mirror of https://gitlab.com/QEF/q-e.git
implementation of GUI for RISM
This commit is contained in:
Tone Kokalj
parent
e97d7e0a96
commit
8463fb2133
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@ -36,11 +36,15 @@ proc ::pwscf::pwSelectPseudoDir {moduleObj} {
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# ------------------------------------------------------------------------
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# ::pwscf::pwSelectPseudopotential --
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# ------------------------------------------------------------------------
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# ::pwscf::pwSelectPPFile_
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#
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# This "master" routine is used by ::pwscf::pwSelectPseudopotential &
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# ::pwscf::pwSelectMOLfile because both PP and MOL files are read
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# from pseudo_dir
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# ------------------------------------------------------------------------
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proc ::pwscf::pwSelectPseudopotential {moduleObj variable ir ic} {
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variable pwscf
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proc ::pwscf::pwSelectPPFile_ {moduleObj variable ir ic label} {
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variable pwscf
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global env
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set _dir [string trim [$moduleObj varvalue pseudo_dir] "'"]
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@ -57,13 +61,20 @@ proc ::pwscf::pwSelectPseudopotential {moduleObj variable ir ic} {
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set file [tk_getOpenFile \
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-initialdir $dir \
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-title "Select a Pseudopotential File"]
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-title $label]
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if { $file == "" } {
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return
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}
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set pwscf($moduleObj,LASTDIR,pseudopotential) [file dirname $file]
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$moduleObj varset ${variable}($ir,$ic) -value [file tail $file]
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$moduleObj varset ${variable}($ir,$ic) -value [file tail $file]
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}
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proc ::pwscf::pwSelectPseudopotential {moduleObj variable ir ic} {
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::pwscf::pwSelectPPFile_ $moduleObj $variable $ir $ic "Select a Pseudopotential File"
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}
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proc ::pwscf::pwSelectMOLfile {moduleObj variable ir ic} {
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# MOL files are read from psudo_dir, hence use the ::pwscf::pwSelectPPFile_ routine
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::pwscf::pwSelectPPFile_ $moduleObj $variable $ir $ic "Select a Pseudopotential File"
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}
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@ -159,7 +159,17 @@ tracevar lfcp w {
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groupwidget fcp disable
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}
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}
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tracevar trism w {
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if { [vartextvalue trism] == "Yes" } {
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groupwidget rism enable
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groupwidget solvents_card enable
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} else {
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groupwidget rism disable
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groupwidget solvents_card disable
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}
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}
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tracevar gate w {
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if { [vartextvalue gate] == "Yes" } {
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groupwidget gate_group enable
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@ -257,7 +267,7 @@ tracevar nat w {
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tracevar ntyp w {
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set ntyp [varvalue ntyp]
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widgetconfigure atomic_species -rows $ntyp;
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widgetconfigure atomic_species -rows $ntyp
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widgetconfigure starting_charge -end $ntyp
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widgetconfigure starting_magnetization -end $ntyp; # nspin-dependent
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@ -626,12 +636,35 @@ tracevar ion_velocities w {
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}
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}
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tracevar laue_both_hands w {
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if { [vartextvalue laue_both_hands] == "Yes" } {
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widget laue_one_hand_table forget
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widget laue_both_hands_table create
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widget laue_both_hands_table enable
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} else {
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widget laue_one_hand_table create
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widget laue_one_hand_table enable
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widget laue_both_hands_table forget
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}
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}
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tracevar nsolv w {
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set nsolv [varvalue nsolv]
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if { $nsolv == "" || ! [string is integer $nsolv] || $nsolv < 1 } {
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set nsolv 1
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}
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widgetconfigure laue_one_hand_table -rows $nsolv
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widgetconfigure laue_both_hands_table -rows $nsolv
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}
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# ------------------------------------------------------------------------
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# POST-PROCESSING: assign default values for "traced" variables, ...
