mpqc::lcao::pbc::FockBuilderImpl< Tile, Policy, J_Builder, K_Builder, MA_Builder > Class Template Reference

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.

Template Parameters

Tile
Policy
J_Builder	the builder for near-field Coulomb; the default is pbc::DirectFockBuilder<Tile, Policy> which is a conventional (4-center-integral based) builder.
K_Builder	the builder for the exchange; the default is pbc::DirectFockBuilder<Tile, Policy> which is a conventional (4-center-integral based) builder.

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

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

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