mirror of https://gitlab.com/QEF/q-e.git
142 lines
4.4 KiB
Fortran
142 lines
4.4 KiB
Fortran
!
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! Copyright (C) 2001-2008 Quantum ESPRESSO 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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USE kinds, ONLY : DP
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USE ions_base, ONLY : nat, ityp, ntyp => nsp, atm, zv, tau
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USE io_global, ONLY : stdout, ionode
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USE run_info, ONLY : title
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USE fft_base, ONLY : dfftp
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USE scatter_mod, ONLY : gather_grid
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USE gvect, ONLY : gcutm
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USE gvecs, ONLY : dual
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USE cell_base, ONLY : bg, ibrav, celldm
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USE lsda_mod, ONLY : lsda
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USE noncollin_module, ONLY : nspin_mag
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USE output, ONLY : fildrho
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USE units_ph, ONLY : iudrho, lrdrho
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USE gvecw, ONLY : ecutwfc
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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(DP), ALLOCATABLE :: raux (:)
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! auxiliary vector
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COMPLEX(DP), ALLOCATABLE :: aux (:,:,:), aux1 (:,:,:)
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! auxiliary space to rotate the
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! induced charge
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#if defined (__MPI)
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! auxiliary vector
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REAL(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 (dfftp%nnr,nspin_mag,3))
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ALLOCATE (aux1 (dfftp%nnr,nspin_mag,3))
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ALLOCATE (raux (dfftp%nnr))
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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 (1,1,ipol), lrdrho, iudrho, ipol, - 1)
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ENDDO
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!
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! rotate the charge and transform to cartesian coordinates
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!
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aux1(:,:,:) = (0.0d0, 0.0d0)
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DO ipol = 1, 3
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DO jpol = 1, 3
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CALL daxpy (2 *dfftp%nnr, bg (ipol, jpol), aux (1,1,jpol), 1, &
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aux1 (1,1,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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!
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IF ( ionode ) THEN
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!
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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 needed quantities
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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)') dfftp%nr1x, dfftp%nr2x, dfftp%nr3x, dfftp%nr1, dfftp%nr2, dfftp%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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!
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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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raux (:) = DBLE (aux1 (:,1, ipol) )
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IF (lsda) CALL daxpy (dfftp%nnr, 1.d0, aux1 (1,2, ipol), 2, raux, 1)
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!
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#if defined (__MPI)
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ALLOCATE (raux1( dfftp%nr1x * dfftp%nr2x * dfftp%nr3x))
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CALL gather_grid (dfftp, raux, raux1)
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IF ( ionode ) WRITE (iunplot, '(5(1pe17.9))') &
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(raux1 (ir) , ir = 1, dfftp%nr1x * dfftp%nr2x * dfftp%nr3x)
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DEALLOCATE (raux1)
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#else
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WRITE (iunplot, '( 5( 1pe17.9 ) )') (raux (ir) , ir = 1, dfftp%nnr)
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#endif
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IF (ionode) 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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