mirror of https://gitlab.com/QEF/q-e.git
42 lines
1.1 KiB
Tcl
42 lines
1.1 KiB
Tcl
module simpleSim -title "Simulation Setup" -script {
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line title -name "Title" {
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var jobtitle -label "Job title:" -fmt %S
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}
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namelist pars -name Parameters {
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var type {
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-label "Job type:"
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-value {"'Single-point calculation'" "'Structural optimization'"}
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-widget optionmenu
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-default "'Single-point calculation'"
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}
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var functional {
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-label "DFT Functional:"
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-value {'PBE' 'RPBE' 'B3LYP' }
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-widget optionmenu
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-default 'B3LYP'
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}
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var basis {
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-label "Gaussian basis set:"
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-value {'STO-3G' '3-21G' '6-21G' '6-311G' '6-311G*'}
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-widget optionmenu
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-default '6-311G'
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}
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var natoms -label "natoms" -widget spinint -validate posint -default 1
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}
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keyword coord ATOMIC_COORDINATES\n
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table atoms {
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-caption "Enter atomic coorditanes"
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-head {"Atomic symbol" X-Coordinate Y-Coordinate Z-Coordinate}
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-cols 4
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-rows 1
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-outfmt "%3s %15.10f %15.10f %15.10f"
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}
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keyword coord_end END\n
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tracevar natoms w {
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widgetconfigure atoms -rows [varvalue natoms]
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}
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}
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