Computes the reciprocal of MolecularVolumeExponentialSwitch. More...

#include <molecularmask.h>

Inheritance diagram for MolecularVolumeExponentialSwitchReciprocal:

Collaboration diagram for MolecularVolumeExponentialSwitchReciprocal:

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Public Member Functions
	MolecularVolumeExponentialSwitchReciprocal (double sigma, double Vint, double Vext, const std::vector< double > atomic_radii, const std::vector< madness::coord_3d > atomic_coords)

virtual double	operator() (const madness::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 > &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 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 &key, const Tensor< double > &tensor) const

Private Attributes
const MolecularVolumeExponentialSwitch	s

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

Computes the reciprocal of MolecularVolumeExponentialSwitch.

Constructor & Destructor Documentation

◆ MolecularVolumeExponentialSwitchReciprocal()

MolecularVolumeExponentialSwitchReciprocal::MolecularVolumeExponentialSwitchReciprocal	(	double	sigma,
		double	Vint,
		double	Vext,
		const std::vector< double >	atomic_radii,
		const std::vector< madness::coord_3d >	atomic_coords
	)

inline

Member Function Documentation

◆ operator()()

virtual double MolecularVolumeExponentialSwitchReciprocal::operator() ( const madness::coord_3d & r ) const

inlinevirtual

References s.

Member Data Documentation

◆ s

const MolecularVolumeExponentialSwitch MolecularVolumeExponentialSwitchReciprocal::s

private

Referenced by operator()().

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

molecularmask.h

Public Member Functions

Private Attributes