mpqc.Chemistry.ElectronicStructure.LCAO

Collaboration diagram for mpqc.Chemistry.ElectronicStructure.LCAO:

Documentation

Classes/functions related to the LCAO (Linear Combination of Atomic Orbitals) numerical representation used in elecrronic structure.

Classes
class	mpqc::lcao::OrbitalIndex
	OrbitalIndex denotes a LCAO or AO index space. More...
class	mpqc::lcao::OrbitalSpace< Array >
	OrbitalSpace represents a set of LCAO. More...
class	mpqc::lcao::DecoratedOrbitalSpace< Array, OrbitalAttribute, AttributeTag >
	an OrbitalSpace where each orbital in addition to irrep has additional attributes More...

Namespaces
	mpqc::lcao::detail

Modules
	mpqc.Chemistry.ElectronicStructure.LCAO.Basis
	mpqc.Chemistry.ElectronicStructure.LCAO.Integral
	mpqc.Chemistry.ElectronicStructure.LCAO.Operator

Typedefs
template<typename Array >
using	mpqc::lcao::CanonicalOrbitalSpace = DecoratedOrbitalSpace< Array, double, detail::CanonicalAttributeTag >
template<typename Array >
using	mpqc::lcao::PopulatedOrbitalSpace = DecoratedOrbitalSpace< Array, double, detail::PopulatedAttributeTag >
	Populated orbitals are decorated by occupancies, no order assumed. More...

Functions
OrbitalIndex	mpqc::lcao::make_base_index (const OrbitalIndex &idx)
template<typename String , typename = typename std::enable_if<not std::is_same< typename std::decay<String>::type, OrbitalIndex>::value>::type>
	mpqc::lcao::OrbitalIndex::OrbitalIndex (String &&symbol)
	constructs from a label More...

Typedef Documentation

CanonicalOrbitalSpace

template<typename Array >

using mpqc::lcao::CanonicalOrbitalSpace = typedef DecoratedOrbitalSpace<Array, double, detail::CanonicalAttributeTag>

Canonical orbitals are decorated by energies, in each irrep block appear in the order of increasing energy

PopulatedOrbitalSpace

template<typename Array >

using mpqc::lcao::PopulatedOrbitalSpace = typedef DecoratedOrbitalSpace<Array, double, detail::PopulatedAttributeTag>

Populated orbitals are decorated by occupancies, no order assumed.

Function Documentation

make_base_index()

OrbitalIndex mpqc::lcao::make_base_index ( const OrbitalIndex &  idx )

inline

OrbitalIndex()

template<typename String , typename >

mpqc::lcao::OrbitalIndex::OrbitalIndex

(

String &&

symbol

)

constructs from a label

Construct OrbitalIndex from a string object

Template Parameters

String

a string type (std::basic_string or const char*)

Parameters

symbol