Default functor for evaluating nuclear density at a given point in space. 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)
	Constructs a NuclearDensityFunctor for evaluating nuclear densities.

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 evaluating nuclear density at a given point in space.

This class implements a functor that computes the nuclear density for a given molecule, supporting both open and periodic boundary conditions. It can be used to evaluate the nuclear density at any point in 3D space, and provides special points and refinement level information for adaptive algorithms.

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`
	)

Constructs a NuclearDensityFunctor for evaluating nuclear densities.

This constructor can handle both open and periodic boundary conditions.

Parameters

atoms	Reference to the molecule containing the atoms.
bc	Boundary conditions for the simulation (default: open boundaries).
cell	Simulation cell tensor (unit cell, if periodic; default: identity).
special_level	The initial refinement level for special points (default: 15).
rscale	Scaling factor for the nuclear radius. Setting rscale > 1 increases the effective size of a nucleus by this factor (i.e., rcut is divided by rscale).