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<div class="section" id="dft-utils-one-e">
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<span id="module-dft-utils-one-e"></span><h1>dft_utils_one_e<a class="headerlink" href="#dft-utils-one-e" title="Permalink to this headline">¶</a></h1>
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<p>This module contains all the one-body related quantities needed to perform DFT or RS-DFT calculations.
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Therefore, it contains most of the properties which depends on the one-body density and density matrix.</p>
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<p>The most important files and variables are:</p>
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<ul class="simple">
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<li>The general <em>providers</em> for the x/c energies in <code class="file docutils literal notranslate"><span class="pre">e_xc_general.irp.f</span></code></li>
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<li>The general <em>providers</em> for the x/c potentials in <code class="file docutils literal notranslate"><span class="pre">pot_general.irp.f</span></code></li>
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<li>The short-range hartree operator and all related quantities in <code class="file docutils literal notranslate"><span class="pre">sr_coulomb.irp.f</span></code></li>
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</ul>
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<p>These <em>providers</em> will be used in many DFT-related programs, such as <code class="file docutils literal notranslate"><span class="pre">ks_scf.irp.f</span></code> or <code class="file docutils literal notranslate"><span class="pre">rs_ks_scf.irp.f</span></code>.
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It is also needed to compute the effective one-body operator needed in multi-determinant RS-DFT (see plugins by eginer).</p>
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<p>Some other interesting quantities:</p>
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<ul class="simple">
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<li>The LDA and PBE <em>providers</em> for the x/c energies in <code class="file docutils literal notranslate"><span class="pre">e_xc.irp.f</span></code> and <code class="file docutils literal notranslate"><span class="pre">sr_exc.irp.f</span></code></li>
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<li>The LDA and PBE <em>providers</em> for the x/c potentials on the AO basis in <code class="file docutils literal notranslate"><span class="pre">pot_ao.irp.f</span></code> and <code class="file docutils literal notranslate"><span class="pre">sr_pot_ao.irp.f</span></code></li>
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<li>The <span class="math notranslate nohighlight">\(h_{core}\)</span> energy computed directly with the one-body density matrix in <code class="file docutils literal notranslate"><span class="pre">one_e_energy_dft.irp.f</span></code></li>
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<li>LDA and PBE short-range functionals <em>subroutines</em> in <code class="file docutils literal notranslate"><span class="pre">exc_sr_lda.irp.f</span></code> and <code class="file docutils literal notranslate"><span class="pre">exc_sr_pbe.irp.f</span></code></li>
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</ul>
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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_effective_one_e_potential">
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<code class="descname">ao_effective_one_e_potential</code><a class="headerlink" href="#c.ao_effective_one_e_potential" title="Permalink to this definition">¶</a></dt>
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<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/effective_pot.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_effective_one_e_potential</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>
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<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_effective_one_e_potential_without_kin</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>
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</pre></div>
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</div>
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<p>ao_effective_one_e_potential(i,j) = <span class="math notranslate nohighlight">\(\rangle i_{AO}| v_{H}^{sr} |j_{AO}\rangle + \rangle i_{AO}| h_{core} |j_{AO}\rangle + \rangle i_{AO}|v_{xc} |j_{AO}\rangle\)</span></p>
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<p>Needs:</p>
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<table class="hlist"><tr><td><ul class="simple">
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
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<li><a class="reference internal" href="#c.effective_one_e_potential" title="effective_one_e_potential"><code class="xref c c-data docutils literal notranslate"><span class="pre">effective_one_e_potential</span></code></a></li>
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</ul>
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</td><td><ul class="simple">
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<li><a class="reference internal" href="mo_basis.html#c.mo_coef" title="mo_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef</span></code></a></li>
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<li><a class="reference internal" href="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>
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</ul>
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</td><td><ul class="simple">
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
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</ul>
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</td></tr></table>
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</dd></dl>
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<dl class="var">
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<dt id="c.ao_effective_one_e_potential_without_kin">
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<code class="descname">ao_effective_one_e_potential_without_kin</code><a class="headerlink" href="#c.ao_effective_one_e_potential_without_kin" title="Permalink to this definition">¶</a></dt>
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<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/effective_pot.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_effective_one_e_potential</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>
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<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_effective_one_e_potential_without_kin</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>
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</pre></div>
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</div>
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<p>ao_effective_one_e_potential(i,j) = <span class="math notranslate nohighlight">\(\rangle i_{AO}| v_{H}^{sr} |j_{AO}\rangle + \rangle i_{AO}| h_{core} |j_{AO}\rangle + \rangle i_{AO}|v_{xc} |j_{AO}\rangle\)</span></p>
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<p>Needs:</p>
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<table class="hlist"><tr><td><ul class="simple">
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
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<li><a class="reference internal" href="#c.effective_one_e_potential" title="effective_one_e_potential"><code class="xref c c-data docutils literal notranslate"><span class="pre">effective_one_e_potential</span></code></a></li>
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</ul>
|
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</td><td><ul class="simple">
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<li><a class="reference internal" href="mo_basis.html#c.mo_coef" title="mo_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef</span></code></a></li>
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<li><a class="reference internal" href="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>
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</ul>
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</td><td><ul class="simple">
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
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</ul>
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</td></tr></table>
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</dd></dl>
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<dl class="var">
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<dt id="c.aos_dsr_vc_alpha_pbe_w">
|
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<code class="descname">aos_dsr_vc_alpha_pbe_w</code><a class="headerlink" href="#c.aos_dsr_vc_alpha_pbe_w" title="Permalink to this definition">¶</a></dt>
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<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/sr_pot_ao.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">aos_sr_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
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|
<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">aos_sr_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
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|
<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">aos_sr_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
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|
<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">aos_sr_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
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<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">aos_dsr_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
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|
<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">aos_dsr_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
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|
<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">aos_dsr_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
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|
<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">aos_dsr_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
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<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">grad_aos_dsr_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
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<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">grad_aos_dsr_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
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<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">grad_aos_dsr_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
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|
<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">grad_aos_dsr_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
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</pre></div>
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</div>
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<p>aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)</p>
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<p>Needs:</p>
|
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<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>
