Collaboration diagram for mpqc::lcao::pbc::FockBuilderImpl< Tile, Policy, J_Builder, K_Builder, MA_Builder >:

Documentation

template<typename Tile, typename Policy, typename J_Builder = DirectFockBuilder<Tile, Policy>, typename K_Builder = DirectFockBuilder<Tile, Policy>, typename MA_Builder = ::mpqc::pbc::ma::MA_CFFLatticeSum< pbc::gaussian::AOFactory<Tile, Policy>>>
class mpqc::lcao::pbc::FockBuilderImpl< Tile, Policy, J_Builder, K_Builder, MA_Builder >

pbc::MaJFockBuilder is an implementation of pbc::FockBuilder with multipole-accelerated 4-center Coulomb and 4-center exchange. For Coulomb, multipole approximation is used in Crystal Far Field. The builders for near-field Coulomb and exchange are customizable.

Public Types
using factory_type = pbc::gaussian::AOFactory< Tile, Policy >

using array_type = typename factory_type::TArray

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

Public Types inherited from mpqc::lcao::pbc::FockBuilder< Tile, Policy >
using array_type = TA::DistArray< Tile, Policy >

using result_type = std::tuple< array_type, std::optional< double > >

Public Member Functions
FockBuilderImpl (factory_type &factory)

~FockBuilderImpl ()

result_type operator() (array_type const &D, double target_precision, bool is_density_diagonal) override
This computes the 2-e part of the closed-shell Fock matrix in periodic HF. More...

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

Vector3i fock_lattice_range () const override
This returns the lattice range of Fock representation F(μ_0, ν_R) More...

const MA_Builder * multipole_builder () const

const J_Builder * coulomb_builder () const

const K_Builder * exchange_builder () const

Public Member Functions inherited from mpqc::lcao::pbc::FockBuilder< Tile, Policy >
virtual ~FockBuilder ()

Static Public Attributes
static constexpr const bool have_ma = !std::is_same_v<MA_Builder, void>

Member Typedef Documentation

◆ array_type

template<typename Tile , typename Policy , typename J_Builder = DirectFockBuilder<Tile, Policy>, typename K_Builder = DirectFockBuilder<Tile, Policy>, typename MA_Builder = ::mpqc::pbc::ma::MA_CFFLatticeSum< pbc::gaussian::AOFactory<Tile, Policy>>>

using mpqc::lcao::pbc::FockBuilderImpl< Tile, Policy, J_Builder, K_Builder, MA_Builder >::array_type = typename factory_type::TArray

◆ factory_type

template<typename Tile , typename Policy , typename J_Builder = DirectFockBuilder<Tile, Policy>, typename K_Builder = DirectFockBuilder<Tile, Policy>, typename MA_Builder = ::mpqc::pbc::ma::MA_CFFLatticeSum< pbc::gaussian::AOFactory<Tile, Policy>>>

using mpqc::lcao::pbc::FockBuilderImpl< Tile, Policy, J_Builder, K_Builder, MA_Builder >::factory_type = pbc::gaussian::AOFactory<Tile, Policy>

◆ result_type

template<typename Tile , typename Policy , typename J_Builder = DirectFockBuilder<Tile, Policy>, typename K_Builder = DirectFockBuilder<Tile, Policy>, typename MA_Builder = ::mpqc::pbc::ma::MA_CFFLatticeSum< pbc::gaussian::AOFactory<Tile, Policy>>>

using mpqc::lcao::pbc::FockBuilderImpl< Tile, Policy, J_Builder, K_Builder, MA_Builder >::result_type = typename FockBuilder<Tile, Policy>::result_type

Constructor & Destructor Documentation

◆ FockBuilderImpl()

template<typename Tile , typename Policy , typename J_Builder = DirectFockBuilder<Tile, Policy>, typename K_Builder = DirectFockBuilder<Tile, Policy>, typename MA_Builder = ::mpqc::pbc::ma::MA_CFFLatticeSum< pbc::gaussian::AOFactory<Tile, Policy>>>

mpqc::lcao::pbc::FockBuilderImpl< Tile, Policy, J_Builder, K_Builder, MA_Builder >::FockBuilderImpl ( factory_type & factory )

inline

◆ ~FockBuilderImpl()

template<typename Tile , typename Policy , typename J_Builder = DirectFockBuilder<Tile, Policy>, typename K_Builder = DirectFockBuilder<Tile, Policy>, typename MA_Builder = ::mpqc::pbc::ma::MA_CFFLatticeSum< pbc::gaussian::AOFactory<Tile, Policy>>>

mpqc::lcao::pbc::FockBuilderImpl< Tile, Policy, J_Builder, K_Builder, MA_Builder >::~FockBuilderImpl ( )

inline

Member Function Documentation

◆ coulomb_builder()

template<typename Tile , typename Policy , typename J_Builder = DirectFockBuilder<Tile, Policy>, typename K_Builder = DirectFockBuilder<Tile, Policy>, typename MA_Builder = ::mpqc::pbc::ma::MA_CFFLatticeSum< pbc::gaussian::AOFactory<Tile, Policy>>>

