U3 functor for a specific atom. More...

#include <correlationfactor.h>

Inheritance diagram for madness::NuclearCorrelationFactor::U3_atomic_functor:

Collaboration diagram for madness::NuclearCorrelationFactor::U3_atomic_functor:

[legend]

Public Member Functions
	U3_atomic_functor (const NuclearCorrelationFactor *ncf, const int atom)

double	operator() (const coord_3d &xyz) const

std::vector< coord_3d >	special_points () const
	Override this to return list of special points to be refined more deeply.

Public Member Functions inherited from madness::FunctionFunctorInterface< double, 3 >
	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 double	operator() (const Vector< double, NDIM > &x) const=0
	You should implement this to return `f(x)`

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 bool	supports_vectorized () const
	Does the interface support a vectorized operator()?

virtual coeffT	values (const keyT &key, const Tensor< double > &tensor) const

Private Attributes
const size_t	iatom

const NuclearCorrelationFactor *	ncf

Additional Inherited Members
Public Types inherited from madness::FunctionFunctorInterface< double, 3 >
typedef GenTensor< double >	coeffT

typedef Key< NDIM >	keyT

typedef double	value_type

Public Attributes inherited from madness::FunctionFunctorInterface< double, 3 >
Level	special_level_

Detailed Description

U3 functor for a specific atom.

Constructor & Destructor Documentation

◆ U3_atomic_functor()

madness::NuclearCorrelationFactor::U3_atomic_functor::U3_atomic_functor	(	const NuclearCorrelationFactor *	ncf,
		const int	atom
	)

inline

Member Function Documentation

◆ operator()()

double madness::NuclearCorrelationFactor::U3_atomic_functor::operator() ( const coord_3d & xyz ) const

inline

References madness::dot(), madness::Atom::get_coords(), iatom, madness::Vector< T, N >::normf(), and madness::Atom::q.

◆ special_points()

std::vector< coord_3d > madness::NuclearCorrelationFactor::U3_atomic_functor::special_points ( ) const

inlinevirtual

Override this to return list of special points to be refined more deeply.

Reimplemented from madness::FunctionFunctorInterface< double, 3 >.

References c, iatom, madness::Atom::x, madness::Atom::y, and madness::Atom::z.

Member Data Documentation

◆ iatom

const size_t madness::NuclearCorrelationFactor::U3_atomic_functor::iatom

private

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

◆ ncf

const NuclearCorrelationFactor* madness::NuclearCorrelationFactor::U3_atomic_functor::ncf