madness::SCFOperatorBase< T, NDIM > Class Template Reference

#include <SCFOperators.h>

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

Public Types
typedef Function< T, NDIM >	functionT
typedef Tensor< T >	tensorT
typedef std::vector< functionT >	vecfuncT

Public Member Functions
	SCFOperatorBase ()=default
	SCFOperatorBase (std::shared_ptr< MacroTaskQ > taskq)
virtual	~SCFOperatorBase ()
virtual std::string	info () const =0
	print some information about this operator More...
virtual T	operator() (const functionT &bra, const functionT &ket) const =0
	compute the matrix element <bra | op | ket> More...
virtual functionT	operator() (const functionT &ket) const =0
virtual tensorT	operator() (const vecfuncT &vbra, const vecfuncT &vket) const =0
	compute the matrix <vbra | op | vket> More...
virtual vecfuncT	operator() (const vecfuncT &vket) const =0
	apply this operator on the argument vector of functions More...

Public Attributes
std::shared_ptr< MacroTaskQ >	taskq =0

Member Typedef Documentation

functionT

template<typename T , std::size_t NDIM>

typedef Function<T,NDIM> madness::SCFOperatorBase< T, NDIM >::functionT

tensorT

template<typename T , std::size_t NDIM>

typedef Tensor<T> madness::SCFOperatorBase< T, NDIM >::tensorT

vecfuncT

template<typename T , std::size_t NDIM>

typedef std::vector<functionT> madness::SCFOperatorBase< T, NDIM >::vecfuncT

Constructor & Destructor Documentation

SCFOperatorBase() [1/2]

template<typename T , std::size_t NDIM>

madness::SCFOperatorBase< T, NDIM >::SCFOperatorBase ( )

default

SCFOperatorBase() [2/2]

template<typename T , std::size_t NDIM>

madness::SCFOperatorBase< T, NDIM >::SCFOperatorBase ( std::shared_ptr< MacroTaskQ >  taskq )

inline

~SCFOperatorBase()

template<typename T , std::size_t NDIM>

virtual madness::SCFOperatorBase< T, NDIM >::~SCFOperatorBase ( )

inlinevirtual

Member Function Documentation

info()

template<typename T , std::size_t NDIM>

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

pure virtual

print some information about this operator

Implemented in madness::Fock< T, NDIM >, madness::Fock< double, 3 >, madness::XCOperator< T, NDIM >, madness::LocalPotentialOperator< T, NDIM >, madness::DNuclear< T, NDIM >, madness::Lz< T, NDIM >, madness::Nuclear< T, NDIM >, madness::Nuclear< double, 3 >, madness::Coulomb< T, NDIM >, madness::Coulomb< double, 3 >, madness::Laplacian< T, NDIM >, madness::DerivativeOperator< T, NDIM >, madness::Kinetic< T, NDIM >, madness::Kinetic< double, 3 >, madness::Exchange< T, NDIM >, madness::Exchange< double, 3 >, and MyDerivativeOperator< T, NDIM >.

operator()() [1/4]

template<typename T , std::size_t NDIM>

virtual T madness::SCFOperatorBase< T, NDIM >::operator() ( const functionT &  bra, const functionT &  ket  ) const

pure virtual

compute the matrix element <bra | op | ket>

Parameters

bra	bra state
ket	ket state

Returns

the matrix element <bra | op | ket>

Implemented in madness::Laplacian< T, NDIM >, madness::DerivativeOperator< T, NDIM >, madness::Kinetic< T, NDIM >, madness::Kinetic< double, 3 >, MyDerivativeOperator< T, NDIM >, madness::Fock< T, NDIM >, madness::XCOperator< T, NDIM >, madness::LocalPotentialOperator< T, NDIM >, madness::DNuclear< T, NDIM >, madness::Lz< T, NDIM >, madness::Nuclear< T, NDIM >, madness::Coulomb< T, NDIM >, madness::Exchange< T, NDIM >, madness::Fock< double, 3 >, madness::Nuclear< double, 3 >, madness::Coulomb< double, 3 >, and madness::Exchange< double, 3 >.

operator()() [2/4]

template<typename T , std::size_t NDIM>

virtual functionT madness::SCFOperatorBase< T, NDIM >::operator() ( const functionT &  ket ) const

pure virtual

apply this operator on the argument function

Parameters

ket	the argument function

Returns

op(ket)

Implemented in madness::Laplacian< T, NDIM >, madness::DerivativeOperator< T, NDIM >, madness::Kinetic< T, NDIM >, madness::Kinetic< double, 3 >, MyDerivativeOperator< T, NDIM >, madness::Fock< T, NDIM >, madness::XCOperator< T, NDIM >, madness::LocalPotentialOperator< T, NDIM >, madness::DNuclear< T, NDIM >, madness::Lz< T, NDIM >, madness::Nuclear< T, NDIM >, madness::Coulomb< T, NDIM >, madness::Exchange< T, NDIM >, madness::Fock< double, 3 >, madness::Nuclear< double, 3 >, madness::Coulomb< double, 3 >, and madness::Exchange< double, 3 >.

operator()() [3/4]

template<typename T , std::size_t NDIM>

virtual tensorT madness::SCFOperatorBase< T, NDIM >::operator() ( const vecfuncT &  vbra, const vecfuncT &  vket  ) const

pure virtual

compute the matrix <vbra | op | vket>

Parameters

vbra	vector of bra states
vket	vector of ket states

Returns

the matrix <vbra | op | vket>

Implemented in madness::Laplacian< T, NDIM >, madness::DerivativeOperator< T, NDIM >, madness::Kinetic< T, NDIM >, madness::Kinetic< double, 3 >, madness::Exchange< T, NDIM >, madness::Exchange< double, 3 >, and MyDerivativeOperator< T, NDIM >.

operator()() [4/4]

template<typename T , std::size_t NDIM>

virtual vecfuncT madness::SCFOperatorBase< T, NDIM >::operator() ( const vecfuncT &  vket ) const

pure virtual

apply this operator on the argument vector of functions

Parameters

vket	argument vector

Returns

op(vket)

Implemented in madness::Laplacian< T, NDIM >, madness::DerivativeOperator< T, NDIM >, madness::Kinetic< T, NDIM >, madness::Kinetic< double, 3 >, madness::Exchange< T, NDIM >, madness::Exchange< double, 3 >, and MyDerivativeOperator< T, NDIM >.

Member Data Documentation

taskq

template<typename T , std::size_t NDIM>

std::shared_ptr<MacroTaskQ> madness::SCFOperatorBase< T, NDIM >::taskq =0

Referenced by madness::Exchange< double, 3 >::ExchangeImpl::compute_K_tile(), madness::Coulomb< T, NDIM >::operator()(), madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::set_taskq(), madness::Exchange< T, NDIM >::set_taskq(), and madness::Coulomb< T, NDIM >::set_taskq().

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

• SCFOperators.h