Printout of spin #575
Description
There's an issue with the printout of the spin in the "Calculation Setup" section. Regardless of the specified value of --uhf, 0.0 is always printed. Also, sometimes the uhf value is silently ignored. It's a bit difficult to follow in the code, but my guess is that the printout is done before wfn%nopen is set.
I ran a test case with the naphthalene cation and GFN2, input and output is attached. I modified the source code to write out the values of set%nalphabeta and chk%wfn%nopen at the end of the run. These are the results:
| uhf | nalphabeta | open | printed spin |
|---|---|---|---|
| 0 | 0 | 1 | 0.0 |
| 1 | 1 | 2 | 0.0 |
| 2 | 2 | 2 | 0.0 |
| 3 | 3 | 3 | 0.0 |
However, the energies are unchanged for uhf 0-2, as would maybe (?) be expected. Maybe it would be better for the program to stop for unreasonable combinations of charge and unpaired electrons.