mirror of https://gitlab.com/QEF/q-e.git
200 lines
6.1 KiB
Fortran
200 lines
6.1 KiB
Fortran
!
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! Copyright (C) 2001-2009 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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PROGRAM pp
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!-----------------------------------------------------------------------
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!
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! Program for data analysis and plotting. The two basic steps are:
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! 1) read the output file produced by pw.x, extract and calculate
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! the desired quantity (rho, V, ...)
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! 2) write the desired quantity to file in a suitable format for
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! various types of plotting and various plotting programs
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! The two steps can be performed independently. Intermediate data
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! can be saved to file in step 1 and read from file in step 2.
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!
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! DESCRIPTION of the INPUT : see file Doc/INPUT_PP.*
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!
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USE io_global, ONLY : ionode
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USE mp_global, ONLY : mp_startup
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USE environment,ONLY : environment_start
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!
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IMPLICIT NONE
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CHARACTER(len=256) :: filplot
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INTEGER :: plot_num
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!
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! initialise environment
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!
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#ifdef __PARA
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CALL mp_startup ( )
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#endif
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CALL environment_start ( 'POST-PROC' )
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!
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IF ( ionode ) CALL input_from_file ( )
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!
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CALL extract (filplot, plot_num)
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!
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CALL chdens (filplot, plot_num)
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!
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CALL stop_pp()
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!
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END PROGRAM pp
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!
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!-----------------------------------------------------------------------
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SUBROUTINE extract (filplot,plot_num)
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!-----------------------------------------------------------------------
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!
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! This subroutine reads the data for the output file produced by pw.x
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! extracts and calculates the desired quantity (rho, V, ...)
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! writes it to a file for further processing or plotting
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!
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! DESCRIPTION of the INPUT: see file Doc/INPUT_PP
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!
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USE kinds, ONLY : DP
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USE cell_base, ONLY : bg
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USE ener, ONLY : ef
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USE ions_base, ONLY : nat, ntyp=>nsp, ityp, tau
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USE gvect
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USE grid_dimensions, ONLY : nr1, nr2, nr3
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USE klist, ONLY : two_fermi_energies
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USE vlocal, ONLY : strf
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USE io_files, ONLY : tmp_dir, prefix, trimcheck
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USE io_global, ONLY : ionode, ionode_id
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USE mp_global, ONLY : nproc, nproc_pool, nproc_file, nproc_pool_file
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USE control_flags, ONLY : twfcollect
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USE noncollin_module, ONLY : i_cons
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USE paw_variables, ONLY : okpaw
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USE mp, ONLY : mp_bcast
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IMPLICIT NONE
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CHARACTER(len=256), INTENT(out) :: filplot
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INTEGER, INTENT(out) :: plot_num
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INTEGER :: kpoint, kband, spin_component, ios
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LOGICAL :: lsign, needwf
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REAL(DP) :: emin, emax, sample_bias, z, dz, epsilon
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! directory for temporary files
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CHARACTER(len=256) :: outdir
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NAMELIST / inputpp / outdir, prefix, plot_num, sample_bias, &
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spin_component, z, dz, emin, emax, kpoint, kband, &
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filplot, lsign, epsilon
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!
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! set default values for variables in namelist
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!
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prefix = 'pwscf'
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CALL get_env( 'ESPRESSO_TMPDIR', outdir )
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IF ( trim( outdir ) == ' ' ) outdir = './'
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filplot = 'tmp.pp'
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plot_num = -1
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spin_component = 0
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sample_bias = 0.01d0
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z = 1.d0
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dz = 0.05d0
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lsign=.false.
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emin = -999.0d0
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emax = +999.0d0
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epsilon=1.d0
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!
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ios = 0
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!
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IF ( ionode ) THEN
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!
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! reading the namelist inputpp
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!
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READ (5, inputpp, iostat = ios)
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!
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tmp_dir = trimcheck ( outdir )
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!
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ENDIF
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!
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CALL mp_bcast (ios, ionode_id)
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!
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IF ( ios /= 0) CALL errore ('postproc', 'reading inputpp namelist', abs(ios))
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!
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! ... Broadcast variables
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!
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CALL mp_bcast( tmp_dir, ionode_id )
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CALL mp_bcast( prefix, ionode_id )
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CALL mp_bcast( plot_num, ionode_id )
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CALL mp_bcast( sample_bias, ionode_id )
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CALL mp_bcast( spin_component, ionode_id )
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CALL mp_bcast( z, ionode_id )
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CALL mp_bcast( dz, ionode_id )
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CALL mp_bcast( emin, ionode_id )
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CALL mp_bcast( emax, ionode_id )
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CALL mp_bcast( kband, ionode_id )
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CALL mp_bcast( kpoint, ionode_id )
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CALL mp_bcast( filplot, ionode_id )
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CALL mp_bcast( lsign, ionode_id )
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CALL mp_bcast( epsilon, ionode_id )
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!
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! no task specified: do nothing and return
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!
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IF (plot_num == -1) RETURN
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!
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IF (plot_num < 0 .or. plot_num > 18) CALL errore ('postproc', &
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'Wrong plot_num', abs (plot_num) )
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IF (plot_num == 7 .or. plot_num == 13 .or. plot_num==18) THEN
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IF (spin_component < 0 .or. spin_component > 3) CALL errore &
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('postproc', 'wrong spin_component', 1)
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ELSEIF (plot_num == 10) THEN
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IF (spin_component < 0 .or. spin_component > 2) CALL errore &
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('postproc', 'wrong spin_component', 2)
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ELSE
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IF (spin_component < 0 ) CALL errore &
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('postproc', 'wrong spin_component', 3)
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ENDIF
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!
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! Now allocate space for pwscf variables, read and check them.
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!
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CALL read_file ( )
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needwf=(plot_num==3).or.(plot_num==4).or.(plot_num==5).or.(plot_num==7).or. &
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(plot_num==8).or.(plot_num==10)
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IF (nproc /= nproc_file .and. .not. twfcollect .and. needwf) &
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CALL errore('postproc',&
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'pw.x run with a different number of processors. Use wf_collect=.true.',1)
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IF (nproc_pool /= nproc_pool_file .and. .not. twfcollect .and. needwf) &
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CALL errore('postproc',&
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'pw.x run with a different number of pools. Use wf_collect=.true.',1)
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IF ( ( two_fermi_energies .or. i_cons /= 0) .and. &
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( plot_num==3 .or. plot_num==4 .or. plot_num==5 ) ) &
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CALL errore('postproc',&
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'Post-processing with constrained magnetization is not available yet',1)
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! IF (okpaw) CALL errore('postproc', &
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! 'post-processing paw routines not yet tested',1)
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CALL openfil_pp ( )
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CALL struc_fact (nat, tau, ntyp, ityp, ngm, g, bg, nr1, nr2, nr3, &
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strf, eigts1, eigts2, eigts3)
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! CALL init_us_1 ( )
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!
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! The following line sets emax to its default value if not set
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! It is done here because Ef must be read from file
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!
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IF (emax == +999.0d0) emax = ef
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IF (plot_num == 10) THEN
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emin = emin / 13.6058d0
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emax = emax / 13.6058d0
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ENDIF
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!
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!
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! Now do whatever you want
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!
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CALL punch_plot (filplot, plot_num, sample_bias, z, dz, &
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emin, emax, kpoint, kband, spin_component, lsign, epsilon)
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!
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END SUBROUTINE extract
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