Computes matrix representation of the Fock operator. More...

#include <SCFOperators.h>

Inheritance diagram for madness::Fock< T, NDIM >:

Collaboration diagram for madness::Fock< T, NDIM >:

[legend]

Public Member Functions
	Fock (World &world)

	Fock (World &world, const Nemo *nemo)

	Fock (World &world, const Nemo *nemo)

	Fock (World &world, const NemoBase *nemo)

	Fock (World &world, const NemoBase *nemobase)

	Fock (World &world, const OEP *nemo)

	Fock (World &world, const OEP *oep)

void	add_operator (std::string name, std::shared_ptr< SCFOperatorBase< T, NDIM > > new_op)
	add an operator with default prefactor 1.0

void	add_operator (std::string name, std::tuple< double, std::shared_ptr< SCFOperatorBase< T, NDIM > > > new_op)
	add an operator with custom prefactor (e.g. -1.0 for the exchange, supposedly)

std::string	info () const
	pretty print what this is actually computing

T	operator() (const Function< T, NDIM > &bra, const Function< T, NDIM > &ket) const
	compute the matrix element <bra \| op \| ket>

Function< T, NDIM >	operator() (const Function< T, NDIM > &ket) const

Tensor< T >	operator() (const std::vector< Function< T, NDIM > > &vbra, const std::vector< Function< T, NDIM > > &vket) const
	compute the Fock matrix by summing up all contributions

Tensor< T >	operator() (const std::vector< Function< T, NDIM > > &vbra, const std::vector< Function< T, NDIM > > &vket, const bool symmetric) const
	compute the Fock matrix by summing up all contributions

std::vector< Function< T, NDIM > >	operator() (const std::vector< Function< T, NDIM > > &vket) const

int	remove_operator (std::string name)
	remove operator, returns 0 if no operator was found

Public Member Functions inherited from madness::SCFOperatorBase< T, NDIM >
	SCFOperatorBase ()=default

	SCFOperatorBase (std::shared_ptr< MacroTaskQ > taskq)

virtual	~SCFOperatorBase ()

virtual tensorT	operator() (const vecfuncT &vbra, const vecfuncT &vket) const =0
	compute the matrix <vbra \| op \| vket>

virtual vecfuncT	operator() (const vecfuncT &vket) const =0
	apply this operator on the argument vector of functions

Private Types
typedef std::tuple< double, std::shared_ptr< SCFOperatorBase< T, NDIM > > >	valueT
	type defining Fock operator contribution including prefactor

Private Attributes
std::map< std::string, valueT >	operators
	all the Fock operator contribution

World &	world
	the world

Additional Inherited Members
Public Types inherited from madness::SCFOperatorBase< T, NDIM >
typedef Function< T, NDIM >	functionT

typedef Tensor< T >	tensorT

typedef std::vector< functionT >	vecfuncT

Public Attributes inherited from madness::SCFOperatorBase< T, NDIM >
nlohmann::json	statistics

std::shared_ptr< MacroTaskQ >	taskq =0

Detailed Description

template<typename T, std::size_t NDIM>
class madness::Fock< T, NDIM >

Computes matrix representation of the Fock operator.

Member Typedef Documentation

◆ valueT

template<typename T , std::size_t NDIM>

typedef std::tuple<double,std::shared_ptr<SCFOperatorBase<T,NDIM> > > madness::Fock< T, NDIM >::valueT

private

type defining Fock operator contribution including prefactor

Constructor & Destructor Documentation

◆ Fock() [1/7]

template<typename T , std::size_t NDIM>

madness::Fock< T, NDIM >::Fock ( World & world )

inline

◆ Fock() [2/7]

template<typename T , std::size_t NDIM>

madness::Fock< T, NDIM >::Fock	(	World &	world,
		const Nemo *	nemo
	)

◆ Fock() [3/7]

template<typename T , std::size_t NDIM>

madness::Fock< T, NDIM >::Fock	(	World &	world,
		const OEP *	nemo
	)

◆ Fock() [4/7]

template<typename T , std::size_t NDIM>

madness::Fock< T, NDIM >::Fock	(	World &	world,
		const NemoBase *	nemo
	)

◆ Fock() [5/7]

madness::Fock< double, 3 >::Fock	(	World &	world,
		const Nemo *	nemo
	)

References MADNESS_EXCEPTION, madness::Nemo::make_fock_operator(), madness::nonlinear_vector_solver(), and madness::Fock< T, NDIM >::operators.

◆ Fock() [6/7]

madness::Fock< double, 3 >::Fock	(	World &	world,
		const OEP *	oep
	)

References MADNESS_EXCEPTION, madness::nonlinear_vector_solver(), and madness::Fock< T, NDIM >::operators.

◆ Fock() [7/7]

madness::Fock< double, 3 >::Fock	(	World &	world,
		const NemoBase *	nemobase
	)

References MADNESS_EXCEPTION, madness::nonlinear_vector_solver(), and madness::Fock< T, NDIM >::operators.

Member Function Documentation

◆ add_operator() [1/2]

template<typename T , std::size_t NDIM>

void madness::Fock< T, NDIM >::add_operator	(	std::string	name,
		std::shared_ptr< SCFOperatorBase< T, NDIM > >	new_op
	)

inline

add an operator with default prefactor 1.0

References madness::name(), madness::nonlinear_vector_solver(), and madness::Fock< T, NDIM >::operators.

