orbitalInfo

orbitalInfo(configuration)

Calculate quantumnumbers of the orbitals

Parameters:configuration (MoleculeConfiguration | BulkConfiguration | DeviceConfiguration | 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

Usage Examples

Evaluate on a molecule configuration

orbital_info = orbitalInfo(molecule_configuration)

Notes

  • 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.