Re: [cclib-devel] CDA/Numeric bug (was Moving towards release)

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

> To make things easier, we should probably just use the same type for
> all float arrays in cclib. I'd tend to go with 'd' to avoid having to
> figure out whether 'f' would truncate some of our data, but this is
> probably overkill. Any thoughts?

I'm guessing going to 'd' won't be a problem. If we assume that  
mocoeffs[0] is a monster 1024 x 1024 matrix which is most likely on  
the high end, that's only 8 MB of memory. Double that for a spin  
unrestricted calc and add aooverlaps gives us 24 MB. Add in a  
population analysis, and we're still only approaching 50 MB. A bit  
high, although an extreme case, but still reasonable I think...

Adam