Re: [cclib-devel] unit consistency issue

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

On 06/11/2007, Karol Langner <kar...@kn...> wrote:
> I want to raise a consistency issue,
>
>  Most energy-related attributes are parsed in eV (scfenergies, mpenergies,
> etc.). The numbers in scftargets and scfvalues, however, are parsed without
> conversion. Is this intentional or unnoticed?

For me, the only requirement is that the same units are used for
scftargets and scfvalues - in fact, the units are different for
different elements of scftargets. As far as I know, this attribute is
only useful for monitoring progress. Different programs have different
ways of measuring convergence; typically delta energy and delta
matrix. Although we can change the units of delta energy if you wish,
I don't know who is going to be accessing them apart from GaussSum.

> Cheers,
> Karol
>
> --
> written by Karol Langner
> Mon Nov  5 23:21:14 EST 2007
>
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