FieldIntegrator

FieldIntegrator#

class abtem.integrals.FieldIntegrator(periodic, finite, retain_data=False)[source]#

Bases: EqualityMixin, CopyMixin

Base class for projection integrator object used for calculating projection integrals of radial potentials.

Parameters:

  • periodic (bool) – True indicates that the projection integrals are periodic perpendicular to the projection direction.

  • finite (bool) – True indicates that the projection integrals are finite along the projection direction.

  • retain_data (bool, optional) – If True, intermediate calculations are kept.

__init__(periodic, finite, retain_data=False)[source]#

Methods

__init__(periodic, finite[, retain_data])

copy()

Make a copy.

cutoff(symbol)

Radial cutoff of the potential for the given chemical symbol.

integrate_on_grid(atoms, a, b, gpts, sampling)

Integrate radial potential between two limits at the given atomic positions on a grid.

Attributes

finite

True indicates that the created projection integrators are implemented only for infinite potential projections.

periodic

True indicates that the created projection integrators are implemented only for periodic potentials.
copy()#

Make a copy.

Return type:

Self

abstract cutoff(symbol)[source]#

Radial cutoff of the potential for the given chemical symbol.

Return type:

float

property finite: bool#

True indicates that the created projection integrators are implemented only for infinite potential projections.

abstract integrate_on_grid(atoms, a, b, gpts, sampling, device='cpu')[source]#

Integrate radial potential between two limits at the given atomic positions on a grid. The integration limits are only used when the integration method is finite.

Parameters:

  • atoms (ase.Atoms) – The atoms whose radial functions are integrated onto the grid.

  • a (float) – Lower integration limit of the projection integrals along z [Å]. The limit is given relative to the center of the radial function.

  • b (float) – Upper integration limit of the projection integrals along z [Å]. The limit is given relative to the center of the radial function.

  • gpts (two int) – Number of grid points in x and y describing each slice of the potential.

  • sampling (two float) – Sampling of the potential in x and y [1 / Å].

  • device (str, optional) – The device used for calculating the potential, ‘cpu’ or ‘gpu’. The default is determined by the user configuration file.

Return type:

ndarray

property periodic: bool#

True indicates that the created projection integrators are implemented only for periodic potentials.