mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-27 05:43:31 +01:00
308 lines
15 KiB
HTML
308 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>The Quantum Package — 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="Installation" href="intro/install.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="#" 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>
|
|
<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"><a class="reference internal" href="users_guide/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="#">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="#">Docs</a> »</li>
|
|
|
|
<li>The <em>Quantum Package</em></li>
|
|
|
|
|
|
<li class="wy-breadcrumbs-aside">
|
|
|
|
|
|
<a href="_sources/index.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="the-qp">
|
|
<h1>The <em>Quantum Package</em><a class="headerlink" href="#the-qp" title="Permalink to this headline">¶</a></h1>
|
|
<a class="reference internal image-reference" href="_images/qp2.png"><img alt="Quantum Package" class="align-center" src="_images/qp2.png" style="width: 200px;" /></a>
|
|
<div class="section" id="what-it-is">
|
|
<h2>What it is<a class="headerlink" href="#what-it-is" title="Permalink to this headline">¶</a></h2>
|
|
<p>The <em>Quantum Package</em> is an open-source <strong>programming environment</strong> for quantum chemistry.
|
|
It has been built from the <strong>developper</strong> point of view in order to help
|
|
the design of new quantum chemistry methods,
|
|
especially for <a class="reference external" href="https://en.wikipedia.org/wiki/Ab_initio_quantum_chemistry_methods">wave function theory</a> (<abbr title="Wave Function Theory">WFT</abbr>).</p>
|
|
<p>From the <strong>user</strong> point of view, the <em>Quantum Package</em> proposes a stand-alone path
|
|
to use optimized selected configuration interaction <abbr title="Selected-CI">sCI</abbr> based on the
|
|
<abbr title="Configuration Interaction using a Perturbative Selection">CIPSI</abbr> algorithm that can efficiently reach near-full configuration interaction
|
|
<abbr title="Full Configuration Interaction">FCI</abbr> quality for relatively large systems (see for instance <a class="reference internal" href="appendix/research.html#caffarel-2016" id="id1">[18]</a><a class="reference internal" href="appendix/research.html#caffarel-2016-2" id="id2">[19]</a><a class="reference internal" href="appendix/research.html#loos-2018" id="id3">[6]</a><a class="reference internal" href="appendix/research.html#scemama-2018" id="id4">[7]</a><a class="reference internal" href="appendix/research.html#dash-2018" id="id5">[9]</a><a class="reference internal" href="appendix/research.html#garniron-2017-2" id="id6">[13]</a><a class="reference internal" href="appendix/research.html#loos-2018" id="id7">[6]</a><a class="reference internal" href="appendix/research.html#garniron-2018" id="id8">[10]</a><a class="reference internal" href="appendix/research.html#giner2018oct" id="id9">[5]</a>).
|
|
To have a simple example of how to use the <abbr title="Configuration Interaction using a Perturbative Selection">CIPSI</abbr> program, go to the <cite>users_guide/quickstart</cite>.</p>
|
|
<p>The main goal is the development of selected configuration interaction <abbr title="Selected-CI">sCI</abbr>
|
|
methods and multi-reference perturbation theory <abbr title="Multi-Reference Perturbation Theory">MRPT</abbr> in the
|
|
determinant-driven paradigm. It also contains the very basics of Kohn-Sham <a class="reference external" href="https://en.wikipedia.org/wiki/Density_functional_theory">density functional theory</a> <abbr title="Kohn-Sham Density Functional Theory">KS-DFT</abbr> and <a class="reference external" href="https://aip.scitation.org/doi/10.1063/1.1383587">range-separated hybrids</a> <abbr title="Range Separated Hybrids">RSH</abbr>.</p>
|
|
<p>The determinant-driven framework allows the programmer to include any arbitrary set of
|
|
determinants in the variational space, and thus gives a complete freedom in the methodological
|
|
development. The basic ingredients of <abbr title="Range Separated Hybrids">RSH</abbr> together with those of the <abbr title="Wave Function Theory">WFT</abbr> framework available in the <em>Quantum Package</em> library allows one to easily develop range-separated DFT (<abbr title="Range Separated Density Functional Theory">RSDFT</abbr>) approaches (see for instance the plugins at <a class="reference external" href="https://gitlab.com/eginer/qp_plugins_eginer">https://gitlab.com/eginer/qp_plugins_eginer</a>).</p>
|
|
<p>All the programs are developed with the <a class="reference external" href="http://irpf90.ups-tlse.fr">IRPF90</a> code generator, which considerably simplifies
|
|
the collaborative development, and the development of new features.</p>
|
|
</div>
|
|
<div class="section" id="what-it-is-not">
|
|
<h2>What it is not<a class="headerlink" href="#what-it-is-not" title="Permalink to this headline">¶</a></h2>
|
|
<p>The <em>Quantum Package</em> is <em>not</em> a general purpose quantum chemistry program.
|
|
First of all, it is a <em>library</em> to develop new theories and algorithms in quantum chemistry.
