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Merge branch 'develop' into 'develop' 

bugfix of open_grid in the case spin==2 and wf_collect

See merge request QEF/q-e!162
This commit is contained in:
Lorenzo Paulatto 2018-08-27 10:47:10 +00:00
parent e271daed3d 0e7862aeac
commit ffa8160de9
1 changed files with 6 additions and 1 deletions
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7
PP/src/open_grid.f90
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@ -156,6 +156,10 @@ PROGRAM open_grid
xk(:,1:nks) = xkq_collect(:,1:nks)
wk(1:nks) = 1._dp/DBLE(nks) !/DBLE(nspin_mag)
npwx = n_plane_waves(gcutw, nks, xk, g, ngm)
IF (nspin==2) THEN
isk(1:nks/2) = 1
isk(nks/2+1:nks) = 2
ENDIF
!
DEALLOCATE(igk_k, ngk, et, wg)
ALLOCATE(igk_k(npwx,nks), ngk(nks))
@ -170,7 +174,7 @@ PROGRAM open_grid
CALL open_buffer(iunwfc, 'wfc', nwordwfc, +1, exst_mem, exst)
!
! Set the next to true to force non-collected wfcs on output
! twfcollect = .false.
!twfcollect = .false.
CALL write_scf(rho, nspin)
!
ALLOCATE(psic(dffts%nnr), evx(npol*npwx, nbnd))
@ -224,6 +228,7 @@ PROGRAM open_grid
nq3 = nq_back(3)
CALL dft_force_hybrid(exx_status_back)
!
!twfcollect = .true.
CALL punch('all')
!
ALLOCATE(yk(3,nks))