mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-29 06:35:38 +01:00
330 lines
15 KiB
HTML
330 lines
15 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>cis — 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="cisd" href="cisd.html" />
|
|
<link rel="prev" title="qp_update" href="../users_guide/qp_update.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 current"><a class="current reference internal" href="#">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"><a class="reference internal" href="four_idx_transform.html">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>cis</li>
|
|
|
|
|
|
<li class="wy-breadcrumbs-aside">
|
|
|
|
|
|
<a href="../_sources/programs/cis.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="cis">
|
|
<span id="id1"></span><h1>cis<a class="headerlink" href="#cis" title="Permalink to this headline">¶</a></h1>
|
|
<blockquote>
|
|
<div><p>Configuration Interaction with Single excitations.</p>
|
|
<p>This program takes a reference Slater determinant of ROHF-like
|
|
occupancy, and performs all single excitations on top of it.
|
|
Disregarding spatial symmetry, it computes the <cite>n_states</cite> lowest
|
|
eigenstates of that CI matrix. (see <a class="reference internal" href="../modules/determinants.html#cmdoption-determinants-arg-n-states"><code class="xref std std-option docutils literal notranslate"><span class="pre">determinants</span> <span class="pre">n_states</span></code></a>)</p>
|
|
<p>This program can be useful in many cases:</p>
|
|
<p>To be sure to have the lowest <abbr title="Self Consistent Field">SCF</abbr> solution, perform an <a class="reference internal" href="scf.html#scf"><span class="std std-ref">scf</span></a>
|
|
(see the <span class="xref std std-ref">hartree_fock</span> module), then a <a class="reference internal" href="#cis"><span class="std std-ref">cis</span></a>, save
|
|
the natural orbitals (see <a class="reference internal" href="save_natorb.html#save-natorb"><span class="std std-ref">save_natorb</span></a>) and re-run an
|
|
<a class="reference internal" href="scf.html#scf"><span class="std std-ref">scf</span></a> optimization from this <abbr title="Molecular Orbital">MO</abbr> guess.</p>
|
|
<p>The lowest excited states are much likely to be dominated by
|
|
single-excitations. Therefore, running a <a class="reference internal" href="#cis"><span class="std std-ref">cis</span></a> will save
|
|
the <cite>n_states</cite> lowest states within the <abbr title="Configuration Interaction with Single Excitations">CIS</abbr> space in the <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a>
|
|
directory, which can afterwards be used as guess wave functions for
|
|
a further multi-state <abbr title="Full Configuration Interaction">FCI</abbr> calculation if <a class="reference internal" href="../modules/determinants.html#cmdoption-determinants-arg-read-wf"><code class="xref std std-option docutils literal notranslate"><span class="pre">determinants</span> <span class="pre">read_wf</span></code></a>
|
|
is set to <code class="docutils literal notranslate"><span class="pre">true</span></code> before running the <a class="reference internal" href="fci.html#fci"><span class="std std-ref">fci</span></a>
|
|
executable.</p>
|
|
<p>If <a class="reference internal" href="../modules/determinants.html#cmdoption-determinants-arg-s2-eig"><code class="xref std std-option docutils literal notranslate"><span class="pre">determinants</span> <span class="pre">s2_eig</span></code></a> is set to <code class="docutils literal notranslate"><span class="pre">true</span></code>, the <abbr title="Configuration Interaction with Single Excitations">CIS</abbr>
|
|
will only retain states having the expected <span class="math notranslate nohighlight">\(\widehat{S^2}\)</span> value (see
|
|
<a class="reference internal" href="../modules/determinants.html#cmdoption-determinants-arg-expected-s2"><code class="xref std std-option docutils literal notranslate"><span class="pre">determinants</span> <span class="pre">expected_s2</span></code></a>). Otherwise, the <abbr title="Configuration Interaction with Single Excitations">CIS</abbr> will take
|
|
the lowest <a class="reference internal" href="../modules/determinants.html#cmdoption-determinants-arg-n-states"><code class="xref std std-option docutils literal notranslate"><span class="pre">determinants</span> <span class="pre">n_states</span></code></a>, whatever multiplicity
|
|
they are.</p>
|
|
<div class="admonition note">
|
|
<p class="first admonition-title">Note</p>
|
|
<p>To discard some orbitals, use the <a class="reference internal" href="../users_guide/qp_set_mo_class.html#qp-set-mo-class"><span class="std std-ref">qp_set_mo_class</span></a>
|
|
command to specify:</p>
|
|
<ul class="last simple">
|
|
<li><em>core</em> orbitals which will be always doubly occupied</li>
|
|
<li><em>act</em> orbitals where an electron can be either excited from or to</li>
|
|
<li><em>del</em> orbitals which will be never occupied</li>
|
|
</ul>
|
|
</div>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">read_wf</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Calls:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">run()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Touches:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="../modules/hartree_fock.html#c.fock_matrix_ao_alpha" title="fock_matrix_ao_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_ao_alpha</span></code></a></li>
|
|
<li><a class="reference internal" href="../modules/hartree_fock.html#c.fock_matrix_ao_alpha" title="fock_matrix_ao_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_ao_alpha</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="../modules/mo_basis.html#c.mo_coef" title="mo_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">level_shift</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="../modules/mo_basis.html#c.mo_coef" title="mo_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">read_wf</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</div></blockquote>
|
|
</div>
|
|
|
|
|
|
</div>
|
|
|
|
</div>
|
|
<footer>
|
|
|
|
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
|
|
|
<a href="cisd.html" class="btn btn-neutral float-right" title="cisd" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right"></span></a>
|
|
|
|
|
|
<a href="../users_guide/qp_update.html" class="btn btn-neutral" title="qp_update" 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> |