|
|
Therefore, beside the use of the programs of the core modules, the users of the <em>Quantum Package</em> should develop their own programs.</p>
|
|
<p>The <em>Quantum Package</em> has been designed specifically for <abbr title="Selected-CI">sCI</abbr>, so all the
|
|
algorithms which are programmed are not adapted to run SCF or DFT calculations
|
|
on thousands of atoms. Currently, the systems targeted have less than 600
|
|
molecular orbitals. This limit is due to the memory bottleneck induced by the storring of the two-electron integrals (see <code class="docutils literal notranslate"><span class="pre">mo_two_e_integrals</span></code> and <code class="docutils literal notranslate"><span class="pre">ao_two_e_integrals</span></code>).</p>
|
|
<p>The <em>Quantum Package</em> is <em>not</em> a massive production code. For conventional
|
|
methods such as Hartree-Fock, CISD or MP2, the users are recommended to use the
|
|
existing standard production codes which are designed to make these methods run
|
|
fast. Again, the role of the <em>Quantum Package</em> is to make life simple for the
|
|
developer. Once a new method is developed and tested, the developer is encouraged
|
|
to consider re-expressing it with an integral-driven formulation, and to
|
|
implement the new method in open-source production codes, such as <a class="reference external" href="http://www.nwchem-sw.org/">NWChem</a>
|
|
or <a class="reference external" href="https://www.msg.chem.iastate.edu/gamess/">GAMESS</a>.</p>
|
|
</div>
|
|
<div class="section" id="a-few-examples-of-applications">
|
|
<h2>A few examples of applications<a class="headerlink" href="#a-few-examples-of-applications" title="Permalink to this headline">¶</a></h2>
|
|
<p>Multiple programs were developed with the <em>Quantum Package</em>, such as:</p>
|
|
<ul class="simple">
|
|
<li>Selected Full-CI + Epstein-Nesbet PT2 (CIPSI) <a class="reference internal" href="appendix/research.html#caffarel-2016" id="id10">[18]</a><a class="reference internal" href="appendix/research.html#caffarel-2016-2" id="id11">[19]</a><a class="reference internal" href="appendix/research.html#loos-2018" id="id12">[6]</a><a class="reference internal" href="appendix/research.html#scemama-2018" id="id13">[7]</a><a class="reference internal" href="appendix/research.html#dash-2018" id="id14">[9]</a></li>
|
|
<li>Hybrid stochastic/deterministic MR-PT2 <a class="reference internal" href="appendix/research.html#garniron-2017-2" id="id15">[13]</a><a class="reference internal" href="appendix/research.html#loos-2018" id="id16">[6]</a></li>
|
|
<li>Orbital optimization for open-shell systems <a class="reference internal" href="appendix/research.html#giner2016mar" id="id17">[16]</a><a class="reference internal" href="appendix/research.html#giner-2017-3" id="id18">[15]</a></li>
|
|
<li>CIS, CISD, MP2</li>
|
|
<li>Selected CISD</li>
|
|
<li>Jeziorsky-Monkhorst MR-PT2 <a class="reference internal" href="appendix/research.html#giner-2017" id="id19">[11]</a></li>
|
|
<li>Effective Hamiltonian for variational MR wave functions <a class="reference internal" href="appendix/research.html#giner-2017-2" id="id20">[14]</a></li>
|
|
<li>Selected CAS+SD</li>
|
|
<li>Selected difference-dedicated CI (DD-CI)</li>
|
|
<li>Multi-Reference Coupled Cluster (MR-CCSD) <a class="reference internal" href="appendix/research.html#giner-2016" id="id21">[17]</a><a class="reference internal" href="appendix/research.html#garniron-2017" id="id22">[12]</a></li>
|
|
<li>Shifted-Bk with CIPSI <a class="reference internal" href="appendix/research.html#garniron-2018" id="id23">[10]</a></li>
|
|
<li>CIPSI with range-separated DFT (plugins at <a class="reference external" href="https://gitlab.com/eginer/qp_plugins_eginer">https://gitlab.com/eginer/qp_plugins_eginer</a>)</li>
|
|
<li>DFT for basis set corrections <a class="reference internal" href="appendix/research.html#giner-2018" id="id25">[4]</a></li>
|
|
</ul>
|
|
<p>All these programs can generate ground and excited states, and spin pure wave
|
|
functions (eigenstates of <span class="math notranslate nohighlight">\(\widehat{S^2}\)</span>).</p>
|
|
<div class="toctree-wrapper compound">
|
|
</div>
|
|
<div class="toctree-wrapper compound">
|
|
</div>
|
|
<div class="toctree-wrapper compound">
|
|
</div>
|
|
<div class="toctree-wrapper compound">
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
|
|
</div>
|
|
|
|
</div>
|
|
<footer>
|
|
|
|
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
|
|
|
<a href="intro/install.html" class="btn btn-neutral float-right" title="Installation" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right"></span></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> |