mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-07-22 10:47:38 +02:00
288 lines
10 KiB
HTML
288 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>four_idx_transform — 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="ks_scf" href="ks_scf.html" />
|
||
<link rel="prev" title="fcidump" href="fcidump.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="../users_guide/quickstart.html">Quick-start guide</a></li>
|
||
<li class="toctree-l1"><a class="reference internal" href="../users_guide/interfaces.html">Interfaces</a></li>
|
||
<li class="toctree-l1"><a class="reference internal" href="../users_guide/excited_states.html">Excited states</a></li>
|
||
<li class="toctree-l1"><a class="reference internal" href="../users_guide/natural_orbitals.html">Natural orbitals</a></li>
|
||
<li class="toctree-l1"><a class="reference internal" href="../users_guide/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="../users_guide/plugins.html">Working with external plugins</a></li>
|
||
<li class="toctree-l1"><a class="reference internal" href="../users_guide/qp_plugins.html">qp_plugins</a></li>
|
||
<li class="toctree-l1"><a class="reference internal" href="../users_guide/index.html">Index of commands</a></li>
|
||
<li class="toctree-l1 current"><a class="reference internal" href="../users_guide/index.html#index-of-programs">Index of programs</a><ul class="current">
|
||
<li class="toctree-l2"><a class="reference internal" href="cis.html">cis</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="cisd.html">cisd</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="diagonalize_h.html">diagonalize_h</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="fci.html">fci</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="fcidump.html">fcidump</a></li>
|
||
<li class="toctree-l2 current"><a class="current reference internal" href="#">four_idx_transform</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="ks_scf.html">ks_scf</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="molden.html">molden</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="print_e_conv.html">print_e_conv</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="print_wf.html">print_wf</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="pt2.html">pt2</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="rs_ks_scf.html">rs_ks_scf</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="save_natorb.html">save_natorb</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="save_one_e_dm.html">save_one_e_dm</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="save_ortho_mos.html">save_ortho_mos</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="scf.html">scf</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="write_integrals_erf.html">write_integrals_erf</a></li>
|
||
</ul>
|
||
</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="../users_guide/index.html">Index of commands</a> »</li>
|
||
|
||
<li>four_idx_transform</li>
|
||
|
||
|
||
<li class="wy-breadcrumbs-aside">
|
||
|
||
|
||
<a href="../_sources/programs/four_idx_transform.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="four-idx-transform">
|
||
<span id="id1"></span><h1>four_idx_transform<a class="headerlink" href="#four-idx-transform" title="Permalink to this headline">¶</a></h1>
|
||
<blockquote>
|
||
<div><p>4-index transformation of two-electron integrals from <abbr title="Atomic Orbital">AO</abbr> to <abbr title="Molecular Orbital">MO</abbr> integrals.</p>
|
||
<p>This program will compute the two-electron integrals on the <abbr title="Molecular Orbital">MO</abbr> basis and store it into the <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> folder.</p>
|
||
<p>This program can be useful if the AO –> MO transformation is an expensive step by itself.</p>
|
||
<p>Needs:</p>
|
||
<table class="hlist"><tr><td><ul class="simple">
|
||
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_mo_two_e_integrals</span></code></li>
|
||
</ul>
|
||
</td><td><ul class="simple">
|
||
<li><a class="reference internal" href="../modules/mo_two_e_ints.html#c.mo_two_e_integrals_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_in_map</span></code></a></li>
|
||
</ul>
|
||
</td><td><ul class="simple">
|
||
</ul>
|
||
</td></tr></table>
|
||
<p>Touches:</p>
|
||
<table class="hlist"><tr><td><ul class="simple">
|
||
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_mo_two_e_integrals</span></code></li>
|
||
</ul>
|
||
</td><td><ul class="simple">
|
||
</ul>
|
||
</td><td><ul class="simple">
|
||
</ul>
|
||
</td></tr></table>
|
||
</div></blockquote>
|
||
</div>
|
||
|
||
|
||
</div>
|
||
|
||
</div>
|
||
<footer>
|
||
|
||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||
|
||
<a href="ks_scf.html" class="btn btn-neutral float-right" title="ks_scf" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||
|
||
|
||
<a href="fcidump.html" class="btn btn-neutral" title="fcidump" 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> |