#include <displacements.h>

Collaboration diagram for madness::BoxSurfaceDisplacementRange< NDIM >:

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Classes
class	Iterator
	Iterator class for lazy generation of surface points. More...

Public Types
using	Displacement = Key< NDIM >

using	Point = Key< NDIM >

using	PointPattern = Vector< std::optional< Translation >, NDIM >

using	Validator = BoxSurfaceDisplacementValidator< NDIM >

Public Member Functions
	BoxSurfaceDisplacementRange (const Key< NDIM > &center, const std::array< std::optional< std::int64_t >, NDIM > &box_radius, const std::array< std::optional< std::int64_t >, NDIM > &surface_thickness, const array_of_bools< NDIM > &is_lattice_summed, std::optional< Validator > validator={})
	Constructs a box with different radii and thicknesses for each dimension.

auto	begin () const
	Returns an iterator to the beginning of the surface points.

const std::array< std::optional< int64_t >, NDIM > &	box_radius () const

const Key< NDIM > &	center () const

auto	end () const
	Returns an iterator to the end of the surface points.

bool	face_skipped (size_t face_dimension) const

const array_of_bools< NDIM > &	is_lattice_summed () const

const Displacement &	probing_displacement (size_t face_dimension) const

const std::array< std::optional< Displacement >, NDIM > &	probing_displacements () const

void	skip_face (size_t face_dimension)

const std::array< std::optional< int64_t >, NDIM > &	surface_thickness () const

Private Types
using	Box = std::array< std::pair< Translation, Translation >, NDIM >

using	BoxRadius = std::array< std::optional< Translation >, NDIM >

using	Hollowness = std::array< bool, NDIM >

using	Periodicity = array_of_bools< NDIM >

using	SurfaceThickness = std::array< std::optional< Translation >, NDIM >

Private Member Functions
Displacement	compute_probing_displacement (const size_t face_dimension) const

Private Attributes
Box	box_
	box bounds in each dimension.

BoxRadius	box_radius_
	halved size of the box in each dimension, in half-SimulationCells.

Point	center_
	Center point of the box.

Hollowness	hollowness_
	does box contain non-surface points along each dimension?

Box	initial_bounds_
	bounds of the boxes to be iterated over, before any face is processed: the box plus its surface thickness, or, along a lattice-summed dimension, one period ending at the top layer (so that each equivalence class of boxes appears exactly once)

Periodicity	is_lattice_summed_
	which dimensions are lattice summed?

std::array< std::optional< Displacement >, NDIM >	probing_displacements_
	for each finite-radius dimension, a displacement to a nearby point on the faces normal to it (the pair of hyperplanes at -radius and +radius, which lattice summation folds onto each other); it may not be able to pass the filter, but among the displacements those faces contribute it errs toward the largest norm, so that a decaying kernel can be screened with it

std::array< bool, NDIM >	skip_face_ {}
	faces excluded from iteration (see skip_face())

SurfaceThickness	surface_thickness_
	surface thickness in each dimension, measured in boxes. Real-space surface size is thus n-dependent.

std::optional< Validator >	validator_
	optional filter; also the source of the reach of the standard displacements, which the probing displacements are placed outside of

Friends
class	Iterator

Member Typedef Documentation

◆ Box

template<std::size_t NDIM>

using madness::BoxSurfaceDisplacementRange< NDIM >::Box = std::array<std::pair<Translation, Translation>, NDIM>

private

◆ BoxRadius

template<std::size_t NDIM>

using madness::BoxSurfaceDisplacementRange< NDIM >::BoxRadius = std::array<std::optional<Translation>, NDIM>

private

◆ Displacement

template<std::size_t NDIM>

using madness::BoxSurfaceDisplacementRange< NDIM >::Displacement = Key<NDIM>

◆ Hollowness

template<std::size_t NDIM>

using madness::BoxSurfaceDisplacementRange< NDIM >::Hollowness = std::array<bool, NDIM>

private

◆ Periodicity

template<std::size_t NDIM>

using madness::BoxSurfaceDisplacementRange< NDIM >::Periodicity = array_of_bools<NDIM>

private

◆ Point

template<std::size_t NDIM>

using madness::BoxSurfaceDisplacementRange< NDIM >::Point = Key<NDIM>

◆ PointPattern

template<std::size_t NDIM>

using madness::BoxSurfaceDisplacementRange< NDIM >::PointPattern = Vector<std::optional<Translation>, NDIM>

