/usr/share/xcrysden/Tcl/dos.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/dos.tcl
# ------ #
# Copyright (c) 1996--2004 by Anton Kokalj #
#############################################################################
proc DOSSGraph { NPRO } {
global prop ftn25 grafdata grafsize graf system
set fileID [open $prop(dir)/$prop(file)25 r]
#
# query GrapherID
#
set gID [NextGrapherID]
xcDebug "GrapherID:: -- $gID --"
set Ymax 0.0
if { $prop(type_of_run) == "UHF" } {
set N_segm 2
} else {
set N_segm 1
}
# first PROJECTED DOS, if any
set grafdata($gID,N_text) 0
for {set j 1} {$j <= $N_segm} {incr j} {
set i 1; # don't change
for {} {$i <= $NPRO} {incr i} {
xcDebug "DOSSGraph:: i=$i, j=$j"
ReadFTN25 DOSS $fileID $gID $j $i
if { $ftn25(Ymax) > $Ymax } { set Ymax $ftn25(Ymax) }
if { $prop(type_of_run) == "UHF" && abs($ftn25(Ymin)) > $Ymax } {
set Ymax abs($ftn25(Ymin))
}
}
# now TOTAL DOS
ReadFTN25 DOSS $fileID $gID $j $i
}
for {set i 1} {$i <= $NPRO} {incr i} {
# someday makes this better
set atoms ""
set AOs ""
if { $prop(N,$i) < 0 } {
append atoms "$prop(NDM,$i) "
set grafdata($gID,text$i) \
"DOS projected to atoms: $atoms"
incr grafdata($gID,N_text)
} else {
append AOs "$prop(NDM,$i) "
set grafdata($gID,text$i) \
"DOS projected to AOs: $AOs"
incr grafdata($gID,N_text)
}
}
if { $ftn25(Ymax) > $Ymax } { set Ymax $ftn25(Ymax) }
if { $prop(type_of_run) == "UHF" && abs($ftn25(Ymin)) > $Ymax } {
set Ymax abs($ftn25(Ymin))
}
set grafdata($gID,text$i) "Total DOS"
incr grafdata($gID,N_text)
close $fileID
# Yoffset is 0.1 --> 1.1
set Yoffset 1.1
set dX $ftn25(X4)
set grafdata($gID,N_graf) [expr $NPRO + 1]; # N of graphs
set grafdata($gID,type) DOSS
set grafdata($gID,X_title,[expr $NPRO + 1]) "E \[a.u.\]"
set grafsize($gID,canW) 600
if { $NPRO == 0 } { set grafsize($gID,canH) 400 }
if { $NPRO == 1 } { set grafsize($gID,canH) 500 }
if { $NPRO == 2 } { set grafsize($gID,canH) 600 }
if { $NPRO <= 2 } {
set grafsize($gID,Yscroll) 0
} else {
set grafsize($gID,Yscroll) [expr ($NPRO + 1) * 200]
}
for {set g 1} {$g < $grafdata($gID,N_graf)} {incr g} {
set grafdata($gID,Xtick_text_draw,$g) 0
}
set ftn25(X2) [FTN25_MustBeNumber $ftn25(X2) 0.0 \
"An Error has occured while reading unit 25; Energy corresponding to the first point can not be read. A value of 0.0 will be taken for first energy point instead !"]
set ftn25(X4) [FTN25_MustBeNumber $ftn25(X4) 1.0 \
"An Error has occured while reading unit 25; Energy increment can not be read. A value of 1.0 will be taken for energy increment instead !"]
set ftn25(X5) [FTN25_MustBeNumber $ftn25(X5) 0.0 \
"An Error has occured while reading unit 25; Fermi energy can not be read. A value of 0.0 will be taken for Fermi energy instead !"]
for {set g 1} {$g <= $grafdata($gID,N_graf)} {incr g} {
set grafdata($gID,Ytick_text_draw,$g) 0
set grafdata($gID,Y_title,$g) " DOS\n(arb. un.)"
