#include <molecularmask.h>

Inheritance diagram for MolecularVolumeMaskGrad:

[legend]

Collaboration diagram for MolecularVolumeMaskGrad:

[legend]

Public Member Functions
	MolecularVolumeMaskGrad (double sigma, const std::vector< double > atomic_radii, const std::vector< madness::coord_3d > atomic_coords, int i)

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

std::vector< madness::Vector< double, 3 > >	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 () 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 &key, const Tensor< double > &tensor) const

Private Attributes
const int	i

Private Attributes inherited from MolecularMaskBase
const std::vector< madness::coord_3d >	atomic_coords

const std::vector< double >	atomic_radii

const int	natom

const double	sigma

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_

Private Member Functions inherited from MolecularMaskBase
	MolecularMaskBase (double sigma, const std::vector< double > atomic_radii, const std::vector< madness::coord_3d > atomic_coords)

std::vector< madness::Vector< double, 3 > >	special_points () const

double	atomic_cmask (const madness::coord_3d &r, unsigned int i) const

double	atomic_mask (const madness::coord_3d &r, unsigned int i) const

double	cmask (double s) const

double	dmask (double s) const

madness::coord_3d	grad_atomic_mask (const madness::coord_3d &r, unsigned int i) const

madness::coord_3d	grad_sdf (const madness::coord_3d &r, const madness::coord_3d &center) const

madness::coord_3d	gradient (const madness::coord_3d &r) const

double	mask (double s) const

double	sdf (const madness::coord_3d &r, const madness::coord_3d &center, double R) const

Constructor & Destructor Documentation

◆ MolecularVolumeMaskGrad()

MolecularVolumeMaskGrad::MolecularVolumeMaskGrad	(	double	sigma,
		const std::vector< double >	atomic_radii,
		const std::vector< madness::coord_3d >	atomic_coords,
		int	i
	)