Re: [cclib-devel] Jaguar parser errors

[Noel O'B. <bao...@gm...>]

On 21/02/07, Adam Tenderholt <a-t...@st...> wrote:
> > The last one, the test for moenergies for Jaguar 6.5, was failing
> > becuase not
> > all the virtual orbitals are printed for dvb_sp_un. In order to
> > print all of
> > them, "ipvirt=-1" needs to be in the input file (as in the input
> > files for
> > the other Jaguar versions).
>
> I think we should try to handle the cases when not all of the virtual
> orbitals are printed. Most population analyses can be done on
> individual MOs, and for a large system, it's not always practical to
> print information about every virtual orbital. (Plus my Jaguar-using
> labmates claim that on big systems the job will crash because it's
> trying to write a swap file larger than 2 GB.)

The other tests weren't possible to pass since the files did not
contain the necessary attributes to test against. I've changed this
one so that it tests against the contents of the input file. That is,
it verifies that there are alpha moenergies for homos[0]+11 orbitals,
and beta moenergies for homos[1]+11 orbitals. Bearing in mind that
homos does *not* contain the number of occupied orbitals, but rather
is a lookup index, this means that there is information on 10 virtual
orbitals, which is in agreement (I hope) with what we expect.