set grafdata($gID,Ymax,$g) [expr $Yoffset * $Ymax]
set grafdata($gID,Yoffset,$g) 0.0
set grafdata($gID,Xoffset,$g) 0.05
set grafdata($gID,Xmin,$g) $ftn25(X2); # min Energy
set grafdata($gID,Xmax,$g) \
[expr $ftn25(X2) + $ftn25(NCOL) * $ftn25(X4)]
set grafdata($gID,Xline1,$g) $ftn25(X5); # Fermi Energy
set grafdata($gID,Xline2,$g) 0.5
set grafdata($gID,N_Xline,$g) 1;
set grafdata($gID,N_point,$g) $ftn25(NCOL); # N of point per graph
set grafdata($gID,Xline1_text,$g) "E_Fermi"
set grafsize($gID,Xline1_textstipple,$g) @$system(BMPDIR)/dotH.bmp
set grafsize($gID,Xline1_fill,$g) "#ff0000"
set grafsize($gID,Xline1_width,$g) 1
set grafsize($gID,Xline1_stipple,$g) @$system(BMPDIR)/dotV.bmp
set grafsize($gID,margin_X1) $grafsize(margin_X1)
set grafsize($gID,margin_X2) $grafsize(margin_X2)
set grafsize($gID,margin_Y1) $grafsize(margin_Y1)
set grafsize($gID,margin_Y2) $grafsize(margin_Y2)
set grafsize($gID,Yaxe_title_offset) 15
if { $prop(type_of_run) == "UHF" } {
set grafdata($gID,Ymin,$g) -$grafdata($gID,Ymax,$g)
set grafdata($gID,N_Yline,$g) 1
set grafdata($gID,Yline1,$g) 0.0
set grafsize($gID,Yline1_fill,$g) "#000000"
set grafsize($gID,Yline1_width,$g) 1
set grafsize($gID,Yline1_stipple,$g) {}
set grafdata($gID,N_segment,$g) 2
} else {
# RHF
set grafdata($gID,Ymin,$g) 0.0
set grafdata($gID,N_Yline,$g) 0
set grafdata($gID,N_segment,$g) 1
}
set graf($gID,RorigX,$g) 0.0
set graf($gID,RorigY,$g) \
[expr double($NPRO + 1 - $g) / double($NPRO + 1)]
set graf($gID,RsizeX,$g) 1.0
set graf($gID,RsizeY,$g) \
[expr 1.0 / double($NPRO + 1) - [XGraph2nMRel $gID 5]]
xcDebug "origin:: $graf($gID,RorigX,$g) $graf($gID,RorigY,$g)"
xcDebug "size:: $graf($gID,RsizeX,$g) $graf($gID,RsizeY,$g)"
set grafdata($gID,text${g}_X) 0.02
set grafdata($gID,text${g}_Y) \
[expr double($g - 0.9) / double($NPRO + 1)]
# X vales of points
for {set i 1} {$i <= $grafdata($gID,N_point,$g)} {incr i} {
set grafdata($gID,X$i,$g) \
[expr $grafdata($gID,Xmin,$g) + $dX * ($i - 1)]
}
# take care of X ticks
set grafdata($gID,N_mXtick,$g) 2
set grafdata($gID,N_MXtick,$g) 5
set dx [expr abs(($grafdata($gID,Xmax,$g) - \
$grafdata($gID,Xmin,$g)) / \
($grafdata($gID,N_MXtick,$g) - 1))]
for {set i 1} {$i <= $grafdata($gID,N_MXtick,$g)} {incr i} {
set grafdata($gID,Xtick$i,$g) \
[expr $grafdata($gID,Xmin,$g) + ($i - 1) * $dx]
if { abs($grafdata($gID,Xtick$i,$g)) < 0.01 || \
abs($grafdata($gID,Xtick$i,$g)) >= 100 } {
set grafdata($gID,Xtick${i}_text,$g) \
[format "%6.3E" $grafdata($gID,Xtick$i,$g)]
} else {
set grafdata($gID,Xtick${i}_text,$g) \
[format "%6.3f" $grafdata($gID,Xtick$i,$g)]
}
}
# take care of X ticks
set grafdata($gID,N_mYtick,$g) 2
set grafdata($gID,N_MYtick,$g) 5
set dy [expr abs(($grafdata($gID,Ymax,$g) - \
$grafdata($gID,Ymin,$g)) / \
($grafdata($gID,N_MYtick,$g) - 1))]
for {set i 1} {$i <= $grafdata($gID,N_MYtick,$g)} {incr i} {
set grafdata($gID,Ytick$i,$g) \
[expr $grafdata($gID,Ymin,$g) + ($i - 1) * $dy]
if { abs($grafdata($gID,Ytick$i,$g)) < 0.01 || \
abs($grafdata($gID,Ytick$i,$g)) >= 100 } {
set grafdata($gID,Ytick${i}_text,$g) \
[format "%6.3E" $grafdata($gID,Ytick$i,$g)]
} else {
set grafdata($gID,Ytick${i}_text,$g) \
[format "%6.3f" $grafdata($gID,Ytick$i,$g)]
}
}
}
xcDebug "Ymax, Ymin:: $grafdata($gID,Ymax,1), $grafdata($gID,Ymin,1)"
}
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