mirror of https://gitlab.com/QEF/q-e.git
removing PP/Doc/INPUT_IMPORTEXPORT_BINARY.* files
This commit is contained in:
Tone Kokalj
parent
81872273b0
commit
46920df8e6
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@ -1,94 +0,0 @@
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input_description -distribution {Quantum ESPRESSO} -package PWscf -program importexport_binary.x {
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toc {}
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intro {
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@b {Purpose of importexport_binary.x:}
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convert the binary file for the charge density (and
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for the spin polarization) from the native binary
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format, that is not machine-independent, to a text-only
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XML format ("export" phase), and import it back to
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binary for restarting.
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@b {Structure of the input data:}
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============================
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@b &INPUTPP
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prefix = '...'
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...
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@b /
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}
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namelist INPUTPP {
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var prefix -type CHARACTER {
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default { 'pwscf' }
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info {
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prefix of input file produced by pw.x
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(wavefunctions are not needed)
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}
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}
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var outdir -type CHARACTER {
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info {
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directory containing the input data, i.e. the same as in pw.x }
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default {
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value of the @tt ESPRESSO_TMPDIR environment variable if set;
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current directory ('./') otherwise }
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}
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var direction -type CHARACTER {
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options {
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info {
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Selects the direction:
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}
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opt -val 'export' {
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for converting the charge density from the
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native binary format to text XML format
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}
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opt -val 'import' {
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for converting a previously exported folder
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from text XML format to binary format
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}
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}
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default { 'export' }
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}
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var newoutdir -type CHARACTER {
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info {
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directory into which the export data is going to be
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generated; after the 'import' phase, it can be then used as
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the outdir to restart for instance a pw.x NSCF calculation }
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default {
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@tt './import' if the direction is @tt 'import',
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@br @tt './export' if the direction is @tt 'export'
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}
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}
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}
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section -title Notes {
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subsection -title {Important !} {
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text {
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The utility will also expect to find, and copy, the
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outdir/data-file.xml and the *.UPF pseudopotential files in the
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@ref prefix.save subdirectory, and will copy them from the outdir
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to the newoutdir. It will then convert the charge density and
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spin polarization files in the correct format. Other files,
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in particular wavefunctions and the band structure (files
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eigenvals.xml in the K????? subfolder) are ignored and not
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copied.
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If you need also these files, please copy them by hand (they
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are anyway already in text XML format).
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Note that while a NSCF calculation does not need the
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band structure files, many other codes (in particular the
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post-processing ones) may need them.
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}
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}
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}
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}
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@ -1,205 +0,0 @@
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<html>
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<head>
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<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
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<!-- *** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST *** --><meta http-equiv="Content-Style-Type" CONTENT="text/css">
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<style>
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body {
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background-color:#ffffff;
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font:normal 14px/1.8em arial, helvetica, sans-serif;
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width:900px;
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text-align:justify;
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margin: 30 10 10 30;
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}
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h1 {
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font-size:24px;
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}
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h2 {
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font-size:18px;
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}
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h3 {
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font-size:16px;
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}
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pre, tt, code {
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font-size:14px;
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}
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.syntax, .syntax table {
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font-size:14px;
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}
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span.namelist {
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color: #214478;
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}
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span.card {
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color: #782167;
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}
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span.flag {
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color: #008000;
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font-weight: bold;
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}
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</style>
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<title>importexport_binary.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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importexport_binary.x / PWscf / Quantum ESPRESSO<span style="font-weight: normal;"> (version: 7.3.1)</span>
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</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="#idm3">INTRODUCTION</a></p>
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<p><a href="#idm8">&INPUTPP</a></p>
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<blockquote>
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<a href="#idm9">prefix</a> | <a href="#idm12">outdir</a> | <a href="#idm16">direction</a> | <a href="#idm22">newoutdir</a>
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</blockquote>
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<p><a href="#idm30">Notes</a></p>
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<blockquote><a href="#idm31">Important !</a></blockquote>
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</blockquote>
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</blockquote>
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<blockquote>
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<a name="idm3"></a><h3>INTRODUCTION</h3>
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<blockquote><pre>
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<b>Purpose of importexport_binary.x:</b>
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convert the binary file for the charge density (and
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for the spin polarization) from the native binary
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format, that is not machine-independent, to a text-only
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XML format ("export" phase), and import it back to
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binary for restarting.
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<b>Structure of the input data:</b>
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============================
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<b>&INPUTPP</b>
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prefix = '...'
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...
