Re: [cclib-devel] molpro parser

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

> > 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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