mirror of https://gitlab.com/QEF/q-e.git
Again cleanup of parallel variables and pwcom/phcom references.
C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1355 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
sbraccia
parent
e388a62e9e
commit
92558d111b
104
PH/close_phq.f90
104
PH/close_phq.f90
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@ -1,43 +1,63 @@
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!---------------------------------------
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subroutine close_phq(flag)
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!----------=========--------------------
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!
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USE io_files, ONLY: iunigk
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use control_flags, ONLY : twfcollect
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use phcom
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use us, only : okvan
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#ifdef __PARA
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use para
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#endif
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implicit none
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logical :: flag
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logical :: exst
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if ( twfcollect ) then
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close (unit = iuwfc, status = 'delete')
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else
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close (unit = iuwfc, status = 'keep')
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end if
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close (unit = iudwf, status = 'keep')
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close (unit = iubar, status = 'keep')
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if(okvan) close(unit = iudrhous, status = 'keep')
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if(epsil.or.zue) close (unit = iuebar, status = 'keep')
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#ifdef __PARA
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if (me.ne.1) goto 100
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#endif
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if (fildrho.ne.' ') close (unit = iudrho, status = 'keep')
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#ifdef __PARA
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100 continue
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#endif
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if (flag) then
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call seqopn (iunrec, 'recover','unformatted',exst)
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close (unit=iunrec,status='delete')
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end if
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close (unit = iunigk, status = 'delete')
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return
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end subroutine close_phq
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! Copyright (C) 2001-2004 PWSCF group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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!----------------------------------------------------------------------------
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SUBROUTINE close_phq( flag )
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!----------------------------------------------------------------------------
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!
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! ... Close all files.
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! ... Called at the end of the run with flag=.TRUE. (removes 'recover')
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! ... or during execution with flag=.FALSE. (does not remove 'recover')
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!
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USE io_files, ONLY : iunigk
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USE control_flags, ONLY : twfcollect
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USE mp_global, ONLY : me_pool
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USE us, ONLY : okvan
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USE units_ph, ONLY : iuwfc, iudwf, iubar, iudrhous, iuebar, iudrho, &
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iunrec, iunigk
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USE control_ph, ONLY : zue, epsil
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USE output, ONLY : fildrho
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!
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IMPLICIT NONE
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!
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LOGICAL :: flag
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LOGICAL :: exst
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!
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!
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IF ( twfcollect ) THEN
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!
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CLOSE( UNIT = iuwfc, STATUS = 'DELETE' )
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!
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ELSE
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!
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CLOSE( UNIT = iuwfc, STATUS = 'KEEP' )
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!
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END IF
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!
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CLOSE( UNIT = iudwf, STATUS = 'KEEP' )
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CLOSE( UNIT = iubar, STATUS = 'KEEP' )
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!
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IF ( okvan ) CLOSE( UNIT = iudrhous, STATUS = 'KEEP' )
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!
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IF ( epsil .OR. zue ) CLOSE( UNIT = iuebar, STATUS = 'KEEP' )
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!
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IF ( me_pool == 0 .AND. &
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fildrho /= ' ') CLOSE( UNIT = iudrho, STATUS = 'KEEP' )
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!
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IF ( flag ) THEN
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!
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CALL seqopn( iunrec, 'recover', 'UNFORMATTED', exst )
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!
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CLOSE( UNIT = iunrec, STATUS = 'DELETE' )
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!
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END IF
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!
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CLOSE( UNIT = iunigk, STATUS = 'DELETE' )
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!
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RETURN
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!
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END SUBROUTINE close_phq
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198
PH/openfilq.f90
198
PH/openfilq.f90
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@ -1,40 +1,48 @@
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!
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! Copyright (C) 2001 PWSCF group
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! Copyright (C) 2001-2004 PWSCF group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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!-----------------------------------------------------------------------
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subroutine openfilq
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!-----------------------------------------------------------------------
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!----------------------------------------------------------------------------
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SUBROUTINE openfilq()
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!----------------------------------------------------------------------------
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!
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! This subroutine opens all the files necessary for the phononq
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! calculation.
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! ... This subroutine opens all the files necessary for the phononq
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! ... calculation.
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!