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# ------------------------------------------------------------------------
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postprocess {
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varset calculation -value 'scf'
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varset lfcp -value {}
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varset trism -value {}
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varset laue_both_hands -value {}
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varset gate -value {}
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varset ibrav -value {}
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varset how_lattice -value celldm
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@ -654,7 +687,7 @@ postprocess {
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# unused variables
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groupwidget unused_1 disable
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#groupwidget vdw_obsolete disable
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varset specify_atomic_forces -value .false.
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varset specify_add_kpoints -value .false.
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}
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File diff suppressed because it is too large
Load Diff
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@ -221,6 +221,13 @@ module PW -title "PWSCF GUI: module PW.x" -script {
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-value { .true. .false. }
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}
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var trism {
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-label "Perform a 3D-RISM-SCF calculation (trism):"
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-widget radiobox
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-textvalue { Yes No }
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-value { .true. .false. }
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}
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separator -label "--- Berry phase ---"
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var lberry {
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@ -243,7 +250,7 @@ module PW -title "PWSCF GUI: module PW.x" -script {
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-label "Num. of k-points along each symmetry-reduced string (nppstr):"
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-validate posint
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}
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}
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}
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}
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}
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@ -1156,6 +1163,11 @@ module PW -title "PWSCF GUI: module PW.x" -script {
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-value { .true. .false. }
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}
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var diago_gs_nblock {
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-label "RMM-DIIS blocking size of Gram-Schmidt orthogonalization (diago_gs_nblock):"
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-validate int
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}
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separator -label "--- Conjugate-Gradient diagonalization ---"
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var diago_cg_maxiter {
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@ -1558,11 +1570,11 @@ module PW -title "PWSCF GUI: module PW.x" -script {
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########################################################################
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## ##
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## &FCP NAMELIST ##
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## &FCP and &RISM NAMELISTS ##
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## ##
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########################################################################
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page fcpPage -name "FCP" {
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page fcpPage -name "FCP & RISM" {
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namelist fcp -name "FCP" {
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var fcp_mu {
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@ -1665,6 +1677,290 @@ module PW -title "PWSCF GUI: module PW.x" -script {
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-value { .true. .false. }
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}
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}
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namelist rism -name "RISM" {
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var nsolv {
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-label "Number of solvents (nsolv):"
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-widget spinint
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-validate posint
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}
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var closure {
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-label "Type of closure equation (closure):"
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-widget radiobox
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-textvalue {
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"HyperNetted-Chain model <hcn>"
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"Kovalenko and Hirata's model <kh>"
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}
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-value {
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'hcn' 'kh'
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}
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}
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var tempv {
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-label "Solvent temperature in Kelvin (tempv):"
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-validate fortranposreal
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}
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var ecutsolv {
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-label "Energy cutoff for 3D-RISM in Rydberg (ecutsolv):"
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-validate fortranposreal
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}
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dimension solute_lj {
