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<div class="section" id="hartree-fock">
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<span id="module-hartree-fock"></span><h1>hartree_fock<a class="headerlink" href="#hartree-fock" title="Permalink to this headline">¶</a></h1>
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<p>The <a class="reference internal" href="../programs/scf.html#scf"><span class="std std-ref">scf</span></a> program performs <em>Restricted</em> Hartree-Fock
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calculations (the spatial part of the <abbr title="Molecular Orbitals">MOs</abbr> is common for alpha and beta
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spinorbitals).</p>
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<p>The Hartree-Fock algorithm is a <abbr title="Self Consistent Field">SCF</abbr> and therefore is based on the
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<span class="xref std std-ref">module_scf_utils`</span> module.</p>
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<p>The Fock matrix is defined in <code class="file docutils literal notranslate"><span class="pre">hartree_fock</span> <span class="pre">fock_matrix_hf.irp.f</span></code>.</p>
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<div class="section" id="ezfio-parameters">
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<h2>EZFIO parameters<a class="headerlink" href="#ezfio-parameters" title="Permalink to this headline">¶</a></h2>
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<dl class="option">
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<dt id="cmdoption-hartree-fock-arg-energy">
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<code class="descname">energy</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-hartree-fock-arg-energy" title="Permalink to this definition">¶</a></dt>
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<dd><p>Energy HF</p>
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</dd></dl>
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<div class="section" id="programs">
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<h2>Programs<a class="headerlink" href="#programs" title="Permalink to this headline">¶</a></h2>
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<blockquote>
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<div><ul class="simple">
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<li><a class="reference internal" href="../programs/scf.html#scf"><span class="std std-ref">scf</span></a></li>
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</ul>
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</div></blockquote>
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<div class="section" id="providers">
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<h2>Providers<a class="headerlink" href="#providers" title="Permalink to this headline">¶</a></h2>
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<dl class="var">
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<dt id="c.ao_two_e_integral_alpha">
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<code class="descname">ao_two_e_integral_alpha</code><a class="headerlink" href="#c.ao_two_e_integral_alpha" title="Permalink to this definition">¶</a></dt>
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<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">hartree_fock/fock_matrix_hf.irp.f</span></code></p>
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<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_two_e_integral_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>
|
||
|
|
<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_two_e_integral_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>Alpha Fock matrix in AO basis set</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_coef_normalized_ordered_transp" title="ao_coef_normalized_ordered_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized_ordered_transp</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_expo_ordered_transp" title="ao_expo_ordered_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo_ordered_transp</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="ao_two_e_ints.html#c.ao_integrals_map" title="ao_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_map</span></code></a></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_threshold</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_nucl</span></code></li>
|
||
|
|
<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_overlap_abs" title="ao_overlap_abs"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_overlap_abs</span></code></a></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_power</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num</span></code></li>
|
||
|
|
<li><a class="reference internal" href="ao_two_e_ints.html#c.ao_two_e_integral_schwartz" title="ao_two_e_integral_schwartz"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integral_schwartz</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="ao_two_e_ints.html#c.ao_two_e_integrals_in_map" title="ao_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integrals_in_map</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">do_direct_integrals</span></code></li>
|
||
|
|
<li><a class="reference internal" href="ao_basis.html#c.n_pt_max_integrals" title="n_pt_max_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_pt_max_integrals</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="nuclei.html#c.nucl_coord" title="nucl_coord"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_coord</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="#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.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">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.ao_two_e_integral_beta">
|
||
|
|
<code class="descname">ao_two_e_integral_beta</code><a class="headerlink" href="#c.ao_two_e_integral_beta" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">hartree_fock/fock_matrix_hf.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_two_e_integral_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>
|
||
|
|
<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_two_e_integral_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>Alpha Fock matrix in AO basis set</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_coef_normalized_ordered_transp" title="ao_coef_normalized_ordered_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized_ordered_transp</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_expo_ordered_transp" title="ao_expo_ordered_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo_ordered_transp</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="ao_two_e_ints.html#c.ao_integrals_map" title="ao_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_map</span></code></a></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_threshold</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_nucl</span></code></li>
|
||
|
|
<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_overlap_abs" title="ao_overlap_abs"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_overlap_abs</span></code></a></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_power</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num</span></code></li>
|
||
|
|
<li><a class="reference internal" href="ao_two_e_ints.html#c.ao_two_e_integral_schwartz" title="ao_two_e_integral_schwartz"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integral_schwartz</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="ao_two_e_ints.html#c.ao_two_e_integrals_in_map" title="ao_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integrals_in_map</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">do_direct_integrals</span></code></li>
|
||
|
|
<li><a class="reference internal" href="ao_basis.html#c.n_pt_max_integrals" title="n_pt_max_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_pt_max_integrals</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="nuclei.html#c.nucl_coord" title="nucl_coord"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_coord</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="#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.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">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.extra_e_contrib_density">
|
||
|
|
<code class="descname">extra_e_contrib_density</code><a class="headerlink" href="#c.extra_e_contrib_density" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">hartree_fock/hf_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">extra_e_contrib_density</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Extra contribution to the SCF energy coming from the density.</p>
|
||
|
|
<p>For a Hartree-Fock calculation: extra_e_contrib_density = 0</p>
