structuretoolkit.analyse.snap.get_per_atom_quad

structuretoolkit.analyse.snap.get_per_atom_quad(linear_per_atom: ndarray) → ndarray

Calculate quadratic per-atom SNAP descriptors from the linear SNAP descriptors, by multiplying the individual components of the SNAP descriptors.

Parameters:

linear_per_atom (np.ndarray) – Numpy array of the linear per atom SNAP descriptors

Returns:

Numpy array of the quadratic per atom SNAP descriptors

Return type:

np.ndarray