/usr/share/xcrysden/Tcl/fs/wnFSInit.tcl is in xcrysden-data 1.5.53-1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 | #############################################################################
# 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/wnFSInit.tcl
# ------ #
# Copyright (c) 1996-2003 by Anton Kokalj #
#############################################################################
proc wnFSInit filedir {
global wn xcMisc
XCRYSDEN_Logo $filedir
#####################################
set wn(dir) $filedir
set wn(filehead) [file tail $filedir]
set head $wn(filehead)
wnReadStruct $wn(filehead)
######################################
if [winfo exists .title] {
destroy .title
}
set t [xcToplevel .fs_init \
"*** XCrySDen: Fermi Surface Preparation: $head" \
"Fermi Surface" . 290 000 1]
set cf .fs_init.f
if [winfo exists $cf] {
destroy $cf
}
frame $cf
pack $cf
#
# WIEN flags
#
set wn(c) {}
if $wn(complex) {
set wn(c) c
}
#
# check if *.klist exists and assign # of k-points !!!
#
if { ![info exists wn(fs_nkp)] } {
set klist $wn(dir)/$wn(filehead).klist
if ![file exists $klist] {
ErrorDialog "File \"$wn(dir)/$wn(filehead).klist\" does not exists !!!"
exit_pr
}
# this is bad test
set wn(fs_nkp) [exec head -1 $klist | awk "{print \$9}"]
if { ! [string is integer $wn(fs_nkp)] || $wn(fs_nkp) == "" } {
set wn(fs_nkp) 2000
}
}
if { ![info exists wn(fs_shift)] } {
set wn(fs_shift) 0
}
#-----------------------------------------
# 1st part of WIEN fermi TASK-LIST
#-----------------------------------------
# This is the definition of the widgets::
#-----------------------------------------
# LABEL: "Number of k-points: "
# ENTRY: wn(fs_nkp)
# BUTTON: "Generate k-mesh" COM:: wnGenKMesh
#set widlist [list \
# [list label -text "Number of k-points: "] \
# [list entry -textvariable wn(fs_nkp) -width 20 -relief sunken] \
# [list checkbutton -text "Allow the shift of k-mesh" \
# -variable wn(fs_shift)] \
# [list button -text "Generate k-mesh" -command wnGenKMesh] \
# [list button -text "Change to unit 5 in $wn(filehead).in1$wn(c)" \
# -command "wnTo5In1 $wn(filehead).in1$wn(c)" ] \
# [list button -text "Edit $wn(filehead).in1$wn(c) file (optional)" \
# -command "xcEditFile $wn(dir)/$wn(filehead).in1$wn(c)"]]
set widlist [subst {
{label -text "Number of k-points: "}
{entry -textvariable wn(fs_nkp) -width 20 -relief sunken}
{label -text "NOTE: shift of k-mesh is not supported !!!\n(Fermi surfaces calculated with the shited k-mesh\nwill be erratically displayed !!!)"}
{button -text "Generate k-mesh" -command wnGenKMesh}
}]
