ProjectionQuadratureRule#

class abtem.integrals.ProjectionQuadratureRule(parametrization='lobato', cutoff_tolerance=0.001, taper=0.85, integration_step=0.02, quad_order=8)[source]#

Bases: abtem.integrals.ProjectionIntegratorPlan

Projection integration plan for calculating finite projection integrals based on Gaussian quadrature rule.

Parameters

parametrization (str or Parametrization, optional) – The potential parametrization describing the radial dependence of the potential. Default is ‘lobato’.
cutoff_tolerance (float, optional) – The error tolerance used for deciding the radial cutoff distance of the potential [eV / e]. Default is 1e-3.
taper (float, optional) – The fraction from the cutoff of the radial distance from the core where the atomic potential starts tapering to zero. Default is 0.85.
integration_step (float, optional) – The step size between integration limits used for calculating the integral table. Default is 0.02.
quad_order (int, optional) – Order of quadrature integration passed to scipy.integrate.fixed_quad. Default is 8.

__init__(parametrization='lobato', cutoff_tolerance=0.001, taper=0.85, integration_step=0.02, quad_order=8)[source]#

Methods

`__init__`([parametrization, ...])
`build`(symbol, gpts, sampling[, device])	Build projection integrator for given chemical symbol, grid and device.
`build_integral_table`(symbol, inner_limit)	Build table of projection integrals of the radial atomic potential.
`copy`()	Make a copy.
`cutoff`(symbol)	Radial cutoff of the potential for the given chemical symbol.

Attributes

`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.
`integration_step`	The step size between integration limits used for calculating the integral table.
`parametrization`	The potential parametrization describing the radial dependence of the potential.
`periodic`	True indicates that the created projection integrators are implemented only for periodic potentials.
`quad_order`	Order of quadrature integration.

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

build_integral_table(symbol, inner_limit)[source]#

Build table of projection integrals of the radial atomic potential.

Parameters

symbol (str) – Chemical symbol to build the integral table.
inner_limit (float, optional) – Smallest radius from the core at which to calculate the projection integral [Å].

Returns

ProjectionIntegralTable

Return type

projection_integral_table

copy()#: Make a copy.

cutoff(symbol)[source]#

Radial cutoff of the potential for the given chemical symbol.

Return type: float

property cutoff_tolerance: float#

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

Return type: float

property finite: bool#

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

Return type: bool

property integration_step: float#

The step size between integration limits used for calculating the integral table.

Return type: float

property parametrization#: The potential parametrization describing the radial dependence of the potential.

property periodic: bool#

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

Return type: bool

property quad_order#: Order of quadrature integration.