mirror of https://gitlab.com/QEF/q-e.git
updating the ph.x module of PWgui (i.e., synchronization with QE v-5.1svn)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10888 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
kokalj
parent
3e76d41e09
commit
d1862fcfa5
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@ -56,20 +56,60 @@ tracevar reps_type w {
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}
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tracevar nat_todo w {
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if { [varvalue nat_todo] < 1 } {
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groupwidget atom_disp_line disable
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if { [varvalue nat_todo] == "" } {
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widget nat_todo_list disable
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} else {
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groupwidget atom_disp_line enable
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if { [varvalue nat_todo] < 1 } {
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widget nat_todo_list disable
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} else {
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widget nat_todo_list enable
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}
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}
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}
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tracevar qplot w {
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if { [varvalue qplot] == ".true." } {
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groupwidget qPointsSpec enable
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groupwidget xq_list disable
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} else {
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groupwidget qPointsSpec disable
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groupwidget xq_list enable
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}
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}
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tracevar nqs w {
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set nqs [varvalue nqs]
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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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}
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}
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postprocess {
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varset ldisp -value .false.
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varset lraman -value .false.
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varset elop -value .false.
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varset trans -value .true.
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varset epsil -value .false.
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varset recover -value .false.
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varset fpol -value .false.
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varset reps_type -value {}
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widget dvscf_star forget
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widget drho_star forget
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varset ldisp -value .false.
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varset lraman -value .false.
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varset elop -value .false.
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varset trans -value .true.
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varset epsil -value .false.
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varset recover -value .false.
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varset fpol -value .false.
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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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}
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@ -429,6 +429,107 @@ help recover -helpfmt helpdoc -helptext {
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}
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# ------------------------------------------------------------------------
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help low_directory_check -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>low_directory_check</b></big>
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</li>
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<br><li> <em>Type: </em>LOGICAL</li>
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<br><li> <em>Default: </em> .false.
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</li>
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<br><li> <em>Description:</em>
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</li>
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<blockquote><pre>
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If .true. search in the phsave directory only the
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quantities requested in input.
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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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help only_init -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>only_init</b></big>
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</li>
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<br><li> <em>Type: </em>LOGICAL</li>
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<br><li> <em>Default: </em> .false.
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</li>
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<br><li> <em>Description:</em>
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</li>
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<blockquote><pre>
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If .true. only the bands and other
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initialization quantities are calculated.
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(used for GRID parallelization)
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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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help qplot -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>qplot</b></big>
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</li>
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<br><li> <em>Type: </em>LOGICAL</li>
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<br><li> <em>Default: </em> .false.
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</li>
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<br><li> <em>Description:</em>
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</li>
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<blockquote><pre> If .true. a list of q points is read from input.
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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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help q2d -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>q2d</b></big>
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</li>
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<br><li> <em>Type: </em>LOGICAL</li>
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<br><li> <em>Default: </em> .false.
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</li>
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<br><li> <em>Description:</em>
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</li>
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<blockquote><pre>
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If .true. three q points and relative weights are
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read from input. The three q points define the rectangle
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q(:,1) + l (q(:,2)-q(:,1)) + m (q(:,3)-q(:,1)) where
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0< l,m < 1. The weights are integer and those of points two
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and three are the number of points in the two directions.
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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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help q_in_band_form -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>q_in_band_form</b></big>
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</li>
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<br><li> <em>Type: </em>LOGICAL</li>
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<br><li> <em>Default: </em> .false.
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</li>
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<br><li> <em>Description:</em>
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</li>
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<blockquote><pre>
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This flag is used only when qplot is .true. and q2d is
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.false.. When .true. each couple of q points q(:,i+1) and
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q(:,i) define the line from q(:,i) to q(:,i+1) and nq
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points are generated along that line. nq is the weigth of
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q(:,i). When .false. only the list of q points given as
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input is calculated. The weights are not used.
