the gnubands.f90 file is
------------------------------------------------------------------------
!
! Copyright (C) 1996-2016 The SIESTA group
! This file is distributed under the terms of the
! GNU General Public License: see COPYING in the top directory
! or
http://www.gnu.org/copyleft/gpl.txt.
! See Docs/Contributors.txt for a list of contributors.
!
program gnubands
!
! Processes a "SystemLabel.bands" file to produce a data file suitable for
! plotting by Gnuplot
!
! This is an update of the venerable "gnubands.f" program, adding options
! to specify a subset of the bands contained in the .bands file, select
! spin, and more.
!
! A. Garcia, May 2012, 2015
!
! See also the "fatbands" functionality provided by the program "fat" in
! directory Util/COOP and the program "eigfat2plot" in this directory.
!
! Updated to be able to extract an energy range and automatic Ef shift
! Bugfix for max_bands. It was required that one supplied the -B
! option, else it was not set.
!
! Nick Papior, April 2013, 2016
use m_getopts
use f2kcli
implicit none
integer, parameter :: dp = selected_real_kind(10,100)
integer :: nk, nspin, nband, ik, is, ib
integer :: min_spin, max_spin
real(dp), allocatable :: e(:,:,
, k(
real(dp) :: ef, kmin, kmax, emin, emax
real(dp) :: dummy, delta
integer :: spin_idx
integer :: min_band = 1
integer :: max_band = huge(1)
logical :: min_band_set = .false.
logical :: max_band_set = .false.
integer :: bands_u = 100 ! Some compilers use 1 for special things
integer :: n_opts, iostat, nargs, nlabels
character(len=132) :: opt_name, opt_arg
character(len=132) :: bandfile, outfile
integer :: iout, gnuout
integer :: nbands
logical :: add_new_line, gnu_ticks
logical :: Fermi_shift, emin_set, emax_set
! Number of lines
integer :: nlines
real(dp), allocatable :: listk(
character(len=8), allocatable :: labels(
Fermi_shift = .false.
emin_set = .false.
emax_set = .false.
spin_idx = 0
gnu_ticks = .false.
! Define output
iout = 6
gnuout = 0
outfile = ' '
! Process options
n_opts = 0
do
call getopts('hb:GB:Fe:E
:s:',opt_name,opt_arg,n_opts,iostat)
if (iostat /= 0) exit
select case(opt_name)
case ('G')
gnu_ticks = .true.
case ('s')
read(opt_arg,*) spin_idx
case ('F')
Fermi_shift = .true.
case ('e')
emin_set = .true.
read(opt_arg,*) emin
case ('E')
emax_set = .true.
read(opt_arg,*) emax
case ('b')
read(opt_arg,*) min_band
min_band_set = .true.
case ('B')
read(opt_arg,*) max_band
max_band_set = .true.
case ('o')
outfile = opt_arg
gnuout = 6
iout = 123
case ('h')
call manual()
STOP
case ('?',':')
write(0,*) "Invalid option: ", opt_arg(1:1)
call manual()
STOP
end select
enddo
nargs = command_argument_count()
nlabels = nargs - n_opts + 1
if (nlabels == 0) then
! Reads in from pipe
bands_u = 5
else if (nlabels == 1) then
call get_command_argument(n_opts,value=bandfile,status=iostat)
if (iostat /= 0) then
STOP "Cannot get bands file"
end if
else if (nlabels /= 1) then
call manual()
STOP
end if
! If the file-unit is now std-in, then we should open the file
if ( bands_u /= 5 ) then
open(bands_u,file=trim(bandfile), &
status='old',action="read",position="rewind")
end if
read(bands_u,*) ef
read(bands_u,*) kmin, kmax
if ( emin_set .and. emax_set ) then
read(bands_u,*) dummy, dummy
else if ( emin_set ) then
read(bands_u,*) dummy, emax
else if ( emax_set ) then
read(bands_u,*) emin, dummy
else
read(bands_u,*) emin, emax
end if
read(bands_u,*) nband, nspin, nk
min_spin = 1
max_spin = nspin
if ( spin_idx /= 0 ) then
if ( spin_idx < 1 .and. nspin < spin_idx ) then
write(0,"(a)") " ** Selected spin does not exist..."
