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

#include <SCFOperators.h>

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

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

Public Member Functions
	Nuclear (World &world, const Molecule &molecule)
	simple constructor takes a molecule, no nuclear correlation factor or core potentials
	Nuclear (World &world, const NemoBase *nemo)
	Nuclear (World &world, const SCF *calc)
	Nuclear (World &world, std::shared_ptr< NuclearCorrelationFactor > ncf)
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
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::shared_ptr< NuclearCorrelationFactor >	ncf
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

Nuclear() [1/4]

template<typename T , std::size_t NDIM>

madness::Nuclear< T, NDIM >::Nuclear	(	World &	world,
		const SCF *	calc
	)

References madness::SCF::molecule, madness::SCF::potentialmanager, and madness::Nuclear< T, NDIM >::world.

Nuclear() [2/4]

template<typename T , std::size_t NDIM>

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

References madness::NemoBase::ncf.

Nuclear() [3/4]

template<typename T , std::size_t NDIM>

madness::Nuclear< T, NDIM >::Nuclear	(	World &	world,
		const Molecule &	molecule
	)

simple constructor takes a molecule, no nuclear correlation factor or core potentials

References MADNESS_CHECK, molecule, madness::nonlinear_vector_solver(), madness::Molecule::parameters, madness::Molecule::GeometryParameters::pure_ae(), and madness::Nuclear< T, NDIM >::world.

Nuclear() [4/4]

template<typename T , std::size_t NDIM>

madness::Nuclear< T, NDIM >::Nuclear ( World &  world, std::shared_ptr< NuclearCorrelationFactor >  ncf  )

inline

Member Function Documentation

info()

template<typename T , std::size_t NDIM>

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

inlinevirtual

print some information about this operator

Implements madness::SCFOperatorBase< T, NDIM >.

operator()() [1/4]

template<typename T , std::size_t NDIM>

T madness::Nuclear< 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().

operator()() [2/4]

template<typename T , std::size_t NDIM>

Function< T, NDIM > madness::Nuclear< 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::nonlinear_vector_solver(), and madness::Nuclear< T, NDIM >::operator()().

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

operator()() [3/4]

template<typename T , std::size_t NDIM>

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

inline

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

operator()() [4/4]

template<typename T , std::size_t NDIM>

std::vector< Function< T, NDIM > > madness::Nuclear< T, NDIM >::operator()

(

const std::vector< Function< T, NDIM > > &

vket

)

const

References gradop, madness::NuclearCorrelationFactor::None, madness::nonlinear_vector_solver(), madness::reconstruct(), and madness::truncate().

Member Data Documentation

ncf

template<typename T , std::size_t NDIM>

std::shared_ptr<NuclearCorrelationFactor> madness::Nuclear< T, NDIM >::ncf

private

world

template<typename T , std::size_t NDIM>

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

private

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

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

• SCFOperators.h
• SCFOperators.cc