mirror of https://gitlab.com/QEF/q-e.git
Wavefunction files for extrapolation are written to wfcdir, not to outdir
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6157 c92efa57-630b-4861-b058-cf58834340f0
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@ -5,11 +5,18 @@ Incompatible Changes in CVS version:
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* ortho_para variable removed from input
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Use command-line option "-ndiag N" or "-northo N" instead
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Fixed in cvs version:
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Fixed in version 4.1.2:
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* wavefunctions for extrapolation written to wfcdir and not to outdir
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* Some constraints were not working in solids, due to an incorrect
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estimate of the maximum possible distance between two atoms
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* Parallel execution of D3 wasn't working in at least some cases
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(e.g. with k-point parallelization) since a long time
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* restart of phonon code with PAW wasn't working
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Fixed in version 4.1.1:
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* newly added DFT-D wasn't working properly with k-point parallelization
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@ -62,7 +62,7 @@ SUBROUTINE update_pot()
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!
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USE kinds, ONLY : DP
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USE control_flags, ONLY : pot_order, wfc_order, history, alpha0, beta0
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USE io_files, ONLY : prefix, iunupdate, tmp_dir, nd_nmbr
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USE io_files, ONLY : prefix, iunupdate, wfc_dir, tmp_dir, nd_nmbr
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USE io_global, ONLY : ionode, ionode_id
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USE cell_base, ONLY : bg
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USE ions_base, ONLY : nat, tau, nsp, ityp
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@ -77,6 +77,7 @@ SUBROUTINE update_pot()
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REAL(DP), ALLOCATABLE :: tauold(:,:,:)
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INTEGER :: rho_extr, wfc_extr
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LOGICAL :: exists
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CHARACTER (LEN=256) :: tmp_dir_saved
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!
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!
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CALL start_clock( 'update_pot' )
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@ -119,6 +120,8 @@ SUBROUTINE update_pot()
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CALL mp_bcast( beta0, ionode_id, intra_image_comm )
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CALL mp_bcast( tauold, ionode_id, intra_image_comm )
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!
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tmp_dir_saved = tmp_dir
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IF ( wfc_dir /= 'undefined' ) tmp_dir = wfc_dir
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!
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IF ( wfc_order > 0 ) THEN
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!
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@ -161,10 +164,11 @@ SUBROUTINE update_pot()
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!
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tau (:,:) = tauold (:,:,2)
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!
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DEALLOCATE( tauold )
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!
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END IF
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!
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DEALLOCATE( tauold )
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tmp_dir = tmp_dir_saved
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!
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! ... determines the maximum effective order of the extrapolation on the
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! ... basis of the files that are really available (for the charge density)
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!
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@ -202,8 +206,6 @@ SUBROUTINE update_pot()
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!
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CALL extrapolate_charge( rho_extr )
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!
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IF( ALLOCATED( tauold ) ) DEALLOCATE( tauold )
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!
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CALL stop_clock( 'update_pot' )
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!
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RETURN
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@ -231,7 +233,6 @@ SUBROUTINE extrapolate_charge( rho_extr )
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USE cellmd, ONLY : lmovecell, omega_old
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USE vlocal, ONLY : strf
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USE noncollin_module, ONLY : noncolin
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USE io_files, ONLY : prefix
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USE klist, ONLY : nelec
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USE io_rho_xml, ONLY : write_rho, read_rho
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USE paw_variables, ONLY : okpaw, ddd_paw
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@ -464,7 +465,7 @@ SUBROUTINE extrapolate_wfcs( wfc_extr )
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USE wvfct, ONLY : nbnd, npw, npwx, igk, current_k
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USE ions_base, ONLY : nat, tau
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USE io_files, ONLY : nwordwfc, iunigk, iunwfc, iunoldwfc, &
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iunoldwfc2, prefix
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iunoldwfc2
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USE buffers, ONLY : get_buffer, save_buffer
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USE uspp, ONLY : nkb, vkb, okvan
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USE wavefunctions_module, ONLY : evc
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