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<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_grad_in_r_array" title="aos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_grad_in_r_array</span></code></a></li>
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<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">correlation_functional</span></code></li>
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</ul>
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</td><td><ul class="simple">
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">exchange_functional</span></code></li>
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<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
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<li><a class="reference internal" href="#c.mu_erf_dft" title="mu_erf_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">mu_erf_dft</span></code></a></li>
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</ul>
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</td><td><ul class="simple">
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<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
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<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>
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</ul>
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</td></tr></table>
|
|
<p>Needed by:</p>
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|
<table class="hlist"><tr><td><ul class="simple">
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|
<li><a class="reference internal" href="#c.potential_sr_x_alpha_ao_pbe" title="potential_sr_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_x_alpha_ao_pbe</span></code></a></li>
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</ul>
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</td><td><ul class="simple">
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</ul>
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</td><td><ul class="simple">
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</ul>
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</td></tr></table>
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</dd></dl>
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|
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<dl class="var">
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<dt id="c.aos_dsr_vc_beta_pbe_w">
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<code class="descname">aos_dsr_vc_beta_pbe_w</code><a class="headerlink" href="#c.aos_dsr_vc_beta_pbe_w" title="Permalink to this definition">¶</a></dt>
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<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/sr_pot_ao.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">aos_sr_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_sr_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_sr_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_sr_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_dsr_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dsr_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dsr_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dsr_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dsr_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dsr_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dsr_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dsr_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)</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="dft_utils_in_r.html#c.aos_grad_in_r_array" title="aos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_grad_in_r_array</span></code></a></li>
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|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">correlation_functional</span></code></li>
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</ul>
|
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</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">exchange_functional</span></code></li>
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|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
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<li><a class="reference internal" href="#c.mu_erf_dft" title="mu_erf_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">mu_erf_dft</span></code></a></li>
|
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</ul>
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</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|
<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>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_sr_x_alpha_ao_pbe" title="potential_sr_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_x_alpha_ao_pbe</span></code></a></li>
|
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</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
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</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.aos_dsr_vx_alpha_pbe_w">
|
|
<code class="descname">aos_dsr_vx_alpha_pbe_w</code><a class="headerlink" href="#c.aos_dsr_vx_alpha_pbe_w" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/sr_pot_ao.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">aos_sr_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_sr_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_sr_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_sr_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_dsr_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dsr_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dsr_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dsr_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dsr_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
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|
<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">grad_aos_dsr_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
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|
<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">grad_aos_dsr_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
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|
<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">grad_aos_dsr_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
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</pre></div>
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</div>
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<p>aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)</p>
|
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<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>
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<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_grad_in_r_array" title="aos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_grad_in_r_array</span></code></a></li>
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|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">correlation_functional</span></code></li>
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</ul>
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</td><td><ul class="simple">
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">exchange_functional</span></code></li>
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<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
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<li><a class="reference internal" href="#c.mu_erf_dft" title="mu_erf_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">mu_erf_dft</span></code></a></li>
|
|
</ul>
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</td><td><ul class="simple">
|
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<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
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|
<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>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_sr_x_alpha_ao_pbe" title="potential_sr_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_x_alpha_ao_pbe</span></code></a></li>
|
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</ul>
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</td><td><ul class="simple">
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|
</ul>
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</td><td><ul class="simple">
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</ul>
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</td></tr></table>
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</dd></dl>
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<dl class="var">
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<dt id="c.aos_dsr_vx_beta_pbe_w">
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<code class="descname">aos_dsr_vx_beta_pbe_w</code><a class="headerlink" href="#c.aos_dsr_vx_beta_pbe_w" title="Permalink to this definition">¶</a></dt>
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<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/sr_pot_ao.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">aos_sr_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_sr_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_sr_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_sr_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_dsr_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dsr_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dsr_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dsr_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dsr_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dsr_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dsr_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dsr_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
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</pre></div>
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</div>
|
|
<p>aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)</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="dft_utils_in_r.html#c.aos_grad_in_r_array" title="aos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_grad_in_r_array</span></code></a></li>
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
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|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">correlation_functional</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">exchange_functional</span></code></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.mu_erf_dft" title="mu_erf_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">mu_erf_dft</span></code></a></li>
|
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</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|
<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>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_sr_x_alpha_ao_pbe" title="potential_sr_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_x_alpha_ao_pbe</span></code></a></li>
|
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</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
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</td></tr></table>
|
|
</dd></dl>
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|
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|
<dl class="var">
|
|
<dt id="c.aos_dvc_alpha_pbe_w">
|
|
