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<title>Installation — Quantum Package 2.0 documentation</title>
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<a href="../index.html" class="icon icon-home"> Quantum Package
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<div class="version">
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2.0
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<p class="caption"><span class="caption-text">Introduction</span></p>
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<ul class="current">
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<li class="toctree-l1 current"><a class="current reference internal" href="#">Installation</a><ul>
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<li class="toctree-l2"><a class="reference internal" href="#requirements">Requirements</a></li>
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<li class="toctree-l2"><a class="reference internal" href="#help-for-installing-external-dependencies">Help for installing external dependencies</a><ul>
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<li class="toctree-l3"><a class="reference internal" href="#using-the-configure-executable">Using the <strong class="command">configure</strong> executable</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#if-the-configure-executable-fails-to-install-a-specific-dependency">If the <strong class="command">configure</strong> executable fails to install a specific dependency</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#ninja">Ninja</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#irpf90">IRPF90</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#zeromq-and-its-fortran-binding">ZeroMQ and its Fortran binding</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#zlib">Zlib</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#ocaml">OCaml</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#ezfio">EZFIO</a></li>
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<li class="toctree-l1"><a class="reference internal" href="selected_ci.html">Selected Configuration Interaction</a></li>
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<p class="caption"><span class="caption-text">User's guide</span></p>
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<li class="toctree-l1"><a class="reference internal" href="../users_guide/quickstart.html">Quick-start guide</a></li>
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<li class="toctree-l1"><a class="reference internal" href="../users_guide/excited_states.html">Excited states</a></li>
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<li class="toctree-l1"><a class="reference internal" href="../users_guide/natural_orbitals.html">Natural orbitals</a></li>
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<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>
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<li class="toctree-l1"><a class="reference internal" href="../users_guide/plugins.html">Working with external plugins</a></li>
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<li class="toctree-l1"><a class="reference internal" href="../users_guide/qp_plugins.html">qp_plugins</a></li>
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<li class="toctree-l1"><a class="reference internal" href="../users_guide/index.html">Index of commands</a></li>
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<li class="toctree-l1"><a class="reference internal" href="../users_guide/index.html#index-of-programs">Index of programs</a></li>
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<p class="caption"><span class="caption-text">Programmer's guide</span></p>
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<ul>
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<li class="toctree-l1"><a class="reference internal" href="../programmers_guide/programming.html">Programming in the <em>Quantum Package</em></a></li>
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<li class="toctree-l1"><a class="reference internal" href="../programmers_guide/ezfio.html">EZFIO</a></li>
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<li class="toctree-l1"><a class="reference internal" href="../programmers_guide/plugins.html">Developing plugins</a></li>
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<li class="toctree-l1"><a class="reference internal" href="../programmers_guide/index.html">Index for programmers</a></li>
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<li class="toctree-l1"><a class="reference internal" href="../programmers_guide/plugins.html">Developing plugins</a></li>
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<p class="caption"><span class="caption-text">Appendix</span></p>
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<ul>
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<li class="toctree-l1"><a class="reference internal" href="../appendix/benchmarks.html">Benchmarks</a></li>
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<li class="toctree-l1"><a class="reference internal" href="../appendix/research.html">Some research made with the <em>Quantum Package</em></a></li>
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<li class="toctree-l1"><a class="reference internal" href="../appendix/license.html">License</a></li>
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<li class="toctree-l1"><a class="reference internal" href="../appendix/contributors.html">Contributors</a></li>
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<div class="section" id="installation">
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<h1>Installation<a class="headerlink" href="#installation" title="Permalink to this headline">¶</a></h1>
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<p>The <em>Quantum Package</em> can be downloaded on GitHub as an <a class="reference external" href="https://github.com/LCPQ/quantum_package/releases/latest">archive</a> or as a <a class="reference external" href="https://github.com/LCPQ/quantum_package">git
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repository</a>.</p>
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<div class="code bash highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">git</span> <span class="n">clone</span> <span class="n">https</span><span class="p">:</span><span class="o">//</span><span class="n">github</span><span class="o">.</span><span class="n">com</span><span class="o">/</span><span class="n">LCPQ</span><span class="o">/</span><span class="n">quantum_package</span>
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</pre></div>
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</div>
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<p>Before anything, go into your <code class="file docutils literal notranslate"><span class="pre">quantum_package</span></code> directory and run</p>
