mirror of https://gitlab.com/QEF/q-e.git
103 lines
2.6 KiB
Tcl
103 lines
2.6 KiB
Tcl
source commands.tcl
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module Bands\#auto -title "PWSCF GUI: module Bands.x" -script {
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readfilter ::pwscf::bandsReadFilter
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namelist bands -name "BANDS" {
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optional {
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var prefix {
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-label "Prefix of punch file saved by program PW.X (prefix):"
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-fmt %S -validate string
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}
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var outdir {
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-label "Temporary directory where PW.X files resides (outdir):"
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-widget entrydirselectquote
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-fmt %S -validate string
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}
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var filband {
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-label "Output file containing the bands (filband):"
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-validate string
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}
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var spin_component {
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-label "Spin component (spin_component):"
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-widget radiobox
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-textvalue {
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"spin up"
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"spin down"
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}
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-value { 1 2 }
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}
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group sigma {
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packwidgets left
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dimension lsigma {
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-start 1
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-end 3
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-label "Expectation values of the spin operator on the spinor wave-functions (lsigma)"
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-textvalue { Yes No }
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-value { .true. .false. }
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-widget radiobox
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}
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}
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var lp {
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-label "Write matrix elements of the momentum operator p to a file (lp):"
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-textvalue { Yes No }
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-value { .true. .false. }
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-widget radiobox
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}
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var filp {
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-label "Output file containing matrix elements (filp):"
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-validate string
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file name for matrix elements of p
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}
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var lsym {
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-label "Classify bands according to irreducible representations of small group of k (lsym):"
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-textvalue { Yes No }
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-value { .true. .false. }
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-widget radiobox
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}
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var no_overlap {
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-label "Don't change the order of eigenvalues in output file (no_overlap:)"
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-textvalue { Yes No }
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-value { .true. .false. }
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-widget radiobox
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}
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var plot_2d {
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-label "Print the eigenvalues in 2D gnuplot's format (plot_2d):"
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-textvalue { Yes No }
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-value { .true. .false. }
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-widget radiobox
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}
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separator -label "--- Range of k-points for symmetry analysis ---"
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group kpoints {
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packwidgets left
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var firstk -label "First k-point (firstk):" -widget spinint -validate posint
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var lastk -label "Last k-point (firstk):" -widget spinint -validate posint
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}
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}
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}
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# ----------------------------------------------------------------------
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# take care of specialities
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# ----------------------------------------------------------------------
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source bands-event.tcl
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# ------------------------------------------------------------------------
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# source the HELP file
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# ------------------------------------------------------------------------
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source bands-help.tcl
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}
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