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 <[email protected]> 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: [email protected] Phone: +34-946015338 > ============================================================ > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum
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