mirror of https://gitlab.com/QEF/q-e.git
129 lines
4.8 KiB
Fortran
129 lines
4.8 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, nr1x, nr2x, nr3x, 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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!! * \(\text{iflag}>0\) : write header and the quantity to be plotted ("plot")
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!! to file "filplot";
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!! * \(\text{iflag}<0\) : 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 kinds, 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 :: nr1x, nr2x, nr3x, nr1, nr2, nr3, nat, ntyp, ibrav, &
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! plot_num, ityp (nat), iflag, i
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integer :: nr1x, nr2x, nr3x, nr1, nr2, nr3, nat, ntyp, ibrav, &
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plot_num, ityp (*), iflag, i
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character (len=*) :: atm(*)
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! real(DP) :: celldm (6), gcutm, dual, ecut, zv (ntyp), tau (3, nat) &
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! , plot (nr1x * nr2x * nr3x), at(3,3)
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real(DP) :: celldm (6), gcutm, dual, ecut, zv (*), tau (3, *) &
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, plot (*), at(3,3)
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!
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integer :: iunplot, ios, ipol, na, nt, ir, ndum
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!
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if (filplot == ' ') call errore ('plot_io', 'filename missing', 1)
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!
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iunplot = 4
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if (iflag == 0 ) call errore('plot_io',&
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' iflag==0 not allowed, use read_io_header ',1)
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if (iflag > 0) then
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WRITE( stdout, '(5x,"Writing data to file ",a)') TRIM(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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WRITE( stdout, '(5x,"Reading data from file ",a)') TRIM(filplot)
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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 '//TRIM(filplot), abs (ios) )
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rewind (iunplot)
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if (iflag > 0) then
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write (iunplot, '(a)') title
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write (iunplot, '(8i8)') nr1x, nr2x, nr3x, nr1, nr2, nr3, nat, ntyp
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write (iunplot, '(i6,2x,6f16.8)') ibrav, celldm
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if (ibrav == 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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write (iunplot, '(5(1pe17.9))') (plot (ir) , ir = 1, nr1x * nr2x * nr3)
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else
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read (iunplot, '(a)') title
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read (iunplot, * ) nr1x, nr2x, nr3x, nr1, nr2, nr3, nat, ntyp
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read (iunplot, * ) ibrav, celldm
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if (ibrav == 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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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, nr1x * nr2x * nr3)
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endif
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close (unit = iunplot)
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return
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end subroutine plot_io
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!-----------------------------------------------------------------------
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subroutine read_io_header(filplot, title, nr1x, nr2x, nr3x, nr1, nr2, nr3, &
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nat, ntyp, ibrav, celldm, at, gcutm, dual, ecut, plot_num)
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!-----------------------------------------------------------------------
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!! Read header of file \(\text{filplot}\).
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!
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USE io_global, ONLY : stdout
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USE kinds, 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 :: nr1x, nr2x, nr3x, nr1, nr2, nr3, nat, ntyp, ibrav, plot_num, i
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real(DP) :: celldm (6), gcutm, dual, ecut, at(3,3)
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!
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integer :: iunplot, ios, ipol
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!
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if (filplot == ' ') call errore ('read_io_h', 'filename missing', 1)
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!
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iunplot = 4
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WRITE( stdout, '(5x,"Reading header from file ",a)') TRIM(filplot)
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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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100 call errore ('plot_io', 'opening file '//TRIM(filplot), abs (ios) )
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rewind (iunplot)
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read (iunplot, '(a)') title
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read (iunplot, * ) nr1x, nr2x, nr3x, nr1, nr2, nr3, nat, ntyp
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read (iunplot, * ) ibrav, celldm
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if (ibrav == 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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close (unit = iunplot)
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return
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end subroutine read_io_header
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