kliff.transforms.configuration_transforms.utils

kliff.transforms.configuration_transforms.utils.get_bs_size(twojmax, diagonal)

Return the size of bispectrum descriptor.

Parameters:

• twojmax (int) – 2x Maximum angular momentum for bispectrum.

• diagonal (int) – 0, 1, 2, or 3. 0: full, 1: lower triangle, 2: diagonal, 3: upper triangle.

Return type:

int

kliff.transforms.configuration_transforms.utils.get_soap_size(nmax, lmax, n_species)

Return the size of SOAP descriptor.

Parameters:

• nmax (int) – Maximum radial quantum number.

• lmax (int) – Maximum angular momentum.

• n_species (int) – Number of species.

Return type:

int