madness::CoreOrbitalDerivativeFunctor Class Reference

Functor for evaluating the derivative of a core orbital for a given atom in a molecule. More...

#include <potentialmanager.h>

Inheritance diagram for madness::CoreOrbitalDerivativeFunctor:

Collaboration diagram for madness::CoreOrbitalDerivativeFunctor:

Public Member Functions
	CoreOrbitalDerivativeFunctor (Molecule &molecule, int atom, int axis, unsigned int core, int m)
double	operator() (const coord_3d &r) const
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 std::vector< Vector< double, NDIM > >	special_points () const
	Override this to return list of special points to be refined more deeply.
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	atom
const int	axis
const unsigned int	core
const int	m
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 derivative of a core orbital for a given atom in a molecule.

It encapsulates the logic to compute the derivative of a specified core orbital with respect to a given axis for a particular atom in a molecule. It holds references to a molecule, the atom index, the axis index, the core orbital index, and the magnetic quantum number m.

Constructor & Destructor Documentation

CoreOrbitalDerivativeFunctor()

madness::CoreOrbitalDerivativeFunctor::CoreOrbitalDerivativeFunctor ( Molecule & molecule, int atom, int axis, unsigned int core, int m )

inline

References atom, axis, core, m, and molecule.

Member Function Documentation

operator()()

double madness::CoreOrbitalDerivativeFunctor::operator() ( const coord_3d & r ) const

inline

References atom, axis, core, m, and molecule.

Member Data Documentation

atom

const int madness::CoreOrbitalDerivativeFunctor::atom

private

Referenced by CoreOrbitalDerivativeFunctor(), and operator()().

axis

const int madness::CoreOrbitalDerivativeFunctor::axis

private

Referenced by CoreOrbitalDerivativeFunctor(), and operator()().

core

const unsigned int madness::CoreOrbitalDerivativeFunctor::core

private

Referenced by CoreOrbitalDerivativeFunctor(), and operator()().

m

const int madness::CoreOrbitalDerivativeFunctor::m

private

Referenced by CoreOrbitalDerivativeFunctor(), and operator()().

molecule

const Molecule madness::CoreOrbitalDerivativeFunctor::molecule

private

Referenced by CoreOrbitalDerivativeFunctor(), and operator()().

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

• potentialmanager.h