mirror of https://gitlab.com/QEF/q-e.git
693 lines
18 KiB
Tcl
693 lines
18 KiB
Tcl
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# ------------------------------------------------------------------------
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# Page: CONTROL
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# ------------------------------------------------------------------------
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tracevar calculation w {
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set nat [varvalue nat]
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set calc [varvalue calculation]
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set ion_dynamics [varvalue ion_dynamics]
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set fcp_dynamics [varvalue fcp_dynamics]
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set widget [getWidgetFromVarident ion_dynamics]
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set all {ions cell fcp vc_md constraints_card}
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set disable {}
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set enable {}
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switch -exact -- $calc {
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'scf' -
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'nscf' -
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'bands' {
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set disable $all
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varset ion_dynamics -value {}
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}
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'relax' {
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set enable {ions fcp constraints_card}
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set disable {cell vc_md for_fcp_dynamics}
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widget ion_dynamics enable
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widgetconfigure ion_dynamics -textvalues {
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"BFGS quasi-newton method for structural optimization <bfgs>"
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"damped dynamics (quick-min Verlet) for structural optimization <damp>"
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"FIRE minimization algorithm <fire>"
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}
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if { ! [regexp bfgs|damp|fire $ion_dynamics] } {
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varset ion_dynamics -value {}
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}
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widgetconfigure fcp_dynamics -textvalues {
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"BFGS quasi-newton algorithm <bfgs>"
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"Newton-Raphson algorithm with DIIS <newton>"
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"damped (quick-min Verlet) dynamics <damp>"
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"line-minimization algorithm <lm>"
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}
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if { ! [regexp bfgs|newton|damp|lm $fcp_dynamics] } {
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varset fcp_dynamics -value {}
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}
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}
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'vc-relax' {
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set enable {ions cell vc_md constraints_card}
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set disable {fcp}
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widget ion_dynamics enable
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widgetconfigure ion_dynamics -textvalues {
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"BFGS quasi-newton method for structural optimization <bfgs>"
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"Beeman algorithm for variable cell damped dynamics <damp>"
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}
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if { ! [regexp bfgs|damp $ion_dynamics] } {
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varset ion_dynamics -value {}
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}
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widget cell_dynamics enable
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widgetconfigure cell_dynamics -textvalues {
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"None <none>"
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"Damped (Beeman) dynamics of the Parrinello-Raman extended lagrangian <damp-pr>"
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"Damped (Beeman) dynamics of the new Wentzcovitch extended lagrangian <damp-w>"
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"BFGS quasi-newton algorithm (ion_dynamics must be 'bfgs' too) <bfgs>"
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}
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}
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'md' {
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set enable {ions fcp constraints_card}
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set disable {cell vc_md}
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widget ion_dynamics enable
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widgetconfigure ion_dynamics -textvalues {
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"Verlet algorithm for molecular dynamics <verlet>"
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"over-damped Langevin dynamics <langevin>"
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"over-damped Langevin with Smart Monte Carlo <langevin-smc>"
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}
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if { ! [regexp verlet|langevin $ion_dynamics] } {
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varset ion_dynamics -value {}
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}
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widgetconfigure fcp_dynamics -textvalues {
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"Velocity-Verlet algorithm <velocity-verlet>"
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"Verlet algorithm <verlet>"
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}
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if { ! [regexp verlet $fcp_dynamics] } {
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varset fcp_dynamics -value {}
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}
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}
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'vc-md' {
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set enable {ions cell vc_md constraints_card}
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set disable {fcp}
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widget ion_dynamics enable
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widgetconfigure ion_dynamics -textvalues {
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"Beeman algorithm for variable cell MD <beeman>"
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}
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if { ! [regexp beeman $ion_dynamics] } {
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varset ion_dynamics -value {}
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}
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#widgetconfigure ion_temperature -textvalues {
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# "velocity rescaling via tempw&tolp <rescaling>"
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# "not controlled <not_controlled>"
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#}
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#
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#if { ! [regexp rescaling [varvalue ion_temperature]] } {
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# varset ion_temperature -value {}
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#}
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widget cell_dynamics enable
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widgetconfigure cell_dynamics -textvalues {
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"None <none>"
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"(Beeman) dynamics of the Parrinello-Raman extended lagrangian <pr>"
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"(Beeman) dynamics of the new Wentzcovitch extended lagrangian <w>"
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}
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}
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}
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foreach group $enable {
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if { $group != "fcp" } {
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groupwidget $group enable
