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<div class="section" id="scf-utils">
<span id="module-scf-utils"></span><h1>scf_utils<a class="headerlink" href="#scf-utils" title="Permalink to this headline"></a></h1>
<p>The scf_utils module is an abstract module which contains the basics to perform <em>Restricted</em> SCF calculations (the
spatial part of the <abbr title="Molecular Orbitals">MOs</abbr> is common for alpha and beta spinorbitals) based on a single-determinant wave function.</p>
<p>This module does not produce any executable <em>and must not do</em>, but instead it contains everything one needs to perform an orbital optimization based on an Fock matrix.
The <code class="docutils literal notranslate"><span class="pre">scf_utils</span></code> module is meant to be included in the <code class="file docutils literal notranslate"><span class="pre">NEED</span></code> of the various single determinant SCF procedures, such as <code class="docutils literal notranslate"><span class="pre">hartree_fock</span></code> or <code class="docutils literal notranslate"><span class="pre">kohn_sham</span></code>, where a specific definition of the Fock matrix is given (see <code class="file docutils literal notranslate"><span class="pre">hartree_fock</span> <span class="pre">fock_matrix_hf.irp.f</span></code> for an example).</p>
<p>All SCF programs perform the following actions:</p>
<ol class="arabic simple">
<li>Compute/Read all the one- and two-electron integrals, and store them in memory</li>
<li>Check in the <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> database if there is a set of <abbr title="Molecular Orbitals">MOs</abbr>. If there is, it
will read them as initial guess. Otherwise, it will create a guess.</li>
<li>Perform the <abbr title="Self Consistent Field">SCF</abbr> iterations based on the definition of the Fock matrix</li>
</ol>
<p>The main keywords/options are:</p>
<ul class="simple">
<li><a class="reference internal" href="#cmdoption-scf-utils-arg-thresh-scf"><code class="xref std std-option docutils literal notranslate"><span class="pre">scf_utils</span> <span class="pre">thresh_scf</span></code></a></li>
<li><a class="reference internal" href="#cmdoption-scf-utils-arg-level-shift"><code class="xref std std-option docutils literal notranslate"><span class="pre">scf_utils</span> <span class="pre">level_shift</span></code></a></li>
</ul>
<p>At each iteration, the <abbr title="Molecular Orbitals">MOs</abbr> are saved in the <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> database. Hence, if the calculation
crashes for any unexpected reason, the calculation can be restarted by running again
the <abbr title="Self Consistent Field">SCF</abbr> with the same <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> database.</p>
<p>The <a class="reference external" href="https://en.wikipedia.org/w/index.php?title=DIIS">DIIS</a> algorithm is implemented, as well as the <a class="reference external" href="https://doi.org/10.1002/qua.560070407">level-shifting</a> method.
If the <abbr title="Self Consistent Field">SCF</abbr> does not converge, try again with a higher value of <a class="reference internal" href="#cmdoption-scf-utils-arg-level-shift"><code class="xref std std-option docutils literal notranslate"><span class="pre">level_shift</span></code></a>.</p>
<p>To start a calculation from scratch, the simplest way is to remove the
<code class="docutils literal notranslate"><span class="pre">mo_basis</span></code> directory from the <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> database, and run the <abbr title="Self Consistent Field">SCF</abbr> again.</p>
<div class="section" id="ezfio-parameters">
<h2>EZFIO parameters<a class="headerlink" href="#ezfio-parameters" title="Permalink to this headline"></a></h2>
<dl class="option">
<dt id="cmdoption-scf-utils-arg-max-dim-diis">
<code class="descname">max_dim_diis</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-scf-utils-arg-max-dim-diis" title="Permalink to this definition"></a></dt>
<dd><p>Maximum size of the DIIS extrapolation procedure</p>
<p>Default: 15</p>
</dd></dl>
<dl class="option">
<dt id="cmdoption-scf-utils-arg-threshold-diis">
<code class="descname">threshold_diis</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-scf-utils-arg-threshold-diis" title="Permalink to this definition"></a></dt>
<dd><p>Threshold on the convergence of the DIIS error vector during a Hartree-Fock calculation. If 0. is chosen, the square root of thresh_scf will be used.</p>
<p>Default: 0.</p>
</dd></dl>
<dl class="option">
<dt id="cmdoption-scf-utils-arg-thresh-scf">
<code class="descname">thresh_scf</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-scf-utils-arg-thresh-scf" title="Permalink to this definition"></a></dt>
<dd><p>Threshold on the convergence of the Hartree Fock energy.</p>
<p>Default: 1.e-10</p>
</dd></dl>
<dl class="option">
