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<div class="section" id="kohn-sham-rs">
<span id="module-kohn-sham-rs"></span><h1>kohn_sham_rs<a class="headerlink" href="#kohn-sham-rs" title="Permalink to this headline"></a></h1>
<p>The Range-separated Kohn-Sham module performs <em>Restricted</em> Kohn-Sham calculations (the
spatial part of the <abbr title="Molecular Orbitals">MOs</abbr> is common for alpha and beta spinorbitals) where the coulomb interaction is partially treated using exact exchange.
The splitting of the interaction between long- and short-range is determined by the range-separation parameter <a class="reference internal" href="ao_two_e_erf_ints.html#cmdoption-ao-two-e-erf-ints-arg-mu-erf"><code class="xref std std-option docutils literal notranslate"><span class="pre">ao_two_e_erf_ints</span> <span class="pre">mu_erf</span></code></a>. The long-range part of the interaction is explicitly treated with exact exchange, and the short-range part of the interaction is treated with appropriate DFT functionals.</p>
<p>The Range-separated Kohn-Sham in an SCF and therefore is based on the <code class="docutils literal notranslate"><span class="pre">scf_utils</span></code> structure.
It performs 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</li>
</ol>
<p>The definition of the Fock matrix is in <code class="file docutils literal notranslate"><span class="pre">kohn_sham_rs</span> <span class="pre">fock_matrix_rs_ks.irp.f</span></code>
For the keywords related to the <abbr title="Self Consistent Field">SCF</abbr> procedure, see the <code class="docutils literal notranslate"><span class="pre">scf_utils</span></code> directory where you will find all options.
The main are:
# <a class="reference internal" href="scf_utils.html#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>
# <a class="reference internal" href="scf_utils.html#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></p>
<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 <code class="xref std std-option docutils literal notranslate"><span class="pre">level_shift</span></code>.</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-kohn-sham-rs-arg-energy">
<code class="descname">energy</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-kohn-sham-rs-arg-energy" title="Permalink to this definition"></a></dt>
<dd><p>Energy range separated hybrid</p>
</dd></dl>
</div>
<div class="section" id="programs">
<h2>Programs<a class="headerlink" href="#programs" title="Permalink to this headline"></a></h2>
<blockquote>
<div><ul class="simple">
<li><a class="reference internal" href="../programs/rs_ks_scf.html#rs-ks-scf"><span class="std std-ref">rs_ks_scf</span></a></li>
</ul>
</div></blockquote>
</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.ao_potential_alpha_xc">
<code class="descname">ao_potential_alpha_xc</code><a class="headerlink" href="#c.ao_potential_alpha_xc" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">pot_functionals.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">ao_potential_alpha_xc</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>
<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">ao_potential_beta_xc</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>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="dft_utils_one_e.html#c.potential_x_alpha_ao" title="potential_x_alpha_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_ao</span></code></a></li>
</ul>
</td><td><ul class="simple">
</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.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="#c.rs_ks_energy" title="rs_ks_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">rs_ks_energy</span></code></a></li>
</ul>
</td><td><ul class="simple">
</ul>
</td></tr></table>
</dd></dl>
<dl class="var">
<dt id="c.ao_potential_beta_xc">
<code class="descname">ao_potential_beta_xc</code><a class="headerlink" href="#c.ao_potential_beta_xc" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">pot_functionals.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">ao_potential_alpha_xc</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>
<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">ao_potential_beta_xc</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>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="dft_utils_one_e.html#c.potential_x_alpha_ao" title="potential_x_alpha_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_ao</span></code></a></li>
</ul>
</td><td><ul class="simple">
</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.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="#c.rs_ks_energy" title="rs_ks_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">rs_ks_energy</span></code></a></li>
</ul>
</td><td><ul class="simple">
</ul>
</td></tr></table>
</dd></dl>
<dl class="var">
<dt id="c.e_correlation_dft">
<code class="descname">e_correlation_dft</code><a class="headerlink" href="#c.e_correlation_dft" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">pot_functionals.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">e_correlation_dft</span>
</pre></div>
</div>
<p>Needs:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><a class="reference internal" href="dft_utils_one_e.html#c.energy_x" title="energy_x"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_x</span></code></a></li>
</ul>
</td><td><ul class="simple">
</ul>
</td><td><ul class="simple">
</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.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="#c.rs_ks_energy" title="rs_ks_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">rs_ks_energy</span></code></a></li>
</ul>
</td><td><ul class="simple">
</ul>
</td></tr></table>
</dd></dl>
<dl class="var">
<dt id="c.e_exchange_dft">
<code class="descname">e_exchange_dft</code><a class="headerlink" href="#c.e_exchange_dft" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">pot_functionals.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">e_exchange_dft</span>
</pre></div>
</div>
<p>Needs:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><a class="reference internal" href="dft_utils_one_e.html#c.energy_x" title="energy_x"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_x</span></code></a></li>
</ul>
</td><td><ul class="simple">
</ul>
</td><td><ul class="simple">
</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.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="#c.rs_ks_energy" title="rs_ks_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">rs_ks_energy</span></code></a></li>
</ul>
</td><td><ul class="simple">
</ul>
</td></tr></table>
</dd></dl>
<dl class="var">
<dt id="c.fock_matrix_alpha_no_xc_ao">
<code class="descname">fock_matrix_alpha_no_xc_ao</code><a class="headerlink" href="#c.fock_matrix_alpha_no_xc_ao" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">fock_matrix_rs_ks.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_alpha_no_xc_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>
<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_beta_no_xc_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>Mono electronic an Coulomb 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>
</ul>
</td><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>
</ul>
</td><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>
</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.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">
</ul>
</td><td><ul class="simple">
</ul>
</td></tr></table>
</dd></dl>
<dl class="var">
<dt id="c.fock_matrix_beta_no_xc_ao">
<code class="descname">fock_matrix_beta_no_xc_ao</code><a class="headerlink" href="#c.fock_matrix_beta_no_xc_ao" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">fock_matrix_rs_ks.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_alpha_no_xc_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>
<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_beta_no_xc_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>Mono electronic an Coulomb 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>
</ul>
</td><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>
</ul>
</td><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>
</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.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">
</ul>
</td><td><ul class="simple">
</ul>
</td></tr></table>
</dd></dl>
<dl class="var">
<dt id="c.fock_matrix_energy">
<code class="descname">fock_matrix_energy</code><a class="headerlink" href="#c.fock_matrix_energy" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">rs_ks_energy.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">rs_ks_energy</span>
