Re: [cclib-devel] ADF output error again

[Adam T. <a-t...@st...>]

> 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?

> 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.

Adam