Functor representing the Fermi nuclear density distribution for a given atom. More...

#include <potentialmanager.h>

Inheritance diagram for madness::FermiNuclearDensityFunctor:

Collaboration diagram for madness::FermiNuclearDensityFunctor:

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Public Member Functions
	FermiNuclearDensityFunctor (const Atom &atom, int special_level=18)

double	operator() (const madness::coord_3d &R) const final

madness::Level	special_level () const final
	Override this to change the minimum level of refinement at special points (default is 6)

std::vector< coord_3d >	special_points () const final
	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 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 Atom &	atom

int	special_level_ = 18

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 representing the Fermi nuclear density distribution for a given atom.

This class implements a functor that evaluates the two-parameter charge distribution for the nuclear density at a given 3D coordinate. The density is significant only in a small region around the atomic center.

Note: DOI 10.1006/adnd.1997.0751

Constructor & Destructor Documentation

◆ FermiNuclearDensityFunctor()

madness::FermiNuclearDensityFunctor::FermiNuclearDensityFunctor	(	const Atom &	atom,
		int	special_level = `18`
	)

inline

Member Function Documentation

◆ operator()()

double madness::FermiNuclearDensityFunctor::operator() ( const madness::coord_3d & R ) const

final

References atom, madness::Atom::atomic_number, madness::constants::Bohr_radius, detail::distance(), madness::get_atomic_data(), madness::AtomicData::isotope_number, pow(), R, T(), madness::Atom::x, madness::Atom::y, and madness::Atom::z.

◆ special_level()

madness::Level madness::FermiNuclearDensityFunctor::special_level ( ) const

inlinefinalvirtual

Override this to change the minimum level of refinement at special points (default is 6)

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

◆ special_points()

std::vector< coord_3d > madness::FermiNuclearDensityFunctor::special_points ( ) const

inlinefinalvirtual

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

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

References madness::Atom::get_coords().

Member Data Documentation

◆ atom

const Atom& madness::FermiNuclearDensityFunctor::atom

private

Referenced by operator()().

◆ special_level_

int madness::FermiNuclearDensityFunctor::special_level_ = 18