mirror of https://gitlab.com/QEF/q-e.git
295 lines
8.8 KiB
Tcl
295 lines
8.8 KiB
Tcl
tracevar plot_num w {
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switch -exact -- [vartextvalue plot_num] {
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"charge density" -
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"total potential (= V_bare + V_H + V_xc)" -
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"charge density minus superposition of atomic densities" -
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"all-electron valence charge density (for PAW)" -
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"all-electron charge density (valence+core, for PAW)" {
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widget spin_component enable
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widget spin_component(2) disable
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widgetconfigure spin_component(1) -textvalues {
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"spin up + spin down"
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"spin up only"
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"spin down only"
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}
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switch -exact [varvalue spin_component(1)] {
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0 { varset spin_component(1) -textvalue "spin up + spin down" }
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1 { varset spin_component(1) -textvalue "spin up only" }
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2 { varset spin_component(1) -textvalue "spin down only" }
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}
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groupwidget stm disable
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groupwidget psi2 disable
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groupwidget ildos disable
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groupwidget ldos disable
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}
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"local density of states at specific energies (LDOS)" {
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widget spin_component enable
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widget spin_component(2) disable
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widgetconfigure spin_component(1) -textvalues {
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"spin up + spin down"
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"spin up only"
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"spin down only"
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}
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switch -exact [varvalue spin_component(1)] {
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0 { varset spin_component(1) -textvalue "spin up + spin down" }
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1 { varset spin_component(1) -textvalue "spin up only" }
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2 { varset spin_component(1) -textvalue "spin down only" }
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}
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groupwidget stm disable
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groupwidget psi2 disable
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groupwidget ildos enable
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groupwidget ldos enable
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}
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"STM images" {
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widget spin_component disable
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groupwidget stm enable
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groupwidget psi2 disable
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groupwidget ildos disable
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groupwidget ldos disable
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}
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"|psi|^2" {
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widget spin_component disable
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groupwidget stm disable
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groupwidget psi2 enable
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groupwidget ildos disable
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groupwidget ldos disable
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}
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"|psi|^2 (noncollinear case)" {
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widget spin_component enable
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widget spin_component(2) enable
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foreach i {1 2} {
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widgetconfigure spin_component($i) -textvalues {
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"charge"
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"x component of the magnetization"
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"y component of the magnetization"
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"z component of the magnetization"
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}
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switch -exact [varvalue spin_component($i)] {
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0 { varset spin_component($i) -textvalue "charge" }
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1 { varset spin_component($i) -textvalue "x component of the magnetization" }
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2 { varset spin_component($i) -textvalue "y component of the magnetization" }
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3 { varset spin_component($i) -textvalue "z component of the magnetization" }
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}
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}
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groupwidget stm disable
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groupwidget psi2 enable
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groupwidget ildos disable
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groupwidget ldos disable
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}
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"integrated local density of states (ILDOS)" {
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widget spin_component enable
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widget spin_component(2) disable
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widgetconfigure spin_component(1) -textvalues {
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"spin up + spin down"
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"spin up only"
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"spin down only"
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}
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switch -exact [varvalue spin_component(1)] {
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0 { varset spin_component(1) -textvalue "spin up + spin down" }
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1 { varset spin_component(1) -textvalue "spin up only" }
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2 { varset spin_component(1) -textvalue "spin down only" }
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}
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groupwidget stm disable
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groupwidget psi2 disable
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groupwidget ildos enable
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groupwidget ldos disable
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}
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"noncolinear magnetization" {
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widget spin_component enable
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widget spin_component(2) disable
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widgetconfigure spin_component(1) -textvalues {
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"absolute value"
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"x component of the magnetization"
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"y component of the magnetization"
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"z component of the magnetization"
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}
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switch -exact [varvalue spin_component(1)] {
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0 { varset spin_component(1) -textvalue "absolute value" }
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1 { varset spin_component(1) -textvalue "x component of the magnetization" }
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2 { varset spin_component(1) -textvalue "y component of the magnetization" }
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2 { varset spin_component(1) -textvalue "z component of the magnetization" }
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}
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groupwidget stm disable
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groupwidget psi2 disable
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groupwidget ildos disable
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groupwidget ldos disable
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}
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default {
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widget spin_component disable
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groupwidget stm disable
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groupwidget ildos disable
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groupwidget psi2 disable
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groupwidget ldos disable
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}
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}
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}
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tracevar nfile w {
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widgetconfigure filepp -end [varvalue nfile]
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widgetconfigure weight -end [varvalue nfile]
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}
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tracevar iflag w {
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switch -exact -- [vartextvalue iflag] {
