exatomic.nwchem.basis module

Basis Set Support

Specific functions for NWChem basis set support.

exatomic.nwchem.basis.cartesian_ordering_function(l)[source]: Generates an array of coordinates corresponding to powers of x, y, and z in a set of linearly dependent cartesian basis functions, representative of spin angular momentum values for a given orbital angular momentum.

exatomic.nwchem.basis.spherical_ordering_function(l)[source]: Generates an array of spin angular momentum values corresponding to a given orbital angular momentum.