2004-08-27 18:20:42 +08:00
|
|
|
!
|
|
|
|
! Copyright (C) 2002 FPMD 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 .
|
|
|
|
!
|
|
|
|
|
|
|
|
! This module contains subroutines to print computed quantities to
|
|
|
|
! standard output and ASCII file
|
|
|
|
|
|
|
|
MODULE printout_base
|
|
|
|
|
|
|
|
IMPLICIT NONE
|
|
|
|
SAVE
|
|
|
|
|
2004-11-15 20:13:22 +08:00
|
|
|
CHARACTER(LEN=75) :: title
|
|
|
|
! ... title of the simulation
|
|
|
|
|
2004-08-27 18:20:42 +08:00
|
|
|
CHARACTER(LEN=256) :: fort_unit(30:40)
|
|
|
|
! ... fort_unit = fortran units for saving physical quantity
|
|
|
|
|
|
|
|
CHARACTER(LEN=256) :: pprefix
|
2005-07-28 00:09:03 +08:00
|
|
|
! ... prefix combined with the output path
|
2004-08-27 18:20:42 +08:00
|
|
|
|
|
|
|
CONTAINS
|
|
|
|
|
|
|
|
|
2005-01-15 18:53:46 +08:00
|
|
|
SUBROUTINE printout_base_init( outdir, prefix )
|
2004-08-27 18:20:42 +08:00
|
|
|
|
|
|
|
USE io_global, ONLY: ionode, ionode_id
|
|
|
|
USE mp_global, ONLY: group
|
|
|
|
USE mp, ONLY: mp_bcast
|
|
|
|
|
|
|
|
INTEGER :: iunit, ierr
|
|
|
|
CHARACTER(LEN=*), INTENT(IN) :: outdir
|
|
|
|
CHARACTER(LEN=*), INTENT(IN) :: prefix
|
|
|
|
CHARACTER(LEN=256) :: file_name
|
|
|
|
|
|
|
|
|
|
|
|
IF( prefix /= ' ' ) THEN
|
|
|
|
pprefix = TRIM( prefix )
|
|
|
|
ELSE
|
|
|
|
pprefix = 'fpmd'
|
|
|
|
END IF
|
|
|
|
|
|
|
|
IF( outdir /= ' ' ) THEN
|
|
|
|
pprefix = TRIM( outdir ) // '/' // TRIM( pprefix )
|
|
|
|
END IF
|
|
|
|
|
|
|
|
ierr = 0
|
|
|
|
|
|
|
|
IF( ionode ) THEN
|
|
|
|
fort_unit(30) = trim(pprefix)//'.con'
|
|
|
|
fort_unit(31) = trim(pprefix)//'.eig'
|
|
|
|
fort_unit(32) = trim(pprefix)//'.pol'
|
|
|
|
fort_unit(33) = trim(pprefix)//'.evp'
|
|
|
|
fort_unit(34) = trim(pprefix)//'.vel'
|
|
|
|
fort_unit(35) = trim(pprefix)//'.pos'
|
|
|
|
fort_unit(36) = trim(pprefix)//'.cel'
|
|
|
|
fort_unit(37) = trim(pprefix)//'.for'
|
|
|
|
fort_unit(38) = trim(pprefix)//'.str'
|
|
|
|
fort_unit(39) = trim(pprefix)//'.nos'
|
|
|
|
fort_unit(40) = trim(pprefix)//'.the'
|
|
|
|
DO iunit = LBOUND( fort_unit, 1 ), UBOUND( fort_unit, 1 )
|
|
|
|
OPEN(UNIT=iunit, FILE=fort_unit(iunit), &
|
|
|
|
STATUS='unknown', POSITION='append', IOSTAT = ierr )
|
|
|
|
CLOSE( iunit )
|
|
|
|
END DO
|
|
|
|
END IF
|
|
|
|
|
|
|
|
CALL mp_bcast(ierr, ionode_id, group)
|
|
|
|
IF( ierr /= 0 ) &
|
2005-05-10 17:46:49 +08:00
|
|
|
CALL errore(' printout_base_init ',' error in opening unit, check outdir ',iunit)
|
2004-08-27 18:20:42 +08:00
|
|
|
|
|
|
|
RETURN
|
2005-01-15 18:53:46 +08:00
|
|
|
END SUBROUTINE printout_base_init
|
2004-08-27 18:20:42 +08:00
|
|
|
|
|
|
|
|
|
|
|
SUBROUTINE printout_base_open( )
|
|
|
|
INTEGER :: iunit
|
|
|
|
! ... Open units 30, 31, ... 40 for simulation output
|
|
|
|
DO iunit = LBOUND( fort_unit, 1 ), UBOUND( fort_unit, 1 )
|
|
|
|
OPEN( UNIT=iunit, FILE=fort_unit(iunit), STATUS='unknown', POSITION='append')
|
|
|
|
END DO
|
|
|
|
RETURN
|
2005-05-18 22:02:51 +08:00
|
|
|
END SUBROUTINE printout_base_open
|
2004-08-27 18:20:42 +08:00
|
|
|
|
|
|
|
