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<div class="section" id="qp-convert-output-to-ezfio">
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<span id="id1"></span><h1>qp_convert_output_to_ezfio<a class="headerlink" href="#qp-convert-output-to-ezfio" title="Permalink to this headline">¶</a></h1>
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<p>This Python script uses the <a class="reference external" href="http://gitlab.com/scemama/resultsFile">resultsFile</a> Python library to gather the
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geometry, <abbr title="Atomic Orbitals">AOs</abbr> and <abbr title="Molecular Orbitals">MOs</abbr> from output files of <a class="reference external" href="https://www.msg.chem.iastate.edu/gamess/">GAMESS</a> or Gaussian, and
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puts this data in an <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> database. Some constraints are necessary
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in the output file : the run needs to be a single point <abbr title="Hartree-Fock">HF</abbr>, <abbr title="Density Functional Theory">DFT</abbr> or
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<abbr title="Complete Active Space">CAS</abbr> <abbr title="Self Consistent Field">SCF</abbr>.</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_convert_output_to_ezfio</span> <span class="p">[</span><span class="o">-</span><span class="n">o</span> <span class="n">EZFIO_DIR</span><span class="p">]</span> <span class="n">FILE</span>
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</pre></div>
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<dl class="option">
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<dt id="cmdoption-qp-convert-output-to-ezfio-o">
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<code class="descname">-o</code><code class="descclassname"></code><code class="descclassname">, </code><code class="descname">--output</code><code class="descclassname">=EZFIO_DIR</code><a class="headerlink" href="#cmdoption-qp-convert-output-to-ezfio-o" title="Permalink to this definition">¶</a></dt>
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<dd><p>Renames the <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> directory. If this option is not present, the
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default name fill be <code class="file docutils literal notranslate"><span class="pre">FILE.ezfio</span></code></p>
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</dd></dl>
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<div class="admonition note">
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<p class="first admonition-title">Note</p>
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<p>All the parameters of the wave functgion need to be presente in the
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output file : complete description of the <abbr title="Atomic Orbital">AO</abbr> basis set, full set of
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molecular orbitals, etc.</p>
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<p>The following keywords are necessary for GAU$$IAN</p>
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<div class="last highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">GFPRINT</span> <span class="n">pop</span><span class="o">=</span><span class="n">Full</span>
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</pre></div>
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<div class="section" id="example">
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<h2>Example<a class="headerlink" href="#example" 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_convert_output_to_ezfio</span> <span class="n">h2o</span><span class="o">.</span><span class="n">out</span> <span class="o">-</span><span class="n">o</span> <span class="n">h2o</span>
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