[Octopus-devel] [Octopus-notify] [Octopus] #93: Strange code in the calculation of current

[Miguel Marques]

  Hi,

  This is probably my fault. I guess that when I introduced the function
states_calc_tau_jp_gn I made that mistake. It should be j, not st%j. In
 any case, I am not sure if calc_physical_current is used at all in
octopus...

  m.

Octopus wrote:
> #93: Strange code in the calculation of current
> --------------------+-------------------------------------------------------
>  Reporter:  xavier  |       Owner:  anonymous
>      Type:  defect  |      Status:  new      
>  Priority:  major   |   Milestone:  3.1      
> Component:  doc     |     Version:  trunk    
>  Keywords:          |  
> --------------------+-------------------------------------------------------
>  The function to calculate the current does soemthing strange, it receives
>  an argument j that it is untouched and the current is stored in st%j. It
>  is clear to me that this needs to be fixed, but I don't know what it is
>  the best way to do it.
> 
>  This is the code:
> 
>  {{{
>    ! ---------------------------------------------------------
>    subroutine calc_physical_current(gr, st, j)
>      type(grid_t),     intent(inout) :: gr
>      type(states_t),   intent(inout) :: st
>      FLOAT,            intent(out)   :: j(:,:,:)   ! j(NP, NDIM,
>  st%d%nspin)
> 
>      call push_sub('magnetic.calc_physical_current')
> 
>      ! Paramagnetic contribution to the physical current
>      call states_calc_tau_jp_gn(gr, st, jp=st%j)
> 
>      ! TODO
>      ! Diamagnetic contribution to the physical current
> 
>      call pop_sub()
>    end subroutine calc_physical_current
>  }}}
> 


-- 
Dr. Miguel A. L. Marques
marques at tddft.org

Laboratoire de Physique de la Matière Condensée et Nanostructures
(LPMCN) - Université Lyon I
Bâtiment Brillouin, Domaine scientifique de la DOUA
69622 Villeurbanne Cedex
Tel +33 (0)4 72448187
Fax +33 (0)4 72432648