Referenced by madness::OEP::make_fock_operator().

◆ add_operator() [2/2]

template<typename T , std::size_t NDIM>

void madness::Fock< T, NDIM >::add_operator	(	std::string	name,
		std::tuple< double, std::shared_ptr< SCFOperatorBase< T, NDIM > > >	new_op
	)

inline

add an operator with custom prefactor (e.g. -1.0 for the exchange, supposedly)

References madness::name(), madness::nonlinear_vector_solver(), and madness::Fock< T, NDIM >::operators.

◆ info()

template<typename T , std::size_t NDIM>

std::string madness::Fock< T, NDIM >::info ( ) const

inlinevirtual

pretty print what this is actually computing

Implements madness::SCFOperatorBase< T, NDIM >.

References MADNESS_CHECK, madness::nonlinear_vector_solver(), op(), and madness::Fock< T, NDIM >::operators.

◆ operator()() [1/5]

template<typename T , std::size_t NDIM>

T madness::Fock< T, NDIM >::operator()	(	const Function< T, NDIM > &	bra,
		const Function< T, NDIM > &	ket
	)		const

inlinevirtual

compute the matrix element <bra | op | ket>

Parameters

bra	bra state
ket	ket state

Returns: the matrix element <bra | op | ket>

Implements madness::SCFOperatorBase< T, NDIM >.

References madness::nonlinear_vector_solver().

◆ operator()() [2/5]

template<typename T , std::size_t NDIM>

Function< T, NDIM > madness::Fock< T, NDIM >::operator() ( const Function< T, NDIM > & ket ) const

inlinevirtual

apply this operator on the argument function

Parameters

ket	the argument function

Returns: op(ket)

Implements madness::SCFOperatorBase< T, NDIM >.

References MADNESS_EXCEPTION.

Referenced by madness::Fock< T, NDIM >::operator()().

◆ operator()() [3/5]

template<typename T , std::size_t NDIM>

Tensor< T > madness::Fock< T, NDIM >::operator()	(	const std::vector< Function< T, NDIM > > &	vbra,
		const std::vector< Function< T, NDIM > > &	vket
	)		const

inline

compute the Fock matrix by summing up all contributions

References madness::nonlinear_vector_solver(), and madness::Fock< T, NDIM >::operator()().

◆ operator()() [4/5]

template<typename T , std::size_t NDIM>

Tensor< T > madness::Fock< T, NDIM >::operator()	(	const std::vector< Function< T, NDIM > > &	vbra,
		const std::vector< Function< T, NDIM > > &	vket,
		const bool	symmetric
	)		const

inline

compute the Fock matrix by summing up all contributions

References madness::nonlinear_vector_solver(), op(), and madness::Fock< T, NDIM >::operators.

◆ operator()() [5/5]

template<typename T , std::size_t NDIM>

std::vector< Function< T, NDIM > > madness::Fock< T, NDIM >::operator() ( const std::vector< Function< T, NDIM > > & vket ) const

inline

References MADNESS_CHECK, madness::nonlinear_vector_solver(), op(), madness::Fock< T, NDIM >::operators, madness::World::size(), and madness::Fock< T, NDIM >::world.

◆ remove_operator()

template<typename T , std::size_t NDIM>

int madness::Fock< T, NDIM >::remove_operator ( std::string name )

inline

remove operator, returns 0 if no operator was found

References madness::name(), and madness::Fock< T, NDIM >::operators.

Referenced by madness::TDHF::get_tda_potential(), and madness::OEP::make_fock_operator().

Member Data Documentation

◆ operators

template<typename T , std::size_t NDIM>

std::map<std::string,valueT> madness::Fock< T, NDIM >::operators

private

all the Fock operator contribution

Referenced by madness::Fock< T, NDIM >::Fock(), madness::Fock< T, NDIM >::Fock(), madness::Fock< T, NDIM >::Fock(), madness::Fock< T, NDIM >::add_operator(), madness::Fock< T, NDIM >::add_operator(), madness::Fock< T, NDIM >::info(), madness::Fock< T, NDIM >::operator()(), madness::Fock< T, NDIM >::operator()(), and madness::Fock< T, NDIM >::remove_operator().

◆ world

template<typename T , std::size_t NDIM>

World& madness::Fock< T, NDIM >::world

private

the world

Referenced by madness::Fock< T, NDIM >::operator()().

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

SCFOperators.h

Public Member Functions

Private Types

Private Attributes

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ valueT

Constructor & Destructor Documentation

◆ Fock() [1/7]

◆ Fock() [2/7]

◆ Fock() [3/7]

◆ Fock() [4/7]

◆ Fock() [5/7]

◆ Fock() [6/7]

◆ Fock() [7/7]

Member Function Documentation

◆ add_operator() [1/2]

◆ add_operator() [2/2]

◆ info()

◆ operator()() [1/5]

◆ operator()() [2/5]

◆ operator()() [3/5]

◆ operator()() [4/5]

◆ operator()() [5/5]

◆ remove_operator()

Member Data Documentation

◆ operators

◆ world