[Q-e-developers] QE 6.0 CRASH in GWW example2

[Paolo Giannozzi]

On Sun, Oct 9, 2016 at 3:41 PM, Евгений Васильевич Тихонов <
e.tikhonov at physics.msu.ru> wrote:

[...] please check if GW examples are still working as intended.
>

unfortunately they aren't working at all. The crash you get is easily fixed
(see patch below) but there is another problem

Paolo

Index: GWW/head/lanczos_k.f90
===================================================================
--- GWW/head/lanczos_k.f90      (revision 13098)
+++ GWW/head/lanczos_k.f90      (working copy)
@@ -19,7 +19,7 @@
   USE gvect
   USE constants, ONLY : e2, pi, tpi, fpi
   USE cell_base, ONLY: at, alat, tpiba, omega, tpiba2
-  USE wvfct,    ONLY : g2kin, npwx, npw, nbnd
+  USE wvfct,    ONLY : g2kin, npwx, nbnd
   USE wavefunctions_module, ONLY : evc, psic
   USE mp, ONLY : mp_sum, mp_barrier, mp_bcast
   USE mp_world, ONLY : mpime, world_comm
@@ -26,7 +26,7 @@
   USE gvecs,                ONLY : nls, nlsm, doublegrid
   USE g_psi_mod,            ONLY : h_diag, s_diag
   USE uspp,                 ONLY : vkb, nkb, okvan
-  USE klist,                ONLY : xk,igk_k
+  USE klist,                ONLY : xk,igk_k, ngk
   USE noncollin_module,     ONLY : noncolin, npol
   USE qpoint,       ONLY : igkq

@@ -51,7 +51,7 @@
   REAL(kind=DP), ALLOCATABLE :: c(:)


-  INTEGER :: is,ig,ii,jj,it,ipol
+  INTEGER :: npw, is,ig,ii,jj,it,ipol
   INTEGER :: iunlan
   COMPLEX(kind=DP) :: csca

@@ -61,6 +61,8 @@
   allocate(c(nstates))
   allocate(spsi(npwx,nstates))

+  npw = ngk(ik)
+  allocate(igkq(1:npw))
   igkq(1:npw) = igk_k(1:npw,ik)

   t_out(:,:,:)=(0.d0,0.d0)
@@ -295,6 +297,7 @@

   enddo

+  deallocate(igkq)
   deallocate(psi_1,psi_2,psi_3)
   deallocate(u_0,u_1)
   deallocate(alpha,beta,gamma,n_1)






-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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