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<div class="section" id="save-natorb">
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<span id="id1"></span><h1>save_natorb<a class="headerlink" href="#save-natorb" title="Permalink to this headline">¶</a></h1>
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<blockquote>
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<div><p>Save natural MOs into the EZFIO</p>
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<p>This program reads the wave function stored in the EZFIO folder,</p>
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<p>extracts the corresponding natural orbitals and set them as the new MOs</p>
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<p>If this is a multi-state calculation, the density matrix that produces the natural orbitals</p>
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<p>is obtained from a state-averaged of the density matrices of each state with the corresponding state_average_weight (see the doc of state_average_weight).</p>
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<p>Needs:</p>
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<table class="hlist"><tr><td><ul class="simple">
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">read_wf</span></code></li>
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</ul>
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</td><td><ul class="simple">
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</ul>
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</td><td><ul class="simple">
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</ul>
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</td></tr></table>
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<p>Calls:</p>
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<table class="hlist"><tr><td><ul class="simple">
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_mo_one_e_ints_io_mo_integrals_e_n()</span></code></li>
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_mo_one_e_ints_io_mo_integrals_kinetic()</span></code></li>
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_mo_one_e_ints_io_mo_integrals_pseudo()</span></code></li>
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</ul>
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</td><td><ul class="simple">
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_mo_one_e_ints_io_mo_one_e_integrals()</span></code></li>
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_mo_two_e_ints_io_mo_two_e_integrals()</span></code></li>
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</ul>
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</td><td><ul class="simple">
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">save_natural_mos()</span></code></li>
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">save_ref_determinant()</span></code></li>
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</ul>
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</td></tr></table>
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<p>Touches:</p>
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<table class="hlist"><tr><td><ul class="simple">
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<li><a class="reference internal" href="../modules/mo_basis.html#c.mo_occ" title="mo_occ"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_occ</span></code></a></li>
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</ul>
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</td><td><ul class="simple">
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">read_wf</span></code></li>
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</ul>
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</td><td><ul class="simple">
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</ul>
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</td></tr></table>
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</div></blockquote>
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