◆ SurfaceThickness

template<std::size_t NDIM>

using madness::BoxSurfaceDisplacementRange< NDIM >::SurfaceThickness = std::array<std::optional<Translation>, NDIM>

private

◆ Validator

template<std::size_t NDIM>

using madness::BoxSurfaceDisplacementRange< NDIM >::Validator = BoxSurfaceDisplacementValidator<NDIM>

Constructor & Destructor Documentation

◆ BoxSurfaceDisplacementRange()

template<std::size_t NDIM>

madness::BoxSurfaceDisplacementRange< NDIM >::BoxSurfaceDisplacementRange	(	const Key< NDIM > &	center,
		const std::array< std::optional< std::int64_t >, NDIM > &	box_radius,
		const std::array< std::optional< std::int64_t >, NDIM > &	surface_thickness,
		const array_of_bools< NDIM > &	is_lattice_summed,
		std::optional< Validator >	validator = `{}`
	)

inlineexplicit

Constructs a box with different radii and thicknesses for each dimension.

Parameters

center	Center primitive box of the box. All displacements will share the `n` of this arg.
box_radius	Box radius in each dimension, in half-SimulationCells. Omit for dim `i` to signal that the bound for dim `i` is simply the simulation cell.
surface_thickness	Surface thickness in each dimension, measured in number of addl. boxes on each half of the surface box proper. Omit for dim `i` if and only if omitted in `box_radius`
is_lattice_summed	whether each dimension is lattice summed; along lattice summed dimensions only one side of the box is iterated over.
validator	Optional filter (if returns false, displacement is dropped; default: no filter); it also maps displacements along lattice-summed axes into the simulation cell, and carries the real-space reach of the standard displacements it filters out as duplicates, outside of which the probing displacements are placed. Its lattice-summation flags must match `is_lattice_summed`. If omitted (or if it carries no reach) nothing is known to be filtered out: the surface then reaches all the way in to `center`, and the probes fall back to the on-site displacement, which screens nothing.

Precondition: surface_radius[d]>0 && surface_thickness[d]<=surface_radius[d]

Member Function Documentation

◆ begin()

template<std::size_t NDIM>

auto madness::BoxSurfaceDisplacementRange< NDIM >::begin ( ) const

inline

Returns an iterator to the beginning of the surface points.

Returns: Iterator pointing to the first surface point

References madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::Begin.

Referenced by main().

◆ box_radius()

template<std::size_t NDIM>

const std::array< std::optional< int64_t >, NDIM > & madness::BoxSurfaceDisplacementRange< NDIM >::box_radius ( ) const

inline

Returns: the radius of the box in each dimension

References madness::BoxSurfaceDisplacementRange< NDIM >::box_radius_.

◆ center()

template<std::size_t NDIM>

const Key< NDIM > & madness::BoxSurfaceDisplacementRange< NDIM >::center ( ) const

inline

References madness::BoxSurfaceDisplacementRange< NDIM >::center_.

◆ compute_probing_displacement()

template<std::size_t NDIM>

Displacement madness::BoxSurfaceDisplacementRange< NDIM >::compute_probing_displacement ( const size_t face_dimension ) const

inlineprivate

References madness::Displacements< NDIM >::bmax_default(), madness::BoxSurfaceDisplacementRange< NDIM >::box_, madness::BoxSurfaceDisplacementRange< NDIM >::box_radius_, madness::BoxSurfaceDisplacementRange< NDIM >::center_, d, madness::BoxSurfaceDisplacementRange< NDIM >::is_lattice_summed_, MADNESS_ASSERT, NDIM, offset, madness::BoxSurfaceDisplacementRange< NDIM >::surface_thickness_, and madness::BoxSurfaceDisplacementRange< NDIM >::validator_.

◆ end()

template<std::size_t NDIM>

auto madness::BoxSurfaceDisplacementRange< NDIM >::end ( ) const

inline

Returns an iterator to the end of the surface points.

Returns: Iterator indicating the end of iteration

References madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::End.

Referenced by main().

