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2.0
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<div class="section" id="ks-scf">
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<span id="id1"></span><h1>ks_scf<a class="headerlink" href="#ks-scf" title="Permalink to this headline">¶</a></h1>
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<blockquote>
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<div><p>Produce <cite>Kohn_Sham</cite> MO orbital
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output: mo_basis.mo_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
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output: kohn_sham.energy
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optional: mo_basis.mo_coef</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">io_mo_one_e_integrals</span></code></li>
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.mu_erf_dft" title="mu_erf_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">mu_erf_dft</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">density_for_dft</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-data docutils literal notranslate"><span class="pre">io_ao_one_e_integrals</span></code></li>
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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">check_coherence_functional()</span></code></li>
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">create_guess()</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">orthonormalize_mos()</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">run()</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/hartree_fock.html#c.fock_matrix_ao_alpha" title="fock_matrix_ao_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_ao_alpha</span></code></a></li>
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<li><a class="reference internal" href="../modules/hartree_fock.html#c.fock_matrix_ao_alpha" title="fock_matrix_ao_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_ao_alpha</span></code></a></li>
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<li><a class="reference internal" href="../modules/hartree_fock.html#c.fock_matrix_ao_alpha" title="fock_matrix_ao_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_ao_alpha</span></code></a></li>
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<li><a class="reference internal" href="../modules/hartree_fock.html#c.fock_matrix_ao_alpha" title="fock_matrix_ao_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_ao_alpha</span></code></a></li>
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</ul>
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</td><td><ul class="simple">
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<li><a class="reference internal" href="../modules/mo_basis.html#c.mo_coef" title="mo_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef</span></code></a></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">density_for_dft</span></code></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_ao_one_e_integrals</span></code></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_mo_one_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-data docutils literal notranslate"><span class="pre">level_shift</span></code></li>
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<li><a class="reference internal" href="../modules/mo_basis.html#c.mo_coef" title="mo_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef</span></code></a></li>
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<li><a class="reference internal" href="../modules/mo_basis.html#c.mo_label" title="mo_label"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_label</span></code></a></li>
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</ul>
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</td></tr></table>
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</div></blockquote>
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</div>
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</body>
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</html>
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