mirror of https://gitlab.com/QEF/q-e.git
223 lines
5.4 KiB
Tcl
223 lines
5.4 KiB
Tcl
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#
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# Help-file automatically created by helpdoc utility
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#
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# !!! DO NOT EDIT: CHANGES WILL BE LOST !!!
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#
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# ------------------------------------------------------------------------
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help prefix -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>prefix</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>Default: </em> 'pwscf'
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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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prefix of files saved by program pw.x
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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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help outdir -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>outdir</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>Default: </em>
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value of the ESPRESSO_TMPDIR environment variable if set;
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current directory ('./') otherwise
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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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directory containing the input data, i.e. the same as in pw.x
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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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help filband -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>filband</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>Default: </em> 'bands.out'
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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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file name for band output (to be read by "plotband.x")
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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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help spin_component -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>spin_component</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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In the lsda case select:
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1 = spin-up
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2 = spin-down
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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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help lsigma -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variables: </em><big><b>lsigma(i), i=1,3</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>Description:</em>
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</li>
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<blockquote><pre>
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If true computes expectation values of the spin operator
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on the spinor wave-functions (only in the noncollinear case),
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writes them to a file "filband".i, i=1,2,3
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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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help lp -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>lp</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. matrix elements of the momentum operator p between
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conduction and valence bands are computed and written to file
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specified in "filp"
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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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help filp -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>filp</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>Default: </em> 'p_avg.dat'
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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 "lp" is set to .true., file name for matrix elements of p
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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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help lsym -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>lsym</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> .true.
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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. the bands are classified according to the
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irreducible representations of the small group of k.
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A file "filband".rap with the same format of "filband"
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is written, for usage by "plotband.x"
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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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help no_overlap -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>no_overlap</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> .true.
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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 .false., and if "lsym" is .false., writes the eigenvalues
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in the order that maximises overlap with the neighbor k-points
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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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help plot_2d -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>plot_2d</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. writes the eigenvalues in the output file
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in a 2D format readable by gnuplot. Band ordering is not
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changed. Each band is written in a different file called
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filband.# with the format:
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<i>
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xk, yk, energy
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xk, yk, energy
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.. .. ..
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</i>
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energies are written in eV and xk in units 2\pi/a.
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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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grouphelp {firstk lastk} -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variables: </em><big><b>firstk, lastk</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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if "lsym"=.true. makes the symmetry analysis only for k
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points between firstk to lastk
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</pre></blockquote>
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</ul>
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}
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