mirror of https://gitlab.com/QEF/q-e.git
316 lines
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316 lines
16 KiB
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<title>ppacf.x: input description</title>
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</head>
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<body>
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<a name="__top__"></a><table style="border-width: 0; table-layout: auto; width: 100%; text-align: left; vertical-align: top; background: #00395a;">
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<tr><th style="margin: 3 3 3 10; background: #005789; background: linear-gradient(rgba(0,87,137,1),rgba(0,119,189,1)); color: #ffffee; ">
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<h1 style="margin: 10 10 10 15; text-align: left;"> Input File Description </h1>
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<h2 style="margin: 10 10 10 15; text-align: left;"> Program:
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ppacf.x / PWscf / Quantum Espresso (version 6.3 with ppacf patch)</h2>
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</th></tr>
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<tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
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<blockquote style="margin-bottom: 2em;">
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<h3>TABLE OF CONTENTS</h3>
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<blockquote>
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<p><a href="#idp140399436887352">INTRODUCTION</a></p>
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<p><a href="#idp140399436895992">&PPACF</a></p>
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<blockquote>
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<a href="#idp140399436896488">prefix</a> | <a href="#idp140399436897928">outdir</a> | <a href="#idp140399436900184">n_lambda</a> | <a href="#idp140399436901976">lplot</a> | <a href="#idp140399436905464">ltks</a> | <a href="#idp140399436907688">lfock</a> | <a href="#idp140399436910648">use_ace</a> | <a href="#idp140399436913496">code_num</a> | <a href="#idp140399436916552">pseudo_dir</a> | <a href="#idp140399436918392">vdw_table_name</a>
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</blockquote>
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</blockquote>
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</blockquote>
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<blockquote>
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<a name="idp140399436887352"></a><h3>INTRODUCTION</h3>
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<blockquote><pre>
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<b>Purpose of ppacf.x:</b>
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ACF analysis and print files to track signatures of binding
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(<a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.97.085115">PRB 97, 085115 (2018)</a>).
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For an illustration of how to use this code to set hybrid mixing
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value, please refer to JCP 148, 194115 (2018) <a href="http://dx.doi.org/10.1063/1.5012870">doi: 10.1063/1.5012870</a>.
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The code reads the output produced by <b>pw.x,</b> extracts and calculates
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$E_{c}^{nl}$, $T_{c}^{nl}$, $E_{c,\lambda}^{LDA}$, $E_{c,\lambda}^{nl}$,
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$E_{xc,\lambda}$, $T_c^{LDA}$.
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If <a href="#lfock">lfock</a> is set to .True., the code also computes the total Fock
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exchange value.
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With flag <a href="#code_num">code_num</a> = 2, the codes can read output produced by <b>VASP.</b>
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With flag <a href="#lplot">lplot</a>, the codes also out puts files containing spatial
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variation in most of these quantities.
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The input data of this program is read from standard input or from file
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and has the following format:
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<b>Structure of the input data:</b>
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<b>============================</b>
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<b>&PPACF</b>
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<b>...</b>
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<b>/</b>
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Intermediate results can be saved to disk (see variable <a href="#lplot">lplot</a> in <b>&PPACF)</b>
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and later read by pp.x.
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Since the file with intermediate results is formatted, it can be safely
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transferred to a different machine. This also allows plotting of a
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linear combination (for instance, energy density differences) by saving
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two intermediate files and combining them (see variables in <b>&PLOT</b>
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from pp.x .)
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All output quantities are in ATOMIC (RYDBERG) UNITS unless otherwise
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explicitly specified.
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</pre></blockquote>
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</blockquote>
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<a name="idp140399436895992"></a><a name="PPACF"></a><table border="0" width="100%" style="margin-bottom: 20;">
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<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left;"> Namelist: <span class="namelist"><span style="font-weight:normal">&</span>PPACF</span>
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</h2></th></tr>
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<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 800;"><tbody><tr><td>
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<a name="idp140399436896488"></a><a name="prefix"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">prefix</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
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prefix of files saved by program pw.x
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prepended to input/output filenames:
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prefix.ecnl, prefix.tcnl, etc.
