mirror of https://gitlab.com/QEF/q-e.git
156 lines
3.9 KiB
Fortran
156 lines
3.9 KiB
Fortran
!
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! Copyright (C) 2002 FPMD 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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! This module contains subroutines to print computed quantities to
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! standard output and ASCII file
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MODULE printout_base
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IMPLICIT NONE
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SAVE
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CHARACTER(LEN=256) :: fort_unit(30:40)
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! ... fort_unit = fortran units for saving physical quantity
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CHARACTER(LEN=256) :: pprefix
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! ... prefix combined with the outpur path
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CONTAINS
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SUBROUTINE printout_base_setup( outdir, prefix )
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USE io_global, ONLY: ionode, ionode_id
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USE mp_global, ONLY: group
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USE mp, ONLY: mp_bcast
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INTEGER :: iunit, ierr
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CHARACTER(LEN=*), INTENT(IN) :: outdir
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CHARACTER(LEN=*), INTENT(IN) :: prefix
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CHARACTER(LEN=256) :: file_name
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IF( prefix /= ' ' ) THEN
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pprefix = TRIM( prefix )
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ELSE
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pprefix = 'fpmd'
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END IF
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IF( outdir /= ' ' ) THEN
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pprefix = TRIM( outdir ) // '/' // TRIM( pprefix )
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END IF
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ierr = 0
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IF( ionode ) THEN
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fort_unit(30) = trim(pprefix)//'.con'
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fort_unit(31) = trim(pprefix)//'.eig'
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fort_unit(32) = trim(pprefix)//'.pol'
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fort_unit(33) = trim(pprefix)//'.evp'
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fort_unit(34) = trim(pprefix)//'.vel'
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fort_unit(35) = trim(pprefix)//'.pos'
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fort_unit(36) = trim(pprefix)//'.cel'
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fort_unit(37) = trim(pprefix)//'.for'
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fort_unit(38) = trim(pprefix)//'.str'
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fort_unit(39) = trim(pprefix)//'.nos'
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fort_unit(40) = trim(pprefix)//'.the'
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DO iunit = LBOUND( fort_unit, 1 ), UBOUND( fort_unit, 1 )
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OPEN(UNIT=iunit, FILE=fort_unit(iunit), &
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STATUS='unknown', POSITION='append', IOSTAT = ierr )
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CLOSE( iunit )
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END DO
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END IF
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CALL mp_bcast(ierr, ionode_id, group)
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IF( ierr /= 0 ) &
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CALL errore(' printout_base_setup ',' error in opening unit ',iunit)
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RETURN
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END SUBROUTINE printout_base_setup
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SUBROUTINE printout_base_open( )
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INTEGER :: iunit
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! ... Open units 30, 31, ... 40 for simulation output
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DO iunit = LBOUND( fort_unit, 1 ), UBOUND( fort_unit, 1 )
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OPEN( UNIT=iunit, FILE=fort_unit(iunit), STATUS='unknown', POSITION='append')
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END DO
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RETURN
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END SUBROUTINE
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SUBROUTINE printout_base_close( )
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INTEGER :: iunit
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LOGICAL :: topen
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! ... Close and flush unit 30, ... 40
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DO iunit = LBOUND( fort_unit, 1 ), UBOUND( fort_unit, 1 )
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INQUIRE( UNIT=iunit, OPENED=topen )
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IF (topen) THEN
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CLOSE(iunit)
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END IF
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END DO
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RETURN
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END SUBROUTINE
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SUBROUTINE printout_pos( iunit, nfi, tau, nat, simtime, label )
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USE kinds
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INTEGER :: iunit, nfi, nat
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REAL(dbl) :: tau( :, : ), simtime
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CHARACTER(LEN=4), OPTIONAL :: label( : )
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INTEGER :: ia, k
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WRITE( iunit, 30 ) NFI, simtime
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IF( PRESENT( label ) ) THEN
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DO ia = 1, nat
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WRITE( iunit, 255 ) label(ia), (tau(k,ia),k = 1,3)
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END DO
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ELSE
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DO ia = 1, nat
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WRITE( iunit, 252 ) (tau(k,ia),k = 1,3)
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END DO
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END IF
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30 FORMAT(3X,'STEP:',I7,1X,F10.6)
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255 FORMAT(3X,A3,3E14.6)
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252 FORMAT(3E14.6)
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RETURN
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END SUBROUTINE
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SUBROUTINE printout_cell( iunit, nfi, h, simtime )
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USE kinds
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INTEGER :: iunit, nfi
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REAL(dbl) :: h(3,3), simtime
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INTEGER :: i, j
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WRITE( iunit, 30 ) nfi, simtime
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DO i = 1, 3
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WRITE( iunit, 1000 ) (h(i,j),j=1,3)
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END DO
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30 FORMAT(3X,'STEP:',I7,1X,F10.6)
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1000 format(3F14.8)
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RETURN
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END SUBROUTINE
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SUBROUTINE printout_stress( iunit, nfi, str, simtime )
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USE kinds
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INTEGER :: iunit, nfi
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REAL(dbl) :: str(3,3), simtime
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INTEGER :: i, j
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WRITE( iunit, 30 ) nfi, simtime
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DO i = 1, 3
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WRITE( iunit, 1000 ) (str(i,j),j=1,3)
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END DO
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30 FORMAT(3X,'STEP:',I7,1X,F10.6)
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1000 format(3(F18.8,1X))
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RETURN
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END SUBROUTINE
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END MODULE
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