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

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

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?

On 17/02/07, Adam Tenderholt <a-t...@st...> wrote:
> It appears that there are problems with typecodes in the CDA method.
> The donations and fooverlaps arrays are of type 'f' (4 bytes) while
> the mocoeffs is of type 'd' (8 bytes). What should be changed? Keep
> in mind that mocoeffs here are in the fragment MO basis, so doesn't
> necessarily reflect those of parser mocoeffs (although we should be
> careful so that MPA/CSPA can still be performed in the fragment MO
> basis).
>
> Adam
>
>