[ase-users] set_charges

[Carsten Rostgaard]

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.

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.

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