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

[Noel O'B. <bao...@gm...>]

'd' it is so. This means that all Numeric arrays containing floats
should be explicitly initialised to 'd'.

I'll grep the parsers for any instances of implicit initialisation, or
use of 'f'.

On 18/02/07, Adam Tenderholt <a-t...@st...> wrote:
> > 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
>
>