#
# Widget section !!!
#
foreach wid $widlist {
set w [WidgetName $cf]
set com [concat [lindex $wid 0] $w [lrange $wid 1 end]]
eval $com
pack $w -side top -expand 1 -fill x -padx 2m -pady 1m
}
#
# if SPIN-POLARIZED make a NoteBook for up- & down-spin
#
if $wn(spin_polarized) {
set nb [NoteBook [WidgetName $cf]]
pack $nb -side top -expand 1 -fill x -padx 2m -pady 3m
$nb insert 0 spin_up -text "Spin type: up"
$nb insert 1 spin_dn -text "Spin type: dn"
$nb raise spin_up
set fup [$nb getframe spin_up]
wnFSSetSpinFlag $fup up
set fdn [$nb getframe spin_dn]
wnFSSetSpinFlag $fdn dn
} else {
wnFSSetSpinFlag $cf
}
#-----------------------------------------
# 3rd part of WIEN fermi TASK-LIST
#-----------------------------------------
# This is the definition of the widgets::
#-----------------------------------------
# BUTTON: "Exit"
set e [button [WidgetName $cf] -text Exit -command exit_pr]
pack $e -side top -expand 0 -padx 10m -pady 3m
}
#
# we need this proc to handle correctly the spin polarized case
# (up- & down-spin each in its NoteBook tab --> proc called
# for each spin)
#
proc wnFSSetSpinFlag {cf {spin {}}} {
global wn
set wn(options) {}
if {$wn(c) != {}} {
append wn(options) " -$wn(c)"
}
if {$spin != {}} {
append wn(options) " -$spin"
}
set lapw2 [concat $wn(options) -fermi]
set wn(updn) $spin
set wn(exe_flag) [concat x lapw1 $wn(options)]
set wn(lapw2) [concat x lapw2 $lapw2]
#-----------------------------------------
# 2nd part of WIEN fermi TASK-LIST
#-----------------------------------------
#-----------------------------------------
# This is the definition of the widgets::
#-----------------------------------------
# CHECKBUTTON: "Parallel execution of lapw1/lapw2"
# BUTTON: "Calculate Eigenvalues (x lapw1)" COM:: wnRunWIEN
# BUTTON: "Calculate Fermi energy (x lapw2)" COM:: wnRunWIEN
# BUTTON: "Render Fermi Surface" COM:: wnFSGo
if { ! [info exists wn(checkbutton_parallel)] } {
set wn(checkbutton_parallel) 0
}
set cb [checkbutton [WidgetName $cf] -text "Parallel execution of lapw1/lapw2" -variable wn(checkbutton_parallel)]
pack $cb -side top -expand 1 -fill x -padx 2m -pady 1m
set textlist [list \
"Calculate Eigenvalues \[x lapw1 $wn(options)\]" \
"Calculate Fermi energy \[x lapw2 $lapw2\]" \
"Render Fermi Surface"]
set kgen $wn(dir)/$wn(filehead).outputkgen
set comlist \
[list \
[list wnFS_ExecLapw $wn(exe_flag) {WIEN program is calculating the eigenvalues. It can take a lot of CPU time. PLEASE WAIT!!!} \
$wn(dir)/$wn(filehead).output1$wn(updn)] \
[list wnFS_ExecLapw $wn(lapw2) {WIEN program is calculating the Fermi energy. PLEASE WAIT!!!} $wn(dir)/$wn(filehead).output2$wn(updn)] \
[list wnFSGo $kgen $spin]]
foreach text $textlist com $comlist {
set b [button [WidgetName $cf] -text $text -command $com]
pack $b -side top -expand 1 -fill x -padx 2m -pady 1m
}
}
proc wnFS_ExecLapw {cmd display_text outputf} {
global wn
if { $wn(checkbutton_parallel) } {
set wn(parallel) 1
append cmd " -p"
} else {
set wn(parallel) 0
}
wnRunWIEN $cmd $display_text $outputf
}
#set textlist [list \
# "Generate k-mash
# "Run SCF cycle first!"\
# "Generate k-list with XCrysDen"\
# "Insert k-Points and change unit to 5 in $case.in1$c" \
# "Calculate Eigenvalues (x lapw1 $cmdopt)"\
# "Edit $case.insp (insert correct EF)"\
# "Calculate Bandstructure (x spaghetti $cmdopt)"\
# "Preview Bandstructure (ghostview $case.spaghetti${fspin}_ps)"\
# "Save Bandstructure"\
# "Reset unit to 4 in $case.in1$c" \
# ]
#
#set tasklist [list \
# "title" \
# "xcrysden --wien_kpath $workdir" \
# "edit $case.in1$c" \
# "exe x lapw1 $cmdopt"\
# "edit $case.insp"\
# "exe x spaghetti $cmdopt"\
# "exe gv $case.spaghetti${fspin}_ps"\
# "savetask $task"\
# "edit $case.in1$c"\
# ]
|