◆ face_skipped()

template<std::size_t NDIM>

bool madness::BoxSurfaceDisplacementRange< NDIM >::face_skipped ( size_t face_dimension ) const

inline

Returns: whether the faces normal to face_dimension are excluded from iteration

References madness::BoxSurfaceDisplacementRange< NDIM >::skip_face_.

◆ is_lattice_summed()

template<std::size_t NDIM>

const array_of_bools< NDIM > & madness::BoxSurfaceDisplacementRange< NDIM >::is_lattice_summed ( ) const

inline

Returns: flags indicating whether each dimension is lattice summed

References madness::BoxSurfaceDisplacementRange< NDIM >::is_lattice_summed_.

◆ probing_displacement()

template<std::size_t NDIM>

const Displacement & madness::BoxSurfaceDisplacementRange< NDIM >::probing_displacement ( size_t face_dimension ) const

inline

Parameters

face_dimension a dimension with finite radius; its faces are the pair of hyperplanes normal to it at -radius and +radius (which lattice summation folds onto each other)

Returns: "probing" displacement to a nearby point on the faces normal to face_dimension; it may not necessarily be in the range of iteration (e.g., it may not be able to pass the filter) but, among the displacements those faces contribute, it errs toward the largest norm, so that a decaying kernel can be screened with it. One probe serves both faces since the real-space distance of a displacement depends on its magnitude along each axis only.

References MADNESS_ASSERT, NDIM, and madness::BoxSurfaceDisplacementRange< NDIM >::probing_displacements_.

◆ probing_displacements()

template<std::size_t NDIM>

const std::array< std::optional< Displacement >, NDIM > & madness::BoxSurfaceDisplacementRange< NDIM >::probing_displacements ( ) const

inline

Returns: probing displacements for the faces normal to every dimension; null for dimensions of unlimited size, which have no faces

See also: probing_displacement()

References madness::BoxSurfaceDisplacementRange< NDIM >::probing_displacements_.

◆ skip_face()

template<std::size_t NDIM>

void madness::BoxSurfaceDisplacementRange< NDIM >::skip_face ( size_t face_dimension )

inline

Excludes the faces normal to face_dimension (both, if not lattice summed) from iteration, e.g. because their probing displacement showed their contributions to be negligible. The edge boxes they share with faces that are not skipped are still visited through those faces, i.e. a box is visited iff it lies on at least one face that is not skipped.

Parameters

face_dimension a dimension with finite radius

Precondition: no iterator has been obtained from this object yet

References madness::BoxSurfaceDisplacementRange< NDIM >::box_radius_, MADNESS_ASSERT, NDIM, and madness::BoxSurfaceDisplacementRange< NDIM >::skip_face_.

◆ surface_thickness()

template<std::size_t NDIM>

const std::array< std::optional< int64_t >, NDIM > & madness::BoxSurfaceDisplacementRange< NDIM >::surface_thickness ( ) const

inline

Returns: the surface thickness in each dimension

References madness::BoxSurfaceDisplacementRange< NDIM >::surface_thickness_.

Friends And Related Symbol Documentation

◆ Iterator

template<std::size_t NDIM>

friend class Iterator

friend

Member Data Documentation

◆ box_

template<std::size_t NDIM>

Box madness::BoxSurfaceDisplacementRange< NDIM >::box_

private

box bounds in each dimension.

Referenced by madness::BoxSurfaceDisplacementRange< NDIM >::compute_probing_displacement(), madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::next_surface_layer(), and madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::reset_along_dim().

◆ box_radius_

template<std::size_t NDIM>

BoxRadius madness::BoxSurfaceDisplacementRange< NDIM >::box_radius_

private

halved size of the box in each dimension, in half-SimulationCells.

Referenced by madness::BoxSurfaceDisplacementRange< NDIM >::box_radius(), madness::BoxSurfaceDisplacementRange< NDIM >::compute_probing_displacement(), madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::select_face(), and madness::BoxSurfaceDisplacementRange< NDIM >::skip_face().

◆ center_

template<std::size_t NDIM>

Point madness::BoxSurfaceDisplacementRange< NDIM >::center_

private

Center point of the box.

Referenced by madness::BoxSurfaceDisplacementRange< NDIM >::center(), madness::BoxSurfaceDisplacementRange< NDIM >::compute_probing_displacement(), and madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::displacement().