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<div class="code bash highlight-default notranslate"><div class="highlight"><pre><span></span><span class="o">./</span><span class="n">configure</span>
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</pre></div>
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</div>
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<p>This script will create the <code class="file docutils literal notranslate"><span class="pre">quantum_package.rc</span></code> bash script, which
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sets all the environment variables required for the normal operation of the
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<em>Quantum Package</em>.</p>
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<p>Running this script will also tell you which external dependencies are missing
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and need to be installed.</p>
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<p>When all dependencies have been installed, ( the <strong class="command">configure</strong> will tell you)
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source the <code class="file docutils literal notranslate"><span class="pre">quantum_package.rc</span></code> in order to load all environment variables and compile the <em>Quantum Package</em>.</p>
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<div class="section" id="requirements">
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<h2>Requirements<a class="headerlink" href="#requirements" title="Permalink to this headline">¶</a></h2>
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<ul class="simple">
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<li>Linux OS</li>
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<li>Fortran compiler : GNU Fortran, Intel Fortran or IBM XL Fortran</li>
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<li><a class="reference external" href="http://www.gnu.org/software/make">GNU make</a></li>
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<li><a class="reference external" href="http://www.gnu.org/software/autoconf">Autoconf</a></li>
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<li><a class="reference external" href="http://www.python.org">Python</a> > 2.6</li>
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<li><a class="reference external" href="http://irpf90.ups-tlse.fr">IRPF90</a> : Fortran code generator</li>
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<li><a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> : Easy Fortran Input/Output library generator</li>
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<li><a class="reference external" href="http://www.netlib.org/blas/">BLAS</a> and <a class="reference external" href="http://www.netlib.org/lapack/">LAPACK</a></li>
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<li><a class="reference external" href="http://zlib.net">Zlib</a></li>
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<li><a class="reference external" href="http://savannah.gnu.org/projects/patch">GNU Patch</a></li>
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<li><a class="reference external" href="http://zeromq.org/">ZeroMQ</a> : networking library</li>
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<li><a class="reference external" href="http://ocaml.org/">OCaml</a> compiler with <a class="reference external" href="http://opam.ocaml.org/">OPAM</a> package manager</li>
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<li><a class="reference external" href="https://ninja-build.org/">Ninja</a> : a parallel build system</li>
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</ul>
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<p>When all the dependencies have been installed, go into the <code class="file docutils literal notranslate"><span class="pre">config</span></code>
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directory, and copy the configuration file that corresponds to your
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architecture. Modify it if needed, and run <strong class="command">configure</strong> with
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<a class="reference internal" href="../users_guide/configure.html#cmdoption-configure-c"><code class="xref std std-option docutils literal notranslate"><span class="pre">configure</span> <span class="pre">-c</span></code></a>.</p>
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<div class="code bash highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">cp</span> <span class="o">./</span><span class="n">config</span><span class="o">/</span><span class="n">gfortran</span><span class="o">.</span><span class="n">example</span> <span class="n">config</span><span class="o">/</span><span class="n">gfortran</span><span class="o">.</span><span class="n">cfg</span>
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<span class="o">./</span><span class="n">configure</span> <span class="o">-</span><span class="n">c</span> <span class="n">config</span><span class="o">/</span><span class="n">gfortran</span><span class="o">.</span><span class="n">cfg</span>
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</pre></div>
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</div>
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<div class="admonition note">
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<p class="first admonition-title">Note</p>
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<p class="last">The <code class="docutils literal notranslate"><span class="pre">popcnt</span></code> instruction accelerates <em>a lot</em> the programs, so the
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SSE4.2, AVX or AVX2 instruction sets should be enabled in the
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configuration file if possible.</p>
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</div>
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</div>
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<div class="section" id="help-for-installing-external-dependencies">
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<h2>Help for installing external dependencies<a class="headerlink" href="#help-for-installing-external-dependencies" title="Permalink to this headline">¶</a></h2>
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<div class="section" id="using-the-configure-executable">
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<h3>Using the <strong class="command">configure</strong> executable<a class="headerlink" href="#using-the-configure-executable" title="Permalink to this headline">¶</a></h3>
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<p>The <strong class="command">configure</strong> executable can help you in installing the minimal dependencies you will need to compile the <em>Quantum Package</em>.
