[CP2K:2835] how to output current density

Juerg Hutter hut... at pci.uzh.ch
Tue Sep 14 18:19:57 CEST 2010


Hi

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
calculate_rho_elec
and then use ga_gb_function=FUNC_ADBmDAB
in the call to
collocate_pgf_product_rspace.

For a template see calculate_drho_elec

regards

Juerg

----------------------------------------------------------
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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