Re: [cclib-devel] molpro parser

[<meh...@ch...>]

On Mon, Sep 25, 2006 at 01:55:19PM +0100, Noel O'Boyle wrote:
> I've see you've just imported the Molpro parser and associated data. That's
> great.

I'm guilty

> I've added it to testGeoOpt. I'm about to change one thing: "au_to_cm-1"
> should be "hartree_to_cm-1", I think, to be consistent with the other
> conversions.

that's ok 


> 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).

For the Wiki I have to put for the hessian as array of rank 1, as it is
sometimes easier to work with.

Mehdi