[gpaw-users] PAW calculator object

[Ask Hjorth Larsen]

Hi,

Am Mo., 24. Dez. 2018 um 14:27 Uhr schrieb Punit Kumar via gpaw-users
<gpaw-users at listserv.fysik.dtu.dk>:
>
> Hello gpaw users
> I have a little query regarding the spin parameter which is implemented in most of the functions of PAW calculator object. For example in get_homo_lumo(spin=None). What does this spin equals to None means? And what are the possible values of this spin?

I updated the docstring as follows:

+        """Return HOMO and LUMO eigenvalues.
+
+        By default, return the true HOMO-LUMO eigenvalues (spin=None).
+
+        If spin is 0 or 1, return HOMO-LUMO eigenvalues taken among
+        only those states with the given spin."""

Best regards
Ask

>
> Regards
> Punit
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