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<li>qp_set_mo_class</li>
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<div class="section" id="qp-set-mo-class">
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<span id="id1"></span><h1>qp_set_mo_class<a class="headerlink" href="#qp-set-mo-class" title="Permalink to this headline">¶</a></h1>
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<p>This command sets the orbital classes in an <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> directory.</p>
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<dl class="docutils">
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<dt>Core</dt>
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<dd>MOs which are always doubly occupied</dd>
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<dt>Deleted</dt>
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<dd>MOs which are never occupied</dd>
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<dt>Active</dt>
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<dd>MOs in which any number of holes/particles can be made</dd>
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<dt>Inactive</dt>
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<dd>MOs in which only holes can be made</dd>
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<dt>Virtual</dt>
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<dd>MOs in which only particles can be made</dd>
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</dl>
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<p>To avoid errors, all the MOs should be given a class.
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The range of MOs are given like the ranges in <a class="reference external" href="https://slurm.schedmd.com/">SLURM</a> commands. For example,
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<code class="docutils literal notranslate"><span class="pre">"[36-53,72-107,126-131]"</span></code>.</p>
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<div class="admonition tip">
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<p class="first admonition-title">Tip</p>
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<p class="last">To quickly setup a frozen core calculation, the script <a class="reference internal" href="qp_set_frozen_core.html#qp-set-frozen-core"><span class="std std-ref">qp_set_frozen_core</span></a>
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can be used.</p>
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<div class="section" id="usage">
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<h2>Usage<a class="headerlink" href="#usage" title="Permalink to this headline">¶</a></h2>
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<div class="code bash highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">qp_set_mo_class</span> <span class="p">[</span><span class="o">-</span><span class="n">a</span> <span class="o"><</span><span class="nb">range</span><span class="o">></span><span class="p">]</span> <span class="p">[</span><span class="o">-</span><span class="n">c</span> <span class="o"><</span><span class="nb">range</span><span class="o">></span><span class="p">]</span> <span class="p">[</span><span class="o">-</span><span class="n">d</span> <span class="o"><</span><span class="nb">range</span><span class="o">></span><span class="p">]</span> <span class="p">[</span><span class="o">-</span><span class="n">h</span><span class="p">]</span> <span class="p">[</span><span class="o">-</span><span class="n">i</span> <span class="o"><</span><span class="nb">range</span><span class="o">></span><span class="p">]</span>
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<span class="p">[</span><span class="o">-</span><span class="n">q</span><span class="p">]</span> <span class="p">[</span><span class="o">-</span><span class="n">v</span> <span class="o"><</span><span class="nb">range</span><span class="o">></span><span class="p">]</span> <span class="p">[</span><span class="o">--</span><span class="p">]</span> <span class="n">EZFIO_DIR</span>
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</pre></div>
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</div>
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<dl class="option">
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<dt id="cmdoption-qp-set-mo-class-a">
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<code class="descname">-a</code><code class="descclassname"></code><code class="descclassname">, </code><code class="descname">--act</code><code class="descclassname">=<range></code><a class="headerlink" href="#cmdoption-qp-set-mo-class-a" title="Permalink to this definition">¶</a></dt>
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<dd><p>Range of active orbitals</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-qp-set-mo-class-c">
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<code class="descname">-c</code><code class="descclassname"></code><code class="descclassname">, </code><code class="descname">--core</code><code class="descclassname">=<range></code><a class="headerlink" href="#cmdoption-qp-set-mo-class-c" title="Permalink to this definition">¶</a></dt>
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<dd><p>Range of core orbitals</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-qp-set-mo-class-d">
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<code class="descname">-d</code><code class="descclassname"></code><code class="descclassname">, </code><code class="descname">--del</code><code class="descclassname">=<range></code><a class="headerlink" href="#cmdoption-qp-set-mo-class-d" title="Permalink to this definition">¶</a></dt>
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<dd><p>Range of deleted orbitals</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-qp-set-mo-class-i">
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<code class="descname">-i</code><code class="descclassname"></code><code class="descclassname">, </code><code class="descname">--inact</code><code class="descclassname">=<range></code><a class="headerlink" href="#cmdoption-qp-set-mo-class-i" title="Permalink to this definition">¶</a></dt>
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<dd><p>Range of inactive orbitals</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-qp-set-mo-class-q">
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<code class="descname">-q</code><code class="descclassname"></code><code class="descclassname">, </code><code class="descname">--query</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-qp-set-mo-class-q" title="Permalink to this definition">¶</a></dt>
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<dd><p>Print the <abbr title="Molecular Orbital">MO</abbr> classes</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-qp-set-mo-class-v">
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<code class="descname">-v</code><code class="descclassname"></code><code class="descclassname">, </code><code class="descname">--virt</code><code class="descclassname">=<range></code><a class="headerlink" href="#cmdoption-qp-set-mo-class-v" title="Permalink to this definition">¶</a></dt>
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<dd><p>Range of virtual orbitals</p>
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</dd></dl>
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</div>
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© Copyright 2018, A. Scemama, E. Giner
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