[Wien] source code question : hamilt.F
Alessandro Mirone
mirone at esrf.fr
Tue Sep 5 00:04:10 CEST 2006
Dear Wien users and developpers,
I have studied almost every single line of lapw0 and lapw1.
In the following peace of code
!_COMPLEX HPANEL(J,IHELP) = X2* SPANEL(J,IHELP) + &
!_COMPLEX WARPIN(KZZ(1,J)-KZZ(1,I), &
!_COMPLEX KZZ(2,J)-KZZ(2,I), &
!_COMPLEX KZZ(3,J)-KZZ(3,I))
a contribution for H matrix element from wave J to wave I is calculated.
Therefore I was expecting WARPIN(K(I)-K(J)) to be used.
But that's not the case. Why?
What do I have wrong ?
Regards
Alessandro Mirone
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