On Dec 19, 2010, at 14:43 , sama at ns.dcci.unipi.it wrote:

> el_ph_mat is the coupling with respect to the displacement patterns  
> used
> in the dynamical matrix generation?
> In this case, in order to obtain the coupling with respect to the  
> phonon
> mode, it is sufficient to perform the following operation (do  
> cycles are
> implicit):
>
> 1.     g1(ik,ii,jj)=conjg(el_ph_mat(jbnd,ibnd,ik,ii))* &
>                       el_ph_mat(jbnd,ibnd,ik,jj)
>
> 2.     g2(ik,ll) = g2(ik,ll) + DBLE(conjg(dyn(mu,ll)) * &
>                    g1(ik,mu,vu) * dyn(vu,ll))

I think so (no warranty). This is how variable "gam" is calculated

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222




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