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<div class="section" id="density-for-dft">
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<span id="module-density-for-dft"></span><h1>density_for_dft<a class="headerlink" href="#density-for-dft" title="Permalink to this headline">¶</a></h1>
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<p>This module defines the <em>provider</em> of the density used for the DFT related calculations.
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This definition is done through the keyword <a class="reference internal" href="#cmdoption-density-for-dft-arg-density-for-dft"><code class="xref std std-option docutils literal notranslate"><span class="pre">density_for_dft</span> <span class="pre">density_for_dft</span></code></a>.
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The density can be:</p>
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<ul class="simple">
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<li>WFT : the density is computed with a potentially multi determinant wave function (see variables <code class="xref std std-option docutils literal notranslate"><span class="pre">psi_det</span></code> and <code class="xref std std-option docutils literal notranslate"><span class="pre">psi_det</span></code>)# input_density : the density is set to a density previously stored in the <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> folder (see <code class="docutils literal notranslate"><span class="pre">aux_quantities</span></code>)</li>
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<li>damping_rs_dft : the density is damped between the input_density and the WFT density, with a damping factor of <a class="reference internal" href="#cmdoption-density-for-dft-arg-damping-for-rs-dft"><code class="xref std std-option docutils literal notranslate"><span class="pre">density_for_dft</span> <span class="pre">damping_for_rs_dft</span></code></a></li>
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</ul>
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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-density-for-dft-arg-density-for-dft">
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<code class="descname">density_for_dft</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-density-for-dft-arg-density-for-dft" title="Permalink to this definition">¶</a></dt>
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<dd><p>Type of density used for DFT calculation. If set to WFT , it uses the density of the wave function stored in (psi_det,psi_coef). If set to input_density it uses the one-body dm stored in aux_quantities/ . If set to damping_rs_dft it uses the damped density between WFT and input_density. In the ks_scf and rs_ks_scf programs, it is set to WFT.</p>
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<p>Default: WFT</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-density-for-dft-arg-damping-for-rs-dft">
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<code class="descname">damping_for_rs_dft</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-density-for-dft-arg-damping-for-rs-dft" title="Permalink to this definition">¶</a></dt>
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<dd><p>damping factor for the density used in RSFT.</p>
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<p>Default: 0.5</p>
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</dd></dl>
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<h2>Providers<a class="headerlink" href="#providers" title="Permalink to this headline">¶</a></h2>
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.one_body_dm_mo_alpha_one_det">
|
||
|
|
<code class="descname">one_body_dm_mo_alpha_one_det</code><a class="headerlink" href="#c.one_body_dm_mo_alpha_one_det" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">density_for_dft/density_for_dft.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">one_body_dm_mo_alpha_one_det</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">N_states</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">one_body_dm_mo_beta_one_det</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">N_states</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>One body density matrix on the <abbr title="Molecular Orbital">MO</abbr> basis for a single determinant</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>
|
||
|
|
</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><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
<p>Needed by:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo_alpha_for_dft" title="one_e_dm_mo_alpha_for_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha_for_dft</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo_beta_for_dft" title="one_e_dm_mo_beta_for_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_beta_for_dft</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.one_body_dm_mo_beta_one_det">
|
||
|
|
<code class="descname">one_body_dm_mo_beta_one_det</code><a class="headerlink" href="#c.one_body_dm_mo_beta_one_det" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">density_for_dft/density_for_dft.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">one_body_dm_mo_alpha_one_det</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">N_states</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">one_body_dm_mo_beta_one_det</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">N_states</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>One body density matrix on the <abbr title="Molecular Orbital">MO</abbr> basis for a single determinant</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>
|
||
|
|
</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><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
<p>Needed by:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo_alpha_for_dft" title="one_e_dm_mo_alpha_for_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha_for_dft</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo_beta_for_dft" title="one_e_dm_mo_beta_for_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_beta_for_dft</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.one_e_dm_alpha_ao_for_dft">
|
||
|
|
<code class="descname">one_e_dm_alpha_ao_for_dft</code><a class="headerlink" href="#c.one_e_dm_alpha_ao_for_dft" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">density_for_dft/density_for_dft.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">one_e_dm_alpha_ao_for_dft</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">N_states</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">one_e_dm_beta_ao_for_dft</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">N_states</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>one body density matrix on the AO basis based on one_e_dm_mo_alpha_for_dft</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="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>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo_alpha_for_dft" title="one_e_dm_mo_alpha_for_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha_for_dft</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo_beta_for_dft" title="one_e_dm_mo_beta_for_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_beta_for_dft</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="dft_utils_in_r.html#c.one_e_dm_alpha_at_r" title="one_e_dm_alpha_at_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_alpha_at_r</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.one_e_dm_alpha_in_r" title="one_e_dm_alpha_in_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_alpha_in_r</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.one_e_dm_and_grad_alpha_in_r" title="one_e_dm_and_grad_alpha_in_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_and_grad_alpha_in_r</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.one_e_dm_average_mo_for_dft">
|
||
|
|
<code class="descname">one_e_dm_average_mo_for_dft</code><a class="headerlink" href="#c.one_e_dm_average_mo_for_dft" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">density_for_dft/density_for_dft.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">one_e_dm_average_mo_for_dft</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>Needs:</p>