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use pwcom
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use mp, only: mp_end
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use io_files, only: prefix, iunigk
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USE kinds, only : DP
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use phcom
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use control_flags, ONLY : twfcollect
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#ifdef __PARA
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use para
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#endif
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use restart_module, only: readfile_new
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implicit none
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integer :: ios
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USE kinds, ONLY : DP
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USE units_ph, ONLY : iuwfc, iudwf, iubar, iucom, iudvkb3, &
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iudrhous, iuebar, iudrho, iudyn, iudvscf, &
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lrwfc, lrdwf, lrbar, lrcom, lrdvkb3, &
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lrdrhous, lrebar, lrdrho
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USE control_ph, ONLY : epsil, zue, recover, trans, elph
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USE output, ONLY : fildrho, fildyn, fildvscf
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USE us, ONLY : okvan
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USE wvfct, ONLY : nbnd, npwx
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USE gvect, ONLY : nrx1, nrx2, nrx3, nrxx
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USE lsda_mod, ONLY : nspin
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USE uspp, ONLY : nkb
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USE io_files, ONLY : prefix, iunigk
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USE control_flags, ONLY : twfcollect
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USE restart_module, ONLY : readfile_new
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USE mp_global, ONLY : me_pool, kunit
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USE io_global, ONLY : ionode
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!
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IMPLICIT NONE
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!
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INTEGER :: ios
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! integer variable for I/O control
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character (len=256) :: filint
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CHARACTER (len=256) :: filint
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! the name of the file
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logical :: exst
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LOGICAL :: exst
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! logical variable to check file existe
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!
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real(kind=DP) :: edum(1,1), wdum(1,1)
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integer :: ndr, ierr, kunittmp
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REAL(kind=DP) :: edum(1,1), wdum(1,1)
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INTEGER :: ndr, ierr, kunittmp
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if (len_trim(prefix) == 0) call errore ('openfilq', 'wrong prefix', 1)
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IF (LEN_TRIM(prefix) == 0) CALL errore ('openfilq', 'wrong prefix', 1)
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!
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! There are six direct access files to be opened in the tmp area
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@ -44,132 +52,134 @@ subroutine openfilq
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iuwfc = 20
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lrwfc = 2 * nbnd * npwx
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filint = trim(prefix)//'.wfc'
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call diropn (iuwfc, filint, lrwfc, exst)
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filint = TRIM(prefix)//'.wfc'
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CALL diropn (iuwfc, filint, lrwfc, exst)
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if (.not.exst) then
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IF (.NOT.exst) THEN
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ndr = 4
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kunittmp = 1
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# ifdef __PARA
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kunittmp = kunit
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# endif
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call readfile_new( 'wave', ndr, edum, wdum, kunittmp, lrwfc, iuwfc, ierr )
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if( ierr > 0 ) &
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call errore ('openfilq', 'file '//filint//' not found', 1)
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twfcollect=.not.exst
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end if
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CALL readfile_new( 'wave', ndr, edum, wdum, kunittmp, lrwfc, iuwfc, ierr )
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IF( ierr > 0 ) &
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CALL errore ('openfilq', 'file '//filint//' not found', 1)
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twfcollect=.NOT.exst
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END IF
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!
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! The file with deltaV_{bare} * psi
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!
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iubar = 21
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lrbar = 2 * nbnd * npwx
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filint = trim(prefix) //'.bar'
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call diropn (iubar, filint, lrbar, exst)
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if (recover.and..not.exst) call errore ('openfilq','file bar not found', 1)
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filint = TRIM(prefix) //'.bar'
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CALL diropn (iubar, filint, lrbar, exst)
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IF (recover.AND..NOT.exst) CALL errore ('openfilq','file bar not found', 1)
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!
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! The file with the solution delta psi
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!
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iudwf = 22
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lrdwf = 2 * nbnd * npwx
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filint = trim(prefix) //'.dwf'
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call diropn (iudwf, filint, lrdwf, exst)
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if (recover.and..not.exst) call errore ('openfilq','file dwf not found', 1)
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filint = TRIM(prefix) //'.dwf'
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CALL diropn (iudwf, filint, lrdwf, exst)
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IF (recover.AND..NOT.exst) CALL errore ('openfilq','file dwf not found', 1)
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!
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! open a file with the static change of the charge
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!