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The command is to be used as follows:</p>
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<div class="code bash highlight-default notranslate"><div class="highlight"><pre><span></span><span class="o">./</span><span class="n">configure</span> <span class="o">--</span><span class="n">install</span> <span class="o"><</span><span class="n">package</span><span class="o">></span>
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</pre></div>
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</div>
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<p>The following packages are supported by the <strong class="command">configure</strong> installer:</p>
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<ul class="simple">
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<li>ninja</li>
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<li>irpf90</li>
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<li>zeromq</li>
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<li>f77zmq</li>
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<li>ocaml ( <span class="math notranslate nohighlight">\(\approx\)</span> 10 minutes)</li>
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<li>ezfio</li>
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<li>docopt</li>
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<li>resultsFile</li>
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<li>bats</li>
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</ul>
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<p>Example:</p>
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<div class="code bash highlight-default notranslate"><div class="highlight"><pre><span></span><span class="o">./</span><span class="n">configure</span> <span class="o">-</span><span class="n">i</span> <span class="n">ezfio</span>
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</pre></div>
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</div>
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<div class="admonition note">
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<p class="first admonition-title">Note</p>
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<p>When installing the ocaml package, you will be asked the location of where it should be installed.
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A safe option is to enter the path proposed by the <em>Quantum Package</em>:</p>
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<p>QP>> Please install it here: /your_quantum_package_directory/bin</p>
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<p class="last">So just enter the proposition of the <em>Quantum Package</em> and press enter.</p>
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</div>
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</div>
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<div class="section" id="if-the-configure-executable-fails-to-install-a-specific-dependency">
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<h3>If the <strong class="command">configure</strong> executable fails to install a specific dependency<a class="headerlink" href="#if-the-configure-executable-fails-to-install-a-specific-dependency" title="Permalink to this headline">¶</a></h3>
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<p>If the <strong class="command">configure</strong> executable does not succeed to install a specific dependency,
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there are some proposition of how to download and install the minimal dependencies to compile and use the <em>Quantum Package</em></p>
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<p>Before doing anything below, try to install the packages with your package manager
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(<strong class="command">apt</strong>, <strong class="command">yum</strong>, etc)</p>
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</div>
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<div class="section" id="ninja">
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|
|