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-label "Type of Lennard-Jones force fields for solutes"
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-widget optionmenu
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-textvalue {
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"None <none>"
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"Universal Force Field <uff>"
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"Clay's Force Field <clayff>"
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"OPLS-AA (generic parameters for QM/MM) <opls-aa>"
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}
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-value {
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'none'
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'uff'
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'clayff'
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'opls-aa'
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}
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-start 1 -end 1
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}
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dimension solute_epsilon {
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-label "Lennard-Jones `epsilon' parameters for solutes \[in kcal/mol\]"
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-validate fortranreal
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-start 1 -end 1
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}
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dimension solute_sigma {
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-label "Lennard-Jones `sigma' parameters for solutes \[in Angstroms\]"
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-validate fortranreal
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-start 1 -end 1
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}
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var rmax_lj {
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-label "Maximum radius of Lennard-Jones for 3D-RISM
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\[in `sigma'\] (rmax_lj):"
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-validate fortranposreal
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}
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page rism_1d -name "1D-RISM" {
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var rmax1d {
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-label "Maximum inter-site radius for 1D-RISM
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\[in Bohr\] (rmax1d) :"
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-validate fortranposreal
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}
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var starting1d {
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-label "How to initialize the 1D-RISM's correlation function
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(starting1d):"
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-widget optionmenu
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-textvalue {
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"start from 0 <zero>"
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"read from file <file>"
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"read from file, and fix correlation function <fix>"
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}
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-value {
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'zero'
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'file'
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'fix'
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}
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}
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var smear1d {
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-label "Smearing radius for 1D-RISM \[in Bohr\] (smear1d):"
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-validate fortranposreal
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}
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var rism1d_maxstep {
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-label "Maximum number of steps for 1D-RISM (rism1d_maxstep)"
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-validate posint
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}
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var rism1d_conv_thr {
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-label "Convergence threshold for 1D-RISM (rism1d_conv_thr):"
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-validate fortranposreal
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}
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var mdiis1d_size {
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-label "Size of MDIIS for 1D-RISM (mdiis1d_size):"
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-validate posint
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}
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var mdiis1d_step {
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-label "Step of MDIIS for 1D-RISM (mdiis1d_step):"
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-validate fortranreal
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}
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var rism1d_bond_width {
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-label "Gaussian width of bonds for 1D-RISM (rism1d_bond_width):"
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-validate fortranposreal
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}
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var rism1d_dielectric {
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-label "Dielectric constant for 1D-RISM (rism1d_dielectric):"
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-validate fortranreal
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}
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var rism1d_molesize {
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-label "Size of solvent molecule for 1D-RISM
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\[in Bohr\] (rism1d_molesize):"
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-validate fortranposreal
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}
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var rism1d_nproc {
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-label "Number of processes to calculate for 1D-RISM (rism1d_nproc):"
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-validate nonnegint
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}
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var rism1d_nproc_switch {
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-label "Number of processes to calculate for 1D-RISM
