mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-28 22:25:39 +01:00
284 lines
10 KiB
HTML
284 lines
10 KiB
HTML
|
|
|
|
<!DOCTYPE html>
|
|
<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
|
|
<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
|
|
<head>
|
|
<meta charset="utf-8">
|
|
|
|
<meta name="viewport" content="width=device-width, initial-scale=1.0">
|
|
|
|
<title>qp_stop — Quantum Package 2.0 documentation</title>
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<link rel="stylesheet" href="../_static/css/theme.css" type="text/css" />
|
|
<link rel="stylesheet" href="../_static/pygments.css" type="text/css" />
|
|
<link rel="index" title="Index" href="../genindex.html" />
|
|
<link rel="search" title="Search" href="../search.html" />
|
|
<link rel="next" title="qp_update" href="qp_update.html" />
|
|
<link rel="prev" title="qp_set_mo_class" href="qp_set_mo_class.html" />
|
|
|
|
|
|
<script src="../_static/js/modernizr.min.js"></script>
|
|
|
|
</head>
|
|
|
|
<body class="wy-body-for-nav">
|
|
|
|
|
|
<div class="wy-grid-for-nav">
|
|
|
|
|
|
<nav data-toggle="wy-nav-shift" class="wy-nav-side">
|
|
<div class="wy-side-scroll">
|
|
<div class="wy-side-nav-search">
|
|
|
|
|
|
|
|
<a href="../index.html" class="icon icon-home"> Quantum Package
|
|
|
|
|
|
|
|
</a>
|
|
|
|
|
|
|
|
|
|
<div class="version">
|
|
2.0
|
|
</div>
|
|
|
|
|
|
|
|
|
|
<div role="search">
|
|
<form id="rtd-search-form" class="wy-form" action="../search.html" method="get">
|
|
<input type="text" name="q" placeholder="Search docs" />
|
|
<input type="hidden" name="check_keywords" value="yes" />
|
|
<input type="hidden" name="area" value="default" />
|
|
</form>
|
|
</div>
|
|
|
|
|
|
</div>
|
|
|
|
<div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<p class="caption"><span class="caption-text">Introduction</span></p>
|
|
<ul>
|
|
<li class="toctree-l1"><a class="reference internal" href="../intro/install.html">Installation</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="../intro/selected_ci.html">Selected Configuration Interaction</a></li>
|
|
</ul>
|
|
<p class="caption"><span class="caption-text">User's guide</span></p>
|
|
<ul class="current">
|
|
<li class="toctree-l1"><a class="reference internal" href="quickstart.html">Quick-start guide</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="interfaces.html">Interfaces</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="excited_states.html">Excited states</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="natural_orbitals.html">Natural orbitals</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="printing.html">Printing the near-<abbr title="Full Configuration Interaction">FCI</abbr> wave function</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="plugins.html">Working with external plugins</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="qp_plugins.html">qp_plugins</a></li>
|
|
<li class="toctree-l1 current"><a class="reference internal" href="index.html">Index of commands</a><ul class="current">
|
|
<li class="toctree-l2"><a class="reference internal" href="configure.html">configure</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="qpsh.html">qpsh</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="qp_convert_output_to_ezfio.html">qp_convert_output_to_ezfio</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="qp_create_ezfio_from_xyz.html">qp_create_ezfio</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="qp_edit.html">qp_edit</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="qp_export_as_tgz.html">qp_export_as_tgz</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="qp_plugins.html">qp_plugins</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="qp_run.html">qp_run</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="qp_set_frozen_core.html">qp_set_frozen_core</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="qp_set_mo_class.html">qp_set_mo_class</a></li>
|
|
<li class="toctree-l2 current"><a class="current reference internal" href="#">qp_stop</a><ul>
|
|
<li class="toctree-l3"><a class="reference internal" href="#usage">Usage</a></li>
|
|
</ul>
|
|
</li>
|
|
<li class="toctree-l2"><a class="reference internal" href="qp_update.html">qp_update</a></li>
|
|
</ul>
|
|
</li>
|
|
<li class="toctree-l1"><a class="reference internal" href="index.html#index-of-programs">Index of programs</a></li>
|
|
</ul>
|
|
<p class="caption"><span class="caption-text">Programmer's guide</span></p>
|
|
<ul>
|
|
<li class="toctree-l1"><a class="reference internal" href="../programmers_guide/programming.html">Programming in the <em>Quantum Package</em></a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="../programmers_guide/ezfio.html">EZFIO</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="../programmers_guide/plugins.html">Developing plugins</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="../programmers_guide/index.html">Index for programmers</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="../programmers_guide/plugins.html">Developing plugins</a></li>
