Re: [cclib-devel] Correlated electronic energies

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

Dear Karol,

I second that - thanks for the contributions.

I've been away for a few days, but will sort out wiki/svn access
today. Wiki Spam is a serious problem, and unfortunately the only way
we can deal with it is to prevent users from creating accounts.

Regarding the attribute name, how many more similar attributes do you
expect, and is it possible that several may be extracted at the same
time? That is, if you do an MP4 calculation, does this imply an MP2
calculation first of all, and would the user be interested in
extracting both? If the user is only interested in the highest
available correlated energy, a correlatedenergies attribute might be
better, which would be MP4 for an MP4 calculation, and MP2 for an MP2
calculation.

The alternative to a specific mp2energies attribute, would be
something like a dictionary of 'correlatedenergies' which would have
an entry for MP2 (if present), another for MP4 (if present), etc. Or
maybe not a dictionary, but a list of tuples, since MP4 is greater
than MP2. I'm not very keen on separate attributes for every single
possibility, but if you can describe some typical examples we can
discuss this...

> > Here goes for my first little contribution - just parsing total MP2
> > energies.
> > I'm attaching the diff files for the code that parses the MP2
> > energies, for
> > the GAMESS and GAUSSIAN parsers (don't have output files to the other
> > programs at hand right now). So, there are three files affected in
> > trunk/src/cclib/parser.
>
> > I'd add a test and attach output files, but it seems it would be more
> > efficient to "upgrade" the dvb_gopt tests with MP2 calculations
> > (the SCF
> > energies and other attributes will still be there). In any case,
> > I'm not too
> > sure about your testing policies, and this addition is pretty
> > straightforward
> > anyway.

We will need to add tests to ensure at least that the new attribute
has the correct size and shape.

> Do your "upgraded" dvb_gopt files give the same numbers for the SCF
> energies as our current dvb_gopt files? If so, I'm ok with committing
> them in place of our current ones. Noel, what do you think?

I think the diff should make this pretty clear. Having said that, I
haven't yet looked at them.

> >  I also included two minor things in these patches:
> > 1. Corrected and added some units to the LogFile class dosctring
Thanks!
> > 2. Added apparently missing 'if self.progress: self.progress.update
> > (nstep,
> > "Done")' at end of gamess parser.
>
> Noel's more experienced with the vibration-related attributes, so
> I'll let him make the call on whether to change the units like you
> suggest. I'm also under the impression that the SCF energies are
> hartrees, but again, I'll defer to Noel. See the attached diff.
The development wiki should tell the truth. It's at:

http://cclib.sourceforge.net/wiki/index.php/Development_parsed_data

The docstring is usually updated just before release, but of course
the sooner any mistakes are found, the better.

> The addition of the progress updater to GAMESS parser sounds good.
> GAMESS isn't something I use on a regular basis, so I haven't noticed
> it's progress missing. :-P
>
> Again, thanks for your contributions and I'm excited for you to be
> added to our list of developers.
Ditto :-)

Noel