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(rism1d_nproc_switch):"
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-validate nonnegint
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}
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}
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page rism_3d -name "3D-RISM" {
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var starting3d {
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-label "How to initialize the 3D-RISM's correlation function
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(starting3d):"
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-widget optionmenu
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-textvalue {
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"start from 0 <zero>"
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"read from file <file>"
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}
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-value {
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'zero'
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'file'
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}
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}
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var smear3d {
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-label "Smearing radius for 3D-RISM \[in Bohr\] (smear1d):"
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-validate fortranposreal
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}
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var rism3d_maxstep {
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-label "Maximum number of steps for 3D-RISM (rism3d_maxstep)"
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-validate posint
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}
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var rism3d_conv_thr {
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-label "Convergence threshold for 3D-RISM (rism3d_conv_thr):"
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-validate fortranposreal
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}
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var mdiis3d_size {
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-label "Size of MDIIS for 3D-RISM (mdiis3d_size):"
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-validate posint
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}
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var mdiis3d_step {
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-label "Step of MDIIS for 3D-RISM (mdiis3d_step):"
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-validate fortranreal
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}
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var rism3d_conv_level {
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-label "Convergence level for 3D-RISM (rism3d_conv_level):"
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-validate fortranreal
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}
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var rism3d_planar_average {
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-label "Calculate planar average of solvents after 3D-RISM
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calculation (rism3d_planar_average):"
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-widget radiobox
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-textvalue { Yes No }
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-value { .true. .false. }
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}
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}
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page rism_laue -name "Laue-RISM" {
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var laue_both_hands {
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-label "Use both-hands method in Laue-RISM (laue_both_hands):"
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-widget radiobox
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-textvalue { Yes No }
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-value { .true. .false. }
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}
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var laue_nfit {
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-label "Number of fitting points in Laue-RISM (laue_nfit):"
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-widget spinint
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-validate posint
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}
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var laue_expand_right {
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-label "Expanding length on right-hand side in Laue-RISM
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\[in Bohr\] (laue_expand_right):"
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-validate fortranreal
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}
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var laue_expand_left {
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-label "Expanding length on left-hand side in Laue-RISM
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\[in Bohr\] (laue_expand_left):"
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-validate fortranreal
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}
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var laue_starting_right {
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-label "Starting position on right-hand side in Laue-RISM
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\[in Bohr\] (laue_starting_right):"
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-validate fortranreal
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}
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var laue_starting_left {
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-label "Starting position on left-hand side in Laue-RISM
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\[in Bohr\] (laue_starting_left):"
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-validate fortranreal
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}
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var laue_buffer_right {
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-label "Buffering length on right-hand side in Laue-RISM
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\[in Bohr\] (laue_buffer_right):"
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-validate fortranreal
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}
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var laue_buffer_right_solu {
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-label "Additional buffering length on right-hand side of solute-ward
