mpqc::lcao::FockBuilder< Tile, Policy > Class Template Reference

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

Documentation

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

FockBuilder computes the (2-e part) of the Fock matrix using either the (1-particle) density matrix or the occupied orbital AO coefficients.

Public Types
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
virtual	~FockBuilder ()
virtual result_type	operator() (arrayvec_type const &D, arrayvec_type const &C, double target_precision=std::numeric_limits< double >::epsilon())=0
	computes the 2-e part of the Fock matrix More...
virtual void	log_iter (std::ostream &os=ExEnv::out0()) const
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::FockBuilder< Tile, Policy >::array_type = TA::DistArray<Tile, Policy>

arrayvec_type

template<typename Tile , typename Policy >

using mpqc::lcao::FockBuilder< Tile, Policy >::arrayvec_type = TA::DistArrayVector<Tile, Policy>

result_type

template<typename Tile , typename Policy >

using mpqc::lcao::FockBuilder< Tile, Policy >::result_type = std::tuple<arrayvec_type, std::optional<double> >

Constructor & Destructor Documentation

~FockBuilder()

template<typename Tile , typename Policy >

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

inlinevirtual

Member Function Documentation

log_iter()

template<typename Tile , typename Policy >

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

inlinevirtual

Logs the iteration info (timings, etc.)

Parameters

os	the ostream for writing the iteration log

Reimplemented in mpqc::lcao::DFJ4cKBuilder< Tile, Policy >, mpqc::lcao::ClrDfJCadfKFockBuilder< Tile, Policy, DirectArray >, and mpqc::lcao::CadfFockBuilder< Tile, Policy, DirectArray >.

operator()()

template<typename Tile , typename Policy >

virtual result_type mpqc::lcao::FockBuilder< Tile, Policy >::operator() ( arrayvec_type const &  D, arrayvec_type const &  C, double  target_precision = std::numeric_limits< double >::epsilon()  )

pure virtual

computes the 2-e part of the Fock matrix

Parameters

D	the (1-particle) density matrix
C	the occupied orbital AO coefficient matrix
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 2-electron contribution to the Fock matrix and optional correction to the energy, e.g. due to nonlinear dependence of (components) of the Fock matrix on the density (for example, the exchange-correlation contribution)

Note

the energy correction for Fock matrix F when added to F.D should produce the correct energy

Implemented in mpqc::lcao::JKFockBuilder< Tile, Policy >.

register_fock()

template<typename Tile , typename Policy >

virtual void mpqc::lcao::FockBuilder< Tile, Policy >::register_fock ( const arrayvec_type &  , FormulaRegistry< array_type > &    ) const

pure virtual

Implemented in mpqc::lcao::DirectFockBuilder< Tile, Policy >, mpqc::lcao::ReferenceFockBuilder< Tile, Policy, Integral >, and mpqc::lcao::ExactKDiagonalBuilder< Tile, Policy >.

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

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