◆ hollowness_

template<std::size_t NDIM>

Hollowness madness::BoxSurfaceDisplacementRange< NDIM >::hollowness_

private

does box contain non-surface points along each dimension?

Referenced by madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::exclude_face(), and madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::next_surface_layer().

◆ initial_bounds_

template<std::size_t NDIM>

Box madness::BoxSurfaceDisplacementRange< NDIM >::initial_bounds_

private

bounds of the boxes to be iterated over, before any face is processed: the box plus its surface thickness, or, along a lattice-summed dimension, one period ending at the top layer (so that each equivalence class of boxes appears exactly once)

Referenced by madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::Iterator().

◆ is_lattice_summed_

template<std::size_t NDIM>

Periodicity madness::BoxSurfaceDisplacementRange< NDIM >::is_lattice_summed_

private

which dimensions are lattice summed?

Referenced by madness::BoxSurfaceDisplacementRange< NDIM >::compute_probing_displacement(), madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::exclude_face(), madness::BoxSurfaceDisplacementRange< NDIM >::is_lattice_summed(), and madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::reset_along_dim().

◆ probing_displacements_

template<std::size_t NDIM>

std::array<std::optional<Displacement>, NDIM> madness::BoxSurfaceDisplacementRange< NDIM >::probing_displacements_

private

for each finite-radius dimension, a displacement to a nearby point on the faces normal to it (the pair of hyperplanes at -radius and +radius, which lattice summation folds onto each other); it may not be able to pass the filter, but among the displacements those faces contribute it errs toward the largest norm, so that a decaying kernel can be screened with it

Referenced by madness::BoxSurfaceDisplacementRange< NDIM >::probing_displacement(), and madness::BoxSurfaceDisplacementRange< NDIM >::probing_displacements().

◆ skip_face_

template<std::size_t NDIM>

std::array<bool, NDIM> madness::BoxSurfaceDisplacementRange< NDIM >::skip_face_ {}

private

faces excluded from iteration (see skip_face())

Referenced by madness::BoxSurfaceDisplacementRange< NDIM >::face_skipped(), madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::select_face(), and madness::BoxSurfaceDisplacementRange< NDIM >::skip_face().

◆ surface_thickness_

template<std::size_t NDIM>

SurfaceThickness madness::BoxSurfaceDisplacementRange< NDIM >::surface_thickness_

private

surface thickness in each dimension, measured in boxes. Real-space surface size is thus n-dependent.

Referenced by madness::BoxSurfaceDisplacementRange< NDIM >::compute_probing_displacement(), madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::exclude_face(), madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::next_surface_layer(), madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::reset_along_dim(), and madness::BoxSurfaceDisplacementRange< NDIM >::surface_thickness().

◆ validator_

template<std::size_t NDIM>

std::optional<Validator> madness::BoxSurfaceDisplacementRange< NDIM >::validator_

private

optional filter; also the source of the reach of the standard displacements, which the probing displacements are placed outside of

Referenced by madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::advance(), madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::advance_till_valid(), madness::BoxSurfaceDisplacementRange< NDIM >::compute_probing_displacement(), and madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::reset_along_dim().

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

displacements.h

Classes

Public Types

Public Member Functions

Private Types

Private Member Functions

Private Attributes

Friends

Member Typedef Documentation

◆ Box

◆ BoxRadius

◆ Displacement

◆ Hollowness

◆ Periodicity

◆ Point

◆ PointPattern

◆ SurfaceThickness

◆ Validator

Constructor & Destructor Documentation

◆ BoxSurfaceDisplacementRange()

Member Function Documentation

◆ begin()

◆ box_radius()

◆ center()

◆ compute_probing_displacement()

◆ end()

◆ face_skipped()

◆ is_lattice_summed()

◆ probing_displacement()

◆ probing_displacements()

◆ skip_face()

◆ surface_thickness()

Friends And Related Symbol Documentation

◆ Iterator

Member Data Documentation

◆ box_

◆ box_radius_

◆ center_

◆ hollowness_

◆ initial_bounds_

◆ is_lattice_summed_

◆ probing_displacements_

◆ skip_face_

◆ surface_thickness_

◆ validator_