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"1D plot, spherical average" {
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widget x0 enable
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widget e1 enable
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widget nx enable
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widget e2 disable
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widget e3 disable
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widget ny disable
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widget nz disable
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widget radius disable
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if { [string match "*2D*" [vartextvalue output_format]] || [string match "*3D*" [vartextvalue output_format]] } {
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varset output_format -textvalue "format suitable for gnuplot (1D)"
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}
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}
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"1D plot" {
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widget x0 enable
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widget e1 enable
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widget nx enable
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widget e2 disable
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widget e3 disable
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widget ny disable
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widget nz disable
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widget radius disable
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if { [string match "*2D*" [vartextvalue output_format]] || [string match "*3D*" [vartextvalue output_format]] } {
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varset output_format -textvalue "format suitable for gnuplot (1D)"
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}
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}
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"2D plot" {
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widget x0 enable
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widget e1 enable
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widget e2 enable
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widget nx enable
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widget ny enable
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widget e3 disable
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widget nz disable
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widget radius disable
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if { [string match "*3D*" [vartextvalue output_format]] || [string match "*1D*" [vartextvalue output_format]] } {
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varset output_format -textvalue "XCRYSDEN's XSF format - slow (2D or 3D)"
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}
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}
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"3D plot" {
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set fmt [vartextvalue output_format]
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if { ([string match "*1D*" $fmt] || [string match "*2D*" $fmt]) && ![string match "*XSF*" $fmt] } {
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varset output_format -textvalue "XCRYSDEN's XSF format - fast (whole unit cell, 3D)"
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}
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switch -exact -- [vartextvalue output_format] {
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"XCRYSDEN's XSF format - fast (whole unit cell, 3D)" -
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"Gaussian cube-file format (3D)" {
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widget e1 disable
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widget e2 disable
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widget e3 disable
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widget x0 disable
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widget nx disable
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widget ny disable
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widget nz disable
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widget radius disable
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}
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default {
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widget e1 enable
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widget e2 enable
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widget e3 enable
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widget x0 enable
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widget nx enable
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widget ny enable
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widget nz enable
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widget radius disable
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}
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}
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}
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"2D polar plot" {
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widget e1 enable
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widget e2 enable
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widget e3 disable
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widget x0 enable
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widget nx enable
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widget ny enable
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widget nz disable
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widget radius enable
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if { [string match "*1D*" [vartextvalue output_format]] || [string match "*3D*" [vartextvalue output_format]] } {
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varset output_format -textvalue ""
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}
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}
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}
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}
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tracevar output_format w {
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# also take output_format into account
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set iflag [varvalue iflag]
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switch -exact -- [vartextvalue output_format] {
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"XCRYSDEN's XSF format - fast (whole unit cell, 3D)" -
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"Gaussian cube-file format (3D)" {
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widget e1 disable
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widget e2 disable
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widget e3 disable
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widget x0 disable
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widget nx disable
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widget ny disable
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widget nz disable
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widget radius disable
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varset iflag -textvalue "3D plot"
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}
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"XCRYSDEN's XSF format - slow (2D or 3D)" {
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widget e1 enable
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widget e2 enable
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widget x0 enable
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widget nx enable
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widget ny enable
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widget radius disable
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if { [string is integer $iflag] && $iflag > 2 } {
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widget e3 enable
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widget nz enable
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}
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if { $iflag != 2 && $iflag != 3 } {
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varset iflag -textvalue "3D plot"
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}
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}
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"format suitable for gnuplot (1D)" {
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if { $iflag != 0 && $iflag != 1 } {
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varset iflag -textvalue "1D plot"
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}
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}
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"format suitable for plotrho (2D)" -
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"format suitable for gnuplot (2D)" {
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if { $iflag != 2 && $iflag != 4 } {
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varset iflag -textvalue "2D plot"
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}
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}
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default {
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# induce a trace-action on iflag variable
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varset iflag -textvalue [vartextvalue iflag]
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}
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}
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}
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tracevar spin_component(2) w {
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varset plot_num -textvalue "|psi|^2 (noncollinear case)"
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}
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postprocess {
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varset iflag -textvalue "3D plot"
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varset output_format -textvalue "XCRYSDEN's XSF format - fast (whole unit cell, 3D)"
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varset plot_num -textvalue ""
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}
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