<dt id="cmdoption-scf-utils-arg-n-it-scf-max">
<code class="descname">n_it_scf_max</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-scf-utils-arg-n-it-scf-max" title="Permalink to this definition"></a></dt>
<dd><p>Maximum number of SCF iterations</p>
<p>Default: 500</p>
</dd></dl>
<dl class="option">
<dt id="cmdoption-scf-utils-arg-level-shift">
<code class="descname">level_shift</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-scf-utils-arg-level-shift" title="Permalink to this definition"></a></dt>
<dd><p>Energy shift on the virtual MOs to improve SCF convergence</p>
<p>Default: 0.</p>
</dd></dl>
<dl class="option">
<dt id="cmdoption-scf-utils-arg-scf-algorithm">
<code class="descname">scf_algorithm</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-scf-utils-arg-scf-algorithm" title="Permalink to this definition"></a></dt>
<dd><p>Type of SCF algorithm used. Possible choices are [ Simple | DIIS]</p>
<p>Default: DIIS</p>
</dd></dl>
<dl class="option">
<dt id="cmdoption-scf-utils-arg-mo-guess-type">
<code class="descname">mo_guess_type</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-scf-utils-arg-mo-guess-type" title="Permalink to this definition"></a></dt>
<dd><p>Initial MO guess. Can be [ Huckel | HCore ]</p>
<p>Default: Huckel</p>
</dd></dl>
<dl class="option">
<dt id="cmdoption-scf-utils-arg-energy">
<code class="descname">energy</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-scf-utils-arg-energy" title="Permalink to this definition"></a></dt>
<dd><p>Calculated HF energy</p>
</dd></dl>
<dl class="option">
<dt id="cmdoption-scf-utils-arg-frozen-orb-scf">
<code class="descname">frozen_orb_scf</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-scf-utils-arg-frozen-orb-scf" title="Permalink to this definition"></a></dt>
<dd><p>If true, leave untouched all the orbitals defined as core and optimize all the orbitals defined as active with qp_set_mo_class</p>
<p>Default: False</p>
</dd></dl>
</div>
<div class="section" id="providers">
<h2>Providers<a class="headerlink" href="#providers" title="Permalink to this headline"></a></h2>
<dl class="var">
<dt id="c.eigenvalues_fock_matrix_ao">
<code class="descname">eigenvalues_fock_matrix_ao</code><a class="headerlink" href="#c.eigenvalues_fock_matrix_ao" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">scf_utils/diis.irp.f</span></code></p>
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">eigenvalues_fock_matrix_ao</span> <span class="p">(</span><span class="n">AO_num</span><span class="p">)</span>
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">eigenvectors_fock_matrix_ao</span> <span class="p">(</span><span class="n">AO_num</span><span class="p">,</span><span class="n">AO_num</span><span class="p">)</span>
</pre></div>
</div>
<p>Eigenvalues and eigenvectors of the Fock matrix over the AO basis</p>
<p>Needs:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="#c.fock_matrix_ao" title="fock_matrix_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_ao</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="ao_one_e_ints.html#c.s_half_inv" title="s_half_inv"><code class="xref c c-data docutils literal notranslate"><span class="pre">s_half_inv</span></code></a></li>
</ul>
</td></tr></table>
</dd></dl>
<dl class="var">
<dt id="c.eigenvectors_fock_matrix_ao">
<code class="descname">eigenvectors_fock_matrix_ao</code><a class="headerlink" href="#c.eigenvectors_fock_matrix_ao" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">scf_utils/diis.irp.f</span></code></p>
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">eigenvalues_fock_matrix_ao</span> <span class="p">(</span><span class="n">AO_num</span><span class="p">)</span>
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">eigenvectors_fock_matrix_ao</span> <span class="p">(</span><span class="n">AO_num</span><span class="p">,</span><span class="n">AO_num</span><span class="p">)</span>
</pre></div>
</div>
<p>Eigenvalues and eigenvectors of the Fock matrix over the AO basis</p>
<p>Needs:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="#c.fock_matrix_ao" title="fock_matrix_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_ao</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="ao_one_e_ints.html#c.s_half_inv" title="s_half_inv"><code class="xref c c-data docutils literal notranslate"><span class="pre">s_half_inv</span></code></a></li>
</ul>
</td></tr></table>
</dd></dl>
<dl class="var">
<dt id="c.eigenvectors_fock_matrix_mo">
<code class="descname">eigenvectors_fock_matrix_mo</code><a class="headerlink" href="#c.eigenvectors_fock_matrix_mo" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">scf_utils/diagonalize_fock.irp.f</span></code></p>
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">eigenvectors_fock_matrix_mo</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">)</span>
</pre></div>
</div>
<p>Eigenvector of the Fock matrix in the MO basis obtained with level shift.</p>
