[Wien] [WIEN]A question on Procedure of Optical calculation

[Jun Jiang]

Well, but as far asI have found, O(i) stands for 'simple momentum matrix
elements'.Then,
I take it for grant that (O(i))* O(j) the diagnal (if i = j) and off-diagnal
(if i != j) components.

So I Wonder eagerly that why it is necessary including the body below
          o2(1)=o2(1)+o1(1)*conjg(o1(1))
          o2(2)=o2(2)+o1(2)*conjg(o1(2))
          o2(3)=o2(3)+o1(3)*conjg(o1(3))
        if (det(l).LT.0) then
          o2(4)=o2(4)+conjg(o1(2))*o1(1)
          o2(5)=o2(5)+conjg(o1(3))*o1(1)
          o2(6)=o2(6)+conjg(o1(3))*o1(2)
                         else
          o2(4)=o2(4)+o1(2)*conjg(o1(1))
          o2(5)=o2(5)+o1(3)*conjg(o1(1))
          o2(6)=o2(6)+o1(3)*conjg(o1(2))
        end if
 in the cycle signed by 772?In another word,What is its meaning from
Physics?
Anyway, Thank you very much!


2007/3/15, Laurence Marks <L-marks at northwestern.edu>:
>
> Many parts of the Wien2k code have been written for clarity rather
> than speed; without knowing this part exactly this is probably the
> case because it is not a speed-critical part of the code.
>
> --
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2220 N Campus Drive
> Northwestern University
> Evanston, IL 60208, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> email: L-marks at northwestern dot edu
> Web: www.numis.northwestern.edu
> EMM2007 http://ns.crys.ras.ru/EMMM07/
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20070315/17479da1/attachment.html