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} else {
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if { [vartextvalue lfcp] == "Yes" } {
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groupwidget $group enable
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}
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}
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}
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foreach group $disable {
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groupwidget $group disable
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}
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# force to update the state of widgets by resetting corresponding variables
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varset ion_dynamics -value [varvalue ion_dynamics]
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#varset ion_temperature -value [varvalue ion_temperature]
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varset cell_dynamics -value [varvalue cell_dynamics]
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varset constraints_enable -value [varvalue constraints_enable]
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widgetconfigure atomic_coordinates -caption "Enter atomic coordinates:"
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}
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tracevar lfcp w {
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if { [vartextvalue lfcp] == "Yes" } {
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groupwidget fcp enable
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if { [varvalue calculation] != "'md'" } {
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groupwidget for_fcp_dynamics disable
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}
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} else {
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groupwidget fcp disable
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}
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}
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tracevar trism w {
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if { [vartextvalue trism] == "Yes" } {
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groupwidget rism enable
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groupwidget solvents_card enable
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} else {
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groupwidget rism disable
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groupwidget solvents_card disable
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}
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}
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tracevar gate w {
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if { [vartextvalue gate] == "Yes" } {
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groupwidget gate_group enable
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} else {
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groupwidget gate_group disable
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}
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}
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tracevar twochem w {
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if { [vartextvalue twochem] == "Yes" } {
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groupwidget twochem_group enable
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} else {
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groupwidget twochem_group disable
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}
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}
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# ------------------------------------------------------------------------
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# Page: SYSTEM
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# ------------------------------------------------------------------------
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tracevar how_lattice w {
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switch -exact -- [varvalue how_lattice] {
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celldm {
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widget celldm enable
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groupwidget abc disable
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groupwidget cosABC disable
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}
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abc {
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widget celldm disable
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groupwidget abc enable
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groupwidget cosABC enable
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}
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}
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varset ibrav -value [varvalue ibrav]
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}
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tracevar ibrav w {
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switch -exact -- [vartextvalue ibrav] {
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"Free lattice" -
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"Cubic P (sc)" -
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"Cubic F (fcc)" -
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"Cubic I (bcc)" { set uses {1 A} }
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"Hexagonal and Trigonal P" -
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"Tetragonal P (st)" -
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"Tetragonal I (bct)" { set uses {1 3 A C} }
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"Trigonal R, 3fold axis c" -
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"Trigonal R, 3fold axis <111>" { set uses {1 4 A cosAB} }
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"Orthorhombic P" -
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"Orthorhombic base-centered(bco)" -
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"Orthorhombic face-centered" -
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"Orthorhombic body-centered" { set uses {1 2 3 A B C} }
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"Monoclinic P, unique axis c" -
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"Monoclinic P, unique axis b" -
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"Monoclinic base-centered" { set uses {1 2 3 4 A B C cosAB} }
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"Triclinic P" { set uses { 1 2 3 4 5 6 A B C cosAB cosAC cosBC } }
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default {
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set uses {}
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}
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}
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switch -exact -- [varvalue how_lattice] {
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celldm {
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for {set i 1} {$i <= 6} {incr i} {
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if { [lsearch -exact $uses $i] < 0 } {
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# the lattice doesn't need the $i-th parameter
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widget celldm($i) disable
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} else {
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widget celldm($i) enable
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}
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}
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}
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abc {
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foreach par {A B C cosAB cosAC cosBC} {
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if { [lsearch -exact $uses $par] < 0 } {
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# the lattice doesn't need the $par parameter
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widget $par disable
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} else {
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widget $par enable
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}
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}
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}
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}
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if { [vartextvalue ibrav] == "Free lattice" } {
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groupwidget cards__CELL_PARAMETERS enable
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} else {
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groupwidget cards__CELL_PARAMETERS disable
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}
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}
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tracevar nat w {
