[Pw_forum] gk_sort igk(ig) versus igk_k(ig, ik) possible bug in old versions of wfck2r.f90?

[Stefano de Gironcoli]

What is passed is the address of the first element of the array. The routine expects a vector and will take three elements starting from there which is correct

stefano 
(sent from my phone)

> On 2 Mar 2017, at 12:46, aritz leonardo <aritz.leonardo at ehu.eus> wrote:
> 
> Dear all,
> 
> I have just successfully installed qe-6.0 and I realized this version, the k+G to G correspondence has changed. The old igk(ig) has been changed for igk_k.
> My question is regarding the program "wfck2r.f90" of the PP section which transforms the wave-function from k-space to r.
> **************** wfck2r.f90 from  qe-5.3.0 (and previous versions) reads:
>   DO ik = 1,nks
>      !
>      !    prepare the indices of this k point
>      !
>      CALL gk_sort (xk (1, ik), ngm, g, ecutwfc / tpiba2, npw, &
>           igk, g2kin)
>      
>      CALL davcio (evc, 2*nwordwfc, iunwfc, ik, - 1)
> 
>      do ibnd=1,nbnd 
>      !
>      ! I perform fourier transform
>      !
>         evc_r = cmplx(0.d0, 0.d0)     
>         do ig = 1, npw
>            evc_r (nls (igk (ig) ),1 ) = evc (ig,ibnd)
>         enddo
>         CALL invfft ('Wave', evc_r(:,1), dffts)
> 
> ********************************************************************
> 
> Shouldn't one pass  to gk_sort the hole k point instead of the first coordinate? i.e. xk(:,ik) instead of xk(1,ik) 
> 
> (I am aware that in qe-6.0 this part has been replaced with igk_k.)
> 
> Thanks in advance!
> 
> -- 
> 
> ============================================================
> Aritz Leonardo Liceranzu
> Department of Applied Physics II,
> Faculty of Science and Technology,
> University of the Basque Country (UPV/EHU)
> Bº Sarriena s/n, 48940 Leioa, Spain
> 
> http://fisica.ehu.es/~aritz       Fax: +34-946013500
> Mail: aritz.leonardo at ehu.es       Phone: +34-946015338
> ============================================================ 
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