SUBROUTINE printout_base_close( )
|
|
|
|
INTEGER :: iunit
|
|
|
|
LOGICAL :: topen
|
|
|
|
! ... Close and flush unit 30, ... 40
|
|
|
|
DO iunit = LBOUND( fort_unit, 1 ), UBOUND( fort_unit, 1 )
|
|
|
|
INQUIRE( UNIT=iunit, OPENED=topen )
|
|
|
|
IF (topen) THEN
|
|
|
|
CLOSE(iunit)
|
|
|
|
END IF
|
|
|
|
END DO
|
|
|
|
RETURN
|
2005-05-18 22:02:51 +08:00
|
|
|
END SUBROUTINE printout_base_close
|
2004-08-27 18:20:42 +08:00
|
|
|
|
|
|
|
|
|
|
|
SUBROUTINE printout_pos( iunit, nfi, tau, nat, simtime, label )
|
|
|
|
USE kinds
|
|
|
|
INTEGER :: iunit, nfi, nat
|
|
|
|
REAL(dbl) :: tau( :, : ), simtime
|
|
|
|
CHARACTER(LEN=4), OPTIONAL :: label( : )
|
|
|
|
INTEGER :: ia, k
|
|
|
|
WRITE( iunit, 30 ) NFI, simtime
|
|
|
|
IF( PRESENT( label ) ) THEN
|
|
|
|
DO ia = 1, nat
|
|
|
|
WRITE( iunit, 255 ) label(ia), (tau(k,ia),k = 1,3)
|
|
|
|
END DO
|
|
|
|
ELSE
|
|
|
|
DO ia = 1, nat
|
|
|
|
WRITE( iunit, 252 ) (tau(k,ia),k = 1,3)
|
|
|
|
END DO
|
|
|
|
END IF
|
|
|
|
30 FORMAT(3X,'STEP:',I7,1X,F10.6)
|
|
|
|
255 FORMAT(3X,A3,3E14.6)
|
|
|
|
252 FORMAT(3E14.6)
|
|
|
|
RETURN
|
2005-05-18 22:02:51 +08:00
|
|
|
END SUBROUTINE printout_pos
|
2004-08-27 18:20:42 +08:00
|
|
|
|
2005-06-22 06:37:33 +08:00
|
|
|
SUBROUTINE print_pos_in( iunit, nfi, tau, nat, simtime, ityp, atm, ind_bck , fact)
|
|
|
|
USE kinds
|
|
|
|
INTEGER :: iunit, nfi, nat, ityp( : ), ind_bck( : )
|
|
|
|
REAL(dbl) :: tau( :, : ), simtime, fact
|
|
|
|
CHARACTER(LEN=3) :: atm( : )
|
|
|
|
INTEGER :: ia, k
|
|
|
|
WRITE( iunit, 30 ) NFI, simtime
|
|
|
|
! IF( PRESENT( label ) ) THEN
|
|
|
|
DO ia = 1, nat
|
|
|
|
WRITE( iunit, 255 ) atm(ityp(ia)), (fact*tau(k,ind_bck(ia)),k = 1,3)
|
|
|
|
END DO
|
|
|
|
! ELSE
|
|
|
|
! DO ia = 1, nat
|
|
|
|
! WRITE( iunit, 252 ) (tau(k,ia),k = 1,3)
|
|
|
|
! END DO
|
|
|
|
! END IF
|
|
|
|
30 FORMAT(3X,'STEP:',I7,1X,F10.6)
|
|
|
|
255 FORMAT(A3,2X,3(1X,E15.8))
|
|
|
|
252 FORMAT(3E14.6)
|
|
|
|
RETURN
|
|
|
|
END SUBROUTINE print_pos_in
|
2004-08-27 18:20:42 +08:00
|
|
|
|
|
|
|
SUBROUTINE printout_cell( iunit, nfi, h, simtime )
|
|
|
|
USE kinds
|
|
|
|
INTEGER :: iunit, nfi
|
|
|
|
REAL(dbl) :: h(3,3), simtime
|
|
|
|
INTEGER :: i, j
|
|
|
|
WRITE( iunit, 30 ) nfi, simtime
|
|
|
|
DO i = 1, 3
|
|
|
|
WRITE( iunit, 1000 ) (h(i,j),j=1,3)
|
|
|
|
END DO
|
|
|
|
30 FORMAT(3X,'STEP:',I7,1X,F10.6)
|
|
|
|
1000 format(3F14.8)
|
|
|
|
RETURN
|
2005-05-18 22:02:51 +08:00
|
|
|
END SUBROUTINE printout_cell
|
2004-08-27 18:20:42 +08:00
|
|
|
|
|
|
|
|
|
|
|
SUBROUTINE printout_stress( iunit, nfi, str, simtime )
|
|
|
|
USE kinds
|
|
|
|
INTEGER :: iunit, nfi
|
|
|
|
REAL(dbl) :: str(3,3), simtime
|
|
|
|
INTEGER :: i, j
|
|
|
|
WRITE( iunit, 30 ) nfi, simtime
|
|
|
|
DO i = 1, 3
|
|
|
|
WRITE( iunit, 1000 ) (str(i,j),j=1,3)
|
|
|
|
END DO
|
|
|
|
30 FORMAT(3X,'STEP:',I7,1X,F10.6)
|
|
|
|
1000 format(3(F18.8,1X))
|
|
|
|
RETURN
|
2005-05-18 22:02:51 +08:00
|
|
|
END SUBROUTINE printout_stress
|
2004-08-27 18:20:42 +08:00
|
|
|
|
2005-03-25 23:51:12 +08:00
|
|
|
END MODULE printout_base
|