the degeneracy of CH4 molecular orbital

[bubble]

Hi,
I have a question. Now I want to get the degeneracy of a molecule. Using CH4 as an example (ATK 2017 version), I calculated its molecular energy spectrum. The input py file is in the attachment. But after calculation in the log file there exits a mistake, i.e., '  'float' object has no attribute '__getitem__'.

According to the manual, the return type of degeneracy() in keyword MolecularEnergySpectrum is list of float. Whether the notation degen[0]【i】 that I used in the script is wrong? If so, however, I found the notation of 'occupation()' (the return type of which is also list of float) can give correct results in the log file. In addition, if I change the notation degen[0]【i】 to degen, the result is also correct.

Thank you for your reply.

[Ulrik G. Vej-Hansen]

Hm, it seems that degen is actually just a float, not a list. I think it is a bug, I will investigate some more and get back to you.

[Ulrik G. Vej-Hansen]

We have investigated further, and it is actually the manual page that is incorrect. The degeneracy is actually just the general spin degeneracy based on whether your calculation is unpolarized, spin-polarized or noncollinear. We will update the manual page, but it might be a few days before it is on-line.