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Public Attributes | List of all members
q3::paw_one_center::ReferenceStateInputs Struct Reference

Everything the engine needs to rebuild a dataset's own reference state. More...

#include <init.hpp>

Public Attributes

const std::vector< AngularPoint > * angular_grid {nullptr}
 
const ChannelExpansion * expansion {nullptr}
 
const XCFunctional * functional {nullptr}
 
const GauntCoefficientTable * gaunt {nullptr}
 
const std::vector< std::vector< std::array< Real, 3 > > > * harmonic_gradients {nullptr}
 
const std::vector< std::vector< Real > > * harmonics {nullptr}
 
const PawPseudopotential * pseudopotential {nullptr}
 

Detailed Description

Everything the engine needs to rebuild a dataset's own reference state.

Definition at line 42 of file init.hpp.

Member Data Documentation

◆ angular_grid

const std::vector<AngularPoint>* q3::paw_one_center::ReferenceStateInputs::angular_grid {nullptr}

Definition at line 46 of file init.hpp.

Referenced by q3::paw_one_center::PawOneCenterTerms::build().

◆ expansion

const ChannelExpansion* q3::paw_one_center::ReferenceStateInputs::expansion {nullptr}

Definition at line 44 of file init.hpp.

Referenced by q3::paw_one_center::PawOneCenterTerms::build().

◆ functional

const XCFunctional* q3::paw_one_center::ReferenceStateInputs::functional {nullptr}

Definition at line 49 of file init.hpp.

Referenced by q3::paw_one_center::PawOneCenterTerms::build().

◆ gaunt

const GauntCoefficientTable* q3::paw_one_center::ReferenceStateInputs::gaunt {nullptr}

Definition at line 45 of file init.hpp.

Referenced by q3::paw_one_center::PawOneCenterTerms::build().

◆ harmonic_gradients

const std::vector<std::vector<std::array<Real, 3> > >* q3::paw_one_center::ReferenceStateInputs::harmonic_gradients {nullptr}

Definition at line 48 of file init.hpp.

Referenced by q3::paw_one_center::PawOneCenterTerms::build().

◆ harmonics

const std::vector<std::vector<Real> >* q3::paw_one_center::ReferenceStateInputs::harmonics {nullptr}

Definition at line 47 of file init.hpp.

Referenced by q3::paw_one_center::PawOneCenterTerms::build().

◆ pseudopotential

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

Definition at line 43 of file init.hpp.

Referenced by q3::paw_one_center::PawOneCenterTerms::build().

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