Re: [cclib-devel] ADF output error again

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

> I agree that this is probably the right thing to do, it's just
> harder. ;-) And I still think we need to write unittests that make
> sure it doesn't break the "normal" cases without us knowing for sure.
> I'll try to get to it this afternoon, but as we all know, research
> takes priority...

I've just committed a change that fixes the CF bug. It basically  
stores the starting index of non-CF functions (ie. the SFOs) for each  
symmetry. When parsing the mocoeffs, it makes sure the SFO index is  
greater than or equal to this starting index. The regression tests  
still parse, and it *shouldn't* screw up the values of mocoeffs for  
these tests, but I haven't looked into it.

> There is currently a file in the ADF2004.01 directory called Au2-
> fixed.adfout.gz which doesn't print the CF coeffs. It's a different
> version of ADF (2004 vs 2006), but as near as I can tell, everything
> is the same.

I looked at these files a bit closer and it turns out that they have  
a different number of basis functions. I'll try to get comparable  
calculations up in the next day or so.

Adam