|
||
|
|
<table class="hlist"><tr><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><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo_for_dft" title="one_e_dm_mo_for_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_for_dft</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="determinants.html#c.state_average_weight" title="state_average_weight"><code class="xref c c-data docutils literal notranslate"><span class="pre">state_average_weight</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="dft_utils_one_e.html#c.short_range_hartree_operator" title="short_range_hartree_operator"><code class="xref c c-data docutils literal notranslate"><span class="pre">short_range_hartree_operator</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_dm_beta_ao_for_dft">
|
||
|
|
<code class="descname">one_e_dm_beta_ao_for_dft</code><a class="headerlink" href="#c.one_e_dm_beta_ao_for_dft" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">density_for_dft/density_for_dft.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">one_e_dm_alpha_ao_for_dft</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">N_states</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">one_e_dm_beta_ao_for_dft</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">N_states</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>one body density matrix on the AO basis based on one_e_dm_mo_alpha_for_dft</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="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>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo_alpha_for_dft" title="one_e_dm_mo_alpha_for_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha_for_dft</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo_beta_for_dft" title="one_e_dm_mo_beta_for_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_beta_for_dft</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="dft_utils_in_r.html#c.one_e_dm_alpha_at_r" title="one_e_dm_alpha_at_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_alpha_at_r</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.one_e_dm_alpha_in_r" title="one_e_dm_alpha_in_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_alpha_in_r</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.one_e_dm_and_grad_alpha_in_r" title="one_e_dm_and_grad_alpha_in_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_and_grad_alpha_in_r</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.one_e_dm_mo_alpha_for_dft">
|
||
|
|
<code class="descname">one_e_dm_mo_alpha_for_dft</code><a class="headerlink" href="#c.one_e_dm_mo_alpha_for_dft" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">density_for_dft/density_for_dft.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">one_e_dm_mo_alpha_for_dft</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">N_states</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>density matrix for alpha electrons in the MO basis used for all DFT calculations based on the density</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">damping_for_rs_dft</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">data_one_e_dm_alpha_mo</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">density_for_dft</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>
|
||
|
|
<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">n_states</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.one_body_dm_mo_alpha_one_det" title="one_body_dm_mo_alpha_one_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_body_dm_mo_alpha_one_det</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="determinants.html#c.one_e_dm_mo_alpha" title="one_e_dm_mo_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_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="#c.one_e_dm_alpha_ao_for_dft" title="one_e_dm_alpha_ao_for_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_alpha_ao_for_dft</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo_for_dft" title="one_e_dm_mo_for_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_for_dft</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.psi_dft_energy_kinetic" title="psi_dft_energy_kinetic"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_dft_energy_kinetic</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.trace_v_xc" title="trace_v_xc"><code class="xref c c-data docutils literal notranslate"><span class="pre">trace_v_xc</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.one_e_dm_mo_beta_for_dft">
|
||
|
|
<code class="descname">one_e_dm_mo_beta_for_dft</code><a class="headerlink" href="#c.one_e_dm_mo_beta_for_dft" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">density_for_dft/density_for_dft.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">one_e_dm_mo_beta_for_dft</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">N_states</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>density matrix for beta electrons in the MO basis used for all DFT calculations based on the density</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">damping_for_rs_dft</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">data_one_e_dm_beta_mo</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">density_for_dft</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>
|
||
|
|
<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">n_states</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.one_body_dm_mo_alpha_one_det" title="one_body_dm_mo_alpha_one_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_body_dm_mo_alpha_one_det</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="determinants.html#c.one_e_dm_mo_alpha" title="one_e_dm_mo_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_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="#c.one_e_dm_alpha_ao_for_dft" title="one_e_dm_alpha_ao_for_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_alpha_ao_for_dft</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo_for_dft" title="one_e_dm_mo_for_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_for_dft</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.psi_dft_energy_kinetic" title="psi_dft_energy_kinetic"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_dft_energy_kinetic</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.trace_v_xc" title="trace_v_xc"><code class="xref c c-data docutils literal notranslate"><span class="pre">trace_v_xc</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.one_e_dm_mo_for_dft">
|
||
|
|
<code class="descname">one_e_dm_mo_for_dft</code><a class="headerlink" href="#c.one_e_dm_mo_for_dft" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">density_for_dft/density_for_dft.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">one_e_dm_mo_for_dft</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">N_states</span><span class="p">)</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_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">n_states</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo_alpha_for_dft" title="one_e_dm_mo_alpha_for_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha_for_dft</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo_beta_for_dft" title="one_e_dm_mo_beta_for_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_beta_for_dft</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.one_e_dm_average_mo_for_dft" title="one_e_dm_average_mo_for_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_average_mo_for_dft</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.short_range_hartree_operator" title="short_range_hartree_operator"><code class="xref c c-data docutils literal notranslate"><span class="pre">short_range_hartree_operator</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
</div>
|
||
|
|
</div>
|
||
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|
||
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<p>
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