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<a href="#" class="icon icon-home"> Quantum Package
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2.0
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<p class="caption"><span class="caption-text">Introduction</span></p>
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<li class="toctree-l1"><a class="reference internal" href="intro/install.html">Installation</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="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>The <em>Quantum Package</em></li>
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<div class="section" id="the-qp">
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<h1>The <em>Quantum Package</em><a class="headerlink" href="#the-qp" title="Permalink to this headline">¶</a></h1>
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<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>
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<div class="section" id="what-it-is">
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<h2>What it is<a class="headerlink" href="#what-it-is" title="Permalink to this headline">¶</a></h2>
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<p>The <em>Quantum Package</em> is an open-source <strong>programming environment</strong> for quantum chemistry.
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It has been built from the <strong>developper</strong> point of view in order to help
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the design of new quantum chemistry methods,
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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>
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<p>From the <strong>user</strong> point of view, the <em>Quantum Package</em> proposes a stand-alone path
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to use optimized selected configuration interaction <abbr title="Selected-CI">sCI</abbr> based on the
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<abbr title="Configuration Interaction using a Perturbative Selection">CIPSI</abbr> algorithm that can efficiently reach near-full configuration interaction
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<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>).
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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>
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<p>The main goal is the development of selected configuration interaction <abbr title="Selected-CI">sCI</abbr>
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methods and multi-reference perturbation theory <abbr title="Multi-Reference Perturbation Theory">MRPT</abbr> in the
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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>
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<p>The determinant-driven framework allows the programmer to include any arbitrary set of
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determinants in the variational space, and thus gives a complete freedom in the methodological
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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>
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<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
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the collaborative development, and the development of new features.</p>
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</div>
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<div class="section" id="what-it-is-not">
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<h2>What it is not<a class="headerlink" href="#what-it-is-not" title="Permalink to this headline">¶</a></h2>
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<p>The <em>Quantum Package</em> is <em>not</em> a general purpose quantum chemistry program.
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First of all, it is a <em>library</em> to develop new theories and algorithms in quantum chemistry.
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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>
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<p>The <em>Quantum Package</em> has been designed specifically for <abbr title="Selected-CI">sCI</abbr>, so all the
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algorithms which are programmed are not adapted to run SCF or DFT calculations
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on thousands of atoms. Currently, the systems targeted have less than 600
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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>
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<p>The <em>Quantum Package</em> is <em>not</em> a massive production code. For conventional
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methods such as Hartree-Fock, CISD or MP2, the users are recommended to use the
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existing standard production codes which are designed to make these methods run
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fast. Again, the role of the <em>Quantum Package</em> is to make life simple for the
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developer. Once a new method is developed and tested, the developer is encouraged
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to consider re-expressing it with an integral-driven formulation, and to
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implement the new method in open-source production codes, such as <a class="reference external" href="http://www.nwchem-sw.org/">NWChem</a>
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or <a class="reference external" href="https://www.msg.chem.iastate.edu/gamess/">GAMESS</a>.</p>
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</div>
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<div class="section" id="a-few-examples-of-applications">
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<h2>A few examples of applications<a class="headerlink" href="#a-few-examples-of-applications" title="Permalink to this headline">¶</a></h2>
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<p>Multiple programs were developed with the <em>Quantum Package</em>, such as:</p>
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<ul class="simple">
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<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>
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<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>
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<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>
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<li>CIS, CISD, MP2</li>
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<li>Selected CISD</li>
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<li>Jeziorsky-Monkhorst MR-PT2 <a class="reference internal" href="appendix/research.html#giner-2017" id="id19">[11]</a></li>
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<li>Effective Hamiltonian for variational MR wave functions <a class="reference internal" href="appendix/research.html#giner-2017-2" id="id20">[14]</a></li>
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<li>Selected CAS+SD</li>
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<li>Selected difference-dedicated CI (DD-CI)</li>
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<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>
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<li>Shifted-Bk with CIPSI <a class="reference internal" href="appendix/research.html#garniron-2018" id="id23">[10]</a></li>
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<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>
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<li>DFT for basis set corrections <a class="reference internal" href="appendix/research.html#giner-2018" id="id25">[4]</a></li>
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</ul>
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<p>All these programs can generate ground and excited states, and spin pure wave
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functions (eigenstates of <span class="math notranslate nohighlight">\(\widehat{S^2}\)</span>).</p>
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© Copyright 2018, A. Scemama, E. Giner
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