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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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help electron_phonon -helpfmt helpdoc -helptext {
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<ul>
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@ -763,7 +864,7 @@ Choose the subset of atoms to be used in the linear response
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calculation: "nat_todo" atoms, specified in input (see below)
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are displaced. Can be used to estimate modes for a molecule
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adsorbed over a surface without performing a full fledged
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calculation. Use with care, at your own risk,m and be aware
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calculation. Use with care, at your own risk, and be aware
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that this is an approximation and may not work.
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IMPORTANT:
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* nat_todo <= nat
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@ -936,7 +1037,7 @@ Notice that the defaults are different.
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grouphelp {xq1 xq2 xq3} -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variables: </em><big><b> xq(1) xq(2) xq(3)
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</b></big>
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</b></big>
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</li>
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<br><li> <em>Type: </em>REAL</li>
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<br><li> <em>Description:</em>
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@ -944,13 +1045,58 @@ grouphelp {xq1 xq2 xq3} -helpfmt helpdoc -helptext {
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<blockquote><pre>
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The phonon wavevector, in units of 2pi/a0
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(a0 = lattice parameter).
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Not used if ldisp=.true.
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</pre></blockquote>
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Not used if ldisp=.true. or qplot=.true.
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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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help nqs -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>nqs</b></big>
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</li>
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<br><li> <em>Type: </em>INTEGER</li>
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<br><li> <em>Description:</em>
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</li>
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<blockquote><pre>
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Number of q points in the list. Used only if qplot=.true.
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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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help qPoints -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variables: </em><big><b>xq1, xq2, xq3</b></big>
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</li>
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<br><li> <em>Type: </em>REAL</li>
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<br><li> <em>Description:</em>
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</li>
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<blockquote><pre>
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q-point coordinates; used only with ldisp=.true. and qplot=.true.
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The phonon wavevector, in units of 2pi/a0 (a0 = lattice parameter).
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The meaning of these q points and their weights nq depend on the
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flags q2d and q_in_band_form. (NB: nq is integer)
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</pre></blockquote>
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</ul><ul>
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<li> <em>Variable: </em><big><b>nq</b></big>
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</li>
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<br><li> <em>Type: </em>INTEGER</li>
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<br><li> <em>Description:</em>
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</li>
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<blockquote><pre>
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The weight of the q-point; the meaning of nq depends
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on the flags q2d and q_in_band_form.
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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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help nat_todo_list -helpfmt helpdoc -helptext {
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<ul>
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@ -313,6 +313,41 @@ module PH\#auto -title "PWSCF GUI: module PH.x" -script {
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-widget radiobox
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}
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var low_directory_check {
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-label "(low_directory_check):"
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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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var only_init {
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-label "Calculate only bands and other initialization quantities (only_init):"
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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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var qplot {
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-label "Read a list of q-points from input (qplot):"
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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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var q2d {
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-label "(q2d):"
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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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var q_in_band_form {
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-label "(q_in_band_form):"
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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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var lqdir {
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-label "Creates inside outdir a separate subdirectory for each q vector (lqdir):"
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-textvalue {Yes No}
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@ -474,6 +509,20 @@ module PH\#auto -title "PWSCF GUI: module PH.x" -script {
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}
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}
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group qPointsSpec -name "q-points specification" -decor normal {
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line nqs_line -decor none {
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var nqs -label "Number of q-points:" -validate posint -widget spinint -default 1 -outfmt %3d
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}
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table qPoints {
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-caption "Enter q-points coordinates and weights:"
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-head {xq1 xq2 xq3 nq}
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-validate {fortranreal fortranreal fortranreal int}
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-cols 4
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-rows 1
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-outfmt {%13.8f %13.8f %13.8f %3d}
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}
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}
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line atom_disp_line -name "List of atoms to displace:" {
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var nat_todo_list {
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-label "Indices of atoms (comma or whitespace separated):"
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@ -489,21 +538,4 @@ module PH\#auto -title "PWSCF GUI: module PH.x" -script {
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# source the HELP file
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# ------------------------------------------------------------------------
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source ph-help.tcl
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# help postproccessing (hack for help of dvscf_star & drho_stur 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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}
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}
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postprocess {
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widget dvscf_star forget
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widget drho_star forget
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}
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}
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