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<b>/</b>
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</pre></blockquote>
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</blockquote>
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<a name="idm8"></a><a name="INPUTPP"></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>INPUTPP</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="idm9"></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>
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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; "> 'pwscf'
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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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prefix of input file produced by pw.x
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(wavefunctions are not needed)
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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="idm12"></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 input data, 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="idm16"></a><a name="direction"></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; ">direction</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; "> 'export'
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote>
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<pre style="margin-bottom: -1em;">
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Selects the direction:
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</pre>
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<dl style="margin-left: 1.5em;">
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<dt><tt><span class="flag">'export'</span> :</tt></dt>
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
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for converting the charge density from the
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native binary format to text XML format
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</pre></dd>
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</dl>
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<dl style="margin-left: 1.5em;">
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<dt><tt><span class="flag">'import'</span> :</tt></dt>
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
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for converting a previously exported folder
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from text XML format to binary format
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</pre></dd>
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</dl>
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</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="idm22"></a><a name="newoutdir"></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; ">newoutdir</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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<tt>'./import'</tt> if the direction is <tt>'import',</tt>
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<br> <tt>'./export'</tt> if the direction is <tt>'export'</tt>
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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 into which the export data is going to be
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generated; after the 'import' phase, it can be then used as
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the outdir to restart for instance a pw.x NSCF calculation
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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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<blockquote>
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<a name="idm30"><h3>Notes</h3></a>
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<blockquote>
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<a name="idm31"><h4>Important !</h4></a>
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<blockquote><pre>
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The utility will also expect to find, and copy, the
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outdir/data-file.xml and the *.UPF pseudopotential files in the
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<a href="#prefix">prefix</a>.save subdirectory, and will copy them from the outdir
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to the newoutdir. It will then convert the charge density and
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spin polarization files in the correct format. Other files,
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||||
in particular wavefunctions and the band structure (files
|
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eigenvals.xml in the K????? subfolder) are ignored and not
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copied.
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If you need also these files, please copy them by hand (they
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are anyway already in text XML format).
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|
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Note that while a NSCF calculation does not need the
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band structure files, many other codes (in particular the
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post-processing ones) may need them.
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</pre></blockquote>
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</blockquote>
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</blockquote>
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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 on Fri Dec 15 09:55:20 CET 2023.
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</small>
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</body>
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</html>
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@ -1,104 +0,0 @@
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*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
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------------------------------------------------------------------------
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INPUT FILE DESCRIPTION
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Program: importexport_binary.x / PWscf / Quantum ESPRESSO (version: 7.3.1)
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------------------------------------------------------------------------
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Purpose of importexport_binary.x:
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convert the binary file for the charge density (and
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for the spin polarization) from the native binary
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format, that is not machine-independent, to a text-only
|
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XML format ("export" phase), and import it back to
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binary for restarting.
|
||||
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Structure of the input data:
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============================
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&INPUTPP
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prefix = '...'
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...
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/
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========================================================================
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NAMELIST: &INPUTPP
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+--------------------------------------------------------------------
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Variable: prefix
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Type: CHARACTER
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Default: 'pwscf'
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Description: prefix of input file produced by pw.x
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(wavefunctions are not needed)
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: outdir
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Type: CHARACTER
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Description: directory containing the input data, i.e. the same as in pw.x
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Default: value of the ESPRESSO_TMPDIR environment variable if set;
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current directory ('./') otherwise
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: direction
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Type: CHARACTER
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Description:
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Selects the direction:
|
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|
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'export' :
|
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for converting the charge density from the
|
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native binary format to text XML format
|
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|
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'import' :
|
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for converting a previously exported folder
|
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from text XML format to binary format
|
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Default: 'export'
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: newoutdir
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Type: CHARACTER
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Description: directory into which the export data is going to be
|
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generated; after the 'import' phase, it can be then used as
|
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the outdir to restart for instance a pw.x NSCF calculation
|
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Default: './import' if the direction is 'import',
|
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'./export' if the direction is 'export'
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+--------------------------------------------------------------------
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===END OF NAMELIST======================================================
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:::: Notes
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|
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::: Important !
|
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|
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The utility will also expect to find, and copy, the
|
||||
outdir/data-file.xml and the *.UPF pseudopotential files in the
|
||||
"prefix".save subdirectory, and will copy them from the outdir
|
||||
to the newoutdir. It will then convert the charge density and
|
||||
spin polarization files in the correct format. Other files,
|
||||
in particular wavefunctions and the band structure (files
|
||||
eigenvals.xml in the K????? subfolder) are ignored and not
|
||||
copied.
|
||||
|
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If you need also these files, please copy them by hand (they
|
||||
are anyway already in text XML format).
|
||||
|
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Note that while a NSCF calculation does not need the
|
||||
band structure files, many other codes (in particular the
|
||||
post-processing ones) may need them.
|
||||
|
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|
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This file has been created by helpdoc utility on Fri Dec 15 09:55:20 CET 2023
|
||||
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