[CP2K:2841] how to output current density

Juerg Hutter hut... at pci.uzh.ch
Wed Sep 15 09:41:48 CEST 2010


Hi

the routines work for real density matrices. You have to
be carefull with symmetry, is your density matrix non-symmetric?
If you have a complex density matrix you have to decompose
it yourself and pass the appropriate part to the routine
in order to get the real/imaginary part of the current
back.

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 Wed, 15 Sep 2010, Hanning Chen wrote:

> 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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