stop
end if
min_spin = spin_idx
max_spin = spin_idx
end if
if (min_band_set .and. (min_band < 1)) then
write(0,"(a)") " ** Min_band implicitly reset to 1..."
min_band = 1
endif
if (min_band_set .and. (min_band > nband)) then
write(0,"(a,2i5)") " ** Min_band is too large (min_band, nband):", min_band, nband
STOP
endif
if ( max_band > nband ) then
if ( max_band_set ) then
write(0,"(a,2i5)") " ** Max_band is too large (max_band, nband):", max_band, nband
write(0,"(a)") " ** Max_band will be effectively reset to its maximum allowed value"
end if
max_band = nband
endif
if (max_band_set .and. (max_band < max(1,min_band))) then
write(0,"(a,2i5)") " ** Max_band is less than min_band: (max_band, eff min_band):", &
max_band, max(1,min_band)
STOP
endif
allocate(k(nk))
allocate(e(nband,nspin,nk))
read(bands_u,*) (k(ik),((e(ib,is,ik),ib=1,nband), is=1,nspin), ik=1,nk)
! Read in optional strings for the band lines
if ( gnu_ticks ) then
read(bands_u,*,iostat=is) nlines
if ( nlines > 0 ) then
allocate(listk(nlines))
allocate(labels(nlines))
else
! Errors in reading the ticks
write(0,'(a)') '*** Could not read number of labels used for GNUplot...'
gnu_ticks = .false.
end if
end if
if ( gnu_ticks ) then
do ik = 1 , nlines
read(bands_u,*,iostat=is) listk(ik), labels(ik)
end do
end if
! We can not close std-in
if ( bands_u /= 5 ) then
close(bands_u)
end if
if ( Fermi_shift ) then
e = e - ef
end if
nbands = max_band - min_band + 1
if ( iout /= 6 ) then
! open output file(s)
open( iout, file = trim(outfile), &
status='replace', action='write')
is = index(outfile, '.')
if ( is == 0 ) then
! just make gnuout the default
is = len_trim(outfile) + 1
end if
if ( gnu_ticks ) &
open( gnuout, file = outfile(1:is-1)//'.gplot', &
status='replace', action='write')
end if
write(iout,"(2a)") '# GNUBANDS: Utility for SIESTA to transform ', &
'bands output into Gnuplot format'
write(iout,"(a)") '#'
write(iout,"(2a)") '# ', &
' Emilio Artacho, Feb. 1999'
write(iout,"(2a)") '# ', &
' Alberto Garcia, May 2012'
write(iout,"(2a)") '# ', &
'Nick Papior, April 2013, July 2016'
write(iout,"(2a)") '# ------------------------------------------', &
'--------------------------------'
if ( spin_idx > 0 ) then
write(iout,"(a,i0)") '# Only bands for spin ',spin_idx
else if ( nspin > 1 ) then
write(iout,"(a)") '# Bands for all spins'
end if
if ( Fermi_shift ) then
write(iout,"(a,2(tr1,f10.4))") '# E_F / orig = ', 0._dp, Ef
else
write(iout,"(a,f10.4)") '# E_F = ', Ef
end if
write(iout,"(a,2f10.4)") '# k_min, k_max = ', kmin, kmax
write(iout,"(a,2f10.4)") '# E_min, E_max = ', emin, emax
write(iout,"(a,3i6)") '# Nbands, Nspin, Nk = ', nband, nspin, nk
write(iout,"(a,2i6)") '# Using min_band, max_band = ', min_band, max_band
write(iout,"(a,i6)") '# Total number of bands = ', nbands
write(iout,"(a)") '#'
write(iout,"(a)") '# k E'
write(iout,"(2a,/)") '# ------------------------------------------', &
'--------------------------------'
delta = 1.0e-5_dp
do is = min_spin, max_spin
do ib = min_band, max_band
add_new_line = .false.
do ik = 1 , nk
! We will only write out in an energy range
if ( emin-delta <= e(ib,is,ik) .and. e(ib,is,ik) <= emax+delta ) then
add_new_line = .true.