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set nat [varvalue nat]
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widgetconfigure atomic_coordinates -rows $nat
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widgetconfigure atomic_forces -rows $nat
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widgetconfigure atomic_velocities -rows $nat
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varset specify_atomic_forces -value [varvalue specify_atomic_forces]
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varset ion_velocities -value [varvalue ion_velocities]
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}
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tracevar ntyp w {
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set ntyp [varvalue ntyp]
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widgetconfigure atomic_species -rows $ntyp
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widgetconfigure starting_charge -end $ntyp
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widgetconfigure starting_magnetization -end $ntyp; # nspin-dependent
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varset nspin -value [varvalue nspin]
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widgetconfigure angle1 -end $ntyp; # noncolin
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widgetconfigure angle2 -end $ntyp
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varset noncolin -value [varvalue noncolin]
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widgetconfigure Hubbard_occ -rows $ntyp
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widgetconfigure Hubbard_alpha -end $ntyp
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widgetconfigure Hubbard_beta -end $ntyp
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widgetconfigure london_c6 -end $ntyp
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widgetconfigure london_rvdw -end $ntyp
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# hack
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varset london -value [varvalue london]
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}
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tracevar nspin w {
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if { [vartextvalue nspin] == "Yes" } {
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groupwidget spin_polarization enable
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widgetconfigure starting_magnetization -end [varvalue ntyp]
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varset noncolin -value ""
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groupwidget noncolin_group disable
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foreach var {fixed_magnetization B_field} {
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widgetconfigure $var -start 3 -end 3
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}
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} else {
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if { [vartextvalue noncolin] != "Yes" } {
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groupwidget spin_polarization disable
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}
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groupwidget noncolin_group disable
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}
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# constrained/fixed magnetization
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if { [vartextvalue nspin] == "Yes" || [vartextvalue noncolin] == "Yes" } {
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groupwidget constrained_magnetization_group enable
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} else {
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groupwidget constrained_magnetization_group disable
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}
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}
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tracevar noncolin w {
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if { [vartextvalue noncolin] == "Yes" } {
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groupwidget spin_polarization enable
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widgetconfigure starting_magnetization -end [varvalue ntyp]
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varset nspin -value ""
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groupwidget noncolin_group enable
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foreach var {fixed_magnetization B_field} {
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widgetconfigure $var -start 1 -end 3
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}
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} else {
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if { [vartextvalue nspin] != "Yes" } {
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groupwidget spin_polarization disable
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}
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groupwidget noncolin_group disable
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}
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# constrained/fixed magnetization
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if { [vartextvalue nspin] == "Yes" || [vartextvalue noncolin] == "Yes" } {
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groupwidget constrained_magnetization_group enable
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} else {
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groupwidget constrained_magnetization_group disable
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}
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}
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tracevar tefield w {
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switch -- [vartextvalue tefield] {
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Yes { groupwidget tefield_group enable }
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default { groupwidget tefield_group disable }
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}
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}
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tracevar lelfield w {
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switch -- [vartextvalue lelfield] {
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Yes { foreach w {nberrycyc efield efield_cart} {widget $w enable}; groupwidget elfield_group enable }
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default { foreach w {nberrycyc efield efield_cart} {widget $w disable};groupwidget elfield_group disable }
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}
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}
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tracevar occupations w {
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if { [varvalue occupations] == "'from_input'" } {
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groupwidget occupations_card enable
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} else {
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groupwidget occupations_card disable
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}
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}
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tracevar assume_isolated w {
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if { [varvalue assume_isolated] == "'esm'" } {
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groupwidget ESM enable
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} else {
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groupwidget ESM disable
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}
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}
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tracevar london w {
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if { [vartextvalue london] == "Yes" } {
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groupwidget dftdG enable
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widgetconfigure london_c6 -end [varvalue ntyp]
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widgetconfigure london_rvdw -end [varvalue ntyp]
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varset xdm -value .false.
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groupwidget xdmG disable
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groupwidget tsG disable
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} else {
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groupwidget dftdG disable
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}
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}
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tracevar xdm w {
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if { [vartextvalue xdm] == "Yes" } {
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groupwidget xdmG enable
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varset london -value .false.
