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!
! Copyright (C) 2001-2003 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 plot_io (filplot, title, nr1x, nr2x, nr3x, nr1, nr2, &
nr3, nat, ntyp, ibrav, celldm, at, gcutm, dual, ecut, plot_num, atm, &
ityp, zv, tau, plot, iflag)
!-----------------------------------------------------------------------
!
! iflag >0 : write header and the quantity to be plotted ("plot")
! to file "filplot"
! iflag< 0 : read everything (requires that all variables that are
! read are allocated with the correct dimensions!)
!
USE io_global, ONLY : stdout
USE kinds, only : DP
implicit none
character (len=*) :: filplot
character (len=75) :: title
! integer :: nr1x, nr2x, nr3x, nr1, nr2, nr3, nat, ntyp, ibrav, &
! plot_num, ityp (nat), iflag, i
integer :: nr1x, nr2x, nr3x, nr1, nr2, nr3, nat, ntyp, ibrav, &
plot_num, ityp (*), iflag, i
character (len=3) :: atm(*)
! real(DP) :: celldm (6), gcutm, dual, ecut, zv (ntyp), tau (3, nat) &
! , plot (nr1x * nr2x * nr3x), at(3,3)
real(DP) :: celldm (6), gcutm, dual, ecut, zv (*), tau (3, *) &
, plot (*), at(3,3)
!
integer :: iunplot, ios, ipol, na, nt, ir, ndum
!
if (filplot == ' ') call errore ('plot_io', 'filename missing', 1)
!
iunplot = 4
if (iflag == 0 ) call errore('plot_io',&
' iflag==0 not allowed, use read_io_header ',1)
if (iflag > 0) then
WRITE( stdout, '(5x,"Writing data to file ",a)') TRIM(filplot)
open (unit = iunplot, file = filplot, form = 'formatted', &
status = 'unknown', err = 100, iostat = ios)
else
WRITE( stdout, '(5x,"Reading data from file ",a)') TRIM(filplot)
open (unit = iunplot, file = filplot, form = 'formatted', &
status = 'old', err = 100, iostat = ios)
endif
100 call errore ('plot_io', 'opening file '//TRIM(filplot), abs (ios) )
rewind (iunplot)
if (iflag > 0) then
write (iunplot, '(a)') title
write (iunplot, '(8i8)') nr1x, nr2x, nr3x, nr1, nr2, nr3, nat, ntyp
write (iunplot, '(i6,2x,6f16.8)') ibrav, celldm
if (ibrav == 0) then
do i = 1,3
write ( iunplot, * ) ( at(ipol,i),ipol=1,3 )
enddo
endif
write (iunplot, '(3f20.10,i6)') gcutm, dual, ecut, plot_num
write (iunplot, '(i4,3x,a2,3x,f5.2)') &
(nt, atm (nt), zv (nt), nt=1, ntyp)
write (iunplot, '(i4,3x,3f15.9,3x,i2)') (na, &
(tau (ipol, na), ipol = 1, 3), ityp (na), na = 1, nat)
write (iunplot, '(5(1pe17.9))') (plot (ir) , ir = 1, nr1x * nr2x * nr3)
else
read (iunplot, '(a)') title
read (iunplot, * ) nr1x, nr2x, nr3x, nr1, nr2, nr3, nat, ntyp
read (iunplot, * ) ibrav, celldm
if (ibrav == 0) then
do i = 1,3
read ( iunplot, * ) ( at(ipol,i),ipol=1,3 )
enddo
endif
read (iunplot, * ) gcutm, dual, ecut, plot_num
read (iunplot, '(i4,3x,a2,3x,f5.2)') &
(ndum, atm(nt), zv(nt), nt=1, ntyp)
read (iunplot, *) (ndum, (tau (ipol, na), ipol = 1, 3), &
ityp(na), na = 1, nat)
read (iunplot, * ) (plot (ir), ir = 1, nr1x * nr2x * nr3)
endif
close (unit = iunplot)
return
end subroutine plot_io
!-----------------------------------------------------------------------
subroutine read_io_header(filplot, title, nr1x, nr2x, nr3x, nr1, nr2, nr3, &
nat, ntyp, ibrav, celldm, at, gcutm, dual, ecut, plot_num)
!-----------------------------------------------------------------------
!
! read header of file "filplot"
!
USE io_global, ONLY : stdout
USE kinds, only : DP
implicit none
character (len=*) :: filplot
character (len=75) :: title
integer :: nr1x, nr2x, nr3x, nr1, nr2, nr3, nat, ntyp, ibrav, plot_num, i
real(DP) :: celldm (6), gcutm, dual, ecut, at(3,3)
!
integer :: iunplot, ios, ipol
!
if (filplot == ' ') call errore ('read_io_h', 'filename missing', 1)
!
iunplot = 4
WRITE( stdout, '(5x,"Reading header from file ",a)') TRIM(filplot)
open (unit = iunplot, file = filplot, form = 'formatted', &
status = 'old', err = 100, iostat = ios)
100 call errore ('plot_io', 'opening file '//TRIM(filplot), abs (ios) )
rewind (iunplot)
read (iunplot, '(a)') title
read (iunplot, * ) nr1x, nr2x, nr3x, nr1, nr2, nr3, nat, ntyp
read (iunplot, * ) ibrav, celldm
if (ibrav == 0) then
do i = 1,3
read ( iunplot, * ) ( at(ipol,i),ipol=1,3 )
enddo
endif
read (iunplot, * ) gcutm, dual, ecut, plot_num
close (unit = iunplot)
return
end subroutine read_io_header
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