[gpaw-users] Charged setups

[Jens Jørgen Mortensen]

On 6/2/20 9:14 AM, Michael Walter via gpaw-users wrote:
> Dear all,
> 
> we are interested to implement charged setups.
> It is not clear to us, where to put this as there are two generators (in 
> generator.py and generator2.py). The tests are not decisive in this 
> respect either:
> 
> gpaw/tests$ grep 'from gpaw.atom.generator' */*.py
> corehole/test_h2o.py:from gpaw.atom.generator2 import generate
> gllb/test_ne.py:from gpaw.atom.generator import Generator
> gllb/test_ne_disc.py:from gpaw.atom.generator import Generator
> setups/lithium.py:from gpaw.atom.generator2 import generate
> zlow/test_lb94.py:from gpaw.atom.generator import Generator
> 
> Could someone clarify, please?

Add it to generator2.py.

I guess you have seen that one can already create setups with charged 
core-holes with generator2.

Out of curiosity, what are these charged setups for?

Jens Jørgen

> Best,
> Michael
> 
> -- 
> ------------------------------------------
> PD Dr Michael Walter
> Addresses:
> - Fraunhofer IWM, Wöhlerstrasse 11, D-79108 Freiburg i. Br., Germany
>    Tel.: +49 761 5142 296
> - FIT Freiburg Centre for Interactive Materials and Bioinspired 
> Technologies, Georges-Köhler-Allee 105, 79110 Freiburg, Germany
>    Tel: +49 761 203 95072
> email: Michael.Walter at fmf.uni-freiburg.de 
> <mailto:Michael.Walter at fmf.uni-freiburg.de>
> www: http://www.functional-nanosystems.uni-freiburg.de/People/PDWalter/group
> publications: http://scholar.google.com/citations?user=vlmryKEAAAAJ&hl=en
> 
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>