Re: [cclib-devel] ADF output error again

[Karol L. <kar...@kn...>]

On Wednesday 28 of March 2007 02:12, Adam Tenderholt wrote:
> > I commited a revision that parses the irrep subspecies from the
> > output and
> > stores them in a list called 'irreps' (each element one irrep). I
> > also added
> > a tweak for normalisedegenerates() and the part that parses
> > mocoeffs and
> > mosyms (only restricted variant now), so that any set of subspecies
> > is used
> > for repeating the parsed energies. A dict is created before that to
> > add to
> > mosyms, which is passed to normalisedegenerates()  as a optional
> > argument.
> > All the tests still pass, but if I broke something don't hesitate
> > to revert
> > this, since I'm not into ADF too much yet.
>
> Do you know what the problem with parsing the Frags_NiCO4_orig.out
> file was before you made this commit?

No, I don't. Up to now, I've only looked at Au2.out. The error printed 
suggests that it has something to do with symemtry labels?:

 File 
"/home/langner/apps/python/lib/python2.5/site-packages/cclib/parser/adfparser.py", 
line 664, in extract
    aolist = symlist[sym][spin]
KeyError: 'SIGMA'


> > However, after these changes the jobs we have trouble with still
> > don't get
> > parsed. Notice that the number of SFOs in each irrep listed in the
> > table with
> > MO coefficients is not the same as that given in the section
> > describing the
> > SFOs (for example, 42 versus 16 for SIGMA.g in 'Au2.out'). I think
> > this is
> > the heart of the problem, at least  in this case, and I don't
> > understand it.
>
>  From what I understand from the manual, ADF handles
> orthogonalization of valence orbitals with frozen core orbitals with
> a set of Core Functions (which are distinct from the core orbitals).
> If you look at the overlap matrix for the SIGMA symmetry basis
> function, you see that it only uses 27-42. Normally these aren't
> included in the output file, but there was a keyword specified to
> include them. I'm re-running the file without it to see if it fixes
> the parse error.

I had no idea about this.

-- 
written by Karol Langner
Wed Mar 28 11:09:06 CEST 2007