mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-07-22 10:47:38 +02:00
303 lines
12 KiB
HTML
303 lines
12 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>Programming in 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="EZFIO" href="ezfio.html" />
|
||
<link rel="prev" title="write_integrals_erf" href="../programs/write_integrals_erf.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>
|
||
<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 class="current">
|
||
<li class="toctree-l1 current"><a class="current reference internal" href="#">Programming in the <em>Quantum Package</em></a><ul>
|
||
<li class="toctree-l2"><a class="reference internal" href="#architecture">Architecture</a></li>
|
||
</ul>
|
||
</li>
|
||
<li class="toctree-l1"><a class="reference internal" href="ezfio.html">EZFIO</a></li>
|
||
<li class="toctree-l1"><a class="reference internal" href="plugins.html">Developing plugins</a></li>
|
||
<li class="toctree-l1"><a class="reference internal" href="index.html">Index for programmers</a></li>
|
||
<li class="toctree-l1"><a class="reference internal" href="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>Programming in the <em>Quantum Package</em></li>
|
||
|
||
|
||
<li class="wy-breadcrumbs-aside">
|
||
|
||
|
||
<a href="../_sources/programmers_guide/programming.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="programming-in-the-qp">
|
||
<h1>Programming in the <em>Quantum Package</em><a class="headerlink" href="#programming-in-the-qp" title="Permalink to this headline">¶</a></h1>
|
||
<p>To program in the <em>Quantum Package</em>, it is required that you are familiar with the <a class="reference external" href="http://irpf90.ups-tlse.fr">IRPF90</a>
|
||
code generator. A GitBook can be found <a class="reference external" href="http://scemama.gitbooks.io/irpf90">here</a>,
|
||
and programmers are encouraged to visit this manual.</p>
|
||
<p><a class="reference external" href="http://irpf90.ups-tlse.fr">IRPF90</a> make programming very simple. The only information a programmer needs
|
||
in order to write a new program is the name of the required <a class="reference external" href="http://irpf90.ups-tlse.fr">IRPF90</a> entities
|
||
which may already exist in other modules. For example, writing a program which
|
||
prints the Hartree-Fock energy is as simple as:</p>
|
||
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span>program print_hf_energy
|
||
implicit none
|
||
BEGIN_DOC
|
||
! Program which prints the Hartree-Fock energy
|
||
! to the standard output
|
||
END_DOC
|
||
print *, 'HF energy = ', HF_energy
|
||
end
|
||
</pre></div>
|
||
</div>
|
||
<p>The only required information was the existence of a provider for
|
||
<strong class="command">hf_energy</strong>. A detailed list of all the providers, subroutines
|
||
and functions of the <em>Quantum Package</em> can be found in the appendix of this manual.</p>
|
||
<div class="section" id="architecture">
|
||
<h2>Architecture<a class="headerlink" href="#architecture" title="Permalink to this headline">¶</a></h2>
|
||
<p>As <a class="reference external" href="http://irpf90.ups-tlse.fr">IRPF90</a> is used, the programmer doesn’t have a full control of the sequence
|
||
of instructions in the produced Fortran code. This explains why the input data
|
||
is stored in a database rather than in sequential text files. Indeed, the
|
||
programmer can’t know by advance in which order the files will be read, so a
|
||
simple random access to persistent data is needed. The <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> library generator
|
||
is a practical answer to this problem.</p>
|
||
<p>The <em>Quantum Package</em> uses a collection of programs inter-operating together. Each of these
|
||
programs is reading and/or modifying information in the <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> database.
|
||
This is done mostly using the command line or scripting.</p>
|
||
<div class="admonition important">
|
||
<p class="first admonition-title">Important</p>
|
||
<p class="last">Each command modifies the state of the <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> database, so running twice the
|
||
same program on the same database may have different behaviors because of the
|
||
state of the database. For reproducibility, users are encouraged to run scripts
|
||
where a fresg new <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> database is created at the beginning of the
|
||
script. This way of running the <em>Quantum Package</em> makes calculations reproducible.</p>
|
||
</div>
|
||
<p>The computational part <em>Quantum Package</em> is organized in <strong>modules</strong>. A module is a
|
||
directory which contains multiple <a class="reference external" href="http://irpf90.ups-tlse.fr">IRPF90</a> files, a <code class="file docutils literal notranslate"><span class="pre">README.rst</span></code> and a <code class="file docutils literal notranslate"><span class="pre">NEED</span></code> file.</p>
|
||
<p>The <code class="file docutils literal notranslate"><span class="pre">README.rst</span></code> file contains documentation about the module, that is
|
||
automatically included in the documentation of the <em>Quantum Package</em>. The documentation is
|
||
generated by the <a class="reference external" href="http://www.sphinx-doc.org">Sphinx documentation builder</a>,
|
||
and it should be written using the <abbr title="ReStructured Text">RST</abbr> format.</p>
|
||
<p>The <code class="file docutils literal notranslate"><span class="pre">NEED</span></code> file contains the list of the modules which are needed for the
|
||
current module. When a module is needed, it means that all the <a class="reference external" href="http://irpf90.ups-tlse.fr">IRPF90</a> files
|
||
it contains should be included in the current module. This is done
|
||
automatically during the building process, by creating symbolic links in the
|
||
current directory.</p>
|
||
<p>To compile the program, the <a class="reference external" href="https://ninja-build.org/">Ninja</a> build system is used, and all the building
|
||
process is fully automated such that the programmer will never have to modify a
|
||
file by hand. Running <strong class="command">ninja</strong> inside a module will compile only the
|
||
module, and running <strong class="command">ninja</strong> at the root of the <em>Quantum Package</em> will build all the
|
||
modules, as well as the tools.</p>
|
||
<img alt="http://craniointernational.com/wp-content/uploads/2018/01/work-in-progress.jpg" src="http://craniointernational.com/wp-content/uploads/2018/01/work-in-progress.jpg" />
|
||
</div>
|
||
</div>
|
||
|
||
|
||
</div>
|
||
|
||
</div>
|
||
<footer>
|
||
|
||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||
|
||
<a href="ezfio.html" class="btn btn-neutral float-right" title="EZFIO" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||
|
||
|
||
<a href="../programs/write_integrals_erf.html" class="btn btn-neutral" title="write_integrals_erf" 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> |