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.
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
(positions, a, b, gpts, ...)Integrate radial potential between two limits at the given 2D positions on a grid.
Attributes
True indicates that the created projection integrators are implemented only for infinite potential projections.
True indicates that the created projection integrators are implemented only for periodic potentials.
- copy()#
Make a copy.
- 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(positions, a, b, gpts, sampling, device='cpu')[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.
- Return type:
ndarray
- property periodic: bool#
True indicates that the created projection integrators are implemented only for periodic potentials.