mirror of https://gitlab.com/QEF/q-e.git
updating pwgui's ph.x module
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5311 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
kokalj
parent
dbb43e1437
commit
22341ee0a2
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@ -11,6 +11,7 @@ tracevar ldisp w {
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widget lnscf disable
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groupwidget xq_line disable
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groupwidget nq enable
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groupwidget q_spec enable
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} else {
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widget lraman enable
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widget elop enable
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@ -18,6 +19,7 @@ tracevar ldisp w {
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widget lnscf enable
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groupwidget xq_line enable
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groupwidget nq disable
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groupwidget q_spec disable
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}
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}
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@ -39,15 +41,15 @@ tracevar elop w {
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tracevar reps_type w {
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widget maxirr disable
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widget nrapp disable
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widget nat_todo disable
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groupwidget start_last_irr disable
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groupwidget representation_line disable
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groupwidget atom_disp_line disable
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switch -- [varvalue reps_type] {
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maxirr {
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widget maxirr enable
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start_last_irr {
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groupwidget start_last_irr enable
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}
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nrapp {
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widget nrapp enable
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@ -7,9 +7,9 @@
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# ------------------------------------------------------------------------
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help title_ph -helpfmt helpdoc -helptext {
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help title_line -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>title_ph</b></big>
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<li> <em>Variable: </em><big><b>title_line</b></big>
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</li>
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<br><li> <em>Type: </em>CHARACTER</li>
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<br><li> <em>Description:</em>
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@ -34,7 +34,7 @@ help amass -helpfmt helpdoc -helptext {
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</li>
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<blockquote><pre>
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Atomic mass [amu] of each atomic type.
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If not specified, masses are read from data file
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If not specified, masses are read from data file.
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</pre></blockquote>
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</ul>
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@ -69,7 +69,7 @@ help prefix -helpfmt helpdoc -helptext {
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<br><li> <em>Description:</em>
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</li>
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<blockquote><pre>
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Prepended to input/output filenames; must be the same
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Prepended to input/output filenames; must be the same
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used in the calculation of unperturbed system.
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</pre></blockquote>
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</ul>
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@ -83,7 +83,7 @@ help niter_ph -helpfmt helpdoc -helptext {
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<li> <em>Variable: </em><big><b>niter_ph</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>Default: </em> 50
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<br><li> <em>Default: </em> 100
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</li>
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<br><li> <em>Description:</em>
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</li>
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@ -101,11 +101,32 @@ help tr2_ph -helpfmt helpdoc -helptext {
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<li> <em>Variable: </em><big><b>tr2_ph</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>Default: </em> 1e-10
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<br><li> <em>Default: </em> 1e-12
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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> Threshold for selfconsistency.
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<blockquote><pre> Threshold for self-consistency.
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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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help alpha_mix1 -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>alpha_mix(niter)</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>Default: </em> alpha_mix(1)=0.7
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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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Mixing factor (for each iteration) for updating
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the scf potential:
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vnew(in) = alpha_mix*vold(out) + (1-alpha_mix)*vold(in)
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</pre></blockquote>
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</ul>
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@ -249,7 +270,7 @@ help epsil -helpfmt helpdoc -helptext {
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If .true. in a q=0 calculation for a non metal the
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macroscopic dielectric constant of the system is
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computed. Do not set epsil to .true. if you have a
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metallic system or q/=0: the code will complain and stop
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metallic system or q/=0: the code will complain and stop.
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</pre></blockquote>
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</ul>
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@ -305,8 +326,9 @@ help trans -helpfmt helpdoc -helptext {
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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. the phonons are computed
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if trans .and. epsil effective charges are calculated
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If .true. the phonons are computed.
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If trans .and. epsil are .true. effective charges are
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calculated.
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</pre></blockquote>
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</ul>
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@ -324,9 +346,9 @@ help lraman -helpfmt helpdoc -helptext {
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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. calculate nonresonant Raman coefficients
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If .true. calculate non-resonant Raman coefficients
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using second-order response as in:
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M. Lazzeri and F. Mauri, Phys. Rev. Lett. 90, 036401 (2003)
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M. Lazzeri and F. Mauri, Phys. Rev. Lett. 90, 036401 (2003).
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</pre></blockquote>
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</ul>
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@ -343,7 +365,7 @@ help eth_rps -helpfmt helpdoc -helptext {
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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> threshold for calculation of Pc R |psi>
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<blockquote><pre> Threshold for calculation of Pc R |psi>.
