Everything reusable across SCF steps for one species. More...

#include <scf_terms.hpp>

Public Member Functions
int	number_of_channels () const

Public Attributes
std::vector< AngularPoint >	angular_grid

std::shared_ptr< PawOneCenterConvention >	convention

ChannelExpansion	expansion

GauntCoefficientTable	gaunt

bool	gradient_corrected {false}

std::vector< std::vector< std::array< Real, 3 > > >	harmonic_gradients

std::vector< std::vector< Real > >	harmonics

const PawPseudopotential *	pseudopotential {nullptr}

Detailed Description

Everything reusable across SCF steps for one species.

Definition at line 80 of file scf_terms.hpp.

Member Function Documentation

◆ number_of_channels()

int q3::paw_one_center::SpeciesOneCenterContext::number_of_channels ( ) const

inline

Definition at line 95 of file scf_terms.hpp.

References expansion, and q3::paw_one_center::ChannelExpansion::size().

Member Data Documentation

◆ angular_grid

std::vector<AngularPoint> q3::paw_one_center::SpeciesOneCenterContext::angular_grid

Definition at line 84 of file scf_terms.hpp.

◆ convention

std::shared_ptr<PawOneCenterConvention> q3::paw_one_center::SpeciesOneCenterContext::convention

How this dataset's one-center numbers are referenced. Owned per species because it caches that species' reference state.

Definition at line 93 of file scf_terms.hpp.

◆ expansion

ChannelExpansion q3::paw_one_center::SpeciesOneCenterContext::expansion

Definition at line 82 of file scf_terms.hpp.

Referenced by number_of_channels().

◆ gaunt

GauntCoefficientTable q3::paw_one_center::SpeciesOneCenterContext::gaunt

Definition at line 83 of file scf_terms.hpp.

◆ gradient_corrected

bool q3::paw_one_center::SpeciesOneCenterContext::gradient_corrected {false}

Definition at line 87 of file scf_terms.hpp.

◆ harmonic_gradients

std::vector<std::vector<std::array<Real, 3> > > q3::paw_one_center::SpeciesOneCenterContext::harmonic_gradients

Definition at line 86 of file scf_terms.hpp.

◆ harmonics

std::vector<std::vector<Real> > q3::paw_one_center::SpeciesOneCenterContext::harmonics

Definition at line 85 of file scf_terms.hpp.

◆ pseudopotential

const PawPseudopotential* q3::paw_one_center::SpeciesOneCenterContext::pseudopotential {nullptr}

Definition at line 81 of file scf_terms.hpp.

The documentation for this struct was generated from the following file:

src/layer_4_computation/paw/one_center/scf_terms.hpp

Public Member Functions

Public Attributes