<h3>Ninja<a class="headerlink" href="#ninja" title="Permalink to this headline">¶</a></h3>
|
||
|
|
<p><em>Ninja</em> is a build system (like GNU make), with a focus on speed.</p>
|
||
|
|
<ul class="simple">
|
||
|
|
<li>Download the latest binary version of Ninja
|
||
|
|
here : <a class="reference external" href="https://github.com/ninja-build/ninja/releases/latest">https://github.com/ninja-build/ninja/releases/latest</a></li>
|
||
|
|
<li>Unzip the ninja-linux.zip file, and move the ninja binary into
|
||
|
|
the <code class="file docutils literal notranslate"><span class="pre">$</span><em><span class="pre">QP_ROOT</span></em><span class="pre">/bin</span></code> directory.</li>
|
||
|
|
</ul>
|
||
|
|
</div>
|
||
|
|
<div class="section" id="irpf90">
|
||
|
|
<h3>IRPF90<a class="headerlink" href="#irpf90" title="Permalink to this headline">¶</a></h3>
|
||
|
|
<p><em>IRPF90</em> is a Fortran code generator for programming using the Implicit Reference
|
||
|
|
to Parameters (IRP) method.</p>
|
||
|
|
<ul class="simple">
|
||
|
|
<li>Download the latest version of IRPF90
|
||
|
|
here : <a class="reference external" href="https://github.com/scemama/irpf90/releases/latest">https://github.com/scemama/irpf90/releases/latest</a> and move
|
||
|
|
the downloaded archive in the <code class="file docutils literal notranslate"><span class="pre">$</span><em><span class="pre">QP_ROOT</span></em><span class="pre">/external</span></code> directory</li>
|
||
|
|
<li>Extract the archive and go into the <code class="file docutils literal notranslate"><span class="pre">irpf90-*</span></code> directory to run
|
||
|
|
<strong class="command">make</strong></li>
|
||
|
|
</ul>
|
||
|
|
<div class="admonition note">
|
||
|
|
<p class="first admonition-title">Note</p>
|
||
|
|
<p class="last">The <span class="target" id="index-0"></span><code class="xref std std-envvar docutils literal notranslate"><span class="pre">IRPF90_PATH</span></code> variable may need to be updated in the configuration
|
||
|
|
file <code class="file docutils literal notranslate"><span class="pre">$</span><em><span class="pre">QP_ROOT</span></em><span class="pre">/etc/irpf90.rc</span></code>.</p>
|
||
|
|
</div>
|
||
|
|
</div>
|
||
|
|
<div class="section" id="zeromq-and-its-fortran-binding">
|
||
|
|
<h3>ZeroMQ and its Fortran binding<a class="headerlink" href="#zeromq-and-its-fortran-binding" title="Permalink to this headline">¶</a></h3>
|
||
|
|
<p><em>ZeroMQ</em> is a high-performance asynchronous messaging library.</p>
|
||
|
|
<ul class="simple">
|
||
|
|
<li>Download the latest stable version of ZeroMQ
|
||
|
|
here : <a class="reference external" href="https://github.com/zeromq/libzmq/releases/latest">https://github.com/zeromq/libzmq/releases/latest</a> and move the
|
||
|
|
downloaded archive in the <code class="file docutils literal notranslate"><span class="pre">$</span><em><span class="pre">QP_ROOT</span></em><span class="pre">/external</span></code> directory</li>
|
||
|
|
<li>Extract the archive, go into the <code class="file docutils literal notranslate"><span class="pre">zeromq-*</span></code> directory and run
|
||
|
|
the following commands</li>
|
||
|
|
</ul>
|
||
|
|
<div class="code bash highlight-default notranslate"><div class="highlight"><pre><span></span><span class="o">./</span><span class="n">configure</span> <span class="o">--</span><span class="n">prefix</span><span class="o">=</span><span class="s2">"$</span><span class="si">{QP_ROOT}</span><span class="s2">"</span> <span class="o">--</span><span class="n">without</span><span class="o">-</span><span class="n">libsodium</span>
|
||
|
|
<span class="n">make</span>
|
||
|
|
<span class="n">make</span> <span class="n">install</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<ul class="simple">
|
||
|
|
<li>Download the Fortran binding
|
||
|
|
here : <a class="reference external" href="https://github.com/zeromq/f77_zmq/releases/latest">https://github.com/zeromq/f77_zmq/releases/latest</a> and move
|
||
|
|
the downloaded archive in the <code class="file docutils literal notranslate"><span class="pre">$</span><em><span class="pre">QP_ROOT</span></em><span class="pre">/external</span></code> directory</li>
|
||
|
|