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in Laue-RISM \[in Bohr\] (laue_buffer_right_solu):"
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-validate fortranreal
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}
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var laue_buffer_right_solv {
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-label "Additional buffering length on right-hand side of solvent-ward
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in Laue-RISM \[in Bohr\] (laue_buffer_right_solv):"
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-validate fortranreal
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}
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var laue_buffer_left {
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-label "Buffering length on left-hand side in Laue-RISM
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\[in Bohr\] (laue_buffer_left):"
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-validate fortranreal
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}
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var laue_buffer_left_solu {
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-label "Additional buffering length on left-hand side of solute-ward
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in Laue-RISM \[in Bohr\] (laue_buffer_left_solu):"
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-validate fortranreal
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}
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var laue_buffer_left_solv {
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-label "Additional buffering length on left-hand side of solvent-ward
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in Laue-RISM \[in Bohr\] (laue_buffer_left_solv):"
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-validate fortranreal
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}
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var laue_wall {
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-label "Repulsive wall with (1/r)^12 term of Lennard-Jones
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potential (laue_wall):"
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-widget radiobox
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-textvalue {
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"wall is not defined <none>"
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"edge position of wall is defined automatically <auto>"
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"edge position of wall is defined manually <manual>"
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}
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-value {
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'none'
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'auto'
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'manual'
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}
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}
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var laue_wall_z {
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-label "Edge position of repulsive wall in Laue-RISM
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\[in Bohr\] (laue_wall_z):"
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-validate fortranreal
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}
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var laue_wall_rho {
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-label "Density of repulsive wall in Laue-RISM
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\[in 1/Bohr^3\] (laue_wall_rho):"
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-validate fortranreal
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}
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var laue_wall_epsilon {
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-label "Lennard-Jones parameter `epsilon' for repulsive wall
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in Laue-RISM \[in kcal/mol\] (laue_wall_epsilon):"
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-validate fortranreal
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}
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var laue_wall_sigma {
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-label "Lennard-Jones parameters `sigma' for repulsive wall
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in Laue-RISM \[in Angstrom\] (laue_wall_sigma):"
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-validate fortranreal
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}
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var laue_wall_lj6 {
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-label "Use attractive term of Lennard-Jones (laue_wall_lj6):"
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-widget radiobox
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-textvalue { Yes No }
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-value { .true. .false. }
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}
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}
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}
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}
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########################################################################
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@ -1883,126 +2179,103 @@ module PW -title "PWSCF GUI: module PW.x" -script {
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page otherPage -name "Other Cards" {
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# CARD: HUBBARD
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group hubbard_card -name "Card: HUBBARD" -decor normal {
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auxilvar hubbard_enable {
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-label "Activate the HUBBARD card:"
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-value {Yes No}
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-widget radiobox
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-default No
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}
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group hubbard_group -decor none {
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line hubbard_line -decor none {
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keyword hubbard HUBBARD
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var HUBBARD_flags {
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-label "HUBBARD's card option:"
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-value {
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atomic
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ortho-atomic
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norm-atomic