<code class="descname">aos_dvc_alpha_pbe_w</code><a class="headerlink" href="#c.aos_dvc_alpha_pbe_w" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/pot_ao.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">aos_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_dvc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dvc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dvx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dvx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)</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="dft_utils_in_r.html#c.aos_grad_in_r_array" title="aos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_grad_in_r_array</span></code></a></li>
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></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>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">exchange_functional</span></code></li>
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|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
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</ul>
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</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
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<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>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_x_alpha_ao_pbe" title="potential_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_ao_pbe</span></code></a></li>
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</ul>
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</td><td><ul class="simple">
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|
</ul>
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</td><td><ul class="simple">
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</ul>
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</td></tr></table>
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</dd></dl>
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|
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<dl class="var">
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<dt id="c.aos_dvc_beta_pbe_w">
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|
<code class="descname">aos_dvc_beta_pbe_w</code><a class="headerlink" href="#c.aos_dvc_beta_pbe_w" title="Permalink to this definition">¶</a></dt>
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<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/pot_ao.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">aos_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
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|
<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">aos_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
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|
<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">aos_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
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|
<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">aos_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
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|
<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">aos_dvc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
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|
<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">aos_dvc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
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|
<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">aos_dvx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dvx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)</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="dft_utils_in_r.html#c.aos_grad_in_r_array" title="aos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_grad_in_r_array</span></code></a></li>
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></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>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">exchange_functional</span></code></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|
<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>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_x_alpha_ao_pbe" title="potential_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_ao_pbe</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.aos_dvx_alpha_pbe_w">
|
|
<code class="descname">aos_dvx_alpha_pbe_w</code><a class="headerlink" href="#c.aos_dvx_alpha_pbe_w" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/pot_ao.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">aos_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_dvc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dvc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dvx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dvx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)</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="dft_utils_in_r.html#c.aos_grad_in_r_array" title="aos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_grad_in_r_array</span></code></a></li>
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></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>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">exchange_functional</span></code></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|
<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>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_x_alpha_ao_pbe" title="potential_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_ao_pbe</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.aos_dvx_beta_pbe_w">
|
|
<code class="descname">aos_dvx_beta_pbe_w</code><a class="headerlink" href="#c.aos_dvx_beta_pbe_w" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/pot_ao.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">aos_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_dvc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dvc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dvx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dvx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)</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="dft_utils_in_r.html#c.aos_grad_in_r_array" title="aos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_grad_in_r_array</span></code></a></li>
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></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>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">exchange_functional</span></code></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|
<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>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_x_alpha_ao_pbe" title="potential_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_ao_pbe</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.aos_sr_vc_alpha_lda_w">
|
|
<code class="descname">aos_sr_vc_alpha_lda_w</code><a class="headerlink" href="#c.aos_sr_vc_alpha_lda_w" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/sr_pot_ao.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">aos_sr_vc_alpha_lda_w</span> <span class="p">(</span><span class="n">n_points_final_grid</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">aos_sr_vc_beta_lda_w</span> <span class="p">(</span><span class="n">n_points_final_grid</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">aos_sr_vx_alpha_lda_w</span> <span class="p">(</span><span class="n">n_points_final_grid</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">aos_sr_vx_beta_lda_w</span> <span class="p">(</span><span class="n">n_points_final_grid</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>aos_sr_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (sr_v^x_alpha(r_j) + sr_v^c_alpha(r_j)) * W(r_j)</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="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mu_erf_dft" title="mu_erf_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">mu_erf_dft</span></code></a></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</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>
|
|
<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></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_sr_c_alpha_ao_lda" title="potential_sr_c_alpha_ao_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_c_alpha_ao_lda</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_sr_x_alpha_ao_lda" title="potential_sr_x_alpha_ao_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_x_alpha_ao_lda</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.aos_sr_vc_alpha_pbe_w">
|
|
<code class="descname">aos_sr_vc_alpha_pbe_w</code><a class="headerlink" href="#c.aos_sr_vc_alpha_pbe_w" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/sr_pot_ao.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">aos_sr_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_sr_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_sr_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_sr_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_dsr_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dsr_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dsr_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dsr_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dsr_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dsr_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dsr_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dsr_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)</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="dft_utils_in_r.html#c.aos_grad_in_r_array" title="aos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_grad_in_r_array</span></code></a></li>
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">correlation_functional</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">exchange_functional</span></code></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.mu_erf_dft" title="mu_erf_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">mu_erf_dft</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|
<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>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_sr_x_alpha_ao_pbe" title="potential_sr_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_x_alpha_ao_pbe</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.aos_sr_vc_beta_lda_w">
|
|
<code class="descname">aos_sr_vc_beta_lda_w</code><a class="headerlink" href="#c.aos_sr_vc_beta_lda_w" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/sr_pot_ao.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">aos_sr_vc_alpha_lda_w</span> <span class="p">(</span><span class="n">n_points_final_grid</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">aos_sr_vc_beta_lda_w</span> <span class="p">(</span><span class="n">n_points_final_grid</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">aos_sr_vx_alpha_lda_w</span> <span class="p">(</span><span class="n">n_points_final_grid</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">aos_sr_vx_beta_lda_w</span> <span class="p">(</span><span class="n">n_points_final_grid</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>aos_sr_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (sr_v^x_alpha(r_j) + sr_v^c_alpha(r_j)) * W(r_j)</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="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
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|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mu_erf_dft" title="mu_erf_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">mu_erf_dft</span></code></a></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|
<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></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_sr_c_alpha_ao_lda" title="potential_sr_c_alpha_ao_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_c_alpha_ao_lda</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_sr_x_alpha_ao_lda" title="potential_sr_x_alpha_ao_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_x_alpha_ao_lda</span></code></a></li>
