[gpaw-users] Get all electron wavefunction

[Torsten Hahn]

Am 21.06.2013 um 09:20 schrieb Jens Jørgen Mortensen <jensj at fysik.dtu.dk>:

> Den 19-06-2013 14:52, Torsten Hahn skrev:
>> Dear all,
>> 
>> gpaw has the possibility to extract n the all electron density by
>> 
>> n = calc.get_all_electron_density(gridrefinement=2)
>> 
>> Is there a way to get access to the all-electron wave functions as well ?
> 
> No, that hasn't been implemented.  I can guide you in the right 
> direction if you would like to try to implement it.
> 
> Jens Jørgen

That would be very helpful. I will try the implementation …

Torsten Hahn.