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wf
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pseudo
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}
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-widget optionmenu
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}
|
||||
page hubbard_page -name "Hubbard" {
|
||||
group hubbard_card -name "Card: HUBBARD" -decor normal {
|
||||
auxilvar hubbard_enable {
|
||||
-label "Activate the HUBBARD card:"
|
||||
-value {Yes No}
|
||||
-widget radiobox
|
||||
-default No
|
||||
}
|
||||
group hubbard_group -decor none {
|
||||
line hubbard_line -decor none {
|
||||
keyword hubbard HUBBARD
|
||||
var HUBBARD_flags {
|
||||
-label "HUBBARD's card option:"
|
||||
-value {
|
||||
atomic
|
||||
ortho-atomic
|
||||
norm-atomic
|
||||
wf
|
||||
pseudo
|
||||
}
|
||||
-widget optionmenu
|
||||
}
|
||||
}
|
||||
text hubbard_specs \
|
||||
-label "Specs of the HUBBARD card:" \
|
||||
-readvar ::pwscf::pwscf($this,HUBBARD)
|
||||
}
|
||||
text hubbard_specs \
|
||||
-label "Specs of the HUBBARD card:" \
|
||||
-readvar ::pwscf::pwscf($this,HUBBARD)
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
# CARD: CONSTRAINTS
|
||||
page constraints_page -name "Constraints" {
|
||||
group constraints_group -name "Card: CONSTRAINTS" -decor normal {
|
||||
|
||||
auxilvar constraints_enable {
|
||||
-label "Use constraints:"
|
||||
-value {Yes No}
|
||||
-widget radiobox
|
||||
-default No
|
||||
}
|
||||
|
||||
group constraints_card -decor none {
|
||||
|
||||
keyword constraints_key CONSTRAINTS\n
|
||||
|
||||
line constraints_line1 -decor none {
|
||||
var nconstr {
|
||||
-label "Number of constraints:"
|
||||
-validate posint
|
||||
-widget spinint
|
||||
-default 1
|
||||
-outfmt " %d "
|
||||
}
|
||||
var constr_tol {
|
||||
-label "Tolerance for keeping the constraints satisfied:"
|
||||
-validate fortranposreal
|
||||
}
|
||||
}
|
||||
|
||||
table constraints_table {
|
||||
-caption "Enter constraints data:\n constraint-type constr(1,.) constr(2,.) ... { constr_target(.) }\n\n(see Help for the format of \"constraint-specification\")"
|
||||
-head {constraint-type constraint-specifications ... ... ... ...}
|
||||
-validate {string fortranreal}
|
||||
-cols 6
|
||||
-rows 1
|
||||
-optionalcols 3
|
||||
-widgets {{optionmenu {'type_coord' 'atom_coord' 'distance' 'planar_angle' 'torsional_angle' 'bennett_proj'}} entry}
|
||||
-outfmt {" %s " %S}
|
||||
-infmt {%d %S}
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
group constraints_group -name "Card: CONSTRAINTS" -decor normal {
|
||||
|
||||
auxilvar constraints_enable {
|
||||
-label "Use constraints:"
|
||||
-value {Yes No}
|
||||
-widget radiobox
|
||||
-default No
|
||||
}
|
||||
|
||||
group constraints_card -decor none {
|
||||
|
||||
keyword constraints_key CONSTRAINTS\n
|
||||
|
||||
line constraints_line1 -decor none {
|
||||
var nconstr {
|
||||
-label "Number of constraints:"
|
||||
-validate posint
|
||||
-widget spinint
|
||||
-default 1
|
||||
-outfmt " %d "
|
||||
}
|
||||
var constr_tol {
|
||||
-label "Tolerance for keeping the constraints satisfied:"
|
||||
-validate fortranposreal
|
||||
}
|
||||
}
|
||||
|
||||
table constraints_table {
|
||||
-caption "Enter constraints data:\n constraint-type constr(1,.) constr(2,.) ... { constr_target(.) }\n\n(see Help for the format of \"constraint-specification\")"
|
||||
-head {constraint-type constraint-specifications ... ... ... ...}
|
||||
-validate {string fortranreal}
|
||||
-cols 6
|
||||
-rows 1
|
||||
-optionalcols 3
|
||||
-widgets {{optionmenu {'type_coord' 'atom_coord' 'distance' 'planar_angle' 'torsional_angle' 'bennett_proj'}} entry}
|
||||
-outfmt {" %s " %S}
|
||||
-infmt {%d %S}
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
# CARD: OCCUPATIONS
|
||||
|
||||
group occupations_card -name "Card: OCCUPATIONS" -decor normal {
|
||||
keyword occupations_key OCCUPATIONS\n
|
||||
text occupations_table \
|
||||
-caption "Syntax for NON-spin polarized case:\n u(1) .... .... .... u(10)\n u(11) .... u(nbnd)\n\nSyntax for spin-polarized case:\n u(1) .... .... .... u(10)\n u(11) .... u(nbnd)\n d(1) .... .... .... d(10)\n d(11) .... d(nbnd)" \
|
||||
-label "Specify occupation of each state (from 1 to nbnd) such that 10 occupations are written per line:" \
|
||||
-readvar ::pwscf::pwscf($this,OCCUPATIONS)
|
||||
page occupations_page -name "Occupations" {
|
||||
group occupations_card -name "Card: OCCUPATIONS" -decor normal {
|
||||
keyword occupations_key OCCUPATIONS\n
|
||||
text occupations_table \
|
||||
-caption "Syntax for NON-spin polarized case:\n u(1) .... .... .... u(10)\n u(11) .... u(nbnd)\n\nSyntax for spin-polarized case:\n u(1) .... .... .... u(10)\n u(11) .... u(nbnd)\n d(1) .... .... .... d(10)\n d(11) .... d(nbnd)" \
|
||||
-label "Specify occupation of each state (from 1 to nbnd) such that 10 occupations are written per line:" \
|
||||
-readvar ::pwscf::pwscf($this,OCCUPATIONS)
|
||||
}
|
||||
}
|
||||
|
||||
# CARD: ATOMIC_VELOCITIES
|
||||
|
||||
group atomic_velocities_group -name "Card: ATOMIC_VELOCITIES" -decor normal {
|
||||
|
||||
keyword atomic_velocities_key ATOMIC_VELOCITIES\n
|
||||
page atm_vel_forces_page -name "Atomic Velocities + Forces" {
|
||||
|
||||
table atomic_velocities {
|
||||
-caption "Atomic velocities:"
|
||||
-head {Atomic-label Vx-component Vy-component Vz-component}
|
||||
-validate {string fortranreal fortranreal fortranreal}
|
||||
-cols 4
|
||||
-rows 1
|
||||
-outfmt {" %3s" " %14.9f" %14.9f %14.9f}
|
||||
-widgets {entry entry entry entry}
|
||||
}
|
||||
|
||||
loaddata atomic_velocities ::pwscf::pwLoadAtomicVelocities \
|
||||
"Load atomic velocities from file ..."
|
||||
}
|
||||
|
||||
# CARD: ATOMIC_FORCES
|
||||
# CARD: ATOMIC_VELOCITIES
|
||||
|
||||
group atomic_forces_group -name "Card: ATOMIC_FORCES" -decor normal {
|
||||
group atomic_velocities_group -name "Card: ATOMIC_VELOCITIES" -decor normal {
|
||||
|
||||
auxilvar specify_atomic_forces {
|
||||
-label "Specify atomic forces:"
|
||||
-widget radiobox
|
||||
-textvalue { Yes No }
|
||||
-value { .true. .false. }
|
||||
}
|
||||
|
||||
group atomic_forces_specs -decor none {
|
||||
keyword atomic_forces_key ATOMIC_FORCES\n
|
||||
|
||||
table atomic_forces {
|
||||
-caption "Atomic forces:"
|
||||
-head {Atomic-label Fx-component Fy-component Fz-component}
|
||||
keyword atomic_velocities_key ATOMIC_VELOCITIES\n
|
||||
|
||||
table atomic_velocities {
|
||||
-caption "Atomic velocities:"
|
||||
-head {Atomic-label Vx-component Vy-component Vz-component}
|
||||
-validate {string fortranreal fortranreal fortranreal}
|
||||
-cols 4
|
||||
-rows 1
|
||||
|
|
@ -2010,8 +2283,76 @@ module PW -title "PWSCF GUI: module PW.x" -script {
|
|||
-widgets {entry entry entry entry}
|
||||
}
|
||||
|
||||
loaddata atomic_forces ::pwscf::pwLoadAtomicForces \
|
||||
"Load atomic forces from file ..."
