GaussianProjectionIntegrals#

class abtem.integrals.GaussianProjectionIntegrals(gaussian_parametrization='peng', correction_parametrization='lobato', cutoff_tolerance=0.001)[source]#

Bases: abtem.integrals.ProjectionIntegratorPlan

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])	Build projection integrator for given chemical symbol, grid and device.
`copy`()	Make a copy.
`cutoff`(symbol)	Radial cutoff of the potential for the given chemical symbol.

Attributes

`correction_parametrization`
`cutoff_tolerance`	The error tolerance used for deciding the radial cutoff distance of the potential [eV / e].
`finite`	True indicates that the created projection integrators are implemented only for infinite potential projections.
`gaussian_parametrization`	The error tolerance used for deciding the radial cutoff distance of the potential [eV / e].
`periodic`	True indicates that the created projection integrators are implemented only for periodic potentials.

build(symbol, gpts, sampling, device='cpu')[source]#

Build projection integrator for given chemical symbol, grid and device.

Parameters

symbol (str) – Chemical symbol to build the projection integrator for.
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.

Returns

projection_integrator – The projection integrator for the specified chemical symbol.

Return type

ProjectionIntegrator

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.

Return type: bool

property gaussian_parametrization#: The error tolerance used for deciding the radial cutoff distance of the potential [eV / e].

property periodic: bool#

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

Return type: bool