quantum-espresso/PP/postproc.f90

!
! 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 .
!
!
!-----------------------------------------------------------------------
program postproc
  !-----------------------------------------------------------------------
  !
  !    This program reads the output file produced by pw.x
  !    extracts and calculates the desired quantity (rho, V, ...)
  !    writes it to a file for further processing or plotting
  !
  !    DESCRIPTION of the INPUT: see file pwdocs/INPUT_PP
  !
#include "f_defs.h"
  USE kinds, ONLY: DP
  USE cell_base, ONLY: bg
  USE ions_base, ONLY: nat, ntyp=>nsp, ityp, tau
  USE gvect
  USE ener, ONLY: ef
  USE vlocal, ONLY: strf
  USE io_files, ONLY: tmp_dir, nd_nmbr, prefix
#ifdef __PARA
  use para, ONLY: me
  use mp
#endif
  implicit none
  character(len=80) :: filplot

  integer :: plot_num, kpoint, kband, spin_component, ios
  logical :: stm_wfc_matching, lsign
  integer :: ionode_id = 0 

  real(kind=DP) :: emin, emax, sample_bias, z, dz
  ! directory for temporary files
  character(len=256) :: outdir

  namelist / inputpp / outdir, prefix, plot_num, stm_wfc_matching, &
       sample_bias, spin_component, z, dz, emin, emax, kpoint, kband,&
       filplot, lsign

  CHARACTER (LEN=80)  :: input_file
  INTEGER             :: nargs, iiarg, ierr, ilen
  INTEGER, EXTERNAL   :: iargc

  !
  call start_postproc (nd_nmbr)
  !
  !   set default values for variables in namelist
  !
  prefix = 'pwscf'
  outdir = './'
  filplot = 'pp.out' 
  plot_num = 0
  spin_component = 0
  sample_bias = 0.01d0
  z = 1.d0
  dz = 0.05d0
  stm_wfc_matching = .true.
  lsign=.false.
  emin = - 999.0d0
  emax = ef*13.6058d0

#ifdef __PARA
  if (me == 1)  then
#endif
  !
  ! ... Input from file ?
  !
  nargs = iargc()
  !
  DO iiarg = 1, ( nargs - 1 )
     !
     CALL getarg( iiarg, input_file )
     IF ( TRIM( input_file ) == '-input' .OR. &
          TRIM( input_file ) == '-inp'   .OR. &
          TRIM( input_file ) == '-in' ) THEN
        !
        CALL getarg( ( iiarg + 1 ) , input_file )
        OPEN ( UNIT = 5, FILE = input_file, FORM = 'FORMATTED', &
               STATUS = 'OLD', IOSTAT = ierr )
        CALL errore( 'iosys', 'input file ' // TRIM( input_file ) // &
                   & ' not found' , ierr )
        !
     END IF
     !
  END DO

  !
  !     reading the namelist inputpp
  !
  read (5, inputpp, err = 200, iostat = ios)
200 call errore ('postproc', 'reading inputpp namelist', abs (ios) )
  tmp_dir = trim(outdir)
#ifdef __PARA
  end if
  !
  ! ... Broadcast variables
  !
  CALL mp_bcast( tmp_dir, ionode_id )
  CALL mp_bcast( prefix, ionode_id )
  CALL mp_bcast( plot_num, ionode_id )
  CALL mp_bcast( stm_wfc_matching, ionode_id )
  CALL mp_bcast( sample_bias, ionode_id )
  CALL mp_bcast( spin_component, ionode_id )
  CALL mp_bcast( z, ionode_id )
  CALL mp_bcast( dz, ionode_id )
  CALL mp_bcast( emin, ionode_id )
  CALL mp_bcast( emax, ionode_id )
  CALL mp_bcast( kband, ionode_id )
  CALL mp_bcast( kpoint, ionode_id )
  CALL mp_bcast( filplot, ionode_id )
  CALL mp_bcast( lsign, ionode_id )
#endif
  !     Check of namelist variables
  !
  if (plot_num < 0 .or. plot_num > 13) call errore ('postproc', &
          'Wrong plot_num', abs (plot_num) )

  if ( (plot_num == 0 .or. plot_num == 1) .and.  &
       (spin_component < 0 .or. spin_component > 2) ) call errore &
         ('postproc', 'wrong value of spin_component', 1)

  if ( (plot_num == 13) .and.   &
       (spin_component < 0 .or. spin_component > 3) ) call errore &
          ('postproc', 'wrong spin_component', 1)


  if (plot_num == 10) then
     emin = emin / 13.6058d0
     emax = emax / 13.6058d0
  end if

  !
  !   Now allocate space for pwscf variables, read and check them.
  !
  call read_file
  call openfil_pp
  call struc_fact (nat, tau, ntyp, ityp, ngm, g, bg, nr1, nr2, nr3, &
       strf, eigts1, eigts2, eigts3)
  call init_us_1
  !
  !   Now do whatever you want
  !
  call punch_plot (filplot, plot_num, sample_bias, z, dz, &
       stm_wfc_matching, emin, emax, kpoint, kband, spin_component, lsign)
  !
  call stop_pp
  stop
end program postproc