[CP2K:2835] how to output current density

Juerg Hutter hut... at pci.uzh.ch
Tue Sep 14 16:19:57 UTC 2010


there is currently only the calculation of the response current
density within the NMR code. To calculate the current
density you have to call the routine
and then use ga_gb_function=FUNC_ADBmDAB
in the call to

For a template see calculate_drho_elec



Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland

On Tue, 14 Sep 2010, Hanning Chen wrote:

> Dear CP2K community,
>  I am wondering if I can output the current density (Jx Jy Jz) in CP2K as
> defined in the following page:
>   http://en.wikipedia.org/wiki/Probability_current
>  Thanks.
> Hanning Chen
> Northwestern University
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