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

[Lorenzo Paulatto]

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

-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
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