[CP2K:2837] how to output current density

Hanning Chen chenh... at gmail.com
Tue Sep 14 19:38:59 CEST 2010


Juerg,

  Awesome. Your comments make my life much easier.

  Thanks.

Hanning


On Tue, Sep 14, 2010 at 11:19 AM, Juerg Hutter <hut... at pci.uzh.ch> wrote:

> 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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