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

#include <SCFOperators.h>

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

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

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

Private Types
typedef DistributedMatrix< T >	distmatT
typedef Function< T, NDIM >	functionT
typedef Tensor< T >	tensorT
typedef std::vector< functionT >	vecfuncT

Private Member Functions
distmatT	kinetic_energy_matrix (World &world, const vecfuncT &v) const
distmatT	kinetic_energy_matrix (World &world, const vecfuncT &vbra, const vecfuncT &vket) const

Private Attributes
std::vector< std::shared_ptr< Derivative< T, NDIM > > >	gradop
World &	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

Member Typedef Documentation

distmatT

template<typename T , std::size_t NDIM>

typedef DistributedMatrix<T> madness::Kinetic< T, NDIM >::distmatT

private

functionT

template<typename T , std::size_t NDIM>

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

private

tensorT

template<typename T , std::size_t NDIM>

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

private

vecfuncT

template<typename T , std::size_t NDIM>

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

private

Constructor & Destructor Documentation

Kinetic()

template<typename T , std::size_t NDIM>

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

inline

References madness::Kinetic< T, NDIM >::gradop, and madness::Kinetic< T, NDIM >::world.

Member Function Documentation

info()

template<typename T , std::size_t NDIM>

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

inlinevirtual

print some information about this operator

Implements madness::SCFOperatorBase< T, NDIM >.

kinetic_energy_matrix() [1/2]

template<typename T , std::size_t NDIM>

DistributedMatrix< T > madness::Kinetic< T, NDIM >::kinetic_energy_matrix ( World &  world, const vecfuncT &  v  ) const

private

References madness::apply(), madness::compress(), madness::DistributedMatrixDistribution::distribution(), madness::WorldGopInterface::fence(), madness::World::gop, gradop, madness::matrix_inner(), NDIM, madness::reconstruct(), and v.

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

kinetic_energy_matrix() [2/2]

template<typename T , std::size_t NDIM>

DistributedMatrix< T > madness::Kinetic< T, NDIM >::kinetic_energy_matrix ( World &  world, const vecfuncT &  vbra, const vecfuncT &  vket  ) const

private

References madness::apply(), madness::compress(), madness::DistributedMatrixDistribution::distribution(), madness::WorldGopInterface::fence(), madness::World::gop, gradop, m, madness::matrix_inner(), NDIM, and madness::reconstruct().

operator()() [1/4]

template<typename T , std::size_t NDIM>

T madness::Kinetic< T, NDIM >::operator() ( const functionT &  bra, const functionT &  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::Kinetic< T, NDIM >::operator()().

operator()() [2/4]

template<typename T , std::size_t NDIM>

functionT madness::Kinetic< T, NDIM >::operator() ( const functionT &  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::Kinetic< T, NDIM >::operator()().

operator()() [3/4]

template<typename T , std::size_t NDIM>

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

inlinevirtual

compute the matrix <vbra | op | vket>

Parameters

vbra	vector of bra states
vket	vector of ket states

Returns

the matrix <vbra | op | vket>

Implements madness::SCFOperatorBase< T, NDIM >.

References madness::Kinetic< T, NDIM >::kinetic_energy_matrix(), and madness::Kinetic< T, NDIM >::world.

operator()() [4/4]

template<typename T , std::size_t NDIM>

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

inlinevirtual

apply this operator on the argument vector of functions

Parameters

vket	argument vector

Returns

op(vket)

Implements madness::SCFOperatorBase< T, NDIM >.

References MADNESS_EXCEPTION.

Member Data Documentation

gradop

template<typename T , std::size_t NDIM>

std::vector< std::shared_ptr<Derivative<T,NDIM> > > madness::Kinetic< T, NDIM >::gradop

private

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

world

template<typename T , std::size_t NDIM>

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

private

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

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

• SCFOperators.h
• SCFOperators.cc