Class Numerical_Orbital_Lm

• Defined in File ORB_atomic_lm.h

Class Documentation

class Numerical_Orbital_Lm

CLASS Num_orbital_lm

Note : contain information about each orbital : psi(l,m) all features of orbital’s shape

Public Types

enum Psi_Type

Values:

enumerator Psi

enumerator Psif

enumerator Psik

enumerator Psik2

Public Functions

Numerical_Orbital_Lm()

~Numerical_Orbital_Lm()

void set_orbital_info(const 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, const double *psi_in, const int &nk_in, const double &dk_in, const double &dr_uniform, bool flag_plot, bool flag_sbpool, const bool &force_flag)

EXPLAIN : set information about Numerical_Orbital_Lm.

inline const string &getLabel() const

inline const int &getType() const

inline const int &getL() const

inline const int &getChi() const

inline const double *getPsiuniform() const

inline const double *getDpsiuniform() const

inline const int &getNruniform() const

inline const double &getDruniform() const

inline const int &getNr() const

inline const int &getNk() const

inline const double &getRcut() const

inline const double &getKcut() const

inline const double *getRadial() const

inline const vector<double> &get_r_radial() const

inline const double &getRadial(const int ir) const

inline const double *getRab() const

inline const vector<double> &get_rab() const

inline const double &getRab(const int ir) const

inline const double &getDk() const

inline const double *getKpoint() const

inline const double &getKpoint(const int ik) const

inline const vector<double> &get_k_radial() const

inline const double *getPsi() const

inline const double &getPsi(const int ir) const

inline const vector<double> &get_psi() const

inline const double *getPsi_r() const

inline const double &getPsi_r(const int ir) const

inline const double *getPsif() const

inline const double &getPsif(const int ik) const

inline const vector<double> &get_psif() const

inline const double *getPsi_k() const

inline const double &getPsi_k(const int ik) const

inline const vector<double> &get_psi_k() const

inline const double *getPsi_k2() const

inline const double &getPsi_k2(const int ik) const

inline const vector<double> &get_psi_k2() const

Public Members

vector<double> psi_uniform

vector<double> dpsi_uniform

int nr_uniform

double dr_uniform

double zty

the valus of psi at 0.