NuclearDensityFunctor Class Reference

Inheritance diagram for NuclearDensityFunctor:

Collaboration diagram for NuclearDensityFunctor:

Public Member Functions
	NuclearDensityFunctor (const Molecule &molecule)
	NuclearDensityFunctor (const Molecule &molecule, double R)
double	operator() (const coord_3d &x) const
double	operator() (const Vector< double, 3 > &r) const
Level	special_level ()
	Override this change level refinement for special points (default is 6) More...
Level	special_level ()
	Override this change level refinement for special points (default is 6) More...
std::vector< coord_3d >	special_points () const
	Override this to return list of special points to be refined more deeply. More...
std::vector< coord_3d >	special_points () const
	Override this to return list of special points to be refined more deeply. More...
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) More...
virtual bool	provides_coeff () const
	does this functor directly provide sum coefficients? or only function values? More...
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? More...
void	set_length_scale (double lo)
	adapt the special level to resolve the smallest length scale More...
virtual bool	supports_vectorized () const
	Does the interface support a vectorized operator()? More...
virtual coeffT	values (const keyT &key, const Tensor< double > &tensor) const

Private Attributes
const int	maxR = 1
Molecule	molecule
const Molecule &	molecule
const double	R
std::vector< coord_3d >	specialpt
std::vector< coord_3d >	specialpts

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

NuclearDensityFunctor() [1/2]

NuclearDensityFunctor::NuclearDensityFunctor ( const Molecule &  molecule )

inline

NuclearDensityFunctor() [2/2]

NuclearDensityFunctor::NuclearDensityFunctor ( const Molecule &  molecule, double  R  )

inline

Member Function Documentation

operator()() [1/2]

double NuclearDensityFunctor::operator() ( const coord_3d &  x ) const

inline

References k, maxR, molecule, madness::Molecule::nuclear_charge_density(), R, madness::Molecule::smallest_length_scale(), and madness::sum().

operator()() [2/2]

double NuclearDensityFunctor::operator() ( const Vector< double, 3 > &  r ) const

inline

References madness::Molecule::mol_nuclear_charge_density(), and molecule.

special_level() [1/2]

Level NuclearDensityFunctor::special_level ( )

inlinevirtual

Override this change level refinement for special points (default is 6)

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

special_level() [2/2]

Level NuclearDensityFunctor::special_level ( )

inlinevirtual

Override this change level refinement for special points (default is 6)

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

special_points() [1/2]

std::vector<coord_3d> NuclearDensityFunctor::special_points ( ) const

inlinevirtual

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

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

special_points() [2/2]

std::vector<coord_3d> NuclearDensityFunctor::special_points ( ) const

inlinevirtual

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

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

Member Data Documentation

maxR

const int NuclearDensityFunctor::maxR = 1

private

molecule [1/2]

Molecule NuclearDensityFunctor::molecule

private

molecule [2/2]

const Molecule& NuclearDensityFunctor::molecule

private

R

const double NuclearDensityFunctor::R

private

specialpt

std::vector<coord_3d> NuclearDensityFunctor::specialpt

private

specialpts

std::vector<coord_3d> NuclearDensityFunctor::specialpts

private

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The documentation for this class was generated from the following files:

• preal.cc
• testperiodicdft.cc