Class ORB_gen_tables

Class Documentation

class ORB_gen_tables

used to be ‘Use_Overlap_Table’, now the name is ‘ORB_gen_tables’

Public Functions

ORB_gen_tables()
~ORB_gen_tables()
void gen_tables(ofstream &ofs_in, const int &job0, LCAO_Orbitals &orb, const int &Lmax_exx, const int &out_descriptor)

call in hamilt_linear::init_before_ions.

Parameters

out_descriptor – whether to generate descriptors

inline void set_unit(const double &v)
void snap_psipsi(double olm[], const int &job, const char &dtype, const Vector3<double> &R1, const int &I1, const int &l1, const int &m1, const int &n1, const Vector3<double> &R2, const int &I2, const int &l2, const int &m2, const int &n2, const int &nspin, complex<double> *olm1 = NULL) const
Parameters

  • job – 0 for matrix element of either S or T, 1 for its derivatives

  • dtype – derivative type, ‘S’ for overlap, ‘T’ for kinetic energy, ‘D’ for descriptor in deepks

void snap_psibeta(double nlm[], const int &job, const Vector3<double> &R1, const int &I1, const int &l1, const int &m1, const int &n1, const Vector3<double> &R2, const int &I2, const int &l2, const int &m2, const int &n2, const Vector3<double> &Rnl, const int &type, const matrix &dion, const int &nspin, const ComplexArray &d_so, const int &count_soc, int *index1_soc, int *index2_soc, const int &nproj_in, complex<double> *nlm1 = NULL, const int is = 0) const
Parameters

job – job = 0 for vnl matrix elements, job = 1 for its derivatives

Public Members

ORB_table_phi MOT

set as public because in hamilt_linear, we need to destroy the tables: SR,TR,NR after ionic optimization is done.

ORB_table_beta tbeta
ORB_table_alpha talpha

if we want to add table for descriptors, we should consider here mohan 2021-02-09

Friends

friend class ORB_control