mpqc::lcao::OrbitalRegistry< Value > Class Template Reference

Documentation

template<typename Value>
class mpqc::lcao::OrbitalRegistry< Value >

map OrbitalIndex to Value object

Public Types
using	Key = OrbitalIndex
using	value_type = typename Registry< Key, Value >::value_type
using	container_type = typename Registry< Key, Value >::container_type
using	iterator = typename Registry< Key, Value >::iterator
using	const_iterator = typename Registry< Key, Value >::const_iterator

Public Member Functions
	OrbitalRegistry ()=default
	OrbitalRegistry (const container_type &map)
	OrbitalRegistry (const KeyVal &kv)
	The KeyVal ctor must be provided as a specialization. More...
void	add (const Value &val)
	add Value that has index() function as key type More...
void	add (const Key &key, const Value &val)
void	clear () override
	specialize, if needed More...

Member Typedef Documentation

const_iterator

template<typename Value >

using mpqc::lcao::OrbitalRegistry< Value >::const_iterator = typename Registry<Key, Value>::const_iterator

container_type

template<typename Value >

using mpqc::lcao::OrbitalRegistry< Value >::container_type = typename Registry<Key, Value>::container_type

iterator

template<typename Value >

using mpqc::lcao::OrbitalRegistry< Value >::iterator = typename Registry<Key, Value>::iterator

Key

template<typename Value >

using mpqc::lcao::OrbitalRegistry< Value >::Key = OrbitalIndex

value_type

template<typename Value >

using mpqc::lcao::OrbitalRegistry< Value >::value_type = typename Registry<Key, Value>::value_type

Constructor & Destructor Documentation

OrbitalRegistry() [1/3]

template<typename Value >

mpqc::lcao::OrbitalRegistry< Value >::OrbitalRegistry ( )

default

OrbitalRegistry() [2/3]

template<typename Value >

mpqc::lcao::OrbitalRegistry< Value >::OrbitalRegistry ( const container_type &  map )

inline

OrbitalRegistry() [3/3]

mpqc::lcao::gaussian::OrbitalBasisRegistry::OrbitalRegistry ( const KeyVal &  kv )

inlineexplicit

The KeyVal ctor must be provided as a specialization.

The KeyVal constructor.

Parameters

kv	the KeyVal object, it will be queried for the following keywords:

Keyword	Type	Default	Description
basis	AtomicBasis	none	the orbital basis set
df_basis	AtomicBasis	none	an optional density-fitting basis set
aux_basis	AtomicBasis	none	an optional auxiliary basis set for the F12 theories
vir_basis	AtomicBasis	none	an optional basis set for supporting unoccupied orbitals in dual-basis methods
min_basis	AtomicBasis	see notes	a compact minimal basis; default is the Huzinaga MINI basis from GAMESS (or, if not available, STO-3G)

Member Function Documentation

add() [1/2]

template<typename Value >

void mpqc::lcao::OrbitalRegistry< Value >::add ( const Key &  key, const Value &  val  )

inline

add by Key and Value

Note

val is copied

add() [2/2]

template<typename Value >

void mpqc::lcao::OrbitalRegistry< Value >::add ( const Value &  val )

inline

add Value that has index() function as key type

clear()

void mpqc::lcao::gaussian::OrbitalBasisRegistry::clear ( )

inlineoverride

specialize, if needed

specialization of OrbitalRegistry::clear() only removes elements that do not update their state automatically. Only gaussian::AtomicBasis objects update with atomic positions.

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

• mpqc/chemistry/qc/lcao/expression/fwd.h
• mpqc/chemistry/qc/lcao/expression/orbital_registry.h
• mpqc/chemistry/qc/lcao/basis/basis_registry.cpp
• mpqc/chemistry/qc/lcao/basis/basis_registry.h