<p>Needs:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_alpha_num</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_beta_num</span></code></li>
<li><a class="reference internal" href="#c.fock_matrix_mo" title="fock_matrix_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_mo</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">frozen_orb_scf</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">level_shift</span></code></li>
<li><a class="reference internal" href="bitmask.html#c.list_inact" title="list_inact"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_inact</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="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>
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
<li><a class="reference internal" href="bitmask.html#c.n_core_orb" title="n_core_orb"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_core_orb</span></code></a></li>
</ul>
</td></tr></table>
</dd></dl>
<dl class="function">
<dt id="c.extrapolate_fock_matrix:">
<code class="descname">extrapolate_fock_matrix:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.extrapolate_fock_matrix:" title="Permalink to this definition"></a></dt>
<dd><blockquote>
<div><p>File : <code class="file docutils literal notranslate"><span class="pre">scf_utils/roothaan_hall_scf.irp.f</span></code></p>
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">extrapolate_Fock_matrix</span><span class="p">(</span> <span class="o">&amp;</span>
</pre></div>
</div>
</div></blockquote>
<p>error_matrix_DIIS,Fock_matrix_DIIS, &amp;
<a href="#id1"><span class="problematic" id="id2">Fock_matrix_AO_</span></a>,size_Fock_matrix_AO, &amp;
iteration_SCF,dim_DIIS &amp;</p>
</dd></dl>
<p>)</p>
<blockquote>
<div><p>Compute the extrapolated Fock matrix using the DIIS procedure</p>
<p>Needs:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">max_dim_diis</span></code></li>
</ul>
</td><td><ul class="simple">
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
</ul>
</td><td><ul class="simple">
</ul>
</td></tr></table>
<p>Called by:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">roothaan_hall_scf()</span></code></li>
</ul>
</td><td><ul class="simple">
</ul>
</td><td><ul class="simple">
</ul>
</td></tr></table>
<p>Calls:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">dgemm()</span></code></li>
</ul>
</td><td><ul class="simple">
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">dsysvx()</span></code></li>
</ul>
</td><td><ul class="simple">
</ul>
</td></tr></table>
</div></blockquote>
<dl class="var">
<dt id="c.fock_matrix_ao">
<code class="descname">fock_matrix_ao</code><a class="headerlink" href="#c.fock_matrix_ao" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">scf_utils/fock_matrix.irp.f</span></code></p>
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">fock_matrix_ao</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
</pre></div>
</div>
<p>Fock matrix in AO basis set</p>
<p>Needs:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_alpha_num</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_beta_num</span></code></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="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>
<li><a class="reference internal" href="#c.fock_matrix_mo" title="fock_matrix_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_mo</span></code></a></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">frozen_orb_scf</span></code></li>
</ul>
</td><td><ul class="simple">
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">level_shift</span></code></li>
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
<li><a class="reference internal" href="mo_one_e_ints.html#c.s_mo_coef" title="s_mo_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">s_mo_coef</span></code></a></li>
</ul>
</td></tr></table>
<p>Needed by:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><a class="reference internal" href="#c.eigenvalues_fock_matrix_ao" title="eigenvalues_fock_matrix_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">eigenvalues_fock_matrix_ao</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="#c.fps_spf_matrix_ao" title="fps_spf_matrix_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">fps_spf_matrix_ao</span></code></a></li>
</ul>
</td><td><ul class="simple">
</ul>
</td></tr></table>
</dd></dl>
<dl class="var">
<dt id="c.fock_matrix_diag_mo">
<code class="descname">fock_matrix_diag_mo</code><a class="headerlink" href="#c.fock_matrix_diag_mo" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">scf_utils/fock_matrix.irp.f</span></code></p>
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">fock_matrix_mo</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">)</span>
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">fock_matrix_diag_mo</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
</pre></div>
</div>
<p>Fock matrix on the MO basis.
