mirror of https://gitlab.com/QEF/q-e.git
356 lines
9.2 KiB
Tcl
356 lines
9.2 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 input file produced by <b>pw.x</b> (wavefunctions are needed)
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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 <b>pw.x</b>
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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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help ngauss -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>ngauss</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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</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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Type of gaussian broadening:
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0 ... Simple Gaussian (default)
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1 ... Methfessel-Paxton of order 1
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-1 ... Marzari-Vanderbilt "cold smearing"
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-99 ... Fermi-Dirac function
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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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help degauss -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>degauss</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> 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> gaussian broadening, Ry (not eV!)
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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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grouphelp {Emin Emax} -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variables: </em><big><b>Emin, Emax</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> (band extrema)
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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> min & max energy (eV) for DOS plot
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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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help DeltaE -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>DeltaE</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> energy grid step (eV)
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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 <b>.true.</b> the projections are symmetrized,
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the partial density of states are computed
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if <b>.false.</b> the projections are not symmetrized, the partial
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DOS can be computed only in the k-resolved case
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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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help pawproj -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>pawproj</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 <b>.true.</b> use PAW projectors and all-electron PAW basis
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functions to calculate weight factors for the partial
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densities of states. Following Bloechl, "PRB 50, 17953 (1994)",
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Eq. (4 & 6), the weight factors thus approximate the real
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charge within the augmentation sphere of each atom.
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Only for PAW, not implemented in the noncolinear case.
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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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help filpdos -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>filpdos</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> (value of "prefix" variable)
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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> prefix for output files containing PDOS(E)
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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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help filproj -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>filproj</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> (standard output)
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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 containing the projections
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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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help lwrite_overlaps -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>lwrite_overlaps</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 <b>.true.,</b> the overlap matrix of the atomic orbitals
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prior to orthogonalization is written to the atomic_proj datafile.
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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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help lbinary_data -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>lbinary_data</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 <b>.true.,</b> the atomic_proj datafile is written in binary fmt.
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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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help kresolveddos -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>kresolveddos</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 <b>.true.</b> the k-resolved DOS is computed: not summed over
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all k-points but written as a function of the k-point index.
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In this case all k-point weights are set to unity
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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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help tdosinboxes -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>tdosinboxes</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 <b>.true.</b> compute the local DOS integrated in volumes
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Volumes are defined as boxes with edges parallel to the unit cell,
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containing the points of the (charge density) FFT grid included within
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"irmin" and "irmax", in the three dimensions:
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from "irmin"(j,n) to "irmax"(j,n) for j=1,2,3 (n=1,"n_proj_boxes").
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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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help n_proj_boxes -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>n_proj_boxes</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> 1
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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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number of boxes where the local DOS is computed
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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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help irmin -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>irmin(3,n_proj_boxes)</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> 1 for each box
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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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first point of the given box
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BEWARE: "irmin" is a 2D array of the form: "irmin"(3,"n_proj_boxes")
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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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help irmax -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>irmax(3,n_proj_boxes)</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 for each box
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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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last point of the given box;
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( 0 stands for the last point in the FFT grid )
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BEWARE: "irmax" is a 2D array of the form: "irmax"(3,"n_proj_boxes")
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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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help plotboxes -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>plotboxes</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 <b>.true.,</b> the boxes are written in output as <b>xsf</b> files with
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3D datagrids, valued 1.0 inside the box volume and 0 outside
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(visualize them as isosurfaces with isovalue 0.5)
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</pre></blockquote>
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</ul>
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}
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