bessel_basis.h

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//==========================================================
// AUTHOR : mohan
// DATE : 2009-3-29
// Last Modify : 2021-01-04
//==========================================================
#ifndef BESSEL_BASIS_H
#define BESSEL_BASIS_H
#include "../../source_base/global_function.h"
#include "../../source_base/realarray.h"
 
#include "../../source_cell/unitcell.h"
 
//==========================================================
// CLASS :
// NAME :  Bessel_Basis
//==========================================================
class Bessel_Basis
{
public:
    Bessel_Basis();
    ~Bessel_Basis();
 
    void init( 
        const bool start_from_file,
        const double &ecutwfc,
        const int &ntype,
        const int &lmax_in,
        const bool &smooth,
        const double &sigma,
        const double &rcut_in,
        const double &tol_in,
        const UnitCell& ucell,
        const double &dk = 0.01,
        const double &dr = 0.01
        );
    const int& get_ecut_number() const { return Ecut_number;}
 
    double Polynomial_Interpolation(const int &it, const int &l, const int &ic, const double &gnorm)const;
    double Polynomial_Interpolation2(const int &l, const int &ie, const double &gnorm)const;
 
    
    const double &get_ecut() const {return ecut;}
    const double &get_rcut() const {return rcut;}
 
    const double &get_tolerence() const {return tolerence;}
 
 
    const bool &get_smooth() const {return smooth;}
    const double &get_sigma() const {return sigma;}
 
private:
    ModuleBase::realArray Faln;
 
    ModuleBase::realArray C4;
 
    ModuleBase::realArray TableOne;
 
    int kmesh=0;
    double Dk;
    int Ecut_number;
    double rcut=0.0;
    double ecut=0.0;
    double tolerence=0.0;
    bool smooth=false;
    double sigma=0.0;
 
    void allocate_C4(
        const int &ntype,
        const int &lmax, 
        const int &nmax,
        const int &ecut_number,
        const UnitCell& ucell
        );
 
    void readin_C4(
        const std::string &name,
        const int &ntype,
        const int &ecut,
        const int &rcut,
        const int &ecut_number,
        const double &tolerence,
        const UnitCell& ucell
        );
 
    void init_TableOne();
 
    void init_Faln(
        const int &ntype,
        const int &lmax,
        const int &nmax,
        const int &ecut_number,
        const UnitCell& ucell
        );
    
    int nwfc=0;
 
    void init_TableOne(
        const bool smooth_in,
        const double &sigma_in,
        const double &ecut,
        const double &rcut,
        const double &dr,
        const double &dk,
        const int &lmax,
        const int &ecut_number,
        const double &tolerence);
};
 
#endif