Default functor for the nuclear charge density. More...

#include <potentialmanager.h>

Inheritance diagram for madness::NuclearDensityFunctor:

Collaboration diagram for madness::NuclearDensityFunctor:

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Public Member Functions
	NuclearDensityFunctor (const Molecule &atoms, const BoundaryConditions< 3 > &bc=FunctionDefaults< 3 >::get_bc(), const Tensor< double > &cell=FunctionDefaults< 3 >::get_cell(), int special_level=15, double rscale=1.0)

double	operator() (const coord_3d &x) const final

NuclearDensityFunctor &	set_rscale (double rscale)

Level	special_level () const final
	Override this to change the minimum level of refinement at special points (default is 6)

std::vector< coord_3d >	special_points () const final
	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 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 Molecule &	atoms

BoundaryConditions< 3 >	bc_

Tensor< double >	cell

int	maxR

double	rscale = 1.0

int	special_level_ = 15

std::vector< coord_3d >	special_points_

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

Default functor for the nuclear charge density.

This assumes the default nuclear model optimized to produce potential close that of a point nucleus (smoothed Coulomb potential). The model is

Constructor & Destructor Documentation

◆ NuclearDensityFunctor()

madness::NuclearDensityFunctor::NuclearDensityFunctor	(	const Molecule &	atoms,
		const BoundaryConditions< 3 > &	bc = `FunctionDefaults<3>::get_bc()`,
		const Tensor< double > &	cell = `FunctionDefaults<3>::get_cell()`,
		int	special_level = `15`,
		double	rscale = `1.0`
	)

Generic constructor, can handle open and periodic boundaries

Parameters

molecule	atoms
bc	boundary conditions
cell	simulation cell (unit cell, if periodic)
special_level	the initial refinement level
rscale	setting `rscale>1` will make a nucleus larger by a factor of `rscale` (in other words, `rcut` is multiplied by the inverse of by this)