mpqc::lcao::CadfFockBuilder< Tile, Policy, DirectArray > Class Template Reference

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

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

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

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