|
|
</ul>
|
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</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
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|
</dd></dl>
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|
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|
<dl class="var">
|
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<dt id="c.aos_sr_vc_beta_pbe_w">
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<code class="descname">aos_sr_vc_beta_pbe_w</code><a class="headerlink" href="#c.aos_sr_vc_beta_pbe_w" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/sr_pot_ao.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">aos_sr_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_sr_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_sr_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_sr_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_dsr_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dsr_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dsr_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dsr_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dsr_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dsr_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dsr_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dsr_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)</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="dft_utils_in_r.html#c.aos_grad_in_r_array" title="aos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_grad_in_r_array</span></code></a></li>
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">correlation_functional</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">exchange_functional</span></code></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.mu_erf_dft" title="mu_erf_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">mu_erf_dft</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|
<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>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_sr_x_alpha_ao_pbe" title="potential_sr_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_x_alpha_ao_pbe</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.aos_sr_vx_alpha_lda_w">
|
|
<code class="descname">aos_sr_vx_alpha_lda_w</code><a class="headerlink" href="#c.aos_sr_vx_alpha_lda_w" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/sr_pot_ao.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">aos_sr_vc_alpha_lda_w</span> <span class="p">(</span><span class="n">n_points_final_grid</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">aos_sr_vc_beta_lda_w</span> <span class="p">(</span><span class="n">n_points_final_grid</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">aos_sr_vx_alpha_lda_w</span> <span class="p">(</span><span class="n">n_points_final_grid</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">aos_sr_vx_beta_lda_w</span> <span class="p">(</span><span class="n">n_points_final_grid</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>aos_sr_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (sr_v^x_alpha(r_j) + sr_v^c_alpha(r_j)) * W(r_j)</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="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mu_erf_dft" title="mu_erf_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">mu_erf_dft</span></code></a></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</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>
|
|
<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></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_sr_c_alpha_ao_lda" title="potential_sr_c_alpha_ao_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_c_alpha_ao_lda</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_sr_x_alpha_ao_lda" title="potential_sr_x_alpha_ao_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_x_alpha_ao_lda</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.aos_sr_vx_alpha_pbe_w">
|
|
<code class="descname">aos_sr_vx_alpha_pbe_w</code><a class="headerlink" href="#c.aos_sr_vx_alpha_pbe_w" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/sr_pot_ao.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">aos_sr_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_sr_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_sr_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_sr_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_dsr_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dsr_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dsr_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dsr_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dsr_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dsr_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dsr_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dsr_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)</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="dft_utils_in_r.html#c.aos_grad_in_r_array" title="aos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_grad_in_r_array</span></code></a></li>
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">correlation_functional</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">exchange_functional</span></code></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.mu_erf_dft" title="mu_erf_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">mu_erf_dft</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|
<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>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_sr_x_alpha_ao_pbe" title="potential_sr_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_x_alpha_ao_pbe</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.aos_sr_vx_beta_lda_w">
|
|
<code class="descname">aos_sr_vx_beta_lda_w</code><a class="headerlink" href="#c.aos_sr_vx_beta_lda_w" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/sr_pot_ao.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">aos_sr_vc_alpha_lda_w</span> <span class="p">(</span><span class="n">n_points_final_grid</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">aos_sr_vc_beta_lda_w</span> <span class="p">(</span><span class="n">n_points_final_grid</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">aos_sr_vx_alpha_lda_w</span> <span class="p">(</span><span class="n">n_points_final_grid</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">aos_sr_vx_beta_lda_w</span> <span class="p">(</span><span class="n">n_points_final_grid</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>aos_sr_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (sr_v^x_alpha(r_j) + sr_v^c_alpha(r_j)) * W(r_j)</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="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mu_erf_dft" title="mu_erf_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">mu_erf_dft</span></code></a></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</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>
|
|
<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></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_sr_c_alpha_ao_lda" title="potential_sr_c_alpha_ao_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_c_alpha_ao_lda</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_sr_x_alpha_ao_lda" title="potential_sr_x_alpha_ao_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_x_alpha_ao_lda</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.aos_sr_vx_beta_pbe_w">
|
|
<code class="descname">aos_sr_vx_beta_pbe_w</code><a class="headerlink" href="#c.aos_sr_vx_beta_pbe_w" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/sr_pot_ao.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">aos_sr_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_sr_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_sr_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_sr_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_dsr_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dsr_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dsr_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dsr_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dsr_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dsr_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dsr_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dsr_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)</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="dft_utils_in_r.html#c.aos_grad_in_r_array" title="aos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_grad_in_r_array</span></code></a></li>
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">correlation_functional</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">exchange_functional</span></code></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.mu_erf_dft" title="mu_erf_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">mu_erf_dft</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|
<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>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_sr_x_alpha_ao_pbe" title="potential_sr_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_x_alpha_ao_pbe</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.aos_vc_alpha_lda_w">
|
|
<code class="descname">aos_vc_alpha_lda_w</code><a class="headerlink" href="#c.aos_vc_alpha_lda_w" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/pot_ao.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">aos_vc_alpha_lda_w</span> <span class="p">(</span><span class="n">n_points_final_grid</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">aos_vc_beta_lda_w</span> <span class="p">(</span><span class="n">n_points_final_grid</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">aos_vx_alpha_lda_w</span> <span class="p">(</span><span class="n">n_points_final_grid</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">aos_vx_beta_lda_w</span> <span class="p">(</span><span class="n">n_points_final_grid</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>aos_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)</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="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
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<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|
<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></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_x_alpha_ao_lda" title="potential_x_alpha_ao_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_ao_lda</span></code></a></li>
|
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</ul>
|
|
</td><td><ul class="simple">
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|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
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|
</td></tr></table>
|
|
</dd></dl>
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|
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<dl class="var">
|
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<dt id="c.aos_vc_alpha_pbe_w">
|
|
<code class="descname">aos_vc_alpha_pbe_w</code><a class="headerlink" href="#c.aos_vc_alpha_pbe_w" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/pot_ao.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">aos_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_dvc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
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|