|
||||
loaddata atomic_velocities ::pwscf::pwLoadAtomicVelocities \
|
||||
"Load atomic velocities from file ..."
|
||||
}
|
||||
|
||||
# CARD: ATOMIC_FORCES
|
||||
|
||||
group atomic_forces_group -name "Card: ATOMIC_FORCES" -decor normal {
|
||||
|
||||
auxilvar specify_atomic_forces {
|
||||
-label "Specify atomic forces:"
|
||||
-widget radiobox
|
||||
-textvalue { Yes No }
|
||||
-value { .true. .false. }
|
||||
}
|
||||
|
||||
group atomic_forces_specs -decor none {
|
||||
keyword atomic_forces_key ATOMIC_FORCES\n
|
||||
|
||||
table atomic_forces {
|
||||
-caption "Atomic forces:"
|
||||
-head {Atomic-label Fx-component Fy-component Fz-component}
|
||||
-validate {string fortranreal fortranreal fortranreal}
|
||||
-cols 4
|
||||
-rows 1
|
||||
-outfmt {" %3s" " %14.9f" %14.9f %14.9f}
|
||||
-widgets {entry entry entry entry}
|
||||
}
|
||||
|
||||
loaddata atomic_forces ::pwscf::pwLoadAtomicForces \
|
||||
"Load atomic forces from file ..."
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
page solvents_page -name "Solvents" {
|
||||
group solvents_card -name "Card: SOLVENTS" -decor normal {
|
||||
line solvents_line -decor none {
|
||||
keyword solvents SOLVENTS
|
||||
var SOLVENTS_flags {
|
||||
-label "Solvents' densities are specified as:"
|
||||
-widget radiobox
|
||||
-textvalue {
|
||||
"number of molecules per unit cell <1/cell>"
|
||||
"molar concentrations <mol/L>"
|
||||
"in gram per cm^3 <g/cm^3>"
|
||||
}
|
||||
-value {
|
||||
1/cell
|
||||
mol/L
|
||||
g/cm^3
|
||||
}
|
||||
}
|
||||
}
|
||||
table laue_one_hand_table \
|
||||
-caption "Specs of solvents (for laue_both_hands = .false.): " \
|
||||
-head {{Solvent molecule's label} {its density} {its MOL file}} \
|
||||
-cols 3 \
|
||||
-rows 1 \
|
||||
-outfmt {" %S" %14.9f " %S"} \
|
||||
-validate {whatever fortranreal whatever} \
|
||||
-widgets [list entry entry [list entrybutton "MOL file ..." [list ::pwscf::pwSelectMOLfile $this laue_one_hand_table]]]
|
||||
|
||||
table laue_both_hands_table \
|
||||
-caption "Specs of solvents (for laue_both_hands = .true.): " \
|
||||
-head {{Solvent molecule's label} {its left density} {its right density} {its MOL file}} \
|
||||
-cols 4 \
|
||||
-rows 1 \
|
||||
-outfmt {" %S" %14.9f %14.9f " %S"} \
|
||||
-validate {whatever fortranreal fortranreal whatever} \
|
||||
-widgets [list entry entry entry [list entrybutton "MOL file ..." [list ::pwscf::pwSelectMOLfile $this laue_both_hands_table]]]
|
||||
}
|
||||
}
|
||||
}
|
||||
|
|
|
|||
Loading…
Reference in New Issue