Re: [cclib-devel] Some progress

[Noel O'B. <no...@ca...>]

On Mon, 2006-05-29 at 18:45 -0700, Adam Tenderholt wrote:
> > I'm currently working on the ADF problem. I think the solution  
> > might be yet
> > more keywords.
> >
> > You see, the problem is that we take the HOMO information from the  
> > section
> > which lists the energies of the all of the irreducible representations
> > together (and I cannot see any other decent option).
> 
> Sorry for not getting back last week. I was/am a bit busy.

> I just looked at this problem. What if we look for a line Symmetry:,  
> and if it's NOSYM, we set a flag to decide whether to get the homo  
> information from the Orbital Energies (per Irrep and Spin)? I can't  
> see why this wouldn't work, and it would keep us from requiring an  
> EPRINT option. If the flag is set, mosyms is,  by definition, just A  
> so we can create an appropriate sized list.

Hmmm...I see where you're coming from. I forgot that they would all be
A, so there's no need for the whole list...but aren't the evalues
printed there also? If so, we need the extra EPRINT info...

> > On a different note, we were discussed how to test the results. You  
> > may
> > want to compare your MPA results with the output from ADF, enabled  
> > by the
> > keywords described at:
> > http://www.scm.com/Doc/Doc2005.01/ADF/ADFUsersGuide/page164.html
> 
> I'll look into this. I don't have the time this week to work on  
> cclib, but we decided to push back the 0.5 release anyways, right?  
> Hopefully we can get it out mid-next week.

Don't worry about it - real life comes first :-)

By the way, I just got an answer back on the ADF SCF stuff - I'll put it
up on the wiki - it's more complicated than the manual says!

Regards,
 Noel