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

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Documentation

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

ExactKDiagonalBuilder is an integral-direct implementation of FockBuilder in a Gaussian AO basis that uses 4-center integrals to compute the exact K diagonal and optimally takes / advantage of the permutational symmetry and shell-level screening.

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	const_data_ptr = typename Tile::const_pointer

using	WorldObject_ = madness::WorldObject< ExactKDiagonalBuilder< Tile, Policy > >

using	ExactKDiagonalBuilder_ = ExactKDiagonalBuilder< Tile, Policy >

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

using	Shell = ::mpqc::lcao::gaussian::Shell

using	ShellVec = ::mpqc::lcao::gaussian::ShellVec

using	shellpair_list_t = std::unordered_map< size_t, std::vector< size_t > >

using	func_offset_list = std::unordered_map< size_t, std::tuple< size_t, size_t > >

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
	ExactKDiagonalBuilder (madness::World &world, std::shared_ptr< const Basis > bra_basis, std::shared_ptr< const Basis > ket_basis, std::shared_ptr< const Basis > density_basis, std::string screen="dist", double screen_threshold=1.0e-12)

virtual	~ExactKDiagonalBuilder ()

result_type	compute (arrayvec_type const &D, arrayvec_type const &LMO, double scale_J_by=1, double scale_K_by=1, double target_precision=std::numeric_limits< double >::epsilon()) override
	computes the J+K part of the Fock matrix with variable fraction of J and K More...

array_type	compute_K_aaaa (array_type const &D, double target_precision)

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

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

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

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::ExactKDiagonalBuilder< Tile, Policy >::array_type = typename base_type::array_type

◆ arrayvec_type

template<typename Tile , typename Policy >

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

◆ base_type

template<typename Tile , typename Policy >

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

◆ Basis

template<typename Tile , typename Policy >

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

◆ const_data_ptr

template<typename Tile , typename Policy >

using mpqc::lcao::ExactKDiagonalBuilder< Tile, Policy >::const_data_ptr = typename Tile::const_pointer

◆ ExactKDiagonalBuilder_

template<typename Tile , typename Policy >

using mpqc::lcao::ExactKDiagonalBuilder< Tile, Policy >::ExactKDiagonalBuilder_ = ExactKDiagonalBuilder<Tile, Policy>

◆ func_offset_list

template<typename Tile , typename Policy >

using mpqc::lcao::ExactKDiagonalBuilder< Tile, Policy >::func_offset_list = std::unordered_map<size_t, std::tuple<size_t, size_t> >

◆ result_type

template<typename Tile , typename Policy >

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

◆ Shell

template<typename Tile , typename Policy >

using mpqc::lcao::ExactKDiagonalBuilder< Tile, Policy >::Shell = ::mpqc::lcao::gaussian::Shell

◆ shellpair_list_t

template<typename Tile , typename Policy >

using mpqc::lcao::ExactKDiagonalBuilder< Tile, Policy >::shellpair_list_t = std::unordered_map<size_t, std::vector<size_t> >

◆ ShellVec

template<typename Tile , typename Policy >

using mpqc::lcao::ExactKDiagonalBuilder< Tile, Policy >::ShellVec = ::mpqc::lcao::gaussian::ShellVec

◆ WorldObject_

template<typename Tile , typename Policy >

using mpqc::lcao::ExactKDiagonalBuilder< Tile, Policy >::WorldObject_ = madness::WorldObject<ExactKDiagonalBuilder<Tile, Policy> >

Constructor & Destructor Documentation

◆ ExactKDiagonalBuilder()

template<typename Tile , typename Policy >

mpqc::lcao::ExactKDiagonalBuilder< Tile, Policy >::ExactKDiagonalBuilder	(	madness::World &	world,
		std::shared_ptr< const Basis >	bra_basis,
		std::shared_ptr< const Basis >	ket_basis,
		std::shared_ptr< const Basis >	density_basis,
		std::string	screen = `"dist"`,
		double	screen_threshold = `1.0e-12`
	)

inline

◆ ~ExactKDiagonalBuilder()

template<typename Tile , typename Policy >

virtual mpqc::lcao::ExactKDiagonalBuilder< Tile, Policy >::~ExactKDiagonalBuilder ( )

inlinevirtual

Member Function Documentation

◆ compute()

template<typename Tile , typename Policy >

result_type mpqc::lcao::ExactKDiagonalBuilder< Tile, Policy >::compute	(	arrayvec_type const &	D,
		arrayvec_type const &	C,
		double	scale_J_by = `1`,
		double	scale_K_by = `1`,
		double	target_precision = `std::numeric_limits< double >::epsilon()`
	)

inlineoverridevirtual

computes the J+K part of the Fock matrix with variable fraction of J and K

Parameters

D	the (1-particle) density matrix
C	the occupied orbital AO coefficient matrix
scale_J_by	the coefficient of J in the result
scale_K_by	the coefficient of K in the result
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.

Returns: the J+K contribution to the Fock matrix an optional energy correction

Implements mpqc::lcao::JKFockBuilder< Tile, Policy >.

◆ compute_K_aaaa()

template<typename Tile , typename Policy >

array_type mpqc::lcao::ExactKDiagonalBuilder< Tile, Policy >::compute_K_aaaa	(	array_type const &	D,
		double	target_precision
	)

inline

◆ register_fock()

template<typename Tile , typename Policy >

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

inlineoverridevirtual

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

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

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

Documentation

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

Public Types

Public Member Functions

Additional Inherited Members

Member Typedef Documentation

◆ array_type

◆ arrayvec_type

◆ base_type

◆ Basis

◆ const_data_ptr

◆ ExactKDiagonalBuilder_

◆ func_offset_list

◆ result_type

◆ Shell

◆ shellpair_list_t

◆ ShellVec

◆ WorldObject_

Constructor & Destructor Documentation

◆ ExactKDiagonalBuilder()

◆ ~ExactKDiagonalBuilder()

Member Function Documentation

◆ compute()

◆ compute_K_aaaa()

◆ register_fock()

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