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</pre></blockquote>
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</ul>
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@ -360,7 +382,7 @@ help eth_ns -helpfmt helpdoc -helptext {
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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> threshold for non-scf wavefunction calculation
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<blockquote><pre> Threshold for non-scf wavefunction calculation.
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</pre></blockquote>
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</ul>
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@ -377,7 +399,7 @@ help dek -helpfmt helpdoc -helptext {
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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> delta_xk used for wavefunction derivation wrt k
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<blockquote><pre> Delta_xk used for wavefunction derivation wrt k.
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</pre></blockquote>
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</ul>
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@ -394,7 +416,7 @@ help recover -helpfmt helpdoc -helptext {
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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. restart from an interrupted run
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<blockquote><pre> If .true. restart from an interrupted run.
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</pre></blockquote>
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</ul>
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@ -412,7 +434,7 @@ help elph -helpfmt helpdoc -helptext {
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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. electron-phonon lambda coeffs are computed
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If .true. electron-phonon lambda coefficients are computed.
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For metals only, requires gaussian smearing.
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@ -434,10 +456,12 @@ help zue -helpfmt helpdoc -helptext {
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<li> <em>Variable: </em><big><b>zue</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. in a q=0 calculation for a non metal the
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If .true. in a q=0 calculation for a non metal the
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effective charges are computed from the phonon
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density responses. Note that if trans.and.epsil
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effective charges are calculated using a different
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@ -460,7 +484,7 @@ help elop -helpfmt helpdoc -helptext {
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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 calculate electro-optic tensor
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If .true. calculate electro-optic tensor.
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</pre></blockquote>
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</ul>
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@ -478,9 +502,9 @@ help fpol -helpfmt helpdoc -helptext {
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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. calculate dynamic polarizabilities
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If .true. calculate dynamic polarizabilities
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( experimantal stage, see example33 for calculation
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of methane )
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of methane ).
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</pre></blockquote>
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</ul>
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@ -497,7 +521,10 @@ help lnscf -helpfmt helpdoc -helptext {
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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. the run makes first a nscf calculation.
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<blockquote><pre>
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If .true. the run makes first a pw.x nscf calculation.
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The pw.x data file should not be produced using
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"calculation='phonon'" in this case.
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</pre></blockquote>
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</ul>
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@ -515,8 +542,8 @@ help ldisp -helpfmt helpdoc -helptext {
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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. the run calculates phonons for a grid of
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q-points specified by nq1, nq2, nq3 - for direct
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If .true. the run calculates phonons for a grid of
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q-points specified by nq1, nq2, nq3 - for direct
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calculation of the entire phonon dispersion.
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The pw.x data file should not be produced using
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"calculation='phonon'" in this case.
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@ -532,7 +559,7 @@ grouphelp {nq1 nq2 nq3} -helpfmt helpdoc -helptext {
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<li> <em>Variables: </em><big><b>nq1, nq2, nq3</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>Default: </em> 0
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<br><li> <em>Default: </em> 0,0,0
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</li>
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<br><li> <em>Description:</em>
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</li>
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@ -552,14 +579,16 @@ grouphelp {iq1 iq2 iq3} -helpfmt helpdoc -helptext {
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<li> <em>Variables: </em><big><b>iq1, iq2, iq3</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>Default: </em> 0,0,0
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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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These go together with nq1, nq2, nq3 and allow to choose
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just one point out of the Monkhorst-Pack grid with ldisp=.true.
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Note the the actual point chosen is something like
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(iq1-1)/nq1, (iq2-1)/nq2, (iq3-1)/nq3 (so, check the
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output for what you get). Also make sure that PW left *.wfc
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(iq1-1)/nq1, (iq2-1)/nq2, (iq3-1)/nq3 (so, check the output
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for what you get). Also make sure that PW left *.wfc
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files behind (no 'phonon' is needed though).
