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.