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

derivative of the (regularized) nuclear potential wrt nuclear displacements More...

#include <SCFOperators.h>

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

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

Public Member Functions
	DNuclear (World &world, const Nemo *nemo, const int iatom, const int iaxis)
	DNuclear (World &world, const SCF *calc, const int iatom, const int iaxis)
	DNuclear (World &world, std::shared_ptr< NuclearCorrelationFactor > ncf, const int iatom, const int iaxis)
std::string	info () const
	print some information about this operator More...
T	operator() (const Function< T, NDIM > &bra, const Function< T, NDIM > &ket) const
	compute the matrix element <bra | op | ket> More...
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> More...
virtual vecfuncT	operator() (const vecfuncT &vket) const =0
	apply this operator on the argument vector of functions More...

Private Attributes
int	iatom
	index of the atom which is displaced More...
int	iaxis
	x,y,z component of the atom More...
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 >
std::shared_ptr< MacroTaskQ >	taskq =0

Detailed Description

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

derivative of the (regularized) nuclear potential wrt nuclear displacements

Constructor & Destructor Documentation

DNuclear() [1/3]

template<typename T , std::size_t NDIM>

madness::DNuclear< T, NDIM >::DNuclear	(	World &	world,
		const SCF *	calc,
		const int	iatom,
		const int	iaxis
	)

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

DNuclear() [2/3]

template<typename T , std::size_t NDIM>

madness::DNuclear< T, NDIM >::DNuclear	(	World &	world,
		const Nemo *	nemo,
		const int	iatom,
		const int	iaxis
	)

References madness::NemoBase::ncf.

DNuclear() [3/3]

template<typename T , std::size_t NDIM>

madness::DNuclear< T, NDIM >::DNuclear ( World &  world, std::shared_ptr< NuclearCorrelationFactor >  ncf, const int  iatom, const int  iaxis  )

inline

Member Function Documentation

info()

template<typename T , std::size_t NDIM>

std::string madness::DNuclear< 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::DNuclear< 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::DNuclear< 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 >.

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

operator()() [3/4]

template<typename T , std::size_t NDIM>

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

inline

References madness::matrix_inner(), madness::DNuclear< T, NDIM >::operator()(), and madness::DNuclear< T, NDIM >::world.

operator()() [4/4]

template<typename T , std::size_t NDIM>

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

(

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

vket

)

const

References madness::apply(), madness::FunctionDefaults< NDIM >::get_thresh(), gradop, madness::mul(), NDIM, madness::NuclearCorrelationFactor::None, madness::reconstruct(), madness::sub(), and madness::truncate().

Member Data Documentation

iatom

template<typename T , std::size_t NDIM>

int madness::DNuclear< T, NDIM >::iatom

private

index of the atom which is displaced

iaxis

template<typename T , std::size_t NDIM>

int madness::DNuclear< T, NDIM >::iaxis

private

x,y,z component of the atom

ncf

template<typename T , std::size_t NDIM>

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

private

world

template<typename T , std::size_t NDIM>

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

private

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

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

• SCFOperators.h
• SCFOperators.cc