ORB_atomic_lm.h

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//=========================================================
//AUTHOR : liaochen
//DATE : 2008-11-12
//UPDATE : Peize Lin change all pointer to std::vector 2016-05-14
//=========================================================
#ifndef NUMERICAL_ORBITAL_LM_H
#define NUMERICAL_ORBITAL_LM_H
 
#include <vector>
using std::vector;
#include "source_base/global_function.h"
 
class Numerical_Orbital_Lm
{
    friend class Numerical_Orbital;
 
    public:
 
    std::vector<double> psi_uniform;// mohan add 2009-5-10
    std::vector<double> dpsi_uniform; //liaochen add 2010/5/11
    std::vector<double> ddpsi_uniform; //wenfei add 2022/7/13
    
    int nr_uniform;// mohan add 2009-5-10
    double dr_uniform;// mohan add 2009-5-10
    double zty; 
    
    Numerical_Orbital_Lm();
    ~Numerical_Orbital_Lm();
 
    // Peize Lin add 2017-12-12
    enum class Psi_Type{ Psi, Psif, Psik, Psik2 };
 
    void set_orbital_info
    (
        const std::string &label_in,
        const int &index_atom_type_in,
        const int &angular_momentum_l_in,
        const int &index_chi_in,
        const int &nr_in,
        const double *rab_in,
        const double *r_radial_in,
        const Psi_Type &psi_type,               // Peize Lin add 2017-12-12
        const double *psi_in,
        const int &nk_in,
        const double &dk_in,
        // Peize Lin delete lat0 2016-02-03
        const double &dr_uniform,
        bool flag_plot,                     // Peize Lin add flag_plot 2016-08-31
        bool flag_sbpool,                   // Peize Lin add flag_sbpool 2017-10-02
        const bool &force_flag // mohan add 2021-05-07
    );
 
private:
 
    void copy_parameter(
        const std::string &label_in,
        const int &index_atom_type_in,
        const int &angular_momentum_l_in,
        const int &index_chi_in,
        const int &nr_in,
        const double *rab_in,
        const double *r_radial_in,
        const int &nk_in,
        const double &dk_in,
        const double &dr_uniform_in);
 
    void cal_kradial(void);
    void cal_kradial_sbpool(void);
    void cal_rradial_sbpool(void);
    //void norm_test()const;
    void plot()const;
    //void use_uniform(const double &dr_uniform_in);
    void extra_uniform(const double &dr_uniform_in, const bool &force_flag);
 
    std::string label;
    int index_atom_type;
    int angular_momentum_l;
    int index_chi;
 
    int nr;
    int nk;
 
    double rcut;
    double kcut;
    double dk;
 
    std::vector<double> r_radial; 
    std::vector<double> k_radial;
 
    std::vector<double> rab;
 
    std::vector<double> psi;   
    std::vector<double> psir;  
    std::vector<double> psif;  
    std::vector<double> psik;  
    std::vector<double> psik2; 
 
public:
 
    const std::string& getLabel() const { return label; }
    const int& getType() const     { return index_atom_type; }
    const int& getL() const        { return angular_momentum_l; }
    const int& getChi() const      { return index_chi; }
 
    const double* getPsiuniform() const  { return ModuleBase::GlobalFunc::VECTOR_TO_PTR(psi_uniform); }
    const double* getDpsiuniform() const { return ModuleBase::GlobalFunc::VECTOR_TO_PTR(dpsi_uniform); }
    const int& getNruniform() const { return nr_uniform; }
    const double& getDruniform() const { return dr_uniform; }
 
    const int& getNr() const { return nr; }
    const int& getNk() const { return nk; }
 
    const double& getRcut() const { return rcut; }
    const double& getKcut() const { return kcut; }
    
    const double* getRadial() const             { return ModuleBase::GlobalFunc::VECTOR_TO_PTR(r_radial); }
    const std::vector<double>& get_r_radial() const  { return r_radial; }
    const double& getRadial(const int ir) const { return r_radial[ir]; }
 
    const double* getRab() const { return ModuleBase::GlobalFunc::VECTOR_TO_PTR(rab); }
    const std::vector<double>& get_rab() const { return rab; }
    const double& getRab(const int ir) const { return rab[ir]; }
    
    const double& getDk()const { return dk; }
    const double* getKpoint() const { return ModuleBase::GlobalFunc::VECTOR_TO_PTR(k_radial); }
    const double& getKpoint(const int ik) const { return k_radial[ik]; }
    const std::vector<double>& get_k_radial() const { return k_radial; }
 
    const double* getPsi() const { return ModuleBase::GlobalFunc::VECTOR_TO_PTR(psi);}
    const double& getPsi(const int ir) const { return psi[ir];} 
    const std::vector<double>& get_psi() const { return psi; }
    const double* getPsi_r() const { return ModuleBase::GlobalFunc::VECTOR_TO_PTR(psir); }
    const double& getPsi_r(const int ir) const { return psir[ir]; }
 
    const double* getPsif() const               { return ModuleBase::GlobalFunc::VECTOR_TO_PTR(psif); }
    const double& getPsif(const int ik) const   { return psif[ik]; }
    const std::vector<double>& get_psif() const      { return psif; }
    const double* getPsi_k() const              { return ModuleBase::GlobalFunc::VECTOR_TO_PTR(psik); }
    const double& getPsi_k(const int ik) const  { return psik[ik]; }
    const std::vector<double>& get_psi_k() const      { return psik; }
    const double* getPsi_k2() const             { return ModuleBase::GlobalFunc::VECTOR_TO_PTR(psik2); }
    const double& getPsi_k2(const int ik) const { return psik2[ik]; }
    const std::vector<double>& get_psi_k2() const      { return psik2; }
};
 
#endif