|
||
|
|
<p>For a Kohn-Sham or Range-separated Kohn-Sham: the exchange/correlation - trace of the V_xc potential</p>
|
||
|
|
<p>Needed by:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="scf_utils.html#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><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.fock_matrix_ao_alpha">
|
||
|
|
<code class="descname">fock_matrix_ao_alpha</code><a class="headerlink" href="#c.fock_matrix_ao_alpha" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">hartree_fock/fock_matrix_hf.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_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>
|
||
|
|
<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_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>Alpha 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>
|
||
|
|
</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="#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="scf_utils.html#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>
|
||
|
|
<li><a class="reference internal" href="scf_utils.html#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="scf_utils.html#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>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="scf_utils.html#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.fock_matrix_ao_beta">
|
||
|
|
<code class="descname">fock_matrix_ao_beta</code><a class="headerlink" href="#c.fock_matrix_ao_beta" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">hartree_fock/fock_matrix_hf.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_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>
|
||
|
|
<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_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>Alpha 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>
|
||
|
|
</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="#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="scf_utils.html#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>
|
||
|
|
<li><a class="reference internal" href="scf_utils.html#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="scf_utils.html#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>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="scf_utils.html#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.hf_energy">
|
||
|
|
<code class="descname">hf_energy</code><a class="headerlink" href="#c.hf_energy" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">hartree_fock/hf_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">hf_energy</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">hf_two_electron_energy</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">hf_one_electron_energy</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.</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>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#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="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="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>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.hf_one_electron_energy">
|
||
|
|
<code class="descname">hf_one_electron_energy</code><a class="headerlink" href="#c.hf_one_electron_energy" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">hartree_fock/hf_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">hf_energy</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">hf_two_electron_energy</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">hf_one_electron_energy</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.</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>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#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="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="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>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.hf_two_electron_energy">
|
||
|
|
<code class="descname">hf_two_electron_energy</code><a class="headerlink" href="#c.hf_two_electron_energy" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">hartree_fock/hf_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">hf_energy</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">hf_two_electron_energy</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">hf_one_electron_energy</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.</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>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#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="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="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>
|
||
|
|
</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.create_guess:">
|
||
|
|
<code class="descname">create_guess:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.create_guess:" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">hartree_fock/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">create_guess</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Create a MO guess if no MOs are present in the EZFIO directory</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="ezfio_files.html#c.ezfio_filename" title="ezfio_filename"><code class="xref c c-data docutils literal notranslate"><span class="pre">ezfio_filename</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>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_guess_type</span></code></li>
|
||
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_one_e_integrals" title="mo_one_e_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_one_e_integrals</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="mo_guess.html#c.ao_ortho_lowdin_coef" title="ao_ortho_lowdin_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_lowdin_coef</span></code></a></li>
|
||
|
|
<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>
|
||
|
|
</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">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">ezfio_has_mo_basis_mo_coef()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">huckel_guess()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">mo_as_eigvectors_of_mo_matrix()</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.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_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_label" title="mo_label"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_label</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="function">
|
||
|
|
<dt id="c.run:">
|
||
|
|
<code class="descname">run:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.run:" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">hartree_fock/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">run</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Run SCF calculation</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="scf_utils.html#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><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>
|
||
|
|
</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">pt2()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">scf()</span></code></li>
|
||
|
|
</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">ezfio_set_hartree_fock_energy()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><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></tr></table>
|
||
|
|
<p>Touches:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#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_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>
|
||
|
|
|
||
|
|
</div>
|
||
|
|
</div>
|
||
|
|
|
||
|
|
|
||
|
|
</div>
|
||
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|
|
||
|
|
</div>
|
||
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<footer>
|
||
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|
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|
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<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
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<a href="iterations.html" class="btn btn-neutral float-right" title="iterations" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||
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<a href="generators_full.html" class="btn btn-neutral" title="generators_full" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||
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|
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|
|
<hr/>
|
||
|
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|
||
|
|
<div role="contentinfo">
|
||
|
|
<p>
|
||
|
|
© Copyright 2018, A. Scemama, E. Giner
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</p>
|
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</section>
|
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</div>
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