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groupwidget dftdG disable
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groupwidget tsG disable
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} else {
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groupwidget xdmG disable
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}
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}
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tracevar vdw_corr w {
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groupwidget dftdG disable
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groupwidget dftd3G disable
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groupwidget xdmG disable
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groupwidget tsG disable
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if { [varvalue vdw_corr] == "'grimme-d2'" } {
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groupwidget dftdG enable
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} elseif { [varvalue vdw_corr] == "'grimme-d3'" } {
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groupwidget dftd3G enable
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} elseif { [varvalue vdw_corr] == "'XDM'" } {
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groupwidget xdmG enable
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} elseif { [varvalue vdw_corr] == "'TS'" } {
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groupwidget tsG enable
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} elseif { [varvalue vdw_corr] == "'MBD'" } {
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widget ts_vdw_isolated enable
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}
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}
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tracevar lgcscf w {
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if { [vartextvalue lgcscf] == "Yes" } {
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groupwidget gcscf_group enable
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} else {
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groupwidget gcscf_group disable
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}
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}
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# ------------------------------------------------------------------------
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# Page: ELECTRONS
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# ------------------------------------------------------------------------
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tracevar adaptive_thr w {
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if { [vartextvalue adaptive_thr] == "Yes" } {
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groupwidget adaptive_thr_setup enable
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} else {
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groupwidget adaptive_thr_setup disable
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}
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}
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tracevar diagonalization w {
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switch -glob -- [varvalue diagonalization] {
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'david*' {
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widget diago_david_ndim enable
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widget diago_cg_maxiter disable
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widget diago_rmm_ndim disable
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widget diago_rmm_conv disable
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}
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'cg' {
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widget diago_cg_maxiter enable
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widget diago_david_ndim disable
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widget diago_rmm_ndim disable
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widget diago_rmm_conv disable
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}
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'rmm*' {
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widget diago_david_ndim enable
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widget diago_rmm_ndim enable
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widget diago_rmm_conv enable
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widget diago_cg_maxiter disable
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}
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default {
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# 'paro'
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widget diago_cg_maxiter disable
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widget diago_david_ndim disable
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}
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}
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}
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# ------------------------------------------------------------------------
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# Page: IONS
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# ------------------------------------------------------------------------
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tracevar ion_dynamics w {
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set calc [varvalue calculation]
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set iond [varvalue ion_dynamics]
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# MD
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switch -exact -- $calc {
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'scf' - 'nscf' - 'bands' {
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groupwidget md disable
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}
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'relax' - 'vc-relax' {
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# check !!!
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switch -exact -- $iond {
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'damp' - 'verlet' - 'langevin' - 'langevin-smc' - 'beeman' {
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groupwidget md enable
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}
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default {
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groupwidget md disable
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}
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}
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}
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'md' - 'vc-md' {
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# check !!!
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groupwidget md enable
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}
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}
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# BFGS
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if { $iond == "'bfgs'" && ($calc == "'relax'" || $calc == "'vc-relax'") } {
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groupwidget bfgs enable
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} else {
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groupwidget bfgs disable
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}
