jarvis.analysis.diffraction.xrd

Module to predict X-ray diffraction.

Module Contents

Classes

XRD

Constryct an XRD class.

class jarvis.analysis.diffraction.xrd.XRD(wavelength=1.54184, thetas=[0, 180], two_theta_array=[], dhkl_array=[], intensity_array=[], scaling_factor=100, two_theta_tol=1e-05, intensity_tol=0.5, max_index=5)[source]

Bases: object

Constryct an XRD class.

simulate(self, atoms=None)[source]

Simulate XRD pattern.

Forked from https://github.com/qzhu2017/XRD.

get_unique_families(self, hkls)[source]

Return unique families of Miller indices.

Families must be permutations of each other. Args:

hkls ([h, k, l]): List of Miller indices.

Returns:

{hkl: multiplicity}: A dict with unique hkl and multiplicity.