GaussianProjectionIntegrals#
- class abtem.integrals.GaussianProjectionIntegrals(gaussian_parametrization='peng', correction_parametrization='lobato', cutoff_tolerance=0.001)[source]#
Bases:
FieldIntegrator
- Parameters:
gaussian_parametrization (str or Parametrization, optional) – The Gaussian radial potential parametrization to integrate. Must be parametrization described by a superposition of Gaussians. Default is the Peng parametrization.
correction_parametrization (str or Parametrization, optional) – The correction radial potential parametrization to integrate. Used for correcting the dependence of the potential close to the nuclear core. Default is the Lobato parametrization.
cutoff_tolerance (float, optional) – The error tolerance used for deciding the radial cutoff distance of the potential [eV / e]. Default is 1e-3.
- __init__(gaussian_parametrization='peng', correction_parametrization='lobato', cutoff_tolerance=0.001)[source]#
Methods
__init__
([gaussian_parametrization, ...])build
(symbol, gpts, sampling[, device])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
correction_parametrization
The error tolerance used for deciding the radial cutoff distance of the potential [eV / e].
True indicates that the created projection integrators are implemented only for infinite potential projections.
The error tolerance used for deciding the radial cutoff distance of the potential [eV / e].
True indicates that the created projection integrators are implemented only for periodic potentials.
- copy()#
Make a copy.
- cutoff(symbol)[source]#
Radial cutoff of the potential for the given chemical symbol.
- Return type:
float
- property cutoff_tolerance#
The error tolerance used for deciding the radial cutoff distance of the potential [eV / e].
- property finite: bool#
True indicates that the created projection integrators are implemented only for infinite potential projections.
- property gaussian_parametrization#
The error tolerance used for deciding the radial cutoff distance of the potential [eV / e].
- abstract integrate_on_grid(positions, a, b, gpts, sampling, device='cpu')#
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.