<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">aos_dvc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dvx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dvx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
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|
</pre></div>
|
|
</div>
|
|
<p>aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)</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="dft_utils_in_r.html#c.aos_grad_in_r_array" title="aos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_grad_in_r_array</span></code></a></li>
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></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>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">exchange_functional</span></code></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|
<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>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_x_alpha_ao_pbe" title="potential_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_ao_pbe</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.aos_vc_beta_lda_w">
|
|
<code class="descname">aos_vc_beta_lda_w</code><a class="headerlink" href="#c.aos_vc_beta_lda_w" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/pot_ao.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">aos_vc_alpha_lda_w</span> <span class="p">(</span><span class="n">n_points_final_grid</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">aos_vc_beta_lda_w</span> <span class="p">(</span><span class="n">n_points_final_grid</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">aos_vx_alpha_lda_w</span> <span class="p">(</span><span class="n">n_points_final_grid</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">aos_vx_beta_lda_w</span> <span class="p">(</span><span class="n">n_points_final_grid</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>aos_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)</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="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
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<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</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>
|
|
<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></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_x_alpha_ao_lda" title="potential_x_alpha_ao_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_ao_lda</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.aos_vc_beta_pbe_w">
|
|
<code class="descname">aos_vc_beta_pbe_w</code><a class="headerlink" href="#c.aos_vc_beta_pbe_w" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/pot_ao.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">aos_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_dvc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dvc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dvx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dvx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)</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="dft_utils_in_r.html#c.aos_grad_in_r_array" title="aos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_grad_in_r_array</span></code></a></li>
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></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>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">exchange_functional</span></code></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|
<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>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_x_alpha_ao_pbe" title="potential_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_ao_pbe</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.aos_vx_alpha_lda_w">
|
|
<code class="descname">aos_vx_alpha_lda_w</code><a class="headerlink" href="#c.aos_vx_alpha_lda_w" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/pot_ao.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">aos_vc_alpha_lda_w</span> <span class="p">(</span><span class="n">n_points_final_grid</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">aos_vc_beta_lda_w</span> <span class="p">(</span><span class="n">n_points_final_grid</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">aos_vx_alpha_lda_w</span> <span class="p">(</span><span class="n">n_points_final_grid</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">aos_vx_beta_lda_w</span> <span class="p">(</span><span class="n">n_points_final_grid</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>
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</pre></div>
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</div>
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<p>aos_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)</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>
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|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
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<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
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<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
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</ul>
|
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</td><td><ul class="simple">
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|
<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></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_x_alpha_ao_lda" title="potential_x_alpha_ao_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_ao_lda</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.aos_vx_alpha_pbe_w">
|
|
<code class="descname">aos_vx_alpha_pbe_w</code><a class="headerlink" href="#c.aos_vx_alpha_pbe_w" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/pot_ao.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">aos_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_dvc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dvc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dvx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dvx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)</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="dft_utils_in_r.html#c.aos_grad_in_r_array" title="aos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_grad_in_r_array</span></code></a></li>
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></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>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">exchange_functional</span></code></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|
<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>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_x_alpha_ao_pbe" title="potential_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_ao_pbe</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.aos_vx_beta_lda_w">
|
|
<code class="descname">aos_vx_beta_lda_w</code><a class="headerlink" href="#c.aos_vx_beta_lda_w" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/pot_ao.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">aos_vc_alpha_lda_w</span> <span class="p">(</span><span class="n">n_points_final_grid</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">aos_vc_beta_lda_w</span> <span class="p">(</span><span class="n">n_points_final_grid</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">aos_vx_alpha_lda_w</span> <span class="p">(</span><span class="n">n_points_final_grid</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">aos_vx_beta_lda_w</span> <span class="p">(</span><span class="n">n_points_final_grid</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>aos_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)</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="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</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>
|
|
<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></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_x_alpha_ao_lda" title="potential_x_alpha_ao_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_ao_lda</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.aos_vx_beta_pbe_w">
|
|
<code class="descname">aos_vx_beta_pbe_w</code><a class="headerlink" href="#c.aos_vx_beta_pbe_w" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/pot_ao.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">aos_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_dvc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dvc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dvx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dvx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)</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="dft_utils_in_r.html#c.aos_grad_in_r_array" title="aos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_grad_in_r_array</span></code></a></li>
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></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>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">exchange_functional</span></code></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|
<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>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_x_alpha_ao_pbe" title="potential_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_ao_pbe</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.effective_one_e_potential">
|
|
<code class="descname">effective_one_e_potential</code><a class="headerlink" href="#c.effective_one_e_potential" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/effective_pot.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">effective_one_e_potential</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">effective_one_e_potential_without_kin</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>Effective_one_e_potential(i,j) = <span class="math notranslate nohighlight">\(\rangle i_{MO}| v_{H}^{sr} |j_{MO}\rangle + \rangle i_{MO}| h_{core} |j_{MO}\rangle + \rangle i_{MO}|v_{xc} |j_{MO}\rangle\)</span></p>
|
|
<p>on the <abbr title="Molecular Orbital">MO</abbr> basis
|
|
Taking the expectation value does not provide any energy, but
|
|
effective_one_e_potential(i,j) is the potential coupling DFT and WFT part to
|
|
be used in any WFT calculation.</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_integrals_n_e" title="mo_integrals_n_e"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_n_e</span></code></a></li>
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_kinetic_integrals" title="mo_kinetic_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_kinetic_integrals</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.potential_x_alpha_mo" title="potential_x_alpha_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_mo</span></code></a></li>
|
|
<li><a class="reference internal" href="#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></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_effective_one_e_potential" title="ao_effective_one_e_potential"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_effective_one_e_potential</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.effective_one_e_potential_without_kin">
|
|
<code class="descname">effective_one_e_potential_without_kin</code><a class="headerlink" href="#c.effective_one_e_potential_without_kin" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/effective_pot.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">effective_one_e_potential</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">effective_one_e_potential_without_kin</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>Effective_one_e_potential(i,j) = <span class="math notranslate nohighlight">\(\rangle i_{MO}| v_{H}^{sr} |j_{MO}\rangle + \rangle i_{MO}| h_{core} |j_{MO}\rangle + \rangle i_{MO}|v_{xc} |j_{MO}\rangle\)</span></p>
