mirror of https://gitlab.com/QEF/q-e.git
enhancing the treatment of dvscf_star and drho_star fortran structures
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12801 c92efa57-630b-4861-b058-cf58834340f0
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@ -83,19 +83,33 @@ tracevar nqs w {
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widgetconfigure qPoints -rows $nqs
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}
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# help postproccessing (hack for help of dvscf_star & drho_star structures)
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foreach ident {dvscf_star drho_star} {
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set obj [_getObjFromVarident $ident]
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set id [$obj getIdFromVarident $ident]
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set helptext [$obj getOptionValue $id helptext]
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foreach elem {open dir ext basis pat} {
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help ${ident}_$elem -helpfmt helpdoc -helptext $helptext
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tracevar dvscf_star_open w {
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if { [varvalue dvscf_star_open] == ".true." } {
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groupwidget dvscf_star_specs enable
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} else {
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groupwidget dvscf_star_specs disable
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}
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}
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tracevar drho_star_open w {
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if { [varvalue drho_star_open] == ".true." } {
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groupwidget drho_star_specs enable
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} else {
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groupwidget drho_star_specs disable
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}
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}
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## help postproccessing (hack for help of dvscf_star & drho_star structures)
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#
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#foreach ident {dvscf_star drho_star} {
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#
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# set obj [_getObjFromVarident $ident]
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# set id [$obj getIdFromVarident $ident]
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# set helptext [$obj getOptionValue $id helptext]
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#
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# foreach elem {open dir ext basis pat} {
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# help ${ident}_$elem -helpfmt helpdoc -helptext $helptext
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# }
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#}
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postprocess {
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@ -112,4 +126,6 @@ postprocess {
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varset reps_type -value {}
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varset nat_todo -value {}
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varset qplot -value {}
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varset dvscf_star_open -value {}
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varset drho_star_open -value {}
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}
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@ -222,37 +222,39 @@ module PH\#auto -title "PWSCF GUI: module PH.x" -script {
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-value {.true. .false.}
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-widget radiobox
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}
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var dvscf_star_dir {
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-variable dvscf_star%dir
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-label "Directory where to store rotated dvscf files (dvscf_star%dir):"
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-widget entrydirselectquote
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-fmt %S -validate string
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}
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var dvscf_star_ext {
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-variable dvscf_star%ext
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-label "Extension to use for the name of dvscf files (dvscf_star%ext):"
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-fmt %S -validate string
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}
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var dvscf_star_basis {
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-variable dvscf_star%basis
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-label "Basis used for the dvscf files (dvscf_star%basis):"
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-widget radiobox
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-fmt %s
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-value {
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'cartesian'
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'modes'
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group dvscf_star_specs -decor none {
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var dvscf_star_dir {
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-variable dvscf_star%dir
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-label "Directory where to store rotated dvscf files (dvscf_star%dir):"
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-widget entrydirselectquote
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-fmt %S -validate string
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}
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-textvalue {
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"basis of cartesian 1-atom displacements <cartesian>"
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"basis of the modes at the rotated q-point <modes>"
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var dvscf_star_ext {
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-variable dvscf_star%ext
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-label "Extension to use for the name of dvscf files (dvscf_star%ext):"
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-fmt %S -validate string
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}
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var dvscf_star_basis {
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-variable dvscf_star%basis
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-label "Basis used for the dvscf files (dvscf_star%basis):"
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-widget radiobox
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-fmt %s
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-value {
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'cartesian'
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'modes'
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}
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-textvalue {
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"basis of cartesian 1-atom displacements <cartesian>"
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"basis of the modes at the rotated q-point <modes>"
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}
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}
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var dvscf_star_pat {
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-variable dvscf_star%pat
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-label "Save displacement patterns and q vector (dvscf_star%pat):"
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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 dvscf_star_pat {
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-variable dvscf_star%pat
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-label "Save displacement patterns and q vector for each dvscf file (dvscf_star%pat):"
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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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@ -269,37 +271,39 @@ module PH\#auto -title "PWSCF GUI: module PH.x" -script {
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-value {.true. .false.}
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-widget radiobox
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}
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var drho_star_dir {
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-variable drho_star%dir
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-label "Directory where to store rotated drho files (drho_star%dir):"
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-widget entrydirselectquote
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-fmt %S -validate string
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}
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var drho_star_ext {
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-variable drho_star%ext
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-label "Extension to use for the name of drho files (drho_star%ext):"
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-fmt %S -validate string
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}
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var drho_star_basis {
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-variable drho_star%basis
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-label "Basis used for the drho files (drho_star%basis):"
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-widget radiobox
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-fmt %s
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-value {
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'cartesian'
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'modes'
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group drho_star_specs -decor none {
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var drho_star_dir {
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-variable drho_star%dir
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-label "Directory where to store rotated drho files (drho_star%dir):"
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-widget entrydirselectquote
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-fmt %S -validate string
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}
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-textvalue {
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"basis of cartesian 1-atom displacements <cartesian>"
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"basis of the modes at the rotated q-point <modes>"
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var drho_star_ext {
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-variable drho_star%ext
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-label "Extension to use for the name of drho files (drho_star%ext):"
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-fmt %S -validate string
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}
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var drho_star_basis {
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-variable drho_star%basis
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-label "Basis used for the drho files (drho_star%basis):"
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-widget radiobox
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-fmt %s
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-value {
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'cartesian'
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'modes'
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}
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-textvalue {
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"basis of cartesian 1-atom displacements <cartesian>"
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"basis of the modes at the rotated q-point <modes>"
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}
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}
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var drho_star_pat {
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-variable drho_star%pat
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-label "Save displacement patterns and q vector (drho_star%pat):"
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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 drho_star_pat {
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-variable drho_star%pat
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-label "Save displacement patterns and q vector for each drho file (drho_star%pat):"
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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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}
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