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!
! Copyright (C) 2001-2009 Quantum ESPRESSO 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 .
!
!
!-----------------------------------------------------------------------
MODULE pp_module
CONTAINS
!-----------------------------------------------------------------------
SUBROUTINE extract (plot_files,plot_num)
!-----------------------------------------------------------------------
!
! Reads data produced by pw.x, computes the desired quantity (rho, V, ...)
! and writes it to a file (or multiple files) for further processing or
! plotting
!
! On return, plot_files contains a list of all written files.
!
! DESCRIPTION of the INPUT: see file Doc/INPUT_PP
!
USE kinds, ONLY : DP
USE cell_base, ONLY : bg
USE ener, ONLY : ef
USE ions_base, ONLY : nat, ntyp=>nsp, ityp, tau
USE gvect
USE fft_base, ONLY : dfftp
USE klist, ONLY : two_fermi_energies, degauss
USE vlocal, ONLY : strf
USE io_files, ONLY : tmp_dir, prefix
USE io_global, ONLY : ionode, ionode_id
USE noncollin_module, ONLY : i_cons
USE paw_variables, ONLY : okpaw
USE mp, ONLY : mp_bcast
USE mp_images, ONLY : intra_image_comm
USE constants, ONLY : rytoev
USE parameters, ONLY : npk
USE io_global, ONLY : stdout
!
IMPLICIT NONE
!
CHARACTER(LEN=256), EXTERNAL :: trimcheck
!
CHARACTER(len=256), DIMENSION(:), ALLOCATABLE, INTENT(out) :: plot_files
INTEGER, INTENT(out) :: plot_num
CHARACTER (len=2), DIMENSION(0:3) :: spin_desc = &
(/ ' ', '_X', '_Y', '_Z' /)
INTEGER :: kpoint(2), kband(2), spin_component(3), ios
LOGICAL :: lsign, needwf, dummy
REAL(DP) :: emin, emax, sample_bias, z, dz
REAL(DP) :: degauss_ldos, delta_e
CHARACTER(len=256) :: filplot
INTEGER :: plot_nkpt, plot_nbnd, plot_nspin, nplots
INTEGER :: iplot, ikpt, ibnd, ispin
! directory for temporary files
CHARACTER(len=256) :: outdir
NAMELIST / inputpp / outdir, prefix, plot_num, sample_bias, &
spin_component, z, dz, emin, emax, delta_e, degauss_ldos, kpoint, kband, &
filplot, lsign
!
! set default values for variables in namelist
!
prefix = 'pwscf'
CALL get_environment_variable( 'ESPRESSO_TMPDIR', outdir )
IF ( trim( outdir ) == ' ' ) outdir = './'
filplot = 'tmp.pp'
plot_num = -1
kpoint(2) = 0
kband(2) = 0
spin_component = 0
sample_bias = 0.01d0
z = 1.d0
dz = 0.05d0
lsign=.false.
emin = -999.0d0
emax = +999.0d0
delta_e=0.1d0
degauss_ldos=-999.0d0
!
ios = 0
!
IF ( ionode ) THEN
!
! reading the namelist inputpp
!
READ (5, inputpp, iostat = ios)
!
tmp_dir = trimcheck ( outdir )
!
ENDIF
!
CALL mp_bcast (ios, ionode_id, intra_image_comm)
!
IF ( ios /= 0) CALL errore ('postproc', 'reading inputpp namelist', abs(ios))
!
! ... Broadcast variables
!
CALL mp_bcast( tmp_dir, ionode_id, intra_image_comm )
CALL mp_bcast( prefix, ionode_id, intra_image_comm )
CALL mp_bcast( plot_num, ionode_id, intra_image_comm )
CALL mp_bcast( sample_bias, ionode_id, intra_image_comm )
CALL mp_bcast( spin_component, ionode_id, intra_image_comm )
CALL mp_bcast( z, ionode_id, intra_image_comm )
CALL mp_bcast( dz, ionode_id, intra_image_comm )
CALL mp_bcast( emin, ionode_id, intra_image_comm )
CALL mp_bcast( emax, ionode_id, intra_image_comm )
CALL mp_bcast( degauss_ldos, ionode_id, intra_image_comm )
CALL mp_bcast( delta_e, ionode_id, intra_image_comm )
CALL mp_bcast( kband, ionode_id, intra_image_comm )
CALL mp_bcast( kpoint, ionode_id, intra_image_comm )
CALL mp_bcast( filplot, ionode_id, intra_image_comm )
CALL mp_bcast( lsign, ionode_id, intra_image_comm )
!
! no task specified: do nothing and return
!
IF (plot_num == -1) THEN
ALLOCATE( plot_files(0) )
RETURN
ENDIF
!
IF (plot_num < 0 .or. plot_num > 22) CALL errore ('postproc', &
'Wrong plot_num', abs (plot_num) )
IF (plot_num == 7 .or. plot_num == 13 .or. plot_num==18) THEN
IF (spin_component(1) < 0 .or. spin_component(1) > 3) CALL errore &
('postproc', 'wrong spin_component', 1)
ELSEIF (plot_num == 10) THEN
IF (spin_component(1) < 0 .or. spin_component(1) > 2) CALL errore &
('postproc', 'wrong spin_component', 2)
ELSE
IF (spin_component(1) < 0 ) CALL errore &
('postproc', 'wrong spin_component', 3)
ENDIF
!
