madchem::MolecularDerivativeFunctor Class Reference

#include <molecular_functors.h>

Inheritance diagram for madchem::MolecularDerivativeFunctor:

Collaboration diagram for madchem::MolecularDerivativeFunctor:

Public Member Functions
	MolecularDerivativeFunctor (const madness::Molecule &molecule, int atom, int axis)
double	operator() (const madness::coord_3d &x) const
std::vector< madness::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 ()
	Override this change level refinement for 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 int	atom
const int	axis
const madness::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_

Constructor & Destructor Documentation

MolecularDerivativeFunctor()

madchem::MolecularDerivativeFunctor::MolecularDerivativeFunctor ( const madness::Molecule &  molecule, int  atom, int  axis  )

inline

Member Function Documentation

operator()()

double madchem::MolecularDerivativeFunctor::operator() ( const madness::coord_3d &  x ) const

inline

References atom, axis, molecule, and madness::Molecule::nuclear_attraction_potential_derivative().

special_points()

std::vector< madness::coord_3d > madchem::MolecularDerivativeFunctor::special_points ( ) const

inlinevirtual

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

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

References atom, madness::Molecule::get_atom(), madness::Atom::get_coords(), and molecule.

Member Data Documentation

atom

const int madchem::MolecularDerivativeFunctor::atom

private

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

axis

const int madchem::MolecularDerivativeFunctor::axis

private

Referenced by operator()().

molecule

const madness::Molecule& madchem::MolecularDerivativeFunctor::molecule

private

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

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

• molecular_functors.h