<li>Extract the archive, go into the <code class="file docutils literal notranslate"><span class="pre">f77_zmq-*</span></code> directory and run
|
||
|
|
the following commands</li>
|
||
|
|
</ul>
|
||
|
|
<div class="code bash highlight-default notranslate"><div class="highlight"><pre><span></span>export ZMQ_H=${QP_ROOT}/include/zmq.h
|
||
|
|
make
|
||
|
|
cp libf77zmq.a ${QP_ROOT}/lib
|
||
|
|
cp libf77zmq.so ${QP_ROOT}/lib
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<ul class="simple">
|
||
|
|
<li>Copy the <code class="file docutils literal notranslate"><span class="pre">f77_zmq_free.h</span></code> file in the <code class="docutils literal notranslate"><span class="pre">ZMQ</span></code> module as follows:</li>
|
||
|
|
</ul>
|
||
|
|
<div class="code bash highlight-default notranslate"><div class="highlight"><pre><span></span>cp f77_zmq_free.h ${QP_ROOT}/src/ZMQ/f77_zmq.h
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
</div>
|
||
|
|
<div class="section" id="zlib">
|
||
|
|
<h3>Zlib<a class="headerlink" href="#zlib" title="Permalink to this headline">¶</a></h3>
|
||
|
|
<p><em>Zlib</em> is the compression library used by <em>gzip</em>.</p>
|
||
|
|
<ul class="simple">
|
||
|
|
<li>Download the latest version of Zlib here:
|
||
|
|
<a class="reference external" href="https://www.zlib.net/zlib-1.2.11.tar.gz">https://www.zlib.net/zlib-1.2.11.tar.gz</a>
|
||
|
|
and move it in the <code class="file docutils literal notranslate"><span class="pre">$</span><em><span class="pre">QP_ROOT</span></em><span class="pre">/external</span></code> directory</li>
|
||
|
|
<li>Extract the archive, go into the <code class="file docutils literal notranslate"><span class="pre">zlib-*</span></code> directory and run
|
||
|
|
the following commands</li>
|
||
|
|
</ul>
|
||
|
|
<div class="code bash highlight-default notranslate"><div class="highlight"><pre><span></span>./configure --prefix=${QP_ROOT}
|
||
|
|
make
|
||
|
|
make install
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
</div>
|
||
|
|
<div class="section" id="ocaml">
|
||
|
|
<h3>OCaml<a class="headerlink" href="#ocaml" title="Permalink to this headline">¶</a></h3>
|
||
|
|
<p><em>OCaml</em> is a general purpose programming language with an emphasis on expressiveness and safety.</p>
|
||
|
|
<ul>
|
||
|
|
<li><p class="first">Download the installer of the OPAM package manager here :
|
||
|
|
<a class="reference external" href="https://raw.githubusercontent.com/ocaml/opam/master/shell/install.sh">https://raw.githubusercontent.com/ocaml/opam/master/shell/install.sh</a>
|
||
|
|
and move it in the <code class="file docutils literal notranslate"><span class="pre">$</span><em><span class="pre">QP_ROOT</span></em><span class="pre">/external</span></code> directory</p>
|
||
|
|
</li>
|
||
|
|
<li><p class="first">If you use OCaml only with the <em>Quantum Package</em>, you can install the OPAM directory
|
||
|
|
containing the compiler and all the installed libraries in the
|
||
|
|
<code class="file docutils literal notranslate"><span class="pre">$</span><em><span class="pre">QP_ROOT</span></em><span class="pre">/external</span></code> directory as</p>
|
||
|
|
<div class="code bash highlight-default notranslate"><div class="highlight"><pre><span></span>export OPAMROOT=${QP_ROOT}/external/opam
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
</li>
|
||
|
|
<li><p class="first">Run the installer</p>
|
||
|
|
<div class="code bash highlight-default notranslate"><div class="highlight"><pre><span></span>echo ${QP_ROOT}/bin
|
||
|
|
${QP_ROOT}/external/opam_installer.sh --no-backup --fresh
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>You the <strong class="command">opam</strong> command can be installed in the <code class="file docutils literal notranslate"><span class="pre">$</span><em><span class="pre">QP_ROOT</span></em><span class="pre">/bin</span></code>
|
||
|
|
directory. To do this, take the output of <code class="docutils literal notranslate"><span class="pre">echo</span> <span class="pre">${QP_ROOT}/bin</span></code> and
|
||
|
|
use it as an answer to where <strong class="command">opam</strong> should be installed.</p>
|
||
|
|
</li>
|
||
|
|
