mirror of https://gitlab.com/QEF/q-e.git
93 lines
3.4 KiB
Fortran
93 lines
3.4 KiB
Fortran
!
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! Copyright (C) 2001-2003 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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!-----------------------------------------------------------------------
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subroutine plot_io (filplot, title, nrx1, nrx2, nrx3, nr1, nr2, &
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nr3, nat, ntyp, ibrav, celldm, at, gcutm, dual, ecut, plot_num, atm, &
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ityp, zv, tau, plot, iflag)
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!-----------------------------------------------------------------------
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!
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! iflag >0 : write header and the quantity to be plotted ("plot")
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! on file "filplot"
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! iflag= 0 : read only the header and not "plot"
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! iflag< 0 : read everything (requires that all variables that are
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! read are allocated with the correct dimensions!)
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!
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USE io_global, ONLY : stdout
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use parameters, only : DP
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implicit none
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character (len=*) :: filplot
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character (len=75) :: title
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integer :: nrx1, nrx2, nrx3, nr1, nr2, nr3, nat, ntyp, ibrav, &
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plot_num, ityp (ntyp), iflag, i
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character (len=3) :: atm(ntyp)
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real(kind=DP) :: celldm (6), gcutm, dual, ecut, zv (ntyp), tau (3, nat) &
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, plot (nrx1 * nrx2 * nrx3), at(3,3)
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!
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integer :: iunplot, ios, ipol, na, nt, ir, ndum
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if (filplot.eq.' ') call errore ('plot_io', 'filename missing', 1)
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!
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iunplot = 4
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if (iflag.gt.0) then
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WRITE( stdout, '(5x,"Writing data on file ",a)') filplot
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open (unit = iunplot, file = filplot, form = 'formatted', &
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status = 'unknown', err = 100, iostat = ios)
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else
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if (iflag.lt.0) then
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WRITE( stdout, '(5x,"Reading data from file ",a)') filplot
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else
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WRITE( stdout, '(5x,"Reading header from file ",a)') filplot
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endif
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open (unit = iunplot, file = filplot, form = 'formatted', &
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status = 'old', err = 100, iostat = ios)
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endif
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100 call errore ('plot_io', 'opening file '//filplot, abs (ios) )
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rewind (iunplot)
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if (iflag.gt.0) then
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write (iunplot, '(a)') title
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write (iunplot, '(8i8)') nrx1, nrx2, nrx3, nr1, nr2, nr3, nat, &
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ntyp
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write (iunplot, '(i6,6f12.8)') ibrav, celldm
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if (ibrav.eq.0) then
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do i = 1,3
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write ( iunplot, * ) ( at(ipol,i),ipol=1,3 )
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enddo
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endif
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write (iunplot, '(3f20.10,i6)') gcutm, dual, ecut, plot_num
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write (iunplot, '(i4,3x,a2,3x,f5.2)') &
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(nt, atm (nt), zv (nt), nt=1, ntyp)
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write (iunplot, '(i4,3x,3f15.9,3x,i2)') (na, &
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(tau (ipol, na), ipol = 1, 3), ityp (na), na = 1, nat)
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if (plot_num.ne.9) write (iunplot, '(5(1pe17.9))') (plot (ir) , &
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ir = 1, nrx1 * nrx2 * nr3)
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else
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read (iunplot, '(a)') title
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read (iunplot, * ) nrx1, nrx2, nrx3, nr1, nr2, nr3, nat, ntyp
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read (iunplot, * ) ibrav, celldm
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if (ibrav.eq.0) then
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do i = 1,3
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read ( iunplot, * ) ( at(ipol,i),ipol=1,3 )
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enddo
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endif
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read (iunplot, * ) gcutm, dual, ecut, plot_num
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if (iflag.lt.0) then
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read (iunplot, '(i4,3x,a2,3x,f5.2)') &
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(ndum, atm(nt), zv(nt), nt=1, ntyp)
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read (iunplot, *) (ndum, (tau (ipol, na), ipol = 1, 3), &
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ityp(na), na = 1, nat)
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read (iunplot, * ) (plot (ir), ir = 1, nrx1 * nrx2 * nr3)
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endif
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endif
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if (plot_num.ne.9) close (unit = iunplot)
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return
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end subroutine plot_io
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