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

#include <SCFOperators.h>

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

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

Public Member Functions
	LocalPotentialOperator (World &world)
	LocalPotentialOperator (World &world, const std::string info, const Function< T, NDIM > potential)
std::string	info () const
	print some information about this operator
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
std::vector< Function< T, NDIM > >	operator() (const std::vector< Function< T, NDIM > > &vket) const
void	set_info (const std::string new_info)
void	set_potential (const Function< T, NDIM > &new_potential)
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 Attributes
std::string	info_str ="Vlocal"
Function< T, NDIM >	potential
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

Constructor & Destructor Documentation

LocalPotentialOperator() [1/2]

template<typename T , std::size_t NDIM>

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

inline

LocalPotentialOperator() [2/2]

template<typename T , std::size_t NDIM>

madness::LocalPotentialOperator< T, NDIM >::LocalPotentialOperator ( World &  world, const std::string  info, const Function< T, NDIM >  potential  )

inline

Member Function Documentation

info()

template<typename T , std::size_t NDIM>

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

inlinevirtual

print some information about this operator

Implements madness::SCFOperatorBase< T, NDIM >.

References madness::LocalPotentialOperator< T, NDIM >::info_str.

operator()() [1/4]

template<typename T , std::size_t NDIM>

T madness::LocalPotentialOperator< 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::inner(), and madness::LocalPotentialOperator< T, NDIM >::potential.

operator()() [2/4]

template<typename T , std::size_t NDIM>

Function< T, NDIM > madness::LocalPotentialOperator< 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::LocalPotentialOperator< T, NDIM >::potential.

operator()() [3/4]

template<typename T , std::size_t NDIM>

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

inline

References madness::matrix_inner(), madness::LocalPotentialOperator< T, NDIM >::potential, and madness::LocalPotentialOperator< T, NDIM >::world.

operator()() [4/4]

template<typename T , std::size_t NDIM>

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

inline

References madness::LocalPotentialOperator< T, NDIM >::potential, and madness::truncate().

set_info()

template<typename T , std::size_t NDIM>

void madness::LocalPotentialOperator< T, NDIM >::set_info ( const std::string  new_info )

inline

References madness::LocalPotentialOperator< T, NDIM >::info_str.

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

set_potential()

template<typename T , std::size_t NDIM>

void madness::LocalPotentialOperator< T, NDIM >::set_potential ( const Function< T, NDIM > &  new_potential )

inline

References madness::copy(), and madness::LocalPotentialOperator< T, NDIM >::potential.

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

Member Data Documentation

info_str

template<typename T , std::size_t NDIM>

std::string madness::LocalPotentialOperator< T, NDIM >::info_str ="Vlocal"

private

Referenced by madness::LocalPotentialOperator< T, NDIM >::info(), and madness::LocalPotentialOperator< T, NDIM >::set_info().

potential

template<typename T , std::size_t NDIM>

Function<T,NDIM> madness::LocalPotentialOperator< T, NDIM >::potential

private

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

world

template<typename T , std::size_t NDIM>

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

private

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

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

• SCFOperators.h