<li><p class="first">Install the OCaml compiler</p>
|
||
|
|
<div class="code bash highlight-default notranslate"><div class="highlight"><pre><span></span>opam init --disable-sandboxing --comp=4.07.0
|
||
|
|
eval `${QP_ROOT}/bin/opam env`
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
</li>
|
||
|
|
<li><p class="first">Install the required external OCaml libraries</p>
|
||
|
|
<div class="code bash highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">opam</span> <span class="n">install</span> <span class="n">ocamlbuild</span> <span class="n">cryptokit</span> <span class="n">zmq</span> <span class="n">core</span> <span class="n">sexplib</span> <span class="n">ppx_sexp_conv</span> <span class="n">ppx_deriving</span> <span class="n">getopt</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
</li>
|
||
|
|
</ul>
|
||
|
|
</div>
|
||
|
|
<div class="section" id="ezfio">
|
||
|
|
<h3>EZFIO<a class="headerlink" href="#ezfio" title="Permalink to this headline">¶</a></h3>
|
||
|
|
<p><em>EZFIO</em> is the Easy Fortran Input/Output library generator.</p>
|
||
|
|
<ul class="simple">
|
||
|
|
<li>Download EZFIO here : <a class="reference external" href="https://gitlab.com/scemama/EZFIO/-/archive/master/EZFIO-master.tar.gz">https://gitlab.com/scemama/EZFIO/-/archive/master/EZFIO-master.tar.gz</a> and move
|
||
|
|
the downloaded archive in the <code class="file docutils literal notranslate"><span class="pre">$</span><em><span class="pre">QP_ROOT</span></em><span class="pre">/external</span></code> directory</li>
|
||
|
|
<li>Extract the archive, and rename it as <code class="file docutils literal notranslate"><span class="pre">$</span><em><span class="pre">QP_ROOT</span></em><span class="pre">/external/ezfio</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</div>
|
||
|
|
<div class="section" id="docopt">
|
||
|
|
<h3>Docopt<a class="headerlink" href="#docopt" title="Permalink to this headline">¶</a></h3>
|
||
|
|
<p><em>Docopt</em> is a Python package defining a command-line interface description language.</p>
|
||
|
|
<p>If you have <em>pip</em> for Python2, you can do</p>
|
||
|
|
<div class="code bash highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">pip2</span> <span class="n">install</span> <span class="o">--</span><span class="n">user</span> <span class="n">docopt</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Otherwise,</p>
|
||
|
|
<ul class="simple">
|
||
|
|
<li>Download the archive here : <a class="reference external" href="https://github.com/docopt/docopt/releases/tag/0.6.2">https://github.com/docopt/docopt/releases/tag/0.6.2</a></li>
|
||
|
|
<li>Extract the archive</li>
|
||
|
|
<li>Copy <code class="file docutils literal notranslate"><span class="pre">docopt-0.6.2/docopt.py</span></code> in the <code class="file docutils literal notranslate"><span class="pre">$</span><em><span class="pre">QP_ROOT</span></em><span class="pre">/scripts</span></code> directory</li>
|
||
|
|
</ul>
|
||
|
|
</div>
|
||
|
|
</div>
|
||
|
|
</div>
|
||
|
|
|
||
|
|
|
||
|
|
</div>
|
||
|
|
|
||
|
|
</div>
|
||
|
|
<footer>
|
||
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|
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|
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|
||
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<a href="selected_ci.html" class="btn btn-neutral float-right" title="Selected Configuration Interaction" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right"></span></a>
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||
|
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<a href="../index.html" class="btn btn-neutral" title="The Quantum Package" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||
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|
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|
||
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|
||
|
|
<hr/>
|
||
|
|
|
||
|
|
<div role="contentinfo">
|
||
|
|
<p>
|
||
|
|
© Copyright 2018, A. Scemama, E. Giner
|
||
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|
||
|
|
</p>
|
||
|
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</div>
|
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