madness::lr_pot_functor< NDIM > Class Template Reference

Functor for the 1/r potential to induce the correct asymptotic behaviour of the exchange correlation potential. More...

#include <AC.h>

Inheritance diagram for madness::lr_pot_functor< NDIM >:

Collaboration diagram for madness::lr_pot_functor< NDIM >:

Public Member Functions
	lr_pot_functor ()
	lr_pot_functor (const ACParameters< NDIM > &ac_param)
double	operator() (const Vector< double, NDIM > &r) const
Public Member Functions inherited from madness::FunctionFunctorInterface< double, NDIM >
	FunctionFunctorInterface ()
virtual	~FunctionFunctorInterface ()
virtual coeffT	coeff (const keyT &) const
virtual void	operator() (const Vector< double *, 1 > &, double *, int) const
virtual bool	provides_coeff () const
	does this functor directly provide sum coefficients? or only function values?
virtual bool	screened (const Vector< double, NDIM > &, const Vector< double, NDIM > &) const
	Can we screen this function based on the bounding box information?
void	set_length_scale (double lo)
	adapt the special level to resolve the smallest length scale
virtual Level	special_level () const
	Override this to change the minimum level of refinement at special points (default is 6).
virtual std::vector< Vector< double, NDIM > >	special_points () const
	Override this to return list of special points to be refined more deeply.
virtual bool	supports_vectorized () const
	Does the interface support a vectorized operator()?
virtual coeffT	values (const keyT &, const Tensor< double > &) const

Private Member Functions
double	get_distance (Vector< double, NDIM > elec, Vector< double, NDIM > nuc) const
double	int_factor (const Vector< double, NDIM > &r, std::vector< atom_information< NDIM > > between) const
double	potential (const Vector< double, NDIM > &r) const

Private Attributes
const ACParameters< NDIM > &	ac_param_
	Parameter for the asymtotic correction.

Additional Inherited Members
Public Types inherited from madness::FunctionFunctorInterface< double, NDIM >
typedef GenTensor< double >	coeffT
typedef Key< NDIM >	keyT
typedef double	value_type
Public Attributes inherited from madness::FunctionFunctorInterface< double, NDIM >
Level	special_level_

Detailed Description

template<unsigned long int NDIM>
class madness::lr_pot_functor< NDIM >

Functor for the 1/r potential to induce the correct asymptotic behaviour of the exchange correlation potential.

Constructor & Destructor Documentation

lr_pot_functor() [1/2]

template<unsigned long int NDIM>

madness::lr_pot_functor< NDIM >::lr_pot_functor ( )

inline

lr_pot_functor() [2/2]

template<unsigned long int NDIM>

madness::lr_pot_functor< NDIM >::lr_pot_functor ( const ACParameters< NDIM > & ac_param )

inline

References ac_param_.

Member Function Documentation

get_distance()

template<unsigned long int NDIM>

double madness::lr_pot_functor< NDIM >::get_distance ( Vector< double, NDIM > elec, Vector< double, NDIM > nuc ) const

inlineprivate

Computes the distance between electron and nucleus

Parameters

[in]	elec	position of electron
[in]	nuc	position of nucleus
[out]	distance	distance between electron and nucleus

References madness::distance(), and NDIM.

Referenced by operator()(), and potential().

int_factor()

template<unsigned long int NDIM>

double madness::lr_pot_functor< NDIM >::int_factor ( const Vector< double, NDIM > & r, std::vector< atom_information< NDIM > > between ) const

inlineprivate

Computes correction factor for the 1/r potential if electron position is between R1 and R2

Parameters

[in]	r	position of electron
[in]	between	vector of the atom_information of all atoms for that electron position is between R1 and R2
[out]	int_factor	correction factor

References ac_param_, madness::int_factor_functor< NDIM >::int_factor(), and int_factor().

Referenced by int_factor(), and operator()().

operator()()

template<unsigned long int NDIM>

double madness::lr_pot_functor< NDIM >::operator() ( const Vector< double, NDIM > & r ) const

inline

Computes 1/r potential weighted by a correction factor

Parameters

[in]	r	position of the electron (density)
[out]

1/r potential weighted by a correction factor

References ac_param_, d, get_distance(), int_factor(), and potential().

potential()

template<unsigned long int NDIM>

double madness::lr_pot_functor< NDIM >::potential ( const Vector< double, NDIM > & r ) const

inlineprivate

Multipole approximation of the 1/r potential for electron coordinate > R1 for all nuclei

Parameters

[in]	r	coordinate of the electron
[out]		potential at given coordinate r

References ac_param_, and get_distance().

Referenced by operator()().

Member Data Documentation

ac_param_

template<unsigned long int NDIM>

const ACParameters<NDIM>& madness::lr_pot_functor< NDIM >::ac_param_

private

Parameter for the asymtotic correction.

Referenced by lr_pot_functor(), int_factor(), operator()(), and potential().

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

• AC.h