MolecularPotentialFunctor Class Reference

#include <electronicstructureapp.h>

Inheritance diagram for MolecularPotentialFunctor:

Collaboration diagram for MolecularPotentialFunctor:

Public Member Functions
	MolecularPotentialFunctor (const MolecularEntity &mentity)
	MolecularPotentialFunctor (const Molecule &molecule)
double	operator() (const coord_3d &x) const
double	operator() (const coordT &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 MolecularEntity &	_mentity
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_

Constructor & Destructor Documentation

MolecularPotentialFunctor() [1/2]

MolecularPotentialFunctor::MolecularPotentialFunctor ( const Molecule &  molecule )

inline

MolecularPotentialFunctor() [2/2]

MolecularPotentialFunctor::MolecularPotentialFunctor ( const MolecularEntity &  mentity )

inline

Member Function Documentation

operator()() [1/2]

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

inline

References madness::MolecularPotentialFunctor::molecule, and madness::Molecule::nuclear_attraction_potential().

operator()() [2/2]

double MolecularPotentialFunctor::operator() ( const coordT &  x ) const

inline

References _mentity, and MolecularEntity::nuclear_attraction_potential().

special_points()

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

inlinevirtual

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

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

References madness::Molecule::get_all_coords_vec(), and madness::MolecularPotentialFunctor::molecule.

Member Data Documentation

_mentity

const MolecularEntity& MolecularPotentialFunctor::_mentity

private

Referenced by operator()().

molecule

const Molecule& MolecularPotentialFunctor::molecule

private

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

• preal.cc
• electronicstructureapp.h