Calculate quantumnumbers of the orbitals
Parameters: configuration (
SurfaceConfiguration) – The configuration to use for the calculation.
Returns: list with
[(i, l, m), ...]for all the orbitals, where i is site, and (l, m) are angular quantum numbers.
Return type: list of tuples
Evaluate on a molecule configuration
orbital_info = orbitalInfo(molecule_configuration)
- Get a list of quantum numbers \((i,l,m)\) for each basis orbital, where \(i\) is site index and \(l,m\) are solid harmonics angular momenta.
- The calculator assigned to the device must be density matrix-based for this function to perform successfully.