const J_Builder* mpqc::lcao::pbc::FockBuilderImpl< Tile, Policy, J_Builder, K_Builder, MA_Builder >::coulomb_builder ( ) const

inline

◆ exchange_builder()

template<typename Tile , typename Policy , typename J_Builder = DirectFockBuilder<Tile, Policy>, typename K_Builder = DirectFockBuilder<Tile, Policy>, typename MA_Builder = ::mpqc::pbc::ma::MA_CFFLatticeSum< pbc::gaussian::AOFactory<Tile, Policy>>>

const K_Builder* mpqc::lcao::pbc::FockBuilderImpl< Tile, Policy, J_Builder, K_Builder, MA_Builder >::exchange_builder ( ) const

inline

◆ fock_lattice_range()

template<typename Tile , typename Policy , typename J_Builder = DirectFockBuilder<Tile, Policy>, typename K_Builder = DirectFockBuilder<Tile, Policy>, typename MA_Builder = ::mpqc::pbc::ma::MA_CFFLatticeSum< pbc::gaussian::AOFactory<Tile, Policy>>>

Vector3i mpqc::lcao::pbc::FockBuilderImpl< Tile, Policy, J_Builder, K_Builder, MA_Builder >::fock_lattice_range ( ) const

inlineoverridevirtual

This returns the lattice range of Fock representation F(μ_0, ν_R)

Returns: a vector of number of unit cells included in each positive direction

Implements mpqc::lcao::pbc::FockBuilder< Tile, Policy >.

◆ multipole_builder()

template<typename Tile , typename Policy , typename J_Builder = DirectFockBuilder<Tile, Policy>, typename K_Builder = DirectFockBuilder<Tile, Policy>, typename MA_Builder = ::mpqc::pbc::ma::MA_CFFLatticeSum< pbc::gaussian::AOFactory<Tile, Policy>>>

const MA_Builder* mpqc::lcao::pbc::FockBuilderImpl< Tile, Policy, J_Builder, K_Builder, MA_Builder >::multipole_builder ( ) const

inline

◆ operator()()

template<typename Tile , typename Policy , typename J_Builder = DirectFockBuilder<Tile, Policy>, typename K_Builder = DirectFockBuilder<Tile, Policy>, typename MA_Builder = ::mpqc::pbc::ma::MA_CFFLatticeSum< pbc::gaussian::AOFactory<Tile, Policy>>>

result_type mpqc::lcao::pbc::FockBuilderImpl< Tile, Policy, J_Builder, K_Builder, MA_Builder >::operator()	(	array_type const &	D,
		double	target_precision,
		bool	is_density_diagonal
	)

inlineoverridevirtual

This computes the 2-e part of the closed-shell Fock matrix in periodic HF.

Parameters

D	the (1-particle) density matrix D(μ_0, ν_Rd); this should be single-occupancy, i.e. integrate to half the number of electrons
target_precision	the (absolute) target precision of the Fock matrix; this precision is not in general guaranteed, but the actual precision of the Fock matrix is usually proportional to this value.
is_density_diagonal	true if D only has a D(μ_0, ν_0) block

Returns: Fock matrix + an optional energy correction

Implements mpqc::lcao::pbc::FockBuilder< Tile, Policy >.

◆ register_fock()

template<typename Tile , typename Policy , typename J_Builder = DirectFockBuilder<Tile, Policy>, typename K_Builder = DirectFockBuilder<Tile, Policy>, typename MA_Builder = ::mpqc::pbc::ma::MA_CFFLatticeSum< pbc::gaussian::AOFactory<Tile, Policy>>>

void mpqc::lcao::pbc::FockBuilderImpl< Tile, Policy, J_Builder, K_Builder, MA_Builder >::register_fock	(	const array_type &	fock,
		FormulaRegistry< array_type > &	registry
	)		const

inlineoverridevirtual

Implements mpqc::lcao::pbc::FockBuilder< Tile, Policy >.

Member Data Documentation

◆ have_ma

template<typename Tile , typename Policy , typename J_Builder = DirectFockBuilder<Tile, Policy>, typename K_Builder = DirectFockBuilder<Tile, Policy>, typename MA_Builder = ::mpqc::pbc::ma::MA_CFFLatticeSum< pbc::gaussian::AOFactory<Tile, Policy>>>

constexpr const bool mpqc::lcao::pbc::FockBuilderImpl< Tile, Policy, J_Builder, K_Builder, MA_Builder >::have_ma = !std::is_same_v<MA_Builder, void>

staticconstexpr

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

mpqc/chemistry/qc/lcao/scf/pbc/fock_builder.h

Search Results

Documentation

Public Types

Public Member Functions

Static Public Attributes

Member Typedef Documentation

◆ array_type

◆ factory_type

◆ result_type

Constructor & Destructor Documentation

◆ FockBuilderImpl()

◆ ~FockBuilderImpl()

Member Function Documentation

◆ coulomb_builder()

◆ exchange_builder()

◆ fock_lattice_range()

◆ multipole_builder()

◆ operator()()

◆ register_fock()

Member Data Documentation

◆ have_ma