|
|
<p>on the <abbr title="Molecular Orbital">MO</abbr> basis
|
|
Taking the expectation value does not provide any energy, but
|
|
effective_one_e_potential(i,j) is the potential coupling DFT and WFT part to
|
|
be used in any WFT calculation.</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_integrals_n_e" title="mo_integrals_n_e"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_n_e</span></code></a></li>
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_kinetic_integrals" title="mo_kinetic_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_kinetic_integrals</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.potential_x_alpha_mo" title="potential_x_alpha_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_mo</span></code></a></li>
|
|
<li><a class="reference internal" href="#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></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_effective_one_e_potential" title="ao_effective_one_e_potential"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_effective_one_e_potential</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.energy_c">
|
|
<code class="descname">energy_c</code><a class="headerlink" href="#c.energy_c" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/e_xc_general.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">energy_x</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">energy_c</span> <span class="p">(</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>correlation and exchange energies general providers.</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">correlation_functional</span></code></li>
|
|
<li><a class="reference internal" href="#c.energy_sr_x_lda" title="energy_sr_x_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_sr_x_lda</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.energy_sr_x_pbe" title="energy_sr_x_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_sr_x_pbe</span></code></a></li>
|
|
<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">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="kohn_sham_rs.html#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>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="kohn_sham_rs.html#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>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.shifting_constant" title="shifting_constant"><code class="xref c c-data docutils literal notranslate"><span class="pre">shifting_constant</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.energy_c_lda">
|
|
<code class="descname">energy_c_lda</code><a class="headerlink" href="#c.energy_c_lda" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/e_xc.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">energy_x_lda</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">energy_c_lda</span> <span class="p">(</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>exchange/correlation energy with the short range LDA functional</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</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><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></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.energy_c_pbe">
|
|
<code class="descname">energy_c_pbe</code><a class="headerlink" href="#c.energy_c_pbe" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/e_xc.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">energy_x_pbe</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">energy_c_pbe</span> <span class="p">(</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>exchange/correlation energy with the short range PBE functional</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">correlation_functional</span></code></li>
|
|
<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><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</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>
|
|
<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.energy_sr_c_lda">
|
|
<code class="descname">energy_sr_c_lda</code><a class="headerlink" href="#c.energy_sr_c_lda" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/sr_exc.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">energy_sr_x_lda</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">energy_sr_c_lda</span> <span class="p">(</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>exchange/correlation energy with the short range LDA functional</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.mu_erf_dft" title="mu_erf_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">mu_erf_dft</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</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="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></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#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>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.energy_sr_c_pbe">
|
|
<code class="descname">energy_sr_c_pbe</code><a class="headerlink" href="#c.energy_sr_c_pbe" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/sr_exc.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">energy_sr_x_pbe</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">energy_sr_c_pbe</span> <span class="p">(</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>exchange/correlation energy with the short range PBE functional</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">correlation_functional</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">exchange_functional</span></code></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mu_erf_dft" title="mu_erf_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">mu_erf_dft</span></code></a></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</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>
|
|
<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>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#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>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.energy_sr_x_lda">
|
|
<code class="descname">energy_sr_x_lda</code><a class="headerlink" href="#c.energy_sr_x_lda" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/sr_exc.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">energy_sr_x_lda</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">energy_sr_c_lda</span> <span class="p">(</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>exchange/correlation energy with the short range LDA functional</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.mu_erf_dft" title="mu_erf_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">mu_erf_dft</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</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="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></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#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>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.energy_sr_x_pbe">
|
|
<code class="descname">energy_sr_x_pbe</code><a class="headerlink" href="#c.energy_sr_x_pbe" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/sr_exc.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">energy_sr_x_pbe</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">energy_sr_c_pbe</span> <span class="p">(</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>exchange/correlation energy with the short range PBE functional</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">correlation_functional</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">exchange_functional</span></code></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mu_erf_dft" title="mu_erf_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">mu_erf_dft</span></code></a></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</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>
|
|
<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>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#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>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.energy_x">
|
|
<code class="descname">energy_x</code><a class="headerlink" href="#c.energy_x" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/e_xc_general.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">energy_x</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">energy_c</span> <span class="p">(</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>correlation and exchange energies general providers.</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">correlation_functional</span></code></li>
|
|
<li><a class="reference internal" href="#c.energy_sr_x_lda" title="energy_sr_x_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_sr_x_lda</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.energy_sr_x_pbe" title="energy_sr_x_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_sr_x_pbe</span></code></a></li>
|
|
<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">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="kohn_sham_rs.html#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>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="kohn_sham_rs.html#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>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.shifting_constant" title="shifting_constant"><code class="xref c c-data docutils literal notranslate"><span class="pre">shifting_constant</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.energy_x_lda">
|
|
<code class="descname">energy_x_lda</code><a class="headerlink" href="#c.energy_x_lda" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/e_xc.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">energy_x_lda</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">energy_c_lda</span> <span class="p">(</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>exchange/correlation energy with the short range LDA functional</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</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><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></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.energy_x_pbe">
|
|
<code class="descname">energy_x_pbe</code><a class="headerlink" href="#c.energy_x_pbe" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/e_xc.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">energy_x_pbe</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">energy_c_pbe</span> <span class="p">(</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>exchange/correlation energy with the short range PBE functional</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">correlation_functional</span></code></li>
|
|
<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><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</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>
|
|
<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="function">
|
|
<dt id="c.gga_sr_type_functionals:">
|
|
<code class="descname">gga_sr_type_functionals:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.gga_sr_type_functionals:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/utils.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">GGA_sr_type_functionals</span><span class="p">(</span><span class="n">r</span><span class="p">,</span><span class="n">rho_a</span><span class="p">,</span><span class="n">rho_b</span><span class="p">,</span><span class="n">grad_rho_a_2</span><span class="p">,</span><span class="n">grad_rho_b_2</span><span class="p">,</span><span class="n">grad_rho_a_b</span><span class="p">,</span> <span class="o">&</span>
