Collaboration diagram for mpqc::lcao::DFJ4cKBuilder< Tile, Policy >:

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Public Types
using base_type = JKFockBuilder< 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

using Basis = ::mpqc::lcao::gaussian::Basis

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

using arrayvec_type = TA::DistArrayVector< Tile, Policy >

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

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

using arrayvec_type = TA::DistArrayVector< Tile, Policy >

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

Public Types inherited from mpqc::DescribedClass
typedef std::shared_ptr< DescribedClass >(* keyval_ctor_wrapper_type) (const KeyVal &)

Public Member Functions
DFJ4cKBuilder (DFJEngine< Tile, Policy > &&j_engine, array_type const &M, std::shared_ptr< const Basis > bra_basis, std::shared_ptr< const Basis > ket_basis, std::shared_ptr< const Basis > density_basis)

result_type compute (arrayvec_type const &D, arrayvec_type const &C, double scale_J_by=1.0, double scale_K_by=1.0, double target_precision=std::numeric_limits< double >::epsilon()) override

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

void log_iter (std::ostream &os=ExEnv::out0()) const override

Public Member Functions inherited from mpqc::lcao::JKFockBuilder< Tile, Policy >
virtual ~JKFockBuilder ()=default

result_type operator() (arrayvec_type const &D, arrayvec_type const &C, double target_precision=std::numeric_limits< double >::epsilon()) override final
computes the J+K contribution of the Fock matrix More...

virtual result_type compute (arrayvec_type const &D, arrayvec_type const &C, double scale_J_by=1.0, double scale_K_by=1.0, double target_precision=std::numeric_limits< double >::epsilon())=0
computes the J+K part of the Fock matrix with variable fraction of J and K More...

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

virtual void register_fock (const arrayvec_type &, FormulaRegistry< array_type > &) const =0

Public Member Functions inherited from mpqc::DescribedClass
DescribedClass ()=default

virtual ~DescribedClass ()

std::string class_key () const

Public Member Functions inherited from mpqc::enable_shared_from_this< DescribedClass >
virtual ~enable_shared_from_this ()=default

std::shared_ptr< DescribedClass > shared_from_this ()
returns the pointer to this object More...

std::shared_ptr< std::add_const_t< DescribedClass > > shared_from_this () const
returns the pointer to this object More...

Public Member Functions inherited from mpqc::detail::virt_base_of_enable_shared_from_this
virtual ~virt_base_of_enable_shared_from_this ()=default

bool shared_from_this_possible () const

template<typename Target , typename = std::enable_if_t<!std::is_const_v<Target>>>
std::shared_ptr< Target > cast_shared_from_this_to ()
returns the pointer to this cast to a particular type More...

template<typename Target >
std::shared_ptr< std::add_const_t< Target > > cast_shared_from_this_to () const
returns the pointer to this cast to a particular type More...

Additional Inherited Members
Static Public Member Functions inherited from mpqc::DescribedClass
static keyval_ctor_wrapper_type type_to_keyval_ctor (const std::string &type_name)

template<typename T >
static void register_keyval_ctor ()

template<typename T >
static bool is_registered ()

template<typename T >
static std::string class_key ()

static const keyval_ctor_registry_type & keyval_ctor_registry ()
returns const ref to the keyval ctor registry More...

Member Typedef Documentation

◆ array_type

template<typename Tile , typename Policy >

using mpqc::lcao::DFJ4cKBuilder< Tile, Policy >::array_type = typename base_type::array_type

◆ arrayvec_type

template<typename Tile , typename Policy >

using mpqc::lcao::DFJ4cKBuilder< Tile, Policy >::arrayvec_type = typename base_type::arrayvec_type

◆ base_type

template<typename Tile , typename Policy >

using mpqc::lcao::DFJ4cKBuilder< Tile, Policy >::base_type = JKFockBuilder<Tile, Policy>

◆ Basis

template<typename Tile , typename Policy >

using mpqc::lcao::DFJ4cKBuilder< Tile, Policy >::Basis = ::mpqc::lcao::gaussian::Basis

◆ result_type

template<typename Tile , typename Policy >

using mpqc::lcao::DFJ4cKBuilder< Tile, Policy >::result_type = typename base_type::result_type

Constructor & Destructor Documentation

◆ DFJ4cKBuilder()

template<typename Tile , typename Policy >

mpqc::lcao::DFJ4cKBuilder< Tile, Policy >::DFJ4cKBuilder	(	DFJEngine< Tile, Policy > &&	j_engine,
		array_type const &	M,
		std::shared_ptr< const Basis >	bra_basis,
		std::shared_ptr< const Basis >	ket_basis,
		std::shared_ptr< const Basis >	density_basis
	)

inline

Member Function Documentation

◆ compute()

template<typename Tile , typename Policy >

result_type mpqc::lcao::DFJ4cKBuilder< Tile, Policy >::compute	(	arrayvec_type const &	D,
		arrayvec_type const &	C,
		double	scale_J_by = `1.0`,
		double	scale_K_by = `1.0`,
		double	target_precision = `std::numeric_limits<double>::epsilon()`
	)

inlineoverride

◆ log_iter()

template<typename Tile , typename Policy >

void mpqc::lcao::DFJ4cKBuilder< Tile, Policy >::log_iter ( std::ostream & os = ExEnv::out0() ) const

inlineoverridevirtual

Logs the iteration info (timings, etc.)

Parameters

os	the ostream for writing the iteration log

Reimplemented from mpqc::lcao::FockBuilder< Tile, Policy >.

◆ register_fock()

template<typename Tile , typename Policy >

void mpqc::lcao::DFJ4cKBuilder< Tile, Policy >::register_fock	(	const arrayvec_type &	fock,
		FormulaRegistry< array_type > &	registry
	)		const

inlineoverride

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

mpqc/chemistry/qc/lcao/scf/dfj_exact_k_fock_builder.h

Search Results

Public Types

Public Member Functions

Additional Inherited Members

Member Typedef Documentation

◆ array_type

◆ arrayvec_type

◆ base_type

◆ Basis

◆ result_type

Constructor & Destructor Documentation

◆ DFJ4cKBuilder()

Member Function Documentation

◆ compute()

◆ log_iter()

◆ register_fock()