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ScatteringFactorProjectionIntegrals

ScatteringFactorProjectionIntegrals#

class abtem.integrals.ScatteringFactorProjectionIntegrals(parametrization='lobato')[source]#

Bases: FieldIntegrator

A FieldIntegrator calculating infinite projections of radial potential parametrizations. The hybrid real and reciprocal space method by Wouter Van den Broek et al. is used.

Parameters:

parametrization (str or Parametrization, optional) – The radial potential parametrization to integrate. Default is the Lobato parametrization.

References

  1. Van den Broek et al. Ultramicroscopy, 158:89–97, 2015. doi:10.1016/j.ultramic.2015.07.005.

__init__(parametrization='lobato')[source]#

Methods

__init__([parametrization])

copy()

Make a copy.

cutoff(symbol)

Radial cutoff of the potential for the given chemical symbol.

get_scattering_factor(symbol, gpts, ...)

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

Integrate radial potential between two limits at the given 2D positions on a grid.

Attributes

finite

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

parametrization

periodic

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

scattering_factors

Projected scattering factor array on a 2D grid.
copy()#

Make a copy.

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.

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

Integrate radial potential between two limits at the given 2D positions on a grid. The integration limits are only used when the integration method is finite.

Parameters:

  • positions (np.ndarray) – 2D array of xy-positions of the centers of each radial function [Å].

  • a (np.ndarray) – Lower integration limit of the pr ojection integrals along z for each position [Å]. The limit is given relative to the center of the radial function.

  • b (np.ndarray) – Upper integration limit of the projection integrals along z for each position [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.

property periodic: bool#

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

property scattering_factors: dict[str, ndarray]#

Projected scattering factor array on a 2D grid.

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