Functor for evaluating the Wigner-Seitz potential in a simulation cell. More...

#include <potentialmanager.h>

Inheritance diagram for madness::WignerSeitzPotentialFunctor:

Collaboration diagram for madness::WignerSeitzPotentialFunctor:

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Public Member Functions
	WignerSeitzPotentialFunctor (const Molecule &atoms, Tensor< double > c, BoundaryConditions< 3 > b, std::array< KernelRange, 3 > r)
	Constructs a WignerSeitzPotentialFunctor with default lattice sum range.
template<typename Int>
	WignerSeitzPotentialFunctor (const Molecule &atoms, Tensor< double > c, BoundaryConditions< 3 > b, std::array< KernelRange, 3 > r, std::array< Int, 3 > lattice_sum_range)
	Constructs a WignerSeitzPotentialFunctor evaluating the potential in a simulation cell due to point charges, optionally with periodic boundary conditions and a specified lattice summation range.
double	operator() (const coord_3d &x) const final
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 > &, double , int) const
virtual void	operator() (const Vector< double , 2 > &, double , int) const
virtual void	operator() (const Vector< double , 3 > &, double , int) const
virtual void	operator() (const Vector< double , 4 > &, double , int) const
virtual void	operator() (const Vector< double , 5 > &, double , int) const
virtual void	operator() (const Vector< double , 6 > &, double , int) 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 > &, const Vector< double, NDIM > &) 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 &, const Tensor< double > &) const

Static Public Member Functions
static std::array< std::int64_t, 3 >	make_default_lattice_sum_range (const BoundaryConditions< 3 > &bc, const std::array< KernelRange, 3 > &range)

Private Attributes
const Molecule &	atoms
const BoundaryConditions< 3 >	bc
const Tensor< double >	cell
const std::array< double, 3 >	cell_width
const std::array< std::int64_t, 3 >	lattice_sum_range
const std::array< KernelRange, 3 >	range
const std::array< double, 3 >	rcell_width

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 the Wigner-Seitz potential in a simulation cell.

This class implements a functor that evaluates the electrostatic potential in a simulation cell due to a set of point charges, with optional periodic boundary conditions and configurable lattice summation range.

The potential is computed by summing contributions from point charges in the simulation cell and their periodic images, as determined by the specified boundary conditions and kernel range.

Note: The lattice summation range can be overridden by the user, or determined automatically based on the boundary conditions and kernel range.

Constructor & Destructor Documentation

◆ WignerSeitzPotentialFunctor() [1/2]

template<typename Int>

madness::WignerSeitzPotentialFunctor::WignerSeitzPotentialFunctor	(	const Molecule &	atoms,
		Tensor< double >	c,
		BoundaryConditions< 3 >	b,
		std::array< KernelRange, 3 >	r,
		std::array< Int, 3 >	lattice_sum_range )

inline

Constructs a WignerSeitzPotentialFunctor evaluating the potential in a simulation cell due to point charges, optionally with periodic boundary conditions and a specified lattice summation range.

Template Parameters

Int	Integer type for the lattice summation range.

Parameters

atoms	List of point charges in the simulation cell.
c	The simulation cell dimensions.
b	The boundary conditions.
r	The kernel range along each Cartesian direction.
lattice_sum_range	Overrides the default lattice summation range along each axis. By default, this is determined by the number of cells in each direction with nonzero contributions to the simulation cell.

References atoms, b, bc, c, cell, cell_width, d, lattice_sum_range, MADNESS_ASSERT, range, and rcell_width.

Referenced by WignerSeitzPotentialFunctor().

◆ WignerSeitzPotentialFunctor() [2/2]

madness::WignerSeitzPotentialFunctor::WignerSeitzPotentialFunctor	(	const Molecule &	atoms,
		Tensor< double >	c,
		BoundaryConditions< 3 >	b,
		std::array< KernelRange, 3 >	r )

inline

Constructs a WignerSeitzPotentialFunctor with default lattice sum range.

This constructor initializes the WignerSeitzPotentialFunctor using the provided molecule, coefficients tensor, boundary conditions, and kernel ranges. It automatically computes the default lattice sum range using the given boundary conditions and kernel ranges.

Parameters

atoms	The molecule containing the atomic positions and properties.
c	The tensor of coefficients for the potential calculation.
b	The boundary conditions for the simulation cell.
r	The kernel ranges for each spatial dimension.

Note: This constructor delegates to the main constructor, passing the default lattice sum range. In this case, the move is a cast, and calling make_default_lattice_sum_range like this is OK.

References WignerSeitzPotentialFunctor(), atoms, b, c, and make_default_lattice_sum_range().

Member Function Documentation

◆ make_default_lattice_sum_range()

std::array< std::int64_t, 3 > madness::WignerSeitzPotentialFunctor::make_default_lattice_sum_range	(	const BoundaryConditions< 3 > &	bc,
		const std::array< KernelRange, 3 > &	range )