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</pre></blockquote>
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</ul>
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@ -574,7 +603,7 @@ help nrapp -helpfmt helpdoc -helptext {
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</li>
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<br><li> <em>Type: </em>INTEGER</li>
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<br><li> <em>Default: </em> 0, i.e. use all irreps
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</li>
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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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@ -585,29 +614,59 @@ for which the linear response calculation is performed:
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IMPORTANT:
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* nrapp must be <= 3*nat
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* do not specify "nat_todo" together with "nrapp"
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</pre></blockquote>
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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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help maxirr -helpfmt helpdoc -helptext {
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help start_irr -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>maxirr</b></big>
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<li> <em>Variable: </em><big><b>start_irr</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>Default: </em> 0, i.e. use all irreps
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</li>
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<br><li> <em>Default: </em> 1
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</li>
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<br><li> <em>See: </em> last_irr
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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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Perform calculations only up to the first "maxirr" irreps.
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Perform calculations only from start_irr to last_irr
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irreducible representations.
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IMPORTANT:
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* maxirr must be <= 3*nat
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* do not specify "nat_todo" or "nrapp" together with "maxirr"
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</pre></blockquote>
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* start_irr must be <= 3*nat
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* do not specify "nat_todo" or "nrapp" together with
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"start_irr", "last_irr"
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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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help last_irr -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>last_irr</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>Default: </em> 3*nat
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</li>
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<br><li> <em>See: </em> start_irr
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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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Perform calculations only from start_irr to last_irr
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irreducible representations.
|
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|
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IMPORTANT:
|
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* start_irr must be <= 3*nat
|
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* do not specify "nat_todo" or "nrapp" together with
|
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"start_irr", "last_irr"
|
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</pre></blockquote>
|
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</ul>
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|
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}
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@ -620,7 +679,7 @@ help nat_todo -helpfmt helpdoc -helptext {
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</li>
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<br><li> <em>Type: </em>INTEGER</li>
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<br><li> <em>Default: </em> 0, i.e. displace all atoms
|
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</li>
|
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</li>
|
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<br><li> <em>Description:</em>
|
||||
</li>
|
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<blockquote><pre>
|
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|
|
@ -629,9 +688,82 @@ calculation: "nat_todo" atoms, specified in input (see below)
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are displaced.
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IMPORTANT:
|
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* nat_todo <= nat
|
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* do not specify "nrapp" together with "nat_todo"
|
||||
</pre></blockquote>
|
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* nat_todo <= nat
|
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* do not specify "nrapp" together with "nat_todo"
|
||||
</pre></blockquote>
|
||||
</ul>
|
||||
|
||||
}
|
||||
|
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|
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# ------------------------------------------------------------------------
|
||||
help modenum -helpfmt helpdoc -helptext {
|
||||
<ul>
|
||||
<li> <em>Variable: </em><big><b>modenum</b></big>
|
||||
</li>
|
||||
<br><li> <em>Type: </em>INTEGER</li>
|
||||
<br><li> <em>Default: </em> 0
|
||||
</li>
|
||||
<br><li> <em>Description:</em>
|
||||
</li>
|
||||
<blockquote><pre>
|
||||
For single-mode phonon calculation : modenum is the index of the
|
||||
irreducible representation (irrep) into which the reducible
|
||||
representation formed by the 3*nat atomic displacements are
|
||||
decomposed in order to perform the phonon calculation.
|
||||
</pre></blockquote>
|
||||
</ul>
|
||||
|
||||
}
|
||||
|
||||
|
||||
# ------------------------------------------------------------------------
|
||||
help start_q -helpfmt helpdoc -helptext {
|
||||
<ul>
|
||||
<li> <em>Variable: </em><big><b>start_q</b></big>
|
||||
</li>
|
||||
<br><li> <em>Type: </em>INTEGER</li>
|
||||
<br><li> <em>Default: </em> 1
|
||||
</li>
|
||||
<br><li> <em>See: </em> last_q
|
||||
</li>
|
||||
<br><li> <em>Description:</em>
|
||||
</li>
|
||||
<blockquote><pre>
|
||||
Used only when ldisp=.true..
|
||||
Computes only the q points from start_q to last_q.
|
||||
|
||||
IMPORTANT:
|
||||
* start_q must be <= nqs (number of q points found)
|
||||
* do not specify "nat_todo" or "nrapp" together with
|
||||
"start_q", "last_q"
|
||||
</pre></blockquote>
|
||||
</ul>
|
||||
|
||||
}
|
||||
|
||||
|
||||
# ------------------------------------------------------------------------
|
||||
help last_q -helpfmt helpdoc -helptext {
|
||||
<ul>
|
||||
<li> <em>Variable: </em><big><b>last_q</b></big>
|
||||
</li>
|
||||
<br><li> <em>Type: </em>INTEGER</li>
|
||||
<br><li> <em>Default: </em> number of q points
|
||||
</li>
|
||||
<br><li> <em>See: </em> start_q
|
||||
</li>
|
||||
<br><li> <em>Description:</em>
|
||||
</li>
|
||||
<blockquote><pre>
|
||||
Used only when ldisp=.true..