For open shells, the ROHF Fock Matrix is</p>
<div class="highlight-default notranslate"><div class="highlight"><pre><span></span><span class="o">|</span> <span class="n">F</span><span class="o">-</span><span class="n">K</span> <span class="o">|</span> <span class="n">F</span> <span class="o">+</span> <span class="n">K</span><span class="o">/</span><span class="mi">2</span> <span class="o">|</span> <span class="n">F</span> <span class="o">|</span>
<span class="o">|---------------------------------|</span>
<span class="o">|</span> <span class="n">F</span> <span class="o">+</span> <span class="n">K</span><span class="o">/</span><span class="mi">2</span> <span class="o">|</span> <span class="n">F</span> <span class="o">|</span> <span class="n">F</span> <span class="o">-</span> <span class="n">K</span><span class="o">/</span><span class="mi">2</span> <span class="o">|</span>
<span class="o">|---------------------------------|</span>
<span class="o">|</span> <span class="n">F</span> <span class="o">|</span> <span class="n">F</span> <span class="o">-</span> <span class="n">K</span><span class="o">/</span><span class="mi">2</span> <span class="o">|</span> <span class="n">F</span> <span class="o">+</span> <span class="n">K</span> <span class="o">|</span>
</pre></div>
</div>
<p>F = 1/2 (Fa + Fb)</p>
<p>K = Fb - Fa</p>
<p>Needs:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_alpha_num</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_beta_num</span></code></li>
<li><a class="reference internal" href="#c.fock_matrix_mo_alpha" title="fock_matrix_mo_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_mo_alpha</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="#c.fock_matrix_mo_beta" title="fock_matrix_mo_beta"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_mo_beta</span></code></a></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">frozen_orb_scf</span></code></li>
<li><a class="reference internal" href="bitmask.html#c.list_inact" title="list_inact"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_inact</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
<li><a class="reference internal" href="bitmask.html#c.n_core_orb" title="n_core_orb"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_core_orb</span></code></a></li>
</ul>
</td></tr></table>
<p>Needed by:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><a class="reference internal" href="#c.eigenvectors_fock_matrix_mo" title="eigenvectors_fock_matrix_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">eigenvectors_fock_matrix_mo</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="#c.fock_matrix_ao" title="fock_matrix_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_ao</span></code></a></li>
</ul>
</td><td><ul class="simple">
</ul>
</td></tr></table>
</dd></dl>
<dl class="var">
<dt id="c.fock_matrix_mo">
<code class="descname">fock_matrix_mo</code><a class="headerlink" href="#c.fock_matrix_mo" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">scf_utils/fock_matrix.irp.f</span></code></p>
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">fock_matrix_mo</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">)</span>
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">fock_matrix_diag_mo</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
</pre></div>
</div>
<p>Fock matrix on the MO basis.