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idp140399436897928"></a><a name="outdir"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">outdir</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
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</tr>
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<tr>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
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value of the <tt>ESPRESSO_TMPDIR</tt> environment variable if set;
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current directory ('./') otherwise
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
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directory containing the output data from pw.x, i.e. the same as in pw.x
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idp140399436900184"></a><a name="n_lambda"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">n_lambda</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
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</tr>
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<tr>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
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1
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
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Number of fragments in coupling-constant scaling curve.
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In the default case, only $\lambda=0$ and $\lambda=1$ ends are calculated.
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idp140399436901976"></a><a name="lplot"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lplot</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
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</tr>
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<tr>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
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.False.
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
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If .True. print out the spatial distribution of energy density.
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prefix.tclda the LDA component of kinetic-correlation energy density.
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prefix.tcnl(prefix.tcgc) the non-local (gradient corrected) component of kinetic-correlation energy density.
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prefix.exlda the LDA component of exchange energy density.
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prefix.eclda the LDA component of correlation energy density.
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prefix.exgc the gradient-corrected component of exchange energy density.
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prefix.ecnl(prefix.ecgc) the non-local(gradient-corrected) component of correlation energy density.
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; width: 100%; padding: 5 5 0 5"><tr><td>
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<b>IF </b><tt><em>lplot=.True.</em> :</tt><blockquote><table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
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<p><b>
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Option for plot (lplot=.True.):
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</b></p>
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<a name="idp140399436905464"></a><a name="ltks"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ltks</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
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</tr>
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<tr>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
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.True.
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
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If .True. also print out
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prefix.tks the Kohn-Sham kinetic energy density.
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In case of spin-polarized calculations, prefix.tks1 and prefix.tks2
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save the spin-up and spin-down components.
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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</td></tr></table></blockquote>
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</td></tr></table>
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<a name="idp140399436907688"></a><a name="lfock"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lfock</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
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</tr>
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<tr>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
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.False.
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
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If .True. calculate the Fock exchange based on input Kohn-Sham orbitals.
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; width: 100%; padding: 5 5 0 5"><tr><td>
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<b>IF </b><tt><em>lfock=.True.</em> :</tt><blockquote><table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
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<p><b>
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Option for Fock exchange (lfock=.True.):
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</b></p>
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<a name="idp140399436910648"></a><a name="use_ace"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">use_ace</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
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</tr>
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<tr>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
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.True.
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
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If .True. use Lin Lin's ACE (J. Chem. Theory Comput. 12(5), 2242-2249 (2016),
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<a href="http://dx.doi.org/10.1021/acs.jctc.6b00092">doi: 10.1021/acs.jctc.6b00092</a>).
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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</td></tr></table></blockquote>
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</td></tr></table>
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<a name="idp140399436913496"></a><a name="code_num"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">code_num</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
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</tr>
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<tr>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
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1
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
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Select from which code to read output files.
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1 = Quantum ESPRESSO
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2 = VASP
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The codes will read vasprun.xml and CHGCAR from VASP
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calculations.
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Please note that in VASP-based analysis:
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- Core charge is ignored.
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- Wavefunction based analysis (Fock exchange energy and
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Kohn-Sham kinetic energy) are not available.
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- When <a href="#lplot">lplot</a> = .True., the code will also print out
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charge density in prefix.chg (prefix.chg1 and prefix.chg2
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save the spin-up and spin-down components in case of
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spin-polarized calculations), which can be processed by <b>pp.x.</b>
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idp140399436916552"></a><a name="pseudo_dir"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">pseudo_dir</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
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</tr>
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<tr>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
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value of the $ESPRESSO_PSEUDO environment variable if set;
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'$HOME/espresso/pseudo/' otherwise
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
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Directory containing pseudopotential files (and vdw kernel table).
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idp140399436918392"></a><a name="vdw_table_name"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">vdw_table_name</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
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</tr>
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<tr>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
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"vdW_kernel_table"
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
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The vdw kernel table (in Quantum ESPRESSO format).
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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</td></tr></tbody></table></td></tr>
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</table>
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</td></tr>
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</table>
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<small>
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This file has been created by helpdoc utility.
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</small>
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</html>
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