Class LCAO_Orbitals¶

Defined in File ORB_read.h

Class Documentation¶

class LCAO_Orbitals¶

advices for reconstructions:

each set of orbitals should have: lmax, dr, dk, rmax, lmax, etc.

the orbitals include : NAO, non-local projectors, descriptors, etc.

mohan note 2021-02-13

Public Functions

LCAO_Orbitals()¶

~LCAO_Orbitals()¶

void Read_Orbitals(ofstream &ofs_in, const int &ntype_in, const int &lmax_in, const int &out_descriptor, const int &out_r_matrix, const bool &force_flag, const int &my_rank)¶

void Read_PAO(ofstream &ofs_in, const int &it, const bool &force_flag, const int &my_rank)¶

void Set_NonLocal(const int &it, int &n_projectors)¶: in order to get rid of the .NONLOCAL file.

void Read_NonLocal(const int &it, int &n_projectors, const int &my_rank)¶: read in the NONLOCAL projector from file.

void Read_Descriptor(ofstream &ofs_in, const bool &force_flag, const int &my_rank)¶

inline const double &get_ecutwfc(void) const¶

inline const int &get_kmesh(void) const¶

inline const double &get_dk(void) const¶

inline const double &get_dR(void) const¶

inline const double &get_Rmax(void) const¶

inline const int &get_lmax(void) const¶

inline const int &get_lmax_d(void) const¶: lmax of descriptor basis

inline const int &get_nchimax(void) const¶

inline const int &get_nchimax_d(void) const¶: nchimax of descriptor basis

inline const int &get_ntype(void) const¶

inline const double &get_dr_uniform(void) const¶

inline const double &get_rcutmax_Phi(void) const¶

inline const double &get_rcutmax_Beta(void) const¶

Public Members

Numerical_Orbital *Phi¶: numerical atomic orbitals

Numerical_Nonlocal *Beta¶: nonlocal projectors (1-dimension array)

Numerical_Orbital *Alpha¶: descriptor bases, saved as one-type atom orbital

double ecutwfc¶

double dk¶

double dR¶

double Rmax¶

int *nproj¶

int nprojmax¶

double dr_uniform¶

bool read_in_flag¶

std::vector<string> orbital_file¶

std::vector<string> nonlocal_file¶

string descriptor_file¶