Re: [cclib-devel] Molden format input parser

[Karol L. <kar...@gm...>]

Hi Mirko,

The short answer is: we don't handle the spherical/Cartesian distinction.
There are some ideas to do this to some extend or detect which is the case,
but we haven't acted on it yet.

Your plan sounds fine. Please let us know if you need any help from the
cclib side.

- Karol


On Fri, Oct 28, 2016 at 4:19 AM, Mirko Scholz <sc...@ch...>
wrote:

> Hello Karol.
>
> One thing that is not entirely clear to me.  How do you handle
> spherical/Cartesian
> basis functions?  The unit tests seem to specify which program packet uses
> spherical functions.  PyQante only uses Cartesians.
>
> I am still working to fully understand cclib.method.volume.electrondensity
> so
> I would wait with the pull request until I've actually generated density
> from the MOLDEN files.  Ok?
>
> Mirko
>