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Merge branch 'open_grid_109' into 'develop' 

Add an input keyword `overwrite_prefix` for open_grid

See merge request QEF/q-e!1526
This commit is contained in:
giannozz 2021-08-12 06:20:45 +00:00
parent c61864485a 17470186a9
commit 891b2a3cba
1 changed files with 7 additions and 2 deletions
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9
PP/src/open_grid.f90
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@ -54,9 +54,11 @@ PROGRAM open_grid
LOGICAL :: use_ace_back, exx_status_back
REAL(DP) :: ecutfock_back
INTEGER :: nq_back(3)
! if true do not append '_open' to the prefix
LOGICAL :: overwrite_prefix = .false.
! these are in wannier module.....-> integer :: ispinw, ikstart, ikstop, iknum
NAMELIST / inputpp / outdir, prefix !, nq
NAMELIST / inputpp / outdir, prefix, overwrite_prefix !, nq
!
! initialise environment
!
@ -88,6 +90,7 @@ PROGRAM open_grid
CALL mp_bcast(outdir,ionode_id, intra_image_comm)
CALL mp_bcast(tmp_dir,ionode_id, intra_image_comm)
CALL mp_bcast(prefix,ionode_id, intra_image_comm)
CALL mp_bcast(overwrite_prefix,ionode_id, intra_image_comm)
!
WRITE(stdout,*)
WRITE(stdout,*) ' Reading nscf_save data'
@ -160,7 +163,9 @@ PROGRAM open_grid
DEALLOCATE(evc)
ALLOCATE(evc(npwx*npol,nbnd))
!
prefix = TRIM(prefix)//"_open"
if (.not. overwrite_prefix) then
prefix = TRIM(prefix)//"_open"
end if
nwordwfc = nbnd * npwx * npol
CALL open_buffer(iunwfc, 'wfc', nwordwfc, +1, exst_mem, exst)
!