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if (okvan) then
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IF (okvan) THEN
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iudrhous = 25
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lrdrhous = 2 * nrxx * nspin
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filint = trim(prefix) //'.prd'
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call diropn (iudrhous, filint, lrdrhous, exst)
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if (recover.and..not.exst) call errore ('openfilq','file prod not found', 1)
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endif
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filint = TRIM(prefix) //'.prd'
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CALL diropn (iudrhous, filint, lrdrhous, exst)
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IF (recover.AND..NOT.exst) CALL errore ('openfilq','file prod not found', 1)
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ENDIF
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!
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! An optional file for testing purposes containing the deltarho
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!
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if (fildrho.ne.' ') then
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IF (fildrho.NE.' ') THEN
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iudrho = 23
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lrdrho = 2 * nrx1 * nrx2 * nrx3 * nspin
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#ifdef __PARA
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if (me.ne.1) goto 300
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#endif
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if(epsil) then
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filint = trim(fildrho)//".E"
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else
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filint = trim(fildrho)//".u"
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end if
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call diropn (iudrho, filint, lrdrho, exst)
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#ifdef __PARA
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300 continue
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#endif
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endif
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IF ( me_pool == 0 ) THEN
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!
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IF(epsil) THEN
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filint = TRIM(fildrho)//".E"
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ELSE
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filint = TRIM(fildrho)//".u"
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END IF
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!
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CALL diropn (iudrho, filint, lrdrho, exst)
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!
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END IF
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ENDIF
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!
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! Here the sequential files
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!
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! The igk at a given k (and k+q if q!=0)
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!
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iunigk = 24
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filint = trim(prefix) //'.igk'
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call seqopn (iunigk, filint, 'unformatted', exst)
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filint = TRIM(prefix) //'.igk'
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CALL seqopn (iunigk, filint, 'unformatted', exst)
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!
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! a formatted file which contains the dynamical matrix in cartesian
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! coordinates is opened in the current directory
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#ifdef __PARA
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! ... by the first node only, other nodes write on unit 6 (i.e./dev/nu
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! exception: electron-phonon calculation from saved data
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! (iudyn is read, not written, by all nodes)
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!
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if ( (me.ne.1.or.mypool.ne.1) .and. (.not.elph.or.trans) ) then
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IF ( ( .NOT. ionode ) .AND. (.NOT.elph.OR.trans) ) THEN
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iudyn = 6
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goto 400
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endif
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#endif
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if (trans.or.elph) then
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GOTO 400
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ENDIF
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IF (trans.OR.elph) THEN
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iudyn = 26
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open (unit = iudyn, file = fildyn, status = 'unknown', err = &
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OPEN (unit = iudyn, file = fildyn, status = 'unknown', err = &
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100, iostat = ios)
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100 call errore ('openfilq', 'opening file'//fildyn, abs (ios) )
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rewind (iudyn)
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endif
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100 CALL errore ('openfilq', 'opening file'//fildyn, ABS (ios) )
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REWIND (iudyn)
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ENDIF
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!
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! An optional file for electron-phonon calculations containing deltaVs
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!
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400 if (fildvscf.ne.' ') then
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400 IF (fildvscf.NE.' ') THEN
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iudvscf = 27
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call seqopn (iudvscf, fildvscf, 'unformatted', exst)
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rewind (iudvscf)
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end if
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CALL seqopn (iudvscf, fildvscf, 'unformatted', exst)
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REWIND (iudvscf)
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END IF
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!
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! In the USPP case we need two files for the Commutator, the first is
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! given by filbar and a second which just contains P_c x |psi>,
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! which is required for the calculation of the Born effective carges
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!
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if (okvan .and. (epsil .or. zue)) then
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IF (okvan .AND. (epsil .OR. zue)) THEN
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iucom = 28
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lrcom = 2 * nbnd * npwx
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filint = trim(prefix) //'.com'
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call diropn (iucom, filint, lrcom, exst)
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if (recover.and..not.exst) &
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call errore ('openfilq', 'file com not found', 1)
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filint = TRIM(prefix) //'.com'
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CALL diropn (iucom, filint, lrcom, exst)
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IF (recover.AND..NOT.exst) &
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CALL errore ('openfilq', 'file com not found', 1)
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!
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! In the USPP case we also need a file in order to store derivatives
|
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! ok kb projectors
|
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!