! Read xml file, allocate and initialize general variables
! If needed, allocate and initialize wavefunction-related variables
!
needwf=(plot_num==3).or.(plot_num==4).or.(plot_num==5).or.(plot_num==7).or. &
(plot_num==8).or.(plot_num==10)
CALL read_file_new ( needwf )
!
IF ( ( two_fermi_energies .or. i_cons /= 0) .and. &
( plot_num==3 .or. plot_num==4 .or. plot_num==5 ) ) &
CALL errore('postproc',&
'Post-processing with constrained magnetization is not available yet',1)
!
! Set default values for emin, emax, degauss_ldos
! Done here because ef, degauss must be read from file
IF (emin > emax) CALL errore('postproc','emin > emax',0)
IF (plot_num == 10) THEN
IF (emax == +999.0d0) emax = ef * rytoev
ELSEIF (plot_num == 3) THEN
IF (emin == -999.0d0) emin = ef * rytoev
IF (emax == +999.0d0) emax = ef * rytoev
IF (degauss_ldos == -999.0d0) THEN
WRITE(stdout, &
'(/5x,"degauss_ldos not set, defaults to degauss = ",f6.4, " eV")') &
degauss * rytoev
degauss_ldos = degauss * rytoev
ENDIF
ENDIF
! transforming all back to Ry units
emin = emin / rytoev
emax = emax / rytoev
delta_e = delta_e / rytoev
degauss_ldos = degauss_ldos / rytoev
! Number of output files depends on input
nplots = 1
IF (plot_num == 3) THEN
nplots=(emax-emin)/delta_e + 1
ELSEIF (plot_num == 7) THEN
IF (kpoint(2) == 0) kpoint(2) = kpoint(1)
plot_nkpt = kpoint(2) - kpoint(1) + 1
IF (kband(2) == 0) kband(2) = kband(1)
plot_nbnd = kband(2) - kband(1) + 1
IF (spin_component(2) == 0) spin_component(2) = spin_component(1)
plot_nspin = spin_component(2) - spin_component(1) + 1
nplots = plot_nbnd * plot_nkpt * plot_nspin
ENDIF
ALLOCATE( plot_files(nplots) )
plot_files(1) = filplot
!
! First handle plot_nums with multiple calls to punch_plot
!
IF (nplots > 1 .AND. plot_num == 3) THEN
! Local density of states on energy grid of spacing delta_e within [emin, emax]
DO iplot=1,nplots
WRITE(plot_files(iplot),'(A, I0.3)') TRIM(filplot), iplot
CALL punch_plot (TRIM(plot_files(iplot)), plot_num, sample_bias, z, dz, &
emin, degauss_ldos, kpoint, kband, spin_component, lsign)
emin=emin+delta_e
ENDDO
ELSEIF (nplots > 1 .AND. plot_num == 7) THEN
! Plot multiple KS orbitals in one go
iplot = 1
DO ikpt=kpoint(1), kpoint(2)
DO ibnd=kband(1), kband(2)
DO ispin=spin_component(1), spin_component(2)
WRITE(plot_files(iplot),"(A,A,I0.3,A,I0.3,A)") &
TRIM(filplot), "_K", ikpt, "_B", ibnd, TRIM(spin_desc(ispin))
CALL punch_plot (TRIM(plot_files(iplot)), plot_num, sample_bias, z, dz, &
emin, emax, ikpt, ibnd, ispin, lsign)
iplot = iplot + 1
ENDDO
ENDDO
ENDDO
ELSE
! Single call to punch_plot
IF (plot_num == 3) THEN
CALL punch_plot (filplot, plot_num, sample_bias, z, dz, &
emin, degauss_ldos, kpoint, kband, spin_component, lsign)
ELSE
CALL punch_plot (filplot, plot_num, sample_bias, z, dz, &
emin, emax, kpoint, kband, spin_component, lsign)
ENDIF
ENDIF
!
END SUBROUTINE extract
END MODULE pp_module
!
!-----------------------------------------------------------------------
PROGRAM pp
!-----------------------------------------------------------------------
!
! Program for data analysis and plotting. The two basic steps are:
! 1) read the output file produced by pw.x, extract and calculate
! the desired quantity (rho, V, ...)
! 2) write the desired quantity to file in a suitable format for
! various types of plotting and various plotting programs
! The two steps can be performed independently. Intermediate data
! can be saved to file in step 1 and read from file in step 2.
!
! DESCRIPTION of the INPUT : see file Doc/INPUT_PP.*
!
USE io_global, ONLY : ionode
USE mp_global, ONLY : mp_startup
USE environment,ONLY : environment_start, environment_end
USE chdens_module, ONLY : chdens
USE pp_module, ONLY : extract
!
IMPLICIT NONE
!
!CHARACTER(len=256) :: filplot
CHARACTER(len=256), DIMENSION(:), ALLOCATABLE :: plot_files
INTEGER :: plot_num
!
! initialise environment
!
#if defined(__MPI)
CALL mp_startup ( )
#endif
CALL environment_start ( 'POST-PROC' )
!
IF ( ionode ) CALL input_from_file ( )
!
CALL extract (plot_files, plot_num)
!
CALL chdens (plot_files, plot_num)
!
CALL environment_end ( 'POST-PROC' )
!
CALL stop_pp()
!
END PROGRAM pp
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