#include <molecular_functors.h>

Inheritance diagram for madchem::AtomicAttractionFunctor:

Collaboration diagram for madchem::AtomicAttractionFunctor:

[legend]

Public Member Functions
	AtomicAttractionFunctor (const madness::Molecule &molecule, int iatom)
double	operator() (const madness::coord_3d &x) const
std::vector< madness::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 > &, double , int) const
virtual void	operator() (const Vector< double , 2 > &, double , int) const
virtual void	operator() (const Vector< double , 3 > &, double , int) const
virtual void	operator() (const Vector< double , 4 > &, double , int) const
virtual void	operator() (const Vector< double , 5 > &, double , int) const
virtual void	operator() (const Vector< double , 6 > &, double , int) 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 > &, 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 bool	supports_vectorized () const
	Does the interface support a vectorized operator()?
virtual coeffT	values (const keyT &, const Tensor< double > &) const

Private Attributes
const int	iatom
const madness::Molecule &	molecule

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_

Constructor & Destructor Documentation

◆ AtomicAttractionFunctor()

madchem::AtomicAttractionFunctor::AtomicAttractionFunctor	(	const madness::Molecule &	molecule,
		int	iatom )

inline

References iatom, and molecule.

Member Function Documentation

◆ operator()()

double madchem::AtomicAttractionFunctor::operator() ( const madness::coord_3d & x ) const

inline

References iatom, molecule, madness::Atom::q, madness::smoothed_potential(), madness::Atom::x, madness::Atom::y, and madness::Atom::z.

◆ special_points()

std::vector< madness::coord_3d > madchem::AtomicAttractionFunctor::special_points ( ) const

inlinevirtual

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

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

References iatom, and molecule.

Member Data Documentation

◆ iatom

const int madchem::AtomicAttractionFunctor::iatom

private

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

◆ molecule

const madness::Molecule& madchem::AtomicAttractionFunctor::molecule