jarvis.analysis.phonon.ir

Modules for analyzing infrared intensities.

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

Module Contents

Functions

normalize_vecs(phonon_eigenvectors, masses)

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

ir_intensity(phonon_eigenvectors=[], phonon_eigenvalues=[], masses=[], born_charges=[], factor=33.35641, nac=True, epsilon=[], enforce_positive_freqs=True, smoothen=True)

Calculate IR intensity using DFPT.

ir_intensity_phonopy(run_dir='.', vasprun='vasprun.xml', BornFileName='BORN', PoscarName='POSCAR', ForceConstantsName='FORCE_CONSTANTS', supercell=[[1, 0, 0], [0, 1, 0], [0, 0, 1]], nac=True, symprec=1e-05, primitive=[[1, 0, 0], [0, 1, 0], [0, 0, 1]], degeneracy_tolerance=1e-05, vector=[0, 0, 0], smoothen=False)

Calculate IR intensity using DFPT and phonopy.

jarvis.analysis.phonon.ir.normalize_vecs(phonon_eigenvectors, masses)[source]

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

Adapted from https://github.com/JMSkelton/Phonopy-Spectroscopy/ TODO: include LO-TO splitting.

jarvis.analysis.phonon.ir.ir_intensity(phonon_eigenvectors=[], phonon_eigenvalues=[], masses=[], born_charges=[], factor=33.35641, nac=True, epsilon=[], enforce_positive_freqs=True, smoothen=True)[source]

Calculate IR intensity using DFPT.

jarvis.analysis.phonon.ir.ir_intensity_phonopy(run_dir='.', vasprun='vasprun.xml', BornFileName='BORN', PoscarName='POSCAR', ForceConstantsName='FORCE_CONSTANTS', supercell=[[1, 0, 0], [0, 1, 0], [0, 0, 1]], nac=True, symprec=1e-05, primitive=[[1, 0, 0], [0, 1, 0], [0, 0, 1]], degeneracy_tolerance=1e-05, vector=[0, 0, 0], smoothen=False)[source]

Calculate IR intensity using DFPT and phonopy.