const double* const* pphi,
        ModulePW::PW_Basis* pw_rho,
        ModuleBase::matrix& rpot
    );
 
    double get_energy() const;
 
    void get_energy_density(
        const double* const* prho,
        const double* const* pphi,
        ModulePW::PW_Basis* pw_rho,
        double** rtau
    );
 
    void get_stress(
        const double omega,
        const double* const* prho,
        const double* const* pphi,
        ModulePW::PW_Basis* pw_rho,
        ModuleBase::matrix& kinetic_stress_
    );
 
    void record_energy(
        std::vector<std::string> &titles,
        std::vector<double> &energies_Ry
    );
 
    void generate_ml_target(
        const double * const *prho,
        ModulePW::PW_Basis *pw_rho,
        const double *veff
    );
 
private:
 
    KEDF_LKT* lkt_ = nullptr; // Luo-Karasiev-Trickey KEDF
    KEDF_TF* tf_ = nullptr;   // Thomas-Fermi KEDF
    KEDF_vW* vw_ = nullptr;   // von Weizsäcker KEDF
    KEDF_WT* wt_ = nullptr;   // Wang-Teter KEDF
    KEDF_ExtWT* extwt_ = nullptr; // Extended Wang-Teter KEDF
    KEDF_XWM* xwm_ = nullptr; // Xu-Wang-Ma KEDF
#ifdef __MLALGO
    KEDF_ML* ml_ = nullptr;   // Machine Learning KEDF
#endif
 
    std::string of_kinetic_ = "wt";  // Kinetic energy functional, such as TF, VW, WT
}; 
 
#endif // KEDF_MANAGER_H