Collaboration diagram for mpqc::lcao::CadfFockBuilder< Tile, Policy, DirectArray >:

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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 ArrayType = TA::DistArray< Tile, Policy >

using BasisFactory = lcao::gaussian::Basis::Factory

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
template<typename Factory >
CadfFockBuilder (Factory &ao_factory, double force_threshold, double lmo_chop_threshold, bool do_secadf)

~CadfFockBuilder ()

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

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

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 , typename DirectArray >

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

◆ ArrayType

template<typename Tile , typename Policy , typename DirectArray >

using mpqc::lcao::CadfFockBuilder< Tile, Policy, DirectArray >::ArrayType = TA::DistArray<Tile, Policy>

◆ arrayvec_type

template<typename Tile , typename Policy , typename DirectArray >

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

◆ base_type

template<typename Tile , typename Policy , typename DirectArray >

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

◆ BasisFactory

template<typename Tile , typename Policy , typename DirectArray >

using mpqc::lcao::CadfFockBuilder< Tile, Policy, DirectArray >::BasisFactory = lcao::gaussian::Basis::Factory

◆ result_type

template<typename Tile , typename Policy , typename DirectArray >

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

Constructor & Destructor Documentation

◆ CadfFockBuilder()

template<typename Tile , typename Policy , typename DirectArray >

template<typename Factory >

mpqc::lcao::CadfFockBuilder< Tile, Policy, DirectArray >::CadfFockBuilder	(	Factory &	ao_factory,
		double	force_threshold,
		double	lmo_chop_threshold,
		bool	do_secadf
	)

inline

◆ ~CadfFockBuilder()

template<typename Tile , typename Policy , typename DirectArray >

mpqc::lcao::CadfFockBuilder< Tile, Policy, DirectArray >::~CadfFockBuilder ( )

inline

Member Function Documentation

◆ compute()

template<typename Tile , typename Policy , typename DirectArray >

result_type mpqc::lcao::CadfFockBuilder< Tile, Policy, DirectArray >::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()`
	)

inlineoverride

◆ log_iter()

template<typename Tile , typename Policy , typename DirectArray >

void mpqc::lcao::CadfFockBuilder< Tile, Policy, DirectArray >::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 , typename DirectArray >

void mpqc::lcao::CadfFockBuilder< Tile, Policy, DirectArray >::register_fock	(	const arrayvec_type &	fock,
		FormulaRegistry< ArrayType > &	registry
	)		const

inlineoverride

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

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

Search Results

Public Types

Public Member Functions

Additional Inherited Members

Member Typedef Documentation

◆ array_type

◆ ArrayType

◆ arrayvec_type

◆ base_type

◆ BasisFactory

◆ result_type

Constructor & Destructor Documentation

◆ CadfFockBuilder()

◆ ~CadfFockBuilder()

Member Function Documentation

◆ compute()

◆ log_iter()

◆ register_fock()