mirror of https://gitlab.com/QEF/q-e.git
148 lines
4.0 KiB
Fortran
148 lines
4.0 KiB
Fortran
!
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! Copyright (C) 2001 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 punch_plot_e
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!-----------------------------------------------------------------------
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!
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! This subroutine writes on output the change of the charge density,
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! due to an electric field in a real space mesh which can be read
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! by chdens.f which cuts a bidimensional plane to plot contour level
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! or selects a line for a usual line plot. The routine produces
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! 3 files with the change of charge density due to perturbations in
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! three cartesian directions. The names of the files are
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! in the variable fildrho given in input.
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!
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#include "machine.h"
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USE io_global, ONLY : stdout
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use pwcom
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use parameters, only : DP
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use phcom
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#ifdef __PARA
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use para
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#endif
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implicit none
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integer :: plot_num, iunplot, ios, ipol, jpol, na, ir, nt
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! type of plot (not used)
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! unit of the plot file
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! integer variable for I/O contr
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! counter on polarizations
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! counter on polarizations
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! counter on atoms
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! counter on mesh points
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character :: caux * 1, filin * 80, which*2
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! used to compose the name
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! complete name of the file
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real(kind=DP), allocatable :: raux (:)
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! auxiliary vector
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complex(kind=DP), allocatable :: aux (:,:), aux1 (:,:)
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! auxiliary space to rotate the
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! induced charge
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#ifdef __PARA
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! auxiliary vector
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real(kind=DP), allocatable :: raux1 (:)
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#endif
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if (fildrho.eq.' ') return
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WRITE( stdout, '(/5x,"Calling punch_plot_e" )')
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WRITE( stdout, '(5x,"Writing on file ",a)') fildrho
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!
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! reads drho from the file
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!
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allocate (aux ( nrxx,3))
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allocate (aux1 ( nrxx,3))
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allocate (raux ( nrxx))
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!
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! reads the delta_rho on the aux variable
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!
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do ipol = 1, 3
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call davcio_drho (aux (1, ipol), lrdrho, iudrho, ipol, - 1)
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enddo
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!
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! symmetrize
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!
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#ifdef __PARA
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call psyme (aux)
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#else
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call syme (aux)
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#endif
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!
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! rotate the charge and transform to cartesian coordinates
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!
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call setv (6 * nrxx, 0.0d0, aux1, 1)
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do ipol = 1, 3
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do jpol = 1, 3
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call DAXPY (2 * nrxx, bg (ipol, jpol), aux (1, jpol), 1, aux1 (1, &
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ipol), 1)
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enddo
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enddo
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!
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! write on output the change of the charge
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!
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iunplot = 4
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which='_e'
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do ipol = 1, 3
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write (caux, '(i1)') ipol
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filin = trim(fildrho) //which//caux
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#ifdef __PARA
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if (me.eq.1.and.mypool.eq.1) then
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#endif
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open (unit = iunplot, file = filin, status = 'unknown', err = &
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100, iostat = ios)
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100 call errore ('plotout', 'opening file'//filin, abs (ios) )
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rewind (iunplot)
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!
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! Here we write some information quantity which are always necessa
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!
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! not used
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plot_num = - 1
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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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write (iunplot, '(3f20.10,i6)') gcutm, dual, ecutwfc, 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,3f14.10,3x,i2)') (na, &
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(tau (jpol, na), jpol = 1, 3), ityp (na), na = 1, nat)
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#ifdef __PARA
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endif
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#endif
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!
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! plot of the charge density
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!
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call DCOPY (nrxx, aux1 (1, ipol), 2, raux, 1)
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#ifdef __PARA
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allocate (raux1( nrx1 * nrx2 * nrx3))
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call gather (raux, raux1)
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if (me.eq.1.and.mypool.eq.1) write (iunplot, '(5(1pe17.9))') &
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(raux1 (ir) , ir = 1, nrx1 * nrx2 * nrx3)
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deallocate (raux1)
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#else
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write (iunplot, '( 5( 1pe17.9 ) )') (raux (ir) , ir = 1, nrxx)
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#endif
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close (unit = iunplot)
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enddo
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deallocate (raux)
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deallocate (aux1)
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deallocate (aux)
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return
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end subroutine punch_plot_e
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