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# FIRE
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if { $iond == "'fire'" && $calc == "'relax'" } {
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groupwidget fire enable
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} else {
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groupwidget fire disable
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}
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}
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tracevar n_fe_step w {
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widgetconfigure fe_step -end [varvalue n_fe_step]
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}
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# ------------------------------------------------------------------------
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# Page: CELL_PARAMETERS, ATOMIC_SPECIES, ATOMIC_POSITIONS
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# ------------------------------------------------------------------------
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#
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# ------------------------------------------------------------------------
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# Page: K-POINT DATA
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# ------------------------------------------------------------------------
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tracevar K_POINTS_flags w {
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switch -exact -- [varvalue K_POINTS_flags] {
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tpiba - crystal - crystal_b - tpiba_b - {} {
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groupwidget nks_line enable
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groupwidget kmesh_line disable
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widget kpoints enable
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widgetconfigure kpoints -cols 4 -rows [varvalue nks]
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}
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automatic {
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groupwidget nks_line disable
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groupwidget kmesh_line enable
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widget kpoints disable
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widgetconfigure kpoints -cols 4 -rows 0
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}
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gamma {
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groupwidget nks_line disable
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groupwidget kmesh_line disable
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widget kpoints disable
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widgetconfigure kpoints -cols 4 -rows 0
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}
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crystal_c - tpiba_c - {} {
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varset nks -value 3
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groupwidget nks_line enable
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groupwidget kmesh_line disable
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widget kpoints enable
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widgetconfigure kpoints -cols 4 -rows [varvalue nks]
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}
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}
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}
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tracevar nks w {
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widgetconfigure kpoints -rows [varvalue nks]
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}
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tracevar nks_add w {
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widgetconfigure add_kpoints -rows [varvalue nks_add]
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}
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|
|
|
|
|
# ------------------------------------------------------------------------
|
|
# Page: Other cards
|
|
# ------------------------------------------------------------------------
|
|
|
|
tracevar hubbard_enable w {
|
|
if { [varvalue hubbard_enable] == "Yes" } {
|
|
groupwidget hubbard_group enable
|
|
} else {
|
|
groupwidget hubbard_group disable
|
|
}
|
|
}
|
|
|
|
tracevar constraints_enable w {
|
|
|
|
set calc [varvalue calculation]
|
|
|
|
if { [regexp relax|md $calc] } {
|
|
|
|
widget constraints_enable enable
|
|
|
|
if { [varvalue constraints_enable] } {
|
|
groupwidget constraints_card enable
|
|
} else {
|
|
groupwidget constraints_card disable
|
|
}
|
|
} else {
|
|
widget constraints_enable disable
|
|
groupwidget constraints_card disable
|
|
}
|
|
}
|
|
|
|
tracevar nconstr w {
|
|
set nc [varvalue nconstr]
|
|
widgetconfigure constraints_table -rows $nc
|
|
}
|
|
|
|
tracevar specify_atomic_forces w {
|
|
if { [vartextvalue specify_atomic_forces] == "Yes" } {
|
|
groupwidget atomic_forces_specs enable
|
|
} else {
|
|
groupwidget atomic_forces_specs disable
|
|
}
|
|
}
|
|
tracevar specify_add_kpoints w {
|
|
if { [vartextvalue specify_add_kpoints] == "Yes" } {
|
|
groupwidget add_kpoints_specs enable
|
|
} else {
|
|
groupwidget add_kpoints_specs disable
|
|
}
|
|
}
|
|
tracevar ion_velocities w {
|
|
if { [varvalue ion_velocities] == "'from_input'" } {
|
|
groupwidget atomic_velocities_group enable
|
|
} else {
|
|
groupwidget atomic_velocities_group disable
|
|
}
|
|
}
|
|
|
|
tracevar laue_both_hands w {
|
|
if { [vartextvalue laue_both_hands] == "Yes" } {
|
|
widget laue_one_hand_table forget
|
|
widget laue_both_hands_table create
|
|
widget laue_both_hands_table enable
|
|
} else {
|
|
widget laue_one_hand_table create
|
|
widget laue_one_hand_table enable
|
|
widget laue_both_hands_table forget
|
|
}
|
|
}
|
|
|
|
tracevar nsolv w {
|
|
set nsolv [varvalue nsolv]
|
|
if { $nsolv == "" || ! [string is integer $nsolv] || $nsolv < 1 } {
|
|
set nsolv 1
|
|
}
|
|
widgetconfigure laue_one_hand_table -rows $nsolv
|
|
widgetconfigure laue_both_hands_table -rows $nsolv
|
|
}
|
|
|
|
# ------------------------------------------------------------------------
|
|
# POST-PROCESSING: assign default values for "traced" variables, ...
|
|
# ------------------------------------------------------------------------
|
|
postprocess {
|
|
varset calculation -value 'scf'
|
|
varset lfcp -value {}
|
|
varset trism -value {}
|
|
varset laue_both_hands -value {}
|
|
varset twochem -value {}
|
|
varset gate -value {}
|
|
varset ibrav -value {}
|
|
varset how_lattice -value celldm
|
|
varset nspin -value {}
|
|
varset tefield -value {}
|
|
varset occupations -value {}
|
|
varset assume_isolated -value {}
|
|
varset vdw_corr -value {}
|
|
varset london -value {}
|
|
varset lgcscf -value {}
|
|
varset xdm -value {}
|
|
varset adaptive_thr -value {}
|
|
varset diagonalization -value {}
|
|
varset ion_dynamics -value {}
|
|
varset ion_velocities -value {}
|
|
varset K_POINTS_flags -value automatic
|
|
varset CELL_PARAMETERS_flags -value {}
|
|
varset hubbard_enable -value No
|
|
varset HUBBARD_flags -value ortho-atomic
|
|
# unused variables
|
|
groupwidget unused_1 disable
|
|
#groupwidget vdw_obsolete disable
|
|
|
|
varset specify_atomic_forces -value .false.
|
|
varset specify_add_kpoints -value .false.
|
|
}
|