Re: [cclib-devel] three things

[Adam T. <a-t...@st...>]

> 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?

Adam