asr.c2db.raman

Summary

This is the documentation for asr.c2db.raman-recipe. This recipe is comprised of a single instruction, namely:

Run this recipe through the CLI interface

$ asr run asr.c2db.raman

or as a python module

$ python -m asr.c2db.raman

Detailed description

Raman spectrum.

Steps

asr.c2db.raman

asr.c2db.raman.main(atoms)[source]
Parameters

atoms (ase.atoms.Atoms) –

Return type

asr.c2db.raman.Result

class asr.c2db.raman.Result(wavelength_w, amplitudes_vvwl, freqs_l)[source]
Parameters
  • wavelength_w (List[float]) –

  • amplitudes_vvwl (List[List[List[List[complex]]]]) –

  • freqs_l (List[float]) –

property amplitudes_vvwl: List[List[List[List[complex]]]]

Raman tensor [a.u.]

property freqs_l: List[float]

Phonon frequencies (the Gamma point) [1/cm]

property wavelength_w: List[float]

Laser excitation wavelength [nm]