|
|
<span class="n">ex</span><span class="p">,</span><span class="n">vx_rho_a</span><span class="p">,</span><span class="n">vx_rho_b</span><span class="p">,</span><span class="n">vx_grad_rho_a_2</span><span class="p">,</span><span class="n">vx_grad_rho_b_2</span><span class="p">,</span><span class="n">vx_grad_rho_a_b</span><span class="p">,</span> <span class="o">&</span>
|
|
<span class="n">ec</span><span class="p">,</span><span class="n">vc_rho_a</span><span class="p">,</span><span class="n">vc_rho_b</span><span class="p">,</span><span class="n">vc_grad_rho_a_2</span><span class="p">,</span><span class="n">vc_grad_rho_b_2</span><span class="p">,</span><span class="n">vc_grad_rho_a_b</span> <span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>routine that helps in building the x/c potentials on the AO basis for a GGA functional with a short-range interaction</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mu_erf_dft" title="mu_erf_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">mu_erf_dft</span></code></a></li>
|
|
<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">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.aos_sr_vc_alpha_pbe_w" title="aos_sr_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vc_alpha_pbe_w</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.energy_sr_x_pbe" title="energy_sr_x_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_sr_x_pbe</span></code></a></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">ec_pbe_sr()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ex_pbe_sr()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">grad_rho_ab_to_grad_rho_oc()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">rho_ab_to_rho_oc()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">v_grad_rho_oc_to_v_grad_rho_ab()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">v_rho_oc_to_v_rho_ab()</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.gga_type_functionals:">
|
|
<code class="descname">gga_type_functionals:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.gga_type_functionals:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/utils.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">GGA_type_functionals</span><span class="p">(</span><span class="n">r</span><span class="p">,</span><span class="n">rho_a</span><span class="p">,</span><span class="n">rho_b</span><span class="p">,</span><span class="n">grad_rho_a_2</span><span class="p">,</span><span class="n">grad_rho_b_2</span><span class="p">,</span><span class="n">grad_rho_a_b</span><span class="p">,</span> <span class="o">&</span>
|
|
<span class="n">ex</span><span class="p">,</span><span class="n">vx_rho_a</span><span class="p">,</span><span class="n">vx_rho_b</span><span class="p">,</span><span class="n">vx_grad_rho_a_2</span><span class="p">,</span><span class="n">vx_grad_rho_b_2</span><span class="p">,</span><span class="n">vx_grad_rho_a_b</span><span class="p">,</span> <span class="o">&</span>
|
|
<span class="n">ec</span><span class="p">,</span><span class="n">vc_rho_a</span><span class="p">,</span><span class="n">vc_rho_b</span><span class="p">,</span><span class="n">vc_grad_rho_a_2</span><span class="p">,</span><span class="n">vc_grad_rho_b_2</span><span class="p">,</span><span class="n">vc_grad_rho_a_b</span> <span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>routine that helps in building the x/c potentials on the AO basis for a GGA functional</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">n_states</span></code></li>
|
|
</ul>
|
|
</td><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></tr></table>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.aos_vc_alpha_pbe_w" title="aos_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vc_alpha_pbe_w</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.energy_x_pbe" title="energy_x_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_x_pbe</span></code></a></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">ec_pbe_sr()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ex_pbe_sr()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">grad_rho_ab_to_grad_rho_oc()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">rho_ab_to_rho_oc()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">v_grad_rho_oc_to_v_grad_rho_ab()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">v_rho_oc_to_v_rho_ab()</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.grad_aos_dsr_vc_alpha_pbe_w">
|
|
<code class="descname">grad_aos_dsr_vc_alpha_pbe_w</code><a class="headerlink" href="#c.grad_aos_dsr_vc_alpha_pbe_w" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/sr_pot_ao.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">aos_sr_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_sr_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_sr_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_sr_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_dsr_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dsr_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dsr_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dsr_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dsr_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dsr_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dsr_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dsr_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)</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="dft_utils_in_r.html#c.aos_grad_in_r_array" title="aos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_grad_in_r_array</span></code></a></li>
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">correlation_functional</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">exchange_functional</span></code></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.mu_erf_dft" title="mu_erf_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">mu_erf_dft</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|
<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>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_sr_x_alpha_ao_pbe" title="potential_sr_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_x_alpha_ao_pbe</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.grad_aos_dsr_vc_beta_pbe_w">
|
|
<code class="descname">grad_aos_dsr_vc_beta_pbe_w</code><a class="headerlink" href="#c.grad_aos_dsr_vc_beta_pbe_w" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/sr_pot_ao.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">aos_sr_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_sr_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_sr_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_sr_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_dsr_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dsr_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dsr_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dsr_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
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|
<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">grad_aos_dsr_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
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|
<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">grad_aos_dsr_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
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|
<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">grad_aos_dsr_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dsr_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
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</pre></div>
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</div>
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<p>aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)</p>
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<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>
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<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_grad_in_r_array" title="aos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_grad_in_r_array</span></code></a></li>
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|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
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|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">correlation_functional</span></code></li>
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|
</ul>
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</td><td><ul class="simple">
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">exchange_functional</span></code></li>
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<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
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<li><a class="reference internal" href="#c.mu_erf_dft" title="mu_erf_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">mu_erf_dft</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
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<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
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|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|
<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>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_sr_x_alpha_ao_pbe" title="potential_sr_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_x_alpha_ao_pbe</span></code></a></li>
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</ul>
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|
</td><td><ul class="simple">
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|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
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</td></tr></table>
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|
</dd></dl>
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|
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<dl class="var">
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<dt id="c.grad_aos_dsr_vx_alpha_pbe_w">
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|
<code class="descname">grad_aos_dsr_vx_alpha_pbe_w</code><a class="headerlink" href="#c.grad_aos_dsr_vx_alpha_pbe_w" title="Permalink to this definition">¶</a></dt>
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<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/sr_pot_ao.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">aos_sr_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_sr_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_sr_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_sr_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_dsr_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dsr_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dsr_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dsr_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dsr_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dsr_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dsr_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dsr_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)</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="dft_utils_in_r.html#c.aos_grad_in_r_array" title="aos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_grad_in_r_array</span></code></a></li>
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">correlation_functional</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">exchange_functional</span></code></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.mu_erf_dft" title="mu_erf_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">mu_erf_dft</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|
