md.data.RamanSpectrum

class md.data.RamanSpectrum(data: HDF5Loader, incident_frequency: float, temperature: float, polarizability_handle: str = 'polarizability', resolution: int = 4096, averaged: bool = False)[source]

Compute Raman spectra from a molecular dynamics HDF5 dataset. This class requires the polarizabilities to be present in the HDF5 dataset.

Parameters:

  • data (schnetpack.md.utils.HDF5Loader) – Loaded dataset.

  • incident_frequency (float) – laser frequency used for spectrum (in cm$^{-1}$). One typical value would be 19455.25 cm^-1 (514 nm)

  • temperature (float) – temperature used for spectrum (in K).

  • polarizability_handle (str, optional) – Identifier used for extracting polarizability data.

  • resolution (int, optional) – Resolution used when computing the spectrum. Indicates how many time lags are considered in the autocorrelation function is used.

  • averaged (bool) – compute rotationally averaged Raman spectrum.