cclib-devel

[cclib-devel] unit consistency issue

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

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?

Cheers,
Karol

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

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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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

Re: [cclib-devel] unit consistency issue

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

On 06/11/2007, Karol Langner <kar...@kn...> wrote:
> 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.

OK - I'll look into it. I guess you're right.

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