|
||||
Computes only the q points from start_q to last_q.
|
||||
|
||||
IMPORTANT
|
||||
* last_q must be <= nqs (number of q points)
|
||||
* do not specify "nat_todo" or "nrapp" together with
|
||||
"start_q", "last_q"
|
||||
</pre></blockquote>
|
||||
</ul>
|
||||
|
||||
}
|
||||
|
|
@ -647,9 +779,9 @@ grouphelp {xq1 xq2 xq3} -helpfmt helpdoc -helptext {
|
|||
<br><li> <em>Description:</em>
|
||||
</li>
|
||||
<blockquote><pre>
|
||||
The phonon wavevector; must be equal to the one used
|
||||
in the non-selfconsistent calculation (not read if
|
||||
ldisp is true).
|
||||
The phonon wavevector, in units of 2pi/a0
|
||||
(a0 = lattice parameter).
|
||||
Not used if ldisp=.true.
|
||||
</pre></blockquote>
|
||||
</ul>
|
||||
|
||||
|
|
|
|||
|
|
@ -8,7 +8,7 @@ module PH\#auto -title "PWSCF GUI: module PH.x" -script {
|
|||
#writefilter ::pwscf::phWriteFilter
|
||||
|
||||
line job_title -name "Job Title" {
|
||||
var title_ph {
|
||||
var title_line {
|
||||
-label "Job title:"
|
||||
-fmt %S
|
||||
}
|
||||
|
|
@ -193,29 +193,52 @@ module PH\#auto -title "PWSCF GUI: module PH.x" -script {
|
|||
|
||||
auxilvar reps_type {
|
||||
-label "How to specify irreducible representations:"
|
||||
-textvalue {"with maxirr" "with nrapp" "with nat_todo"}
|
||||
-value { maxirr nrapp nat_todo }
|
||||
-textvalue {"with nrapp" "with start_irr/last_irr" "with nat_todo"}
|
||||
-value { nrapp start_last_irr nat_todo }
|
||||
-widget radiobox
|
||||
}
|
||||
|
||||
var maxirr {
|
||||
-label "Maximum number of irreducible representation (maxirr):"
|
||||
-widget spinint
|
||||
-fmt %d
|
||||
}
|
||||
|
||||
var nrapp {
|
||||
-label "Number of representations to do (nrapp):"
|
||||
-validate nonnegint
|
||||
-widget spinint
|
||||
group irrep_spec -name "Specification of irreducible representation(s)" -decor normal {
|
||||
var nrapp {
|
||||
-label "Number of representations to do (nrapp):"
|
||||
-validate nonnegint
|
||||
-widget spinint
|
||||
}
|
||||
|
||||
group start_last_irr -name "Range of irreducible representations" -decor normal {
|
||||
var start_irr {
|
||||
-validate posint
|
||||
-label "First irreducible representations in range (first_irr):"
|
||||
}
|
||||
var last_irr {
|
||||
-validate posint
|
||||
-label "Last irreducible representations in range (last_irr):"
|
||||
}
|
||||
}
|
||||
|
||||
var nat_todo {
|
||||
-label "Number of atom to be displaced (nat_todo):"
|
||||
-validate nonnegint
|
||||
-widget spinint
|
||||
}
|
||||
|
||||
var modenum {
|
||||
-validate nonnegint
|
||||
-label "Index of the irreducible representation for single-mode calculation (modenum):"
|
||||
}
|
||||
}
|
||||
|
||||
var nat_todo {
|
||||
-label "Number of atom to be displaced (nat_todo):"
|
||||
-validate nonnegint
|
||||
-widget spinint
|
||||
group q_spec -name "q-point specification" -decor normal {
|
||||
var start_q {
|
||||
-validate posint
|
||||
-label "First q-point in range (start_q):"
|
||||
}
|
||||
var last_q {
|
||||
-validate posint
|
||||
-label "Last q-point in range (last_q):"
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
separator -label "--- Atomic Masses ---"
|
||||
|
||||
auxilvar ntyp {
|
||||
|
|
|
|||
Loading…
Reference in New Issue