madness::SAPFunctor Class Reference

Functor for evaluating a smoothed atomic potential, supporting open and periodic boundary conditions. More...

#include <potentialmanager.h>

Inheritance diagram for madness::SAPFunctor:

Collaboration diagram for madness::SAPFunctor:

Public Member Functions
	SAPFunctor (const Atom &atom, double smoothing_param, const BoundaryConditions< 3 > &bc=FunctionDefaults< 3 >::get_bc(), const Tensor< double > &cell=FunctionDefaults< 3 >::get_cell(), int special_level=15)
	Constructs a SAPFunctor for evaluating a smoothed 1/r potential.
double	operator() (const coord_3d &x) const final
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 Atom &	atom
BoundaryConditions< 3 >	bc_
Tensor< double >	cell
double	smoothing_param
Level	special_level_

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

Functor for evaluating a smoothed atomic potential, supporting open and periodic boundary conditions.

This class implements the FunctionFunctorInterface for a 3D double-valued function, representing a smoothed interpolated atomic potential centered on a given atom. It supports both open and periodic boundary conditions, and allows customization of the smoothing parameter, simulation cell, and initial refinement level.

Constructor & Destructor Documentation

SAPFunctor()

madness::SAPFunctor::SAPFunctor	(	const Atom &	atom,
		double	smoothing_param,
		const BoundaryConditions< 3 > &	bc = FunctionDefaults<3>::get_bc(),
		const Tensor< double > &	cell = FunctionDefaults<3>::get_cell(),
		int	special_level = 15
	)

Constructs a SAPFunctor for evaluating a smoothed 1/r potential.

This constructor initializes the SAPFunctor with a given atom, smoothing parameter, boundary conditions, simulation cell, and an initial refinement level. It supports both open and periodic boundary conditions.

Parameters

atom	The atom for which the potential is evaluated.
smoothing_param	Controls the smoothness of the 1/r potential.
bc	Boundary conditions for the simulation (default: open or as specified by FunctionDefaults).
cell	The simulation cell tensor (default: as specified by FunctionDefaults).
special_level	The initial refinement level (default: 15).

Member Function Documentation

operator()()

double madness::SAPFunctor::operator() ( const coord_3d &  x ) const

final

References atom, bc_, cell, madness::nonlinear_vector_solver(), madness::Atom::q, madness::SAPCharges, madness::smoothed_potential(), smoothing_param, sum, madness::Atom::x, madness::Atom::y, and madness::Atom::z.

special_level()

Level madness::SAPFunctor::special_level ( ) const

finalvirtual

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

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

References special_level_.

special_points()

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

finalvirtual

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

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

References atom, and madness::Atom::get_coords().

Member Data Documentation

atom

const Atom& madness::SAPFunctor::atom

private

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

bc_

BoundaryConditions<3> madness::SAPFunctor::bc_

private

Referenced by operator()().

cell

Tensor<double> madness::SAPFunctor::cell

private

Referenced by operator()().

smoothing_param

double madness::SAPFunctor::smoothing_param

private

Referenced by operator()().

special_level_

Level madness::SAPFunctor::special_level_

private

Referenced by special_level().

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

• potentialmanager.h
• potentialmanager.cc