raman_spectrum

dqc.raman_spectrum(qc: dqc.qccalc.base_qccalc.BaseQCCalc, freq_unit: Optional[str] = 'cm^-1', ints_unit: Optional[str] = 'angst^4/amu') → Tuple[torch.Tensor, torch.Tensor][source]

Calculates the frequency, static Raman intensity spectra, and depolarization ratio. Like IR spectrum, this method only returns parts where the frequency is positive.

Parameters

  • qc (BaseQCCalc) – The qc calc object that has been executed.

  • freq_unit (str or None) – The returned unit for the frequency. If None, returns in atomic unit.

  • ints_unit (str or None) – The returned unit for the Raman intensity. If None, returns in atomic unit.

Returns

Tuple of tensors where the first tensor is the frequency in the given unit with shape (nfreqs,) sorted from the largest to smallest, and the second tensor is the IR intensity with the same order as the frequency.

Return type

Tuple[torch.Tensor, torch.Tensor]