[gpaw-users] Get all electron wavefunction

[Jens Jørgen Mortensen]

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

>
> Best regards,
> Torsten.
>
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