Inheritance diagram for madness::atomic_attraction:

Collaboration diagram for madness::atomic_attraction:

[legend]

Public Member Functions
	atomic_attraction (const Molecule &mol, const size_t iatom1)
double	operator() (const coord_3d &xyz) const
std::vector< 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 > &, 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 bool	supports_vectorized () const
	Does the interface support a vectorized operator()?
virtual coeffT	values (const keyT &, const Tensor< double > &) const

Private Attributes
const size_t	iatom
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

◆ atomic_attraction()

madness::atomic_attraction::atomic_attraction	(	const Molecule &	mol,
		const size_t	iatom1 )

inline

References iatom, and molecule.

Member Function Documentation

◆ operator()()

double madness::atomic_attraction::operator() ( const coord_3d & xyz ) const

inline

References iatom, and molecule.

◆ special_points()

std::vector< coord_3d > madness::atomic_attraction::special_points ( ) const

inlinevirtual

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

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

References molecule.

Member Data Documentation

◆ iatom

const size_t madness::atomic_attraction::iatom

private

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

◆ molecule

const Molecule& madness::atomic_attraction::molecule

private

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

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

madness/chem/nemo.cc

Public Member Functions

Private Attributes

Additional Inherited Members