mpqc::lcao::KSFockBuilder< Tile, Policy > Class Template Reference

Documentation

template<typename Tile, typename Policy>
class mpqc::lcao::KSFockBuilder< Tile, Policy >

Supports KS-DFT by containing two Fock builders: JKFockBuilder (to handle coulomb and exact exchange) and XCFockBuilder (to handle the exchange-correlation component).

Public Types
using	base_type = FockBuilder< Tile, Policy >
using	array_type = typename base_type::array_type
using	arrayvec_type = typename base_type::arrayvec_type
using	result_type = typename base_type::result_type

Public Member Functions
	~KSFockBuilder ()=default
	KSFockBuilder (const KeyVal &kv)
result_type	operator() (arrayvec_type const &D, arrayvec_type const &C, double target_precision) override
void	register_fock (const arrayvec_type &fock, FormulaRegistry< array_type > &registry) const override

Member Typedef Documentation

array_type

template<typename Tile , typename Policy >

using mpqc::lcao::KSFockBuilder< Tile, Policy >::array_type = typename base_type::array_type

arrayvec_type

template<typename Tile , typename Policy >

using mpqc::lcao::KSFockBuilder< Tile, Policy >::arrayvec_type = typename base_type::arrayvec_type

base_type

template<typename Tile , typename Policy >

using mpqc::lcao::KSFockBuilder< Tile, Policy >::base_type = FockBuilder<Tile, Policy>

result_type

template<typename Tile , typename Policy >

using mpqc::lcao::KSFockBuilder< Tile, Policy >::result_type = typename base_type::result_type

Constructor & Destructor Documentation

~KSFockBuilder()

template<typename Tile , typename Policy >

mpqc::lcao::KSFockBuilder< Tile, Policy >::~KSFockBuilder ( )

default

KSFockBuilder()

template<typename Tile , typename Policy >

mpqc::lcao::KSFockBuilder< Tile, Policy >::KSFockBuilder ( const KeyVal &  kv )

inline

KeyVal constructor of KSFockBuilder

Parameters

kv	the KeyVal object; it will be queried for two builders: Keyword Type Default Description jk JKFockBuilder none The builder for coulomb and exact exchange xc XCFockBuilder none The builder for exchange-correlation energy

Member Function Documentation

operator()()

template<typename Tile , typename Policy >

result_type mpqc::lcao::KSFockBuilder< Tile, Policy >::operator() ( arrayvec_type const &  D, arrayvec_type const &  C, double  target_precision  )

inlineoverride

register_fock()

template<typename Tile , typename Policy >

void mpqc::lcao::KSFockBuilder< Tile, Policy >::register_fock ( const arrayvec_type &  fock, FormulaRegistry< array_type > &  registry  ) const

inlineoverride

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

• mpqc/chemistry/qc/lcao/scf/fwd.h
• mpqc/chemistry/qc/lcao/scf/ks_fock_builder.h