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">two_e_energy</span>
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">one_e_energy</span>
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">fock_matrix_energy</span>
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">trace_potential_xc</span>
</pre></div>
</div>
<p>Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.</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="#c.ao_potential_alpha_xc" title="ao_potential_alpha_xc"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_potential_alpha_xc</span></code></a></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="#c.e_correlation_dft" title="e_correlation_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">e_correlation_dft</span></code></a></li>
<li><a class="reference internal" href="#c.e_exchange_dft" title="e_exchange_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">e_exchange_dft</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="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>
<li><a class="reference internal" href="scf_utils.html#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="scf_utils.html#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="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">
</ul>
</td><td><ul class="simple">
</ul>
</td></tr></table>
</dd></dl>
<dl class="var">
<dt id="c.one_e_energy">
<code class="descname">one_e_energy</code><a class="headerlink" href="#c.one_e_energy" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">rs_ks_energy.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">rs_ks_energy</span>
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">two_e_energy</span>
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">one_e_energy</span>
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">fock_matrix_energy</span>
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">trace_potential_xc</span>
</pre></div>
</div>
<p>Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.</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="#c.ao_potential_alpha_xc" title="ao_potential_alpha_xc"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_potential_alpha_xc</span></code></a></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="#c.e_correlation_dft" title="e_correlation_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">e_correlation_dft</span></code></a></li>
<li><a class="reference internal" href="#c.e_exchange_dft" title="e_exchange_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">e_exchange_dft</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="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>
<li><a class="reference internal" href="scf_utils.html#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="scf_utils.html#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="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">
</ul>
</td><td><ul class="simple">
</ul>
</td></tr></table>
</dd></dl>
<dl class="var">
<dt id="c.rs_ks_energy">
<code class="descname">rs_ks_energy</code><a class="headerlink" href="#c.rs_ks_energy" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">rs_ks_energy.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">rs_ks_energy</span>
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">two_e_energy</span>
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">one_e_energy</span>
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">fock_matrix_energy</span>
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">trace_potential_xc</span>
</pre></div>
</div>
<p>Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.</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="#c.ao_potential_alpha_xc" title="ao_potential_alpha_xc"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_potential_alpha_xc</span></code></a></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="#c.e_correlation_dft" title="e_correlation_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">e_correlation_dft</span></code></a></li>
<li><a class="reference internal" href="#c.e_exchange_dft" title="e_exchange_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">e_exchange_dft</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="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>
<li><a class="reference internal" href="scf_utils.html#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="scf_utils.html#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="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">
</ul>
</td><td><ul class="simple">
</ul>
</td></tr></table>
</dd></dl>
<dl class="var">
<dt id="c.trace_potential_xc">
<code class="descname">trace_potential_xc</code><a class="headerlink" href="#c.trace_potential_xc" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">rs_ks_energy.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">rs_ks_energy</span>
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">two_e_energy</span>
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">one_e_energy</span>
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">fock_matrix_energy</span>
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">trace_potential_xc</span>
</pre></div>
</div>
<p>Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.</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="#c.ao_potential_alpha_xc" title="ao_potential_alpha_xc"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_potential_alpha_xc</span></code></a></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="#c.e_correlation_dft" title="e_correlation_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">e_correlation_dft</span></code></a></li>
<li><a class="reference internal" href="#c.e_exchange_dft" title="e_exchange_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">e_exchange_dft</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="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>
<li><a class="reference internal" href="scf_utils.html#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="scf_utils.html#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="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">
</ul>
</td><td><ul class="simple">
</ul>
</td></tr></table>
</dd></dl>
<dl class="var">
<dt id="c.two_e_energy">
<code class="descname">two_e_energy</code><a class="headerlink" href="#c.two_e_energy" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">rs_ks_energy.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">rs_ks_energy</span>
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">two_e_energy</span>
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">one_e_energy</span>
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">fock_matrix_energy</span>
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">trace_potential_xc</span>
</pre></div>
</div>
<p>Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.</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="#c.ao_potential_alpha_xc" title="ao_potential_alpha_xc"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_potential_alpha_xc</span></code></a></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="#c.e_correlation_dft" title="e_correlation_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">e_correlation_dft</span></code></a></li>
<li><a class="reference internal" href="#c.e_exchange_dft" title="e_exchange_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">e_exchange_dft</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="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>
<li><a class="reference internal" href="scf_utils.html#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="scf_utils.html#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="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">
</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.check_coherence_functional:">
<code class="descname">check_coherence_functional:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.check_coherence_functional:" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">rs_ks_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">check_coherence_functional</span>
</pre></div>
</div>
<p>Needs:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">exchange_functional</span></code></li>
</ul>
</td><td><ul class="simple">
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">correlation_functional</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">rs_ks_scf()</span></code></li>
</ul>
</td><td><ul class="simple">
</ul>
</td><td><ul class="simple">
</ul>
</td></tr></table>
</dd></dl>
</div>
</div>
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