integrals#

Module to describe projection integrals of radial potential parametrizations.

Functions

cutoff(func, tolerance, a, b)

Calculate the point where a function becomes lower than a given tolerance within a given bracketing interval.

cutoff_taper(radial_gpts, cutoff, taper)

interpolate_radial_functions(array, ...)

sinc(gpts, sampling[, device])

Returns an array representing a 2D sinc function centered at [0, 0].

superpose_deltas(positions, array[, ...])

Add superposition of delta functions at given positions to a 2D array.

Classes

GaussianProjectionIntegrals([...])

type gaussian_parametrization

str | Parametrization

GaussianScatteringFactors(...)

ProjectedScatteringFactorIntegrator(...)

A ProjectionIntegrator calculating infinite projections of radial potential parametrizations.

ProjectedScatteringFactors([parametrization])

The ProjectedScatteringFactors facilitates the creation of ProjectedScatteringFactorIntegrator objects using the .build method given a grid and a chemical symbol.

ProjectionIntegralTable(radial_gpts, limits, ...)

A ProjectionIntegrator calculating finite projections of radial potential parametrizations.

ProjectionIntegrator()

Base class for projection integrator object used for calculating projection integrals of radial potentials.

ProjectionIntegratorPlan(periodic, finite)

The ProjectionIntegratorPlan facilitates the creation of ProjectionIntegrator objects using the .build method given a grid and a chemical symbol.

ProjectionQuadratureRule([parametrization, ...])

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