For open shells, the ROHF Fock Matrix is</p>
<div class="highlight-default notranslate"><div class="highlight"><pre><span></span><span class="o">|</span> <span class="n">F</span><span class="o">-</span><span class="n">K</span> <span class="o">|</span> <span class="n">F</span> <span class="o">+</span> <span class="n">K</span><span class="o">/</span><span class="mi">2</span> <span class="o">|</span> <span class="n">F</span> <span class="o">|</span>
<span class="o">|---------------------------------|</span>
<span class="o">|</span> <span class="n">F</span> <span class="o">+</span> <span class="n">K</span><span class="o">/</span><span class="mi">2</span> <span class="o">|</span> <span class="n">F</span> <span class="o">|</span> <span class="n">F</span> <span class="o">-</span> <span class="n">K</span><span class="o">/</span><span class="mi">2</span> <span class="o">|</span>
<span class="o">|---------------------------------|</span>
<span class="o">|</span> <span class="n">F</span> <span class="o">|</span> <span class="n">F</span> <span class="o">-</span> <span class="n">K</span><span class="o">/</span><span class="mi">2</span> <span class="o">|</span> <span class="n">F</span> <span class="o">+</span> <span class="n">K</span> <span class="o">|</span>
</pre></div>
</div>
<p>F = 1/2 (Fa + Fb)</p>
<p>K = Fb - Fa</p>
<p>Needs:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_alpha_num</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_beta_num</span></code></li>
<li><a class="reference internal" href="#c.fock_matrix_mo_alpha" title="fock_matrix_mo_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_mo_alpha</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="#c.fock_matrix_mo_beta" title="fock_matrix_mo_beta"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_mo_beta</span></code></a></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">frozen_orb_scf</span></code></li>
<li><a class="reference internal" href="bitmask.html#c.list_inact" title="list_inact"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_inact</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
<li><a class="reference internal" href="bitmask.html#c.n_core_orb" title="n_core_orb"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_core_orb</span></code></a></li>
</ul>
</td></tr></table>
<p>Needed by:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><a class="reference internal" href="#c.eigenvectors_fock_matrix_mo" title="eigenvectors_fock_matrix_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">eigenvectors_fock_matrix_mo</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="#c.fock_matrix_ao" title="fock_matrix_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_ao</span></code></a></li>
</ul>
</td><td><ul class="simple">
</ul>
</td></tr></table>
</dd></dl>
<dl class="var">
<dt id="c.fock_matrix_mo_alpha">
<code class="descname">fock_matrix_mo_alpha</code><a class="headerlink" href="#c.fock_matrix_mo_alpha" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">scf_utils/fock_matrix.irp.f</span></code></p>
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">fock_matrix_mo_alpha</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">)</span>
</pre></div>
</div>
<p>Fock matrix on the MO basis</p>
<p>Needs:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
<li><a class="reference internal" href="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>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="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>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
</ul>
</td></tr></table>
<p>Needed by:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><a class="reference internal" href="#c.fock_matrix_mo" title="fock_matrix_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_mo</span></code></a></li>
</ul>
</td><td><ul class="simple">
</ul>
</td><td><ul class="simple">
</ul>
</td></tr></table>
</dd></dl>
<dl class="var">
<dt id="c.fock_matrix_mo_beta">
<code class="descname">fock_matrix_mo_beta</code><a class="headerlink" href="#c.fock_matrix_mo_beta" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">scf_utils/fock_matrix.irp.f</span></code></p>
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">fock_matrix_mo_beta</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">)</span>
</pre></div>
</div>
<p>Fock matrix on the MO basis</p>
<p>Needs:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
<li><a class="reference internal" href="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>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="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>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
</ul>
</td></tr></table>
<p>Needed by:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><a class="reference internal" href="#c.fock_matrix_mo" title="fock_matrix_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_mo</span></code></a></li>
</ul>
</td><td><ul class="simple">
</ul>
</td><td><ul class="simple">
</ul>
</td></tr></table>
</dd></dl>
<dl class="var">
<dt id="c.fps_spf_matrix_ao">
<code class="descname">fps_spf_matrix_ao</code><a class="headerlink" href="#c.fps_spf_matrix_ao" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">scf_utils/diis.irp.f</span></code></p>
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">fps_spf_matrix_ao</span> <span class="p">(</span><span class="n">AO_num</span><span class="p">,</span><span class="n">AO_num</span><span class="p">)</span>
</pre></div>
</div>
<p>Commutator FPS - SPF</p>
<p>Needs:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
<li><a class="reference internal" href="ao_one_e_ints.html#c.ao_overlap" title="ao_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_overlap</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="#c.fock_matrix_ao" title="fock_matrix_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_ao</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="#c.scf_density_matrix_ao" title="scf_density_matrix_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_density_matrix_ao</span></code></a></li>
</ul>
</td></tr></table>
