Re: [cclib-devel] MP2 calculations

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

On Wednesday 24 of January 2007 12:34, Noel O'Boyle wrote:
> Dear all,
>
> I'm about to upload 8 files for Gaussian: water_MPx.com/log, where x is
> 2,3,4,5.
>
> Each MP3 file also contains information on MP2 results. Each MP4 file,
> also contains info on MP2 and MP3 results, and so on.
>
> As Karol has already done, MP2 info is indicted by the word EUMP2. MP3
> info is indicated by the word EUMP3.
>
> MP4 calcs can be at various levels - I suggest we just extract the
> figure for the highest level. The log file contains something like:
>
> MP4(T)=     -.55601167D-04
> E3=         -.10847902D-01      EUMP3=         -.75014575395D+02
> E4(DQ)=     -.32068082D-02      UMP4(DQ)=      -.75017782203D+02
> E4(SDQ)=    -.33238377D-02      UMP4(SDQ)=     -.75017899233D+02
> E4(SDTQ)=   -.33794389D-02      UMP4(SDTQ)=    -.75017954834D+02
>
> In this case, we would extract the UMP4(SDTQ) figure. In general, we
> just extract the final figure in this block (which may alternatively
> be UMP4(DQ) or UMP4(SDQ)).
>
> MP5 calculations are simpler...we just extract the figure from:
>
> DEMP5 =  -0.11048812312D-02 MP5 =  -0.75017172926D+02
>
> How does this sound? We can stick the appropriate values into
> mp2energies, etc. as proposed by Karol. The only drawback is that a
> user who wants the most accurate figure will need to check for the
> presence/absence of mp5energies, mp4energies, etc.
>
> Regards,
>     Noel

This is a situation, where having a general "energies" (or "molenergies" or 
"totalenergies")  dictionary attribute would be useful - it could hold HF, 
MP2, MP3, and other energies. The attribute "scfenergies" could be kept as a 
reference to energies["SCF"], though. There are a bunch of other energies 
that could be contained here in the future, too, correlated energies (coupled 
cluster), or from parametrized hamiltonians (AM1, ...).

Even if a general attribute like this turned out clumsy for the user, I think 
it could be usefull in other parts of cclib code. I'm just not sure if a 
dictionary is the best way to go?

Karol

-- 
written by Karol Langner
Wed Jan 24 15:18:43 CET 2007