MPQC: mpqc::lcao::pbc::ReferenceFockBuilder< Tile, Policy, Factory > Class Template Reference

Class List

Documentation

template<typename Tile, typename Policy, typename Factory>
class mpqc::lcao::pbc::ReferenceFockBuilder< Tile, Policy, Factory >

ReferenceFockBuilder is a reference implementation in zRHF that uses 4-center (stored or direct) integrals.

Warning: This is a very inefficient builder when used with direct integrals: the sparsity of density matrix is not considered and sum over unit cells for coulomb interaction is not parallelized. It is only useful for reference computation

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

using	result_type = typename FockBuilder< Tile, Policy >::result_type

Public Member Functions
	ReferenceFockBuilder (Factory &ao_factory, bool compute_J=true, bool compute_K=true)

	~ReferenceFockBuilder ()

result_type	operator() (array_type const &D, double, bool) override

void	register_fock (const array_type &fock, FormulaRegistry< array_type > &registry) const override

Vector3i	fock_lattice_range () const override

Member Typedef Documentation

◆ array_type

template<typename Tile , typename Policy , typename Factory >

using mpqc::lcao::pbc::ReferenceFockBuilder< Tile, Policy, Factory >::array_type = typename FockBuilder<Tile, Policy>::array_type

◆ result_type

template<typename Tile , typename Policy , typename Factory >

using mpqc::lcao::pbc::ReferenceFockBuilder< Tile, Policy, Factory >::result_type = typename FockBuilder<Tile, Policy>::result_type

Constructor & Destructor Documentation

◆ ReferenceFockBuilder()

template<typename Tile , typename Policy , typename Factory >

mpqc::lcao::pbc::ReferenceFockBuilder< Tile, Policy, Factory >::ReferenceFockBuilder	(	Factory &	ao_factory,
		bool	compute_J = `true`,
		bool	compute_K = `true`
	)

inline

◆ ~ReferenceFockBuilder()

template<typename Tile , typename Policy , typename Factory >

mpqc::lcao::pbc::ReferenceFockBuilder< Tile, Policy, Factory >::~ReferenceFockBuilder ( )

inline

Member Function Documentation

◆ fock_lattice_range()

template<typename Tile , typename Policy , typename Factory >

Vector3i mpqc::lcao::pbc::ReferenceFockBuilder< Tile, Policy, Factory >::fock_lattice_range ( ) const

inlineoverride

◆ operator()()

template<typename Tile , typename Policy , typename Factory >

result_type mpqc::lcao::pbc::ReferenceFockBuilder< Tile, Policy, Factory >::operator()	(	array_type const &	D,
		double	,
		bool
	)

inlineoverride

◆ register_fock()

template<typename Tile , typename Policy , typename Factory >

void mpqc::lcao::pbc::ReferenceFockBuilder< Tile, Policy, Factory >::register_fock	(	const array_type &	fock,
		FormulaRegistry< array_type > &	registry
	)		const

inlineoverride

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

mpqc/chemistry/qc/lcao/scf/fwd.h
mpqc/chemistry/qc/lcao/scf/pbc/direct_fock_builder.h