<p>Needed by:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><a class="reference internal" href="#c.fps_spf_matrix_mo" title="fps_spf_matrix_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">fps_spf_matrix_mo</span></code></a></li>
</ul>
</td><td><ul class="simple">
</ul>
</td><td><ul class="simple">
</ul>
</td></tr></table>
</dd></dl>
<dl class="var">
<dt id="c.fps_spf_matrix_mo">
<code class="descname">fps_spf_matrix_mo</code><a class="headerlink" href="#c.fps_spf_matrix_mo" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">scf_utils/diis.irp.f</span></code></p>
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">fps_spf_matrix_mo</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">)</span>
</pre></div>
</div>
<p>Commutator FPS - SPF in MO basis</p>
<p>Needs:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
<li><a class="reference internal" href="#c.fps_spf_matrix_ao" title="fps_spf_matrix_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">fps_spf_matrix_ao</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="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>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
</ul>
</td></tr></table>
</dd></dl>
<dl class="var">
<dt id="c.scf_density_matrix_ao">
<code class="descname">scf_density_matrix_ao</code><a class="headerlink" href="#c.scf_density_matrix_ao" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">scf_utils/scf_density_matrix_ao.irp.f</span></code></p>
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">scf_density_matrix_ao</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
</pre></div>
</div>
<p>S^{-1}.P.S^{-1} where P = C.C^t</p>
<p>Needs:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_alpha_num</span></code></li>
</ul>
</td><td><ul class="simple">
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_beta_num</span></code></li>
<li><a class="reference internal" href="#c.scf_density_matrix_ao_alpha" title="scf_density_matrix_ao_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_density_matrix_ao_alpha</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="#c.scf_density_matrix_ao_beta" title="scf_density_matrix_ao_beta"><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_density_matrix_ao_beta</span></code></a></li>
</ul>
</td></tr></table>
<p>Needed by:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><a class="reference internal" href="#c.fps_spf_matrix_ao" title="fps_spf_matrix_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">fps_spf_matrix_ao</span></code></a></li>
</ul>
</td><td><ul class="simple">
</ul>
</td><td><ul class="simple">
</ul>
</td></tr></table>
</dd></dl>
<dl class="var">
<dt id="c.scf_density_matrix_ao_alpha">
<code class="descname">scf_density_matrix_ao_alpha</code><a class="headerlink" href="#c.scf_density_matrix_ao_alpha" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">scf_utils/scf_density_matrix_ao.irp.f</span></code></p>
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">scf_density_matrix_ao_alpha</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
</pre></div>
</div>
<p>S^{-1}.P_alpha.S^{-1}</p>
<p>Needs:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
</ul>
</td><td><ul class="simple">
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_alpha_num</span></code></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="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>
</ul>
</td></tr></table>
<p>Needed by:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><a class="reference internal" href="hartree_fock.html#c.ao_two_e_integral_alpha" title="ao_two_e_integral_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integral_alpha</span></code></a></li>
<li><a class="reference internal" href="hartree_fock.html#c.hf_energy" title="hf_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">hf_energy</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="#c.scf_density_matrix_ao" title="scf_density_matrix_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_density_matrix_ao</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="#c.scf_energy" title="scf_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_energy</span></code></a></li>
</ul>
</td></tr></table>
</dd></dl>
<dl class="var">
<dt id="c.scf_density_matrix_ao_beta">
<code class="descname">scf_density_matrix_ao_beta</code><a class="headerlink" href="#c.scf_density_matrix_ao_beta" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">scf_utils/scf_density_matrix_ao.irp.f</span></code></p>
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">scf_density_matrix_ao_beta</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
</pre></div>
</div>
<p>S^{-1}.P_beta.S^{-1}</p>
<p>Needs:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
</ul>
</td><td><ul class="simple">
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_beta_num</span></code></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="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>
</ul>
</td></tr></table>
<p>Needed by:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><a class="reference internal" href="hartree_fock.html#c.ao_two_e_integral_alpha" title="ao_two_e_integral_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integral_alpha</span></code></a></li>
<li><a class="reference internal" href="hartree_fock.html#c.hf_energy" title="hf_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">hf_energy</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="#c.scf_density_matrix_ao" title="scf_density_matrix_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_density_matrix_ao</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="#c.scf_energy" title="scf_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_energy</span></code></a></li>
</ul>
</td></tr></table>
</dd></dl>
<dl class="var">
<dt id="c.scf_energy">
<code class="descname">scf_energy</code><a class="headerlink" href="#c.scf_energy" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">scf_utils/fock_matrix.irp.f</span></code></p>
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">scf_energy</span>
</pre></div>
</div>
