[CP2K:2837] how to output current density

Hanning Chen chenh... at gmail.com
Wed Sep 15 08:28:24 CEST 2010


Juerg,

  Using calculate_drho_elec as the template, I ought to change the parameter
of ga_gb_function from "FUNC_DABpADB" to "FUNC_ADBmDAB" as you suggested.
Then, what I am supposed to get is the real part of the following
expression:

                                                      (phi*) x gradient(phi)
- (gradient(phi))* x (phi)

instead of the imaginary part that I really need.

I guess there should exist an easy way to access the imaginary part of the
product, but the output pw_grid seems to have the real part only....

  Thanks for your kind help.

Hanning


On Tue, Sep 14, 2010 at 12:38 PM, Hanning Chen <chenh... at gmail.com>wrote:

> 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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>
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