Class ORB_control

Class Documentation

class ORB_control

Public Functions

ORB_control()
~ORB_control()
void set_orb_tables(ofstream &ofs_in, ORB_gen_tables &OGT, LCAO_Orbitals &orb, const int &ntype, const int &lmax, const double &lcao_ecut_in, const double &lcao_dk_in, const double &lcao_dr_in, const double &lcao_rmax_in, const double &lat0, const int &out_descriptor, const int &out_r_matrix, const int &Lmax_exx, const bool &force_flag, const int &my_rank)

Generate the S(overlap),T,NL matrix.

Parameters

  • ntype – number of speceies, mohan add 2021-04-26

  • lmax – value of Lmax for basis, mohan add 2021-04-26

void clear_after_ions(ORB_gen_tables &OGT, LCAO_Orbitals &orb, const int &out_descriptor)