md.data.VibrationalSpectrum

class md.data.VibrationalSpectrum(data: ~schnetpack.md.data.hdf5_data.HDF5Loader, resolution: int = 4096, window: callable = <function cosine_sq_window>)[source]

Base class for computing vibrational spectra from HDF5 datasets using autocorrelation functions and fast fourier transforms.

Parameters:

data (schnetpack.md.utils.HDF5Loader) – Loaded dataset.
resolution (int) – Resolution used when computing the spectrum. Indicates how many time lags are considered in the autocorrelation function is used.
window (function, optional) – Window function used for computing the spectrum.