9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-07 22:13:38 +01:00
qp2/doc/programs/four_idx_transform.html
2019-01-25 14:17:34 +01:00

288 lines
10 KiB
HTML
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

<!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 &mdash; 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> &raquo;</li>
<li><a href="../users_guide/index.html">Index of commands</a> &raquo;</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 &gt; 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>
&copy; 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>