AtomicOrbitalFunctor Class Reference

Inheritance diagram for AtomicOrbitalFunctor:

Collaboration diagram for AtomicOrbitalFunctor:

Public Member Functions
	AtomicOrbitalFunctor (const AtomicBasisFunction &aofunc, double R, int offx, int offy, int offz)
double	operator() (const coord_3d &x) const
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 Level	special_level ()
	Override this change level refinement for special points (default is 6) 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 AtomicBasisFunction	aofunc
int	offx
int	offy
int	offz
double	R
double	rangesq
std::vector< coord_3d >	specialpt

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

AtomicOrbitalFunctor()

AtomicOrbitalFunctor::AtomicOrbitalFunctor ( const AtomicBasisFunction &  aofunc, double  R, int  offx, int  offy, int  offz  )

inline

References madness::AtomicBasisFunction::get_coords(), R, and madness::AtomicBasisFunction::rangesq().

Member Function Documentation

operator()()

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

inline

References R.

special_points()

std::vector<coord_3d> AtomicOrbitalFunctor::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

aofunc

const AtomicBasisFunction AtomicOrbitalFunctor::aofunc

private

offx

int AtomicOrbitalFunctor::offx

private

offy

int AtomicOrbitalFunctor::offy

private

offz

int AtomicOrbitalFunctor::offz

private

R

double AtomicOrbitalFunctor::R

private

rangesq

double AtomicOrbitalFunctor::rangesq

private

specialpt

std::vector<coord_3d> AtomicOrbitalFunctor::specialpt

private

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

• testperiodicdft.cc