|
|
</ul>
|
|
<p class="caption"><span class="caption-text">Appendix</span></p>
|
|
<ul>
|
|
<li class="toctree-l1"><a class="reference internal" href="../appendix/benchmarks.html">Benchmarks</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="../appendix/research.html">Some research made with the <em>Quantum Package</em></a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="../appendix/license.html">License</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="../appendix/contributors.html">Contributors</a></li>
|
|
</ul>
|
|
|
|
|
|
|
|
</div>
|
|
</div>
|
|
</nav>
|
|
|
|
<section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
|
|
|
|
|
|
<nav class="wy-nav-top" aria-label="top navigation">
|
|
|
|
<i data-toggle="wy-nav-top" class="fa fa-bars"></i>
|
|
<a href="../index.html">Quantum Package</a>
|
|
|
|
</nav>
|
|
|
|
|
|
<div class="wy-nav-content">
|
|
|
|
<div class="rst-content">
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<div role="navigation" aria-label="breadcrumbs navigation">
|
|
|
|
<ul class="wy-breadcrumbs">
|
|
|
|
<li><a href="../index.html">Docs</a> »</li>
|
|
|
|
<li><a href="index.html">Index of commands</a> »</li>
|
|
|
|
<li>qp_stop</li>
|
|
|
|
|
|
<li class="wy-breadcrumbs-aside">
|
|
|
|
|
|
<a href="../_sources/users_guide/qp_stop.rst.txt" rel="nofollow"> View page source</a>
|
|
|
|
|
|
</li>
|
|
|
|
</ul>
|
|
|
|
|
|
<hr/>
|
|
</div>
|
|
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
|
<div itemprop="articleBody">
|
|
|
|
<div class="section" id="qp-stop">
|
|
<span id="id1"></span><h1>qp_stop<a class="headerlink" href="#qp-stop" title="Permalink to this headline">¶</a></h1>
|
|
<p>Requests for a clean termination of the program.</p>
|
|
<p>This will have the effect to exit the Davidson diagonalization, the
|
|
<abbr title="Self Consistent Field">SCF</abbr> procedure or the determinant selection to save the current wave
|
|
function and exit the program.</p>
|
|
<div class="section" id="usage">
|
|
<h2>Usage<a class="headerlink" href="#usage" title="Permalink to this headline">¶</a></h2>
|
|
<div class="code bash highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">qp_stop</span> <span class="p">[</span><span class="o">-</span><span class="n">chq</span><span class="p">]</span> <span class="n">EZFIO_DIR</span>
|
|
</pre></div>
|
|
</div>
|
|
<dl class="option">
|
|
<dt id="cmdoption-qp-stop-c">
|
|
<code class="descname">-c</code><code class="descclassname"></code><code class="descclassname">, </code><code class="descname">--cancel</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-qp-stop-c" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>Cancel the qp_stop order.</p>
|
|
</dd></dl>
|
|
|
|
<dl class="option">
|
|
<dt id="cmdoption-qp-stop-q">
|
|
<code class="descname">-q</code><code class="descclassname"></code><code class="descclassname">, </code><code class="descname">--query</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-qp-stop-q" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>Ask if <code class="file docutils literal notranslate"><span class="pre">EZFIO_DIR</span></code> was requested to stop.</p>
|
|
</dd></dl>
|
|
|
|
</div>
|
|
</div>
|
|
|
|
|
|
</div>
|
|
|
|
</div>
|
|
<footer>
|
|
|
|
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
|
|
|
<a href="qp_update.html" class="btn btn-neutral float-right" title="qp_update" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right"></span></a>
|
|
|
|
|
|
<a href="qp_set_mo_class.html" class="btn btn-neutral" title="qp_set_mo_class" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
|
|
|
</div>
|
|
|
|
|
|
<hr/>
|
|
|
|
<div role="contentinfo">
|
|
<p>
|
|
© Copyright 2018, A. Scemama, E. Giner
|
|
|
|
</p>
|
|
</div>
|
|
Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/rtfd/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
|
|
|
|
</footer>
|
|
|
|
</div>
|
|
</div>
|
|
|
|
</section>
|
|
|
|
</div>
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<script type="text/javascript" id="documentation_options" data-url_root="../" src="../_static/documentation_options.js"></script>
|
|
<script type="text/javascript" src="../_static/jquery.js"></script>
|
|
<script type="text/javascript" src="../_static/underscore.js"></script>
|
|
<script type="text/javascript" src="../_static/doctools.js"></script>
|
|
<script async="async" type="text/javascript" src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.1/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script>
|
|
|
|
|
|
|
|
|
|
<script type="text/javascript" src="../_static/js/theme.js"></script>
|
|
|
|
<script type="text/javascript">
|
|
jQuery(function () {
|
|
SphinxRtdTheme.Navigation.enable(true);
|
|
});
|
|
</script>
|
|
|
|
</body>
|
|
</html> |