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
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
int	iatom
	index of the atom which is displaced
int	iaxis
	x,y,z component of the atom
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

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 >.

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

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

---

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

• SCFOperators.h
• SCFOperators.cc