[Pw_forum] D3 code (from the PHonon package) output

[Éric Germaneau]

Thank you Lorenzo for your help.

On 07/22/2014 03:40 PM, Lorenzo Paulatto wrote:
>
> Actually, there is an obvious mistake in what I wrote, this should be
> better:
>
> USE vlocal,               ONLY : vloc
> ! vloc must be initialized, this happens in init_vloc, called by hinit0
> and plenty other places
> ...
> allocate  (d3vloc( dfftp%nnr))
> do na_i = npert_i, npert_f
>      na = (na_i - 1) / 3 + 1
>      icart = na_i - 3 * (na - 1)
>      do jcart = 1, 3
>         na_j = 3 * (na - 1) + jcart
>         do kcart = 1, 3
>            na_k = 3 * (na - 1) + kcart
>            do ng = 1, ngm
>               gtau = tpi * (g (1, ng) * tau (1, na) + g (2, ng) * tau (2,
> na) + g (3, ng) * tau (3, na) )
>               fac = vloc (igtongl (ng), ityp (na) ) * tpiba**3 * omega
> *exp ((0.d0,1.d0)*gtau)
>               d3vloc (nl(ng),na_i, na_j, na_k) = fac * g (icart, ng) * g
> (jcart, ng) * g (kcart, ng)
>            enddo
>           CALL invfft ('Dense', d3vloc, dfftp)
>         enddo
>      enddo
> enddo
>
>
> cheers
>

-- 
Éric Germaneau (艾海克), Specialist
Center for High Performance Computing
Shanghai Jiao Tong University
Room 205 Network Center, 800 Dongchuan Road, Shanghai 200240 China
M:germaneau at sjtu.edu.cn P:+86-136-4161-6480 W:http://hpc.sjtu.edu.cn
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