[ase-users] set_charges

[Jens Jørgen Mortensen]

On Thu, 2008-09-18 at 16:16 +0200, Carsten Rostgaard wrote:
> It is probably a bug. In the docstring, it says:
> "
> charges: list of float
>        Atomic charges.
> "
> 
> but when it allocates the array, it allocates an integer array.

Thanks for findind this bug - it's fixed now:
 
 https://trac.fysik.dtu.dk/projects/ase/changeset/550

> I have no idea what this atomic attribute does though! There is no 
> explanation. I am pretty sure this atomic attribute is completely 
> ignored by most calculators (e.g. in GPAW).
> 
> If you wan't to do a calculation on a charged system in GPAW, you can 
> give the calculator a keword "charge=??" which can be any floating point 
> number.

In the future, GPAW should use the atomic charges when it sets up the
initial density:

 https://trac.fysik.dtu.dk/projects/gpaw/ticket/48

> Hope it helps,
> Carsten
> 
> 
> Pekka Koskinen wrote:
> > Hi,
> >
> > atoms.set_charges appears to transform numbers to integers. Is that 
> > intentional?
> >
> > Cheers,
> > Pekka
> >
> > -- 
> > Pekka Koskinen
> > NanoScience Center
> > University of Jyväskylä
> > work/työ: +358 (0)14 260 4717
> > handy/matkap.:+358 (0)40 356 4460
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