<p>Hartree-Fock energy</p>
<p>Needs:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
<li><a class="reference internal" href="ao_one_e_ints.html#c.ao_one_e_integrals" title="ao_one_e_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_one_e_integrals</span></code></a></li>
<li><a class="reference internal" href="hartree_fock.html#c.extra_e_contrib_density" title="extra_e_contrib_density"><code class="xref c c-data docutils literal notranslate"><span class="pre">extra_e_contrib_density</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="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>
<li><a class="reference internal" href="nuclei.html#c.nuclear_repulsion" title="nuclear_repulsion"><code class="xref c c-data docutils literal notranslate"><span class="pre">nuclear_repulsion</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="#c.scf_density_matrix_ao_alpha" title="scf_density_matrix_ao_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_density_matrix_ao_alpha</span></code></a></li>
<li><a class="reference internal" href="#c.scf_density_matrix_ao_beta" title="scf_density_matrix_ao_beta"><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_density_matrix_ao_beta</span></code></a></li>
</ul>
</td></tr></table>
</dd></dl>
<dl class="var">
<dt id="c.threshold_diis_nonzero">
<code class="descname">threshold_diis_nonzero</code><a class="headerlink" href="#c.threshold_diis_nonzero" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">scf_utils/diis.irp.f</span></code></p>
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">threshold_diis_nonzero</span>
</pre></div>
</div>
<p>If threshold_DIIS is zero, choose sqrt(thresh_scf)</p>
<p>Needs:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">thresh_scf</span></code></li>
</ul>
</td><td><ul class="simple">
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">threshold_diis</span></code></li>
</ul>
</td><td><ul class="simple">
</ul>
</td></tr></table>
</dd></dl>
</div>
<div class="section" id="subroutines-functions">
<h2>Subroutines / functions<a class="headerlink" href="#subroutines-functions" title="Permalink to this headline"></a></h2>
<dl class="function">
<dt id="c.damping_scf:">
<code class="descname">damping_scf:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.damping_scf:" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">scf_utils/damping_scf.irp.f</span></code></p>
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">damping_SCF</span>
</pre></div>
</div>
<p>Needs:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><a class="reference internal" href="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>
<li><a class="reference internal" href="#c.eigenvectors_fock_matrix_mo" title="eigenvectors_fock_matrix_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">eigenvectors_fock_matrix_mo</span></code></a></li>
<li><a class="reference internal" href="#c.scf_energy" title="scf_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_energy</span></code></a></li>
<li><a class="reference internal" href="#c.scf_density_matrix_ao_beta" title="scf_density_matrix_ao_beta"><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_density_matrix_ao_beta</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="#c.fock_matrix_mo" title="fock_matrix_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_mo</span></code></a></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
<li><a class="reference internal" href="#c.scf_density_matrix_ao_alpha" title="scf_density_matrix_ao_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_density_matrix_ao_alpha</span></code></a></li>
<li><a class="reference internal" href="#c.fock_matrix_ao" title="fock_matrix_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_ao</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="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>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_it_scf_max</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">thresh_scf</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">frozen_orb_scf</span></code></li>
</ul>
</td></tr></table>
<p>Calls:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_hartree_fock_energy()</span></code></li>
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">initialize_mo_coef_begin_iteration()</span></code></li>
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">mo_as_eigvectors_of_mo_matrix()</span></code></li>
</ul>
</td><td><ul class="simple">
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">reorder_core_orb()</span></code></li>
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">save_mos()</span></code></li>
</ul>
</td><td><ul class="simple">
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">write_double()</span></code></li>
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">write_time()</span></code></li>
</ul>
</td></tr></table>
<p>Touches:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><a class="reference internal" href="#c.scf_density_matrix_ao_alpha" title="scf_density_matrix_ao_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_density_matrix_ao_alpha</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="#c.scf_density_matrix_ao_beta" title="scf_density_matrix_ao_beta"><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_density_matrix_ao_beta</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="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>
</ul>
</td></tr></table>
</dd></dl>
<dl class="function">
<dt id="c.huckel_guess:">
<code class="descname">huckel_guess:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.huckel_guess:" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">scf_utils/huckel.irp.f</span></code></p>
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">huckel_guess</span>
</pre></div>
</div>
<p>Build the MOs using the extended Huckel model</p>
<p>Needs:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><a class="reference internal" href="ao_one_e_ints.html#c.ao_one_e_integrals" title="ao_one_e_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_one_e_integrals</span></code></a></li>
