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 > &xvals, double fvals, int npts) const

virtual void	operator() (const Vector< double , 2 > &xvals, double fvals, int npts) const

virtual void	operator() (const Vector< double , 3 > &xvals, double fvals, int npts) const

virtual void	operator() (const Vector< double , 4 > &xvals, double fvals, int npts) const

virtual void	operator() (const Vector< double , 5 > &xvals, double fvals, int npts) const

virtual void	operator() (const Vector< double , 6 > &xvals, double fvals, int npts) const

virtual bool	provides_coeff () const
	does this functor directly provide sum coefficients? or only function values?

virtual bool	screened (const Vector< double, NDIM > &c1, const Vector< double, NDIM > &c2) 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 ()
	Override this change level refinement for 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 &key, const Tensor< double > &tensor) 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

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

Referenced by madness::lr_pot_functor< NDIM >::int_factor(), and madness::lr_pot_functor< NDIM >::operator()().