Exx_Abfs::Construct_Orbs Class Reference

#include <exx_abfs-construct_orbs.h>

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Static Public Member Functions
static std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > >	change_orbs (const LCAO_Orbitals &orb_in, const double kmesh_times)
static std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > >	change_orbs (const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &orb_in, const double kmesh_times)
static std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > >	abfs_same_atom (const UnitCell &ucell, const LCAO_Orbitals &orb, const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &lcaos, const double kmesh_times_mot, const double times_threshold=0)
static void	print_orbs_size (const UnitCell &ucell, const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &orbs, std::ostream &os)
static std::vector< std::vector< std::vector< double > > >	get_multipole (const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &orb_in)
static std::vector< double >	get_Rcut (const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &orb_in)
static double	get_Rmax (const std::vector< double > &rcut)
static double	get_Rmax (const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &orb_in)
static void	filter_empty_orbs (std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &orbs)

Static Private Member Functions
static std::vector< std::vector< std::vector< std::vector< double > > > >	psi_mult_psi (const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &lcaos)
static std::vector< std::vector< std::vector< std::vector< double > > > >	psir_mult_psir (const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &lcaos)
static std::vector< std::vector< std::vector< std::vector< double > > > >	orth (const std::vector< std::vector< std::vector< std::vector< double > > > > &psis, const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &lcaos, const double norm_threshold=std::numeric_limits< double >::min())
static std::vector< std::vector< std::vector< std::vector< double > > > >	pca (const UnitCell &ucell, const LCAO_Orbitals &orb, const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &abfs, const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &orbs, const double kmesh_times_mot, const double times_threshold)
static std::vector< std::vector< std::vector< std::vector< double > > > >	div_r (const std::vector< std::vector< std::vector< std::vector< double > > > > &psirs, const std::vector< double > &r_radial)
static std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > >	orbital (const std::vector< std::vector< std::vector< std::vector< double > > > > &psis, const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &orbs_info, const double kmesh_times)
static std::vector< std::vector< std::vector< std::vector< double > > > >	get_psi (const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &orbs)

Member Function Documentation

abfs_same_atom()

std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > Exx_Abfs::Construct_Orbs::abfs_same_atom ( const UnitCell &  ucell, const LCAO_Orbitals &  orb, const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &  lcaos, const double  kmesh_times_mot, const double  times_threshold = 0  )

static

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change_orbs() [1/2]

std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > Exx_Abfs::Construct_Orbs::change_orbs ( const LCAO_Orbitals &  orb_in, const double  kmesh_times  )

static

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change_orbs() [2/2]

std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > Exx_Abfs::Construct_Orbs::change_orbs ( const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &  orb_in, const double  kmesh_times  )

static

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div_r()

std::vector< std::vector< std::vector< std::vector< double > > > > Exx_Abfs::Construct_Orbs::div_r ( const std::vector< std::vector< std::vector< std::vector< double > > > > &  psirs, const std::vector< double > &  r_radial  )

staticprivate

filter_empty_orbs()

void Exx_Abfs::Construct_Orbs::filter_empty_orbs ( std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &  orbs )

static

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get_multipole()

std::vector< std::vector< std::vector< double > > > Exx_Abfs::Construct_Orbs::get_multipole ( const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &  orb_in )

static

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get_psi()

std::vector< std::vector< std::vector< std::vector< double > > > > Exx_Abfs::Construct_Orbs::get_psi ( const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &  orbs )

staticprivate

get_Rcut()

std::vector< double > Exx_Abfs::Construct_Orbs::get_Rcut ( const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &  orb_in )

static

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get_Rmax() [1/2]

static double Exx_Abfs::Construct_Orbs::get_Rmax ( const std::vector< double > &  rcut )

inlinestatic

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get_Rmax() [2/2]

static double Exx_Abfs::Construct_Orbs::get_Rmax ( const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &  orb_in )

inlinestatic

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orbital()

std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > Exx_Abfs::Construct_Orbs::orbital ( const std::vector< std::vector< std::vector< std::vector< double > > > > &  psis, const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &  orbs_info, const double  kmesh_times  )

staticprivate

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orth()

std::vector< std::vector< std::vector< std::vector< double > > > > Exx_Abfs::Construct_Orbs::orth ( const std::vector< std::vector< std::vector< std::vector< double > > > > &  psis, const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &  lcaos, const double  norm_threshold = std::numeric_limits<double>::min()  )

staticprivate

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pca()

std::vector< std::vector< std::vector< std::vector< double > > > > Exx_Abfs::Construct_Orbs::pca ( const UnitCell &  ucell, const LCAO_Orbitals &  orb, const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &  abfs, const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &  orbs, const double  kmesh_times_mot, const double  times_threshold  )

staticprivate

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print_orbs_size()

void Exx_Abfs::Construct_Orbs::print_orbs_size ( const UnitCell &  ucell, const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &  orbs, std::ostream &  os  )

static

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psi_mult_psi()

std::vector< std::vector< std::vector< std::vector< double > > > > Exx_Abfs::Construct_Orbs::psi_mult_psi ( const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &  lcaos )

staticprivate

psir_mult_psir()

std::vector< std::vector< std::vector< std::vector< double > > > > Exx_Abfs::Construct_Orbs::psir_mult_psir ( const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &  lcaos )

staticprivate

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The documentation for this class was generated from the following files:

• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_ri/exx_abfs-construct_orbs.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_ri/exx_abfs-construct_orbs.cpp