<li><a class="reference internal" href="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>
<li><a class="reference internal" href="#c.eigenvectors_fock_matrix_mo" title="eigenvectors_fock_matrix_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">eigenvectors_fock_matrix_mo</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="ao_one_e_ints.html#c.ao_overlap" title="ao_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_overlap</span></code></a></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
<li><a class="reference internal" href="hartree_fock.html#c.ao_two_e_integral_alpha" title="ao_two_e_integral_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integral_alpha</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="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>
<li><a class="reference internal" href="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>
</ul>
</td></tr></table>
<p>Called by:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">create_guess()</span></code></li>
</ul>
</td><td><ul class="simple">
</ul>
</td><td><ul class="simple">
</ul>
</td></tr></table>
<p>Calls:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">save_mos()</span></code></li>
</ul>
</td><td><ul class="simple">
</ul>
</td><td><ul class="simple">
</ul>
</td></tr></table>
<p>Touches:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><a class="reference internal" href="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>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="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>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="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>
</ul>
</td></tr></table>
</dd></dl>
<dl class="function">
<dt id="c.roothaan_hall_scf:">
<code class="descname">roothaan_hall_scf:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.roothaan_hall_scf:" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">scf_utils/roothaan_hall_scf.irp.f</span></code></p>
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">Roothaan_Hall_SCF</span>
</pre></div>
</div>
<p>Roothaan-Hall algorithm for SCF Hartree-Fock calculation</p>
<p>Needs:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">max_dim_diis</span></code></li>
<li><a class="reference internal" href="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>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_md5</span></code></li>
<li><a class="reference internal" href="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>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">level_shift</span></code></li>
<li><a class="reference internal" href="#c.fps_spf_matrix_mo" title="fps_spf_matrix_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">fps_spf_matrix_mo</span></code></a></li>
<li><a class="reference internal" href="#c.eigenvectors_fock_matrix_mo" title="eigenvectors_fock_matrix_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">eigenvectors_fock_matrix_mo</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="#c.scf_energy" title="scf_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_energy</span></code></a></li>
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">thresh_scf</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_algorithm</span></code></li>
<li><a class="reference internal" href="#c.fock_matrix_mo" title="fock_matrix_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_mo</span></code></a></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
<li><a class="reference internal" href="#c.fock_matrix_ao" title="fock_matrix_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_ao</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="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>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_it_scf_max</span></code></li>
<li><a class="reference internal" href="#c.threshold_diis_nonzero" title="threshold_diis_nonzero"><code class="xref c c-data docutils literal notranslate"><span class="pre">threshold_diis_nonzero</span></code></a></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">frozen_orb_scf</span></code></li>
<li><a class="reference internal" href="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>
<li><a class="reference internal" href="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>
<li><a class="reference internal" href="#c.fps_spf_matrix_ao" title="fps_spf_matrix_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">fps_spf_matrix_ao</span></code></a></li>
</ul>
</td></tr></table>
<p>Called by:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">run()</span></code></li>
</ul>
</td><td><ul class="simple">
</ul>
</td><td><ul class="simple">
</ul>
</td></tr></table>
<p>Calls:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">extrapolate_fock_matrix()</span></code></li>
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">initialize_mo_coef_begin_iteration()</span></code></li>
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">mo_as_eigvectors_of_mo_matrix()</span></code></li>
</ul>
</td><td><ul class="simple">
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">reorder_core_orb()</span></code></li>
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">save_mos()</span></code></li>
</ul>
</td><td><ul class="simple">
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">write_double()</span></code></li>
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">write_time()</span></code></li>
</ul>
</td></tr></table>
<p>Touches:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><a class="reference internal" href="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>
<li><a class="reference internal" href="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>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="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>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">level_shift</span></code></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="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>
</ul>
</td></tr></table>
</dd></dl>
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