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iudvkb3 = 29
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lrdvkb3 = 2 * npwx * nkb * 3
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filint = trim(prefix) //'.dvkb3'
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call diropn (iudvkb3, filint, lrdvkb3, exst)
|
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if (recover.and..not.exst) &
|
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call errore ('openfilq', 'file dvkb3 not found', 1)
|
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endif
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if (epsil .or. zue) then
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filint = TRIM(prefix) //'.dvkb3'
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CALL diropn (iudvkb3, filint, lrdvkb3, exst)
|
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IF (recover.AND..NOT.exst) &
|
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CALL errore ('openfilq', 'file dvkb3 not found', 1)
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ENDIF
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IF (epsil .OR. zue) THEN
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iuebar = 30
|
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lrebar = 2 * nbnd * npwx
|
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filint = trim(prefix) //'.ebar'
|
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call diropn (iuebar, filint, lrebar, exst)
|
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if (recover.and..not.exst) &
|
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call errore ('openfilq','file ebar not found', 1)
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endif
|
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|
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return
|
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end subroutine openfilq
|
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filint = TRIM(prefix) //'.ebar'
|
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CALL diropn (iuebar, filint, lrebar, exst)
|
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IF (recover.AND..NOT.exst) &
|
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CALL errore ('openfilq','file ebar not found', 1)
|
||||
ENDIF
|
||||
!
|
||||
RETURN
|
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!
|
||||
END SUBROUTINE openfilq
|
||||
|
|
|
|||
|
|
@ -1,60 +1,53 @@
|
|||
!
|
||||
! Copyright (C) 2001 PWSCF group
|
||||
! Copyright (C) 2001-2004 PWSCF group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
! or http://www.gnu.org/copyleft/gpl.txt .
|
||||
!
|
||||
!
|
||||
!-----------------------------------------------------------------------
|
||||
subroutine stop_ph (flag)
|
||||
!-----------------------------------------------------------------------
|
||||
!----------------------------------------------------------------------------
|
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SUBROUTINE stop_ph( flag )
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!----------------------------------------------------------------------------
|
||||
!
|
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! Close all files and synchronize processes before stopping.
|
||||
! Called at the end of the run with flag=.true. (removes 'recover')
|
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! or during execution with flag=.false. (does not remove 'recover')
|
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! ... Synchronize processes before stopping.
|
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!
|
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USE kinds, ONLY : DP
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USE mp, ONLY : mp_end, mp_barrier
|
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!
|
||||
|
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use pwcom
|
||||
USE kinds, only : DP
|
||||
use phcom
|
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! use control_flags, ONLY : twfcollect
|
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use mp, only: mp_end, mp_barrier
|
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USE parallel_include
|
||||
#ifdef __PARA
|
||||
use para
|
||||
#endif
|
||||
implicit none
|
||||
#ifdef __PARA
|
||||
integer :: info
|
||||
#endif
|
||||
logical :: flag, exst
|
||||
|
||||
|
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call print_clock_ph
|
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call show_memory ()
|
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#ifdef __PARA
|
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call mp_barrier()
|
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|
||||
! call mpi_finalize (info)
|
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#endif
|
||||
|
||||
call mp_end()
|
||||
|
||||
#ifdef __T3E
|
||||
!
|
||||
! set streambuffers off
|
||||
IMPLICIT NONE
|
||||
!
|
||||
INTEGER :: info
|
||||
LOGICAL :: flag, exst
|
||||
!
|
||||
!
|
||||
CALL print_clock_ph()
|
||||
!
|
||||
CALL show_memory()
|
||||
!
|
||||
CALL mp_barrier()
|
||||
!
|
||||
CALL mp_end()
|
||||
!
|
||||
#if defined (__T3E)
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||||
!
|
||||
! ... set streambuffers off
|
||||
!
|
||||
CALL set_d_stream( 0 )
|
||||
!
|
||||
|
||||
call set_d_stream (0)
|
||||
#endif
|
||||
|
||||
call deallocate_part
|
||||
|
||||
if (flag) then
|
||||
stop
|
||||
else
|
||||
stop 1
|
||||
endif
|
||||
|
||||
end subroutine stop_ph
|
||||
!
|
||||
CALL deallocate_part()
|
||||
!
|
||||
IF ( flag ) THEN
|
||||
!
|
||||
STOP
|
||||
!
|
||||
ELSE
|
||||
!
|
||||
STOP 1
|
||||
!
|
||||
ENDIF
|
||||
!
|
||||
END SUBROUTINE stop_ph
|
||||
|
|
|
|||
Loading…
Reference in New Issue