/usr/share/xcrysden/Tcl/fs/genFSInit.tcl is in xcrysden-data 1.5.60-1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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# Author: #
# ------ #
# Anton Kokalj Email: Tone.Kokalj@ijs.si #
# Department of Physical and Organic Chemistry Phone: x 386 1 477 3523 #
# Jozef Stefan Institute Fax: x 386 1 477 3811 #
# Jamova 39, SI-1000 Ljubljana #
# SLOVENIA #
# #
# Source: $XCRYSDEN_TOPDIR/Tcl/genFSInit.tcl
# ------ #
# Copyright (c) 1996-2003 by Anton Kokalj #
#############################################################################
proc genFSInit {file} {
#
# logo window
#
if { [winfo exists .title] } {
destroy .title
}
XCRYSDEN_Logo $file
#
# read the BXSF file
#
set spin [FS_readBXSF $file]
#
# select bands for Fermi surface plotting ...
#
FS_bandSelect $spin
#
# render Fermi surface ...
#
FS_GoFermi $spin
}
proc FS_readBXSF {file} {
global wn fs xcMisc system
set file [gunzipXSF $file]
#
# lets read (band)XSF file; xc_readband return info structure which look
# like:
#
# 1 { grid_index 3D grid_ident grid_nband 1 {subgrid0_ident}}
set spin {}
#
# we must construct normal XSF file out of BXSF file and
# run fsReadBXSF program to construct lattice vectors and Brillouin zone
#
if { [catch {exec $system(BINDIR)/fsReadBXSF $file \
$system(SCRDIR)/bxsf2xsf.xsf}] } {
tk_dialog [WidgetName] ERROR "ERROR: an error occured while executing fsReadBXSF program" error 0 OK
exit
}
xc_readXSF $system(SCRDIR)/bxsf2xsf.xsf
#
# now read the BXSF file
#
set fs(titlefile) $file
set sinfo [xc_readbandXSF $file]
if { $sinfo == "" } {
ErrorDialog "error reading the BXSF file: $file"
return -code return
}
# parse $sinfo
set slist [lindex $sinfo 1]
set fs($spin,nbands) [lindex $slist 3]
set fs($spin,grid_index) [lindex $slist 0]
set fs($spin,grid_subindex) [expr [lindex $slist 4] - 1]
if { ! [info exists fs(Efermi)] } {
# read the Fermi level from BXSF file if it exists,
# otherwise set it to zero
set fs(Efermi) [_FSGetFermiEnergy $file]
}
#
# 1. set MIN & MAX values of the band-grids
# 2. write a band-widths file
#
set fs($spin,bandwidthfile) [file join $system(SCRDIR) band_widths.dat]
set bwID [open $fs($spin,bandwidthfile) w]
puts $bwID $fs($spin,nbands)
for {set i 1} {$i <= $fs($spin,nbands)} {incr i} {
set fs($spin,$i,band_selected) 1
set fs($spin,$i,minE) [xc_gridvalue min $fs($spin,grid_index) [expr $i - 1]]
set fs($spin,$i,maxE) [xc_gridvalue max $fs($spin,grid_index) [expr $i - 1]]
set fs($spin,$i,isolevel) $fs(Efermi)
putsFlush stderr "Reading band: $i Min-value: $fs($spin,$i,minE) Max-value: $fs($spin,$i,maxE)"
puts $bwID [format "%3d %13.6e %13.6e" $i $fs($spin,$i,minE) $fs($spin,$i,maxE)]
}
close $bwID
return $spin
}
proc _FSGetFermiEnergy {file} {
putsFlush stderr "Querying for fermi energy ..."
set fID [open $file r]
while { 1 } {
set line [gets $fID]
#putsFlush stderr "Line: $line"
if { [string match -nocase *FERMI*ENERGY* $line] } {
set fermi [lindex $line end]
break
}
if { [eof $fID] } {
set fermi 0.0
break
}
}
close $fID
putsFlush stderr " FERMI ENERGY set to $fermi"
if { ! [string is double $fermi] } {
set fermi 0.0
}
return $fermi
}
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