Re: [cclib-devel] three things

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

On Mon, 2006-04-24 at 08:22 -0700, Adam Tenderholt wrote:
> > ADF seems to do things differently, so I guess we should too. I had  
> > the
> > same impression that ADF likes fragments. Since we really, in the end,
> > want to calculate Mulliken pops, etc. for fragments ourselves, you're
> > probably right that we should run with ADF on this. In terms of
> > standardising across different parsers, we may wish to move to a
> > different naming scheme, i.e. not 'ao', for the fragment-based  
> > orbitals
> > ('fo'?) that we are going to use in ADF, or it will be misleading to
> > users.
> 
> Calling them fonames makes sense to me. If the SFOs are actual atomic  
> orbitals (ie. no user-defined fragments and no symmetry), should we  
> try to make sure they are called aonames? Perhaps we can have set a  
> flag during parsing, and if it passes parsing everything, we can  
> simply set aonames equal to fonames. Or should there be no aonames in  
> ADF?

Sounds like a good idea. Will you write something along these lines
under aonames and fonames on the wiki, e.g. "ADF specific info"?

On an unrelated note, the geo-opt files don't seem to contain scf
convergence info except at the very end of the file. I'm not sure
whether I should parse this, or try to find out whether there's some
keyword that will cause scf convergence info to be printed in the main
body of the file.

> Adam
> 
> 
> 
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