xcrysden-data 1.5.60-1 / usr / share / xcrysden / Tcl / fs / wnFSInit.tcl

This file is indexed.

/usr/share/xcrysden/Tcl/fs/wnFSInit.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. 

  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"\
#	 ]

APT Browse - Built by Thomas Orozco.