Re: [cclib-devel] molpro parser

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

Sorry - I should have pointed you to the development pages on the wiki. The
"parsed data" you edited was information on the release. I've made the
necessary changes. The correct page is linked to from the "Development" link
in the side-bar on the wiki.

There's a couple of other things I was wondering about: (I know this is
being pedantic, but we want to get all of this straight from the start,
before we have 6 parsers doing slightly different things)
(1) Is mass-weighted better than the alternative (mass-unweighted or
something)? I know we can compute one from the other (at least, I hope so!),
but which one should we extract?
(2) What about geometry optimisations? Are we only going to extract the
hessian from a frequency calculation?
(3) What are the dimensions of the hessian? Can you discuss this some more
on
http://cclib.sourceforge.net/wiki/index.php?title=Hessian&action=edit

Regards,
  Noel

On 25/09/06, Noel O'Boyle <bao...@gm...> wrote:
>
>
> > Could you update the wiki with information on the hessian, so that we
> > can
> > > add it to the other parsers. We will also (at some point) need to
> > write a
> > > unit test (similar to testgbasis.py) for the hessian, so that all of
> > the
> > > parsers agree.
> >
> > For the hessian only the lower triangle part is stored so one would need
> > an LowerTriangleArrayToMatrix function i.e.:  [a11, a12, a22, a13,...,
> > ann] to
> > corresponding Matrix, so one can effectively work with. I will probably
> > put it in units.py (it is already written).
>
>
> It's up to you. I usually just fill in a full matrix as I read the data,
> e.g. data[i,j] = data[j,i] = myfloat
>
> For the Wiki I have to put for the hessian as array of rank 1, as it is
> > sometimes easier to work with.
>
>
> Wouldn't it be better as a rank 2 array. If you need to flatten it for
> convenience, you can just use myarray.flat().
>
> Mehdi
> >
> >
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