! write spin variable to differentiate
write(iout,"(2f14.6,i3)") k(ik), e(ib,is,ik), is
end if
end do
! If the energy range has no contribution of this
! band, then do not add new-lines
if ( add_new_line ) write(iout,'(/)')
end do
end do
if ( gnu_ticks ) then
! Print out the tick-marks on stderr
write(gnuout,'(a)',advance='no') 'set xtics ('
do ik = 1 , nlines
write(gnuout,'(a,tr1,f9.6)',advance='no') &
'"'//trim(labels(ik))//'"', listk(ik)
if ( ik < nlines ) write(gnuout,'(a)',advance='no') ', '
end do
write(gnuout,'(a)') ')'
if ( iout /= 6 ) then
write(gnuout,'(3a)') 'plot "',trim(outfile),'" using 1:2:3 with lines lc variable'
else
write(gnuout,'(a)') 'plot "bands.dat" using 1:2:3 with lines lc variable'
end if
write(gnuout,'(a)') '# -- Use line below for single-color'
if ( iout /= 6 ) then
write(gnuout,'(3a)') '#plot "',trim(outfile),'" with lines'
else
write(gnuout,'(a)') 'plot "bands.dat" using 1:2:3 with lines lc variable'
end if
end if
contains
subroutine manual()
write(0,'(a)') ' Usage: gnubands [options] [bandsfile|PIPE]'
write(0,*) ! new line
write(0,'(a)') ' bandsfile : SystemLabel.bands'
write(0,'(a)') ' PIPE : < SystemLabel.bands'
write(0,*) ! new line
write(0,'(a)') ' Options:'
write(0,*) ! new line
write(0,'(a)') ' -h : print help'
write(0,'(a)') ' -G : print GNUplot commands for correct labels to stderr'
write(0,'(a)') ' Suggested usage: prog options 2> bands.gplot 1> bands.dat'
write(0,'(a)') ' gnubands [options] 1> bands.dat 2> bands.gplot'
write(0,'(a)') ' and then:'
write(0,'(a)') ' gnuplot -persist bands.gplot'
write(0,'(a)') ' -s arg : only plot selected spin bands [1,nspin]'
write(0,'(a)') ' -F : shift energy to Fermi-level'
write(0,'(a)') ' -b arg : first band to write'
write(0,'(a)') ' -B arg : last band to write'
write(0,'(a)') ' -e arg : minimum energy to write'
write(0,'(a)') ' : If -F set, will be with respect'
write(0,'(a)') ' : to Fermi level'
write(0,'(a)') ' -E arg : maximum energy to write'
write(0,'(a)') ' : Note, see -e'
write(0,'(a)') ' -o file : specify output file (instead of piping)'
write(0,'(a)') ' : if used with -G a file name file.gplot will be created'
end subroutine manual
end program gnubands
--------------------------------------------------------------------------------------------------------------------------------------
the si_bandpoints.bands file is
-3.7998883470377001
-15.946367221481440 55.440693710210319
26 1 3
0.00000 0.00000 0.00000 -15.9464 -4.0603 -4.0603 -4.0572 -1.5607 -1.5475 -1.5475 -0.5882
4.1943 4.1943 7.8506 7.8633 7.8633 9.4111 21.8867 21.8867
21.8914 22.8864 22.8864 33.6586 38.5628 38.5686 38.5686 44.8605
44.8605 44.8618
0.61232 0.00000 0.00000 -11.9645 -11.9552 -7.0392 -7.0377 -3.4311 -3.4204 5.9627 5.9726
7.6387 7.6419 8.9352 8.9404 9.1699 9.1735 17.4694 17.4724
18.6768 18.6793 19.7462 19.7476 28.0790 28.0841 41.9624 41.9645
50.3109 50.3719
0.61232 0.30616 0.00000 -11.7928 -11.7830 -8.0617 -8.0610 0.2518 0.2568 0.9522 0.9651
6.8004 6.8064 9.3229 9.3241 14.6616 14.6666 15.7178 15.7239
17.9836 17.9918 21.9271 21.9346 26.5364 26.5439 41.4603 41.4831
55.4118 55.4407
-------------------------------------------------------------------------------------------------------------------------
