Re: [cclib-devel] ADF output error again

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

On Tuesday 20 of March 2007 22:29, Adam Tenderholt wrote:
> > OK, I see that now, but don't know how to fix it. I did just submit
> > a little
> > fix for the code that parses mocoeff, although I'm not sure I relly
> > fixed
> > anything (looks nicer, though).
>
> Nor do I. I'm a bit busy right now, but I'll keep it in the back of
> my mind and hopefully think of a fix soon.
>
> Adam

I have an idea. There is a "SYMMETRY, ELECTRONS" section in the output, in two 
places - the second one is after building the fragments or something(?). 
Anyways, it looks like this the second time around for Nuno's "Au2.out":

=====================================
 S Y M M E T R Y ,   E L E C T R O N S
 =====================================
  
 Symmetry: D(LIN)

 Irreducible Representations, including subspecies
 -------------------------------------------------
 SIGMA.g
 SIGMA.u
 PI.g:x  PI.g:y
 PI.u:x  PI.u:y
 DELTA.g:x2-y2  DELTA.g:xy
 DELTA.u:x2-y2  DELTA.u:xy
 PHI.g:x3-3xy2  PHI.g:3x2y-y3
 PHI.u:x3-3xy2  PHI.u:3x2y-y3

...which should work nicely for counting the number of irreducible 
representations, I think.

I don't think I understand where the mocoeffs are read in for ADF, though..... 
the attribute, together with mosyms, is parsed when "Orbital Energies, all 
Irreps" is found on some line - and this, again, happens twice. As it turns 
out, the second one is not parsed (there's an 'and not hasattr(self, 
"mosyms")' addition to the parsing condition. Is this correct? I wonder, 
because these energies are different, and the MO coefficients are printed 
only once, after the second MO energies output. This is all because I'm not 
oriented much with ADF.

Karol

-- 
written by Karol Langner
Tue Mar 20 22:45:10 CET 2007