Function `adas.xxorbs`

def xxorbs(n=8, usej=False, return_maxocc=False, return_lvalue=False)

Returns an array of the orbital specifications, i.e. 1s, 2s, 2p, 3s, 3p, 3d …

Parameters

n : int: Maximum n-shell for orbitals. The default is 8 but up to n=16 is allowed.
usej : bool: Include j as valid which is non-standard.
return_maxo : bool: If True also return the maximum occupation number.
return_lvalue : bool: If True also return the numerical value of l.

Returns

orbs : str, list: Orbital names.
maxocc : int, list: Maximum occupation number of orbital. Only provided if return_maxocc=True.

Notes

This function calls xxlvals which relies on hard coded orbital angular momentum specifications as given by chapter V of Condon and Shortley. See its docstring for how to use the usej parameter.

Version History

Martin O'Mullane, 10-08-2022
- First version
Martin O'Mullane, 27-08-2022
- Add return_lvalue option.

Example

>>> import adas as adas
>>> adas.xxorbs(n=3)
['1s', '2s', '2p', '3s', '3p', '3d']
>>> orb_s, max_o = adas.xxorbs(n=3, return_maxocc=True)
>>> max_o
[2, 2, 6, 2, 6, 10]