Re: [cclib-devel] unit consistency issue

[Karol L. <kar...@kn...>]

On Tuesday 06 November 2007 04:28, Noel O'Boyle wrote:
> 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.

I was just thinking that if someone took the energy change criteria of 
scftargets to be in eV they could be very surprised. I have no reason to add 
the conversion.

Karol

-- 
written by Karol Langner
Tue Nov  6 10:21:47 EST 2007