jarvis.analysis.phonon package

Submodules

jarvis.analysis.phonon.force_constants module

Module for processing force-constant.

jarvis.analysis.phonon.force_constants.qpoint(force_constant=[], qpt=[0.0, 0.0, 0.0])

Get FC as natons x natons x 3 x3.

jarvis.analysis.phonon.force_constants.read_fc(filename='FORCE_CONSTANTS')

Read force-constants.

jarvis.analysis.phonon.ir module

Modules for analyzing infrared intensities.

Please find more details in https://doi.org/10.1038/s41524-020-0337-2 .

jarvis.analysis.phonon.ir.ir_intensity(phonon_eigenvectors=[], phonon_eigenvalues=[], masses=[], born_charges=[], smoothen=True)

Calculate IR intensity using DFPT.

jarvis.analysis.phonon.ir.normalize_vecs(phonon_eigenvectors, masses)

Return the eigenvectors after division of each component by sqrt(mass).

Adapted from https://github.com/JMSkelton/Phonopy-Spectroscopy/

Module contents

Modules for phonon related postprocessing.