Re: [cclib-devel] etenergies

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

On Tuesday 06 of March 2007 10:46, Noel O'Boyle wrote:
> > > > On a related note, I'm in favor of parsing output in a way that makes
> > > > it clear what kind of calcualtion was done. In the case of
> > > > etenergies, the values can come from TD-HF, CI, or any other excited
> > > > state method - perhaps a string attribute such as "etmethod" could
> > > > label this . The same point for scfenergies, which can contain
> > > > energies from HF, DFT, or whatever, an "scfmethod" attribute mmight
> > > > be useful. Just an idea.
> > >
> > > I think you can guess I'm not really keen on this. 'implicit' vs.
> > > 'explicit' and so on. Can you think of a 'use case' where this has an
> > > advantage? If the result is always treated in the same way by a
> > > particular algorithm (e.g. convoluting the UV spectrum is the same no
> > > matter what the origin of the data), I think that specialising the
> > > data just makes things more difficult. I know that TD-DFT is much
> > > different than CI, but I'd be worried about going down that route in
> > > general. For example, isn't optimising in internal coordinates
> > > different than optimising in cartesian coordinates? OK, it's not so
> > > different as TD-DFT vs CI, so maybe you're right! :-)
> >
> > Yeah, optimizing in cartesian and internal coordinates is mathematically
> > equivalent, the result should be the same :)  but you're right, cclib
> > can't account for the "correctness" of the method used. As long as the
> > values are supposed to describe the same thing, we should treat it the
> > same way. If something specific for CI will be parsed, then there will be
> > a ci<somethinf> attribute.
>
> They call this duck-typing in Python; if it walks like a duck, and
> quacks like a duck, then it *is* a duck (or at least we can treat it
> like a duck).

Thought I might mention, that the Gaussian parser nicely parses CI jobs 
presently, at least the one test I uploaded so far.

Karol

-- 
written by Karol Langner
Wed Mar 14 21:27:23 CET 2007