Re: [cclib-devel] cclib methods/calculations

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

The following have been added to SVN:

1) CSPA, which does a C-squared population analysis. calculate() does  
the analysis, and creates aoresults, atomresults, and atomcharges.  
Also has a partition() function that accepts a list of lists of  
atomic orbital indices. See the wiki for definitions.

2) MPA, which does Mulliken. Same as CSPA.

3) Density, which calculates the density matrix. calculate() creates  
the attribute density.

I've considered making an extra baseclass for CSPA and MPA since they  
are basically similar, but figured it might be silly for just those  
two. If another population analysis method is added (like Lowdin),  
perhaps we can create a PopAnalysis base class. Any comments?

I also thought about having an optional argument to the class  
definition (parer, indices=[], progress = None, logger, logfile) and  
getting rid of the partition function. In this case, the attributes  
after calculate() would be aoresults, atomresults, atomcharges, and  
fragresults. What do you think?

Is this implementation sufficient? If so, I'll start working on the  
Overlap population analysis, and then move onto the Mayer's bond order.

Adam