[CP2K:2842] how to output current density

Hanning Chen chenh... at gmail.com
Wed Sep 15 22:33:45 CEST 2010


Juerg,

  My density matrix is anti-symmetric (i.e., M_ij and M_ji are conjugate to
each other) instead of symmetric because it is under an external
perturbation. It turns out that what I really need is

   Summation_Over_n_m { (Rn * Im - Rm * In) * (phi_m) * (gradient(phi_n)) }

 where Rn, Rm, In and Im are the Real and Imaginary parts of the orbital
coefficients for the basis functions of phi_m and phi_n. Note that Rn, Rm,
In and Im are all real numbers now.

 How should I set up the parameters for the subroutine
"collocate_pgf_product_rspace" ?

  Thanks.

Hanning




On Wed, Sep 15, 2010 at 2:41 AM, Juerg Hutter <hut... at pci.uzh.ch> wrote:

> 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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