Functor for evaluating the nuclear attraction potential of a molecule at a given point. More...

#include <potentialmanager.h>

Inheritance diagram for madness::MolecularPotentialFunctor:

Collaboration diagram for madness::MolecularPotentialFunctor:

[legend]

Public Member Functions
	MolecularPotentialFunctor (const Molecule &molecule)

double	operator() (const coord_3d &r) 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 () 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 &key, const Tensor< double > &tensor) const

Private Attributes
const 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_

Detailed Description

Functor for evaluating the nuclear attraction potential of a molecule at a given point.

This class implements the FunctionFunctorInterface for 3D coordinates and provides an interface to evaluate the nuclear attraction potential (smoothed Coulomb potential) of a molecule at a specified point in space. It also provides access to special points, the coordinates of all nuclei in the molecule.