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source commands.tcl
module PP\#auto -title "PWSCF GUI: module PP.x" -script {
readfilter ::pwscf::ppReadFilter
#
# Namelist: INPUTPP
#
page extract -name "Specify property to calculate" {
namelist inputpp -name "INPUTPP" {
var prefix \
-label "Prefix of punch file saved by program PW.X (prefix):" \
-widget [list entrybutton "Prefix ..." [list ::pwscf::selectFileRoot $this prefix]] \
-fmt %S -validate string \
-validate string
var outdir {
-label "Temporary directory where PW.X files resides (outdir):"
-widget entrydirselectquote
-fmt %S -validate string
-validate string
}
var filplot {
-label "Output file that will contain the calculated quantity (filplot):"
-fmt %S -validate string
-validate string
}
var plot_num {
-label "What to calculate (plot_num):"
-widget radiobox
-textvalue {
"charge density"
"total potential (= V_bare + V_H + V_xc)"
"local ionic potential (= V_bare)"
"local density of states at specific energies (LDOS)"
"local density of electronic entropy"
"STM images"
"spin polarization (= rho(up) - rho(down))"
"|psi|^2"
"|psi|^2 (noncollinear case)"
"electron localization function (ELF)"
"charge density minus superposition of atomic densities"
"integrated local density of states (ILDOS)"
"electrostatic potential (= V_bare + V_H)"
"sawtooth electric field potential"
"noncolinear magnetization"
"all-electron valence charge density (for PAW)"
"exchange-correlation magnetic field (for noncollinear)"
"reduced density gradient"
"product of density and 2nd-eigenvalue of density Hessian matrix"
"all-electron charge density (valence+core, for PAW)"
"kinetic energy density (for meta-GGA and XDM only)"
}
-value { 0 1 2 3 4 5 6 7 7 8 9 10 11 12 13 17 18 19 20 21 22 }
-fmt %d
}
dimension spin_component {
-label "Spin component (spin_component):"
-widget optionmenu
-textvalue {
"total charge/potential"
"spin up charge/potential"
"spin down charge/potential"
"charge"
"absolute value"
"x component of the magnetization"
"y component of the magnetization"
"z component of the magnetization"
}
-value { 0 1 2 0 0 1 2 3 }
-start 1 -end 2
}
separator -label "--- Options for STM images ---"
group stm -name "STM" {
var sample_bias {
-label "For STM: the bias of the sample [in Ryd] in STM images (sample_bias):"
-validate fortranreal
}
}
separator -label "--- Options for |psi|^2 ---"
group psi2 -name "Psi2" {
dimension kpoint {
-label "For |psi^2|: which k-point (kpoint):"
-widget spinint
-validate posint
-fmt %d
-start 1 -end 2
}
dimension kband {
-label "For |psi^2|: which band (kband):"
-widget spinint
-validate posint
-fmt %d
-start 1 -end 2
}
var lsign {
-label "For |psi^2| & Gamma: save the sign(psi) (lsign):"
-widget radiobox
-textvalue {Yes No}
-value {.true. .false.}
}
}
separator -label "--- Options for LDOS & ILDOS ---"
group ildos -name "ILDOS" {
var emin {
-label "For (I)LDOS: miminum energy [in eV] (emin):"
-validate fortranreal
}
var emax {
-label "FOR (I)LDOS: maximum energy [in eV] (emax):"
-validate fortranreal
}
}
group ldos {
var delta_e {
-label "Spacing of energy grid for LDOS (delta_e):"
-validate fortranposreal
}
var degauss_ldos {
-label "Broadening of energy levels for LDOS in eV (degauss_ldos):"
-validate fortrannonnegreal
}
}
}
}
#
# Namelist: PLOT
#
page chdens -name "Specify Plot " {
namelist plot -name "PLOT" {
var nfile {
-label "Number of data files (nfile):"
-widget spinint
-validate posint
-default 1
}
dimension filepp {
-label "Filenames of data files:"
-start 1
-end 1
-widget entryfileselectquote
-validate string
-fmt %S
}
dimension weight {
-label "Weighting factors:"
-start 1
-end 1
-widget entry
-validate fortranreal
-default 1.0
}
separator -label "--- Plot info ---"
var fileout -label "Name of output file (fileout):" -validate string
var iflag {
-label "Dimensionality of plot (iflag):"
-textvalue {
"1D plot, spherical average"
"1D plot"
"2D plot"
"3D plot"
"2D polar plot"
}
-value { 0 1 2 3 4 }
-widget optionmenu
}
var output_format {
-label "Format of the output (output_format):"
-textvalue {
"XCRYSDEN's XSF format (2D or 3D)"
"XCRYSDEN's XSF format (whole unit cell) (3D)"
"format suitable for gnuplot (1D)"
"format suitable for plotrho (2D)"
"Gaussian cube-file format (3D)"
"format suitable for gnuplot (2D)"
}
-value { 3 5 0 2 6 7 }
-widget optionmenu
}
var interpolation {
-label "Interpolation (interpolation):"
-value { 'fourier' 'bspline' }
-textvalue { Fourier bspline }
-widget optionmenu
}
separator -label "--- Spanning vectors & origin ---"
dimension e1 {
-label "1st spanning vector:"
-validate fortranreal
-start 1
-end 3
-pack left
}
dimension e2 {
-label "2nd spanning vector"
-validate fortranreal
-start 1
-end 3
-pack left
}
dimension e3 {
-label "3rd spanning vector"
-validate fortranreal
-start 1
-end 3
-pack left
}
dimension x0 {
-label "Origin of the plot"
-validate fortranreal
-start 1
-end 3
-pack left
}
separator -label "--- Number of points in each direction ---"
group nxnynz -name nxnynz {
packwidgets left
var nx -label "nx:" -validate posint -widget spinint
var ny -label "ny:" -validate posint -widget spinint
var nz -label "nz:" -validate posint -widget spinint
}
separator -label "--- Polar plot ---"
var radius -label "Radius of the sphere (radius):" -validate real
}
}
# ----------------------------------------------------------------------
# take care of specialties
# ----------------------------------------------------------------------
source pp-event.tcl
# ------------------------------------------------------------------------
# source the HELP file
# ------------------------------------------------------------------------
source pp-help.tcl
}
|
