mirror of https://gitlab.com/QEF/q-e.git
267 lines
6.7 KiB
Tcl
267 lines
6.7 KiB
Tcl
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)"
|
|
}
|
|
-value { 0 1 2 3 4 5 6 7 7 8 9 10 11 12 13 17 18 19 20 21 }
|
|
-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 contour.x (2D)"
|
|
"format suitable for plotrho (2D)"
|
|
"format suitable for gOpenMol (3D)"
|
|
"Gaussian cube-file format (3D)"
|
|
"format suitable for gnuplot (2D)"
|
|
}
|
|
-value { 3 5 0 1 2 4 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
|
|
}
|