[Smeagol-discuss] A question on hslk subroutine

[Ivan Rungger]

Dear Hai-Ping,

  since the transport is along the z-direction, the Brillouin zone
sampling goes only over the x-y plane. Therefore one only needs 1
k-point along the z-direction. The value of the k_z component is
irrelevant, and that is the reason why the 3rd component of the vector
kpoint is not used.

Cheers,
 
Ivan

lan haiping wrote:
> Dear All:
>
>   I just explored some subroutines of smeagol package, and have a
> question on hslk subroutine which handles on Leads'
> hamiltonian and overlap matrices .
>   I wonder about the manipulation on sparse form matrices to normal
> forms in hslk subroutine. In this subroutine  kxij is expressed
> as
>              *kxij = kpoint(1)*xij(1,ind) +
>      .             kpoint(2)*xij(2,ind)
> C     .            + kpoint(3)*xij(3,ind)*
>   I donot know why we do comment out 3rd component of <k,xij> , while
> kxij in diagon subroutine is just the sum of these three components .
> Would anyone explain the difference ?
>
> Best
>
> -- 
> Hai-Ping Lan
> Department of Electronics ,
> Peking University , Bejing, 100871
> lanhaiping at gmail.com <mailto:lanhaiping at gmail.com>, hplan at pku.edu.cn
> <mailto:hplan at pku.edu.cn>
> ------------------------------------------------------------------------
>
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-- 
=================================================
Ivan Rungger,

School of Physics and CRANN,  
Trinity College Dublin,  
Dublin 2,  IRELAND  
Phone: +353-1-8968454  
Email: runggeri at tcd.ie
=================================================