xnn.gnn.featurizers.cartesian.lxlylz_list#

xnn.gnn.featurizers.cartesian.lxlylz_list(l_max)[source]#

Enumerate the Cartesian angular momentum triples up to l_max.

Parameters:

l_max (int) – Maximum total angular momentum l = lx + ly + lz.

Returns:

All (lx, ly, lz) triples, grouped contiguously by total l in ascending order (the CACE convention); (0, 0, 0) comes first. The length is (l_max+1)(l_max+2)(l_max+3)/6.

Return type:

list of tuple of int