<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>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_sr_x_alpha_ao_pbe" title="potential_sr_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_x_alpha_ao_pbe</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.grad_aos_dsr_vx_beta_pbe_w">
|
|
<code class="descname">grad_aos_dsr_vx_beta_pbe_w</code><a class="headerlink" href="#c.grad_aos_dsr_vx_beta_pbe_w" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/sr_pot_ao.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">aos_sr_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_sr_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_sr_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_sr_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_dsr_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dsr_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dsr_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dsr_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dsr_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dsr_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dsr_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dsr_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)</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="dft_utils_in_r.html#c.aos_grad_in_r_array" title="aos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_grad_in_r_array</span></code></a></li>
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">correlation_functional</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">exchange_functional</span></code></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
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<li><a class="reference internal" href="#c.mu_erf_dft" title="mu_erf_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">mu_erf_dft</span></code></a></li>
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</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
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|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
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<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>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_sr_x_alpha_ao_pbe" title="potential_sr_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_x_alpha_ao_pbe</span></code></a></li>
|
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</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
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|
</td><td><ul class="simple">
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|
</ul>
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</td></tr></table>
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|
</dd></dl>
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|
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<dl class="var">
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<dt id="c.grad_aos_dvc_alpha_pbe_w">
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<code class="descname">grad_aos_dvc_alpha_pbe_w</code><a class="headerlink" href="#c.grad_aos_dvc_alpha_pbe_w" title="Permalink to this definition">¶</a></dt>
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<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/pot_ao.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">aos_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
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|
<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">aos_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
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|
<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">aos_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
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|
<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">aos_dvc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
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|
<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">aos_dvc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
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|
<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">aos_dvx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dvx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
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|
</pre></div>
|
|
</div>
|
|
<p>aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)</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="dft_utils_in_r.html#c.aos_grad_in_r_array" title="aos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_grad_in_r_array</span></code></a></li>
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<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></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>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">exchange_functional</span></code></li>
|
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<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|
<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>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_x_alpha_ao_pbe" title="potential_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_ao_pbe</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.grad_aos_dvc_beta_pbe_w">
|
|
<code class="descname">grad_aos_dvc_beta_pbe_w</code><a class="headerlink" href="#c.grad_aos_dvc_beta_pbe_w" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/pot_ao.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">aos_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_dvc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dvc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dvx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dvx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)</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="dft_utils_in_r.html#c.aos_grad_in_r_array" title="aos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_grad_in_r_array</span></code></a></li>
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></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>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">exchange_functional</span></code></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|
<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>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_x_alpha_ao_pbe" title="potential_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_ao_pbe</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.grad_aos_dvx_alpha_pbe_w">
|
|
<code class="descname">grad_aos_dvx_alpha_pbe_w</code><a class="headerlink" href="#c.grad_aos_dvx_alpha_pbe_w" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/pot_ao.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">aos_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_dvc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dvc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dvx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dvx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)</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="dft_utils_in_r.html#c.aos_grad_in_r_array" title="aos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_grad_in_r_array</span></code></a></li>
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></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>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">exchange_functional</span></code></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|
<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>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_x_alpha_ao_pbe" title="potential_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_ao_pbe</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.grad_aos_dvx_beta_pbe_w">
|
|
<code class="descname">grad_aos_dvx_beta_pbe_w</code><a class="headerlink" href="#c.grad_aos_dvx_beta_pbe_w" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/pot_ao.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">aos_vc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_vc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_vx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_vx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_dvc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dvc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dvx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_dvx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvc_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvc_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvx_alpha_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">grad_aos_dvx_beta_pbe_w</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)</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="dft_utils_in_r.html#c.aos_grad_in_r_array" title="aos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_grad_in_r_array</span></code></a></li>
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></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>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">exchange_functional</span></code></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|
<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>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_x_alpha_ao_pbe" title="potential_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_ao_pbe</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.mu_erf_dft">
|
|
<code class="descname">mu_erf_dft</code><a class="headerlink" href="#c.mu_erf_dft" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/mu_erf_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">mu_erf_dft</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>range separation parameter used in RS-DFT. It is set to mu_erf in order to be consistent with the two electrons integrals erf</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">mu_erf</span></code></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="#c.aos_sr_vc_alpha_lda_w" title="aos_sr_vc_alpha_lda_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vc_alpha_lda_w</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.aos_sr_vc_alpha_pbe_w" title="aos_sr_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vc_alpha_pbe_w</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.energy_sr_x_lda" title="energy_sr_x_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_sr_x_lda</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.energy_sr_x_pbe" title="energy_sr_x_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_sr_x_pbe</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.potential_c_alpha_ao">
|
|
<code class="descname">potential_c_alpha_ao</code><a class="headerlink" href="#c.potential_c_alpha_ao" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/pot_general.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">potential_x_alpha_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">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">potential_x_beta_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">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">potential_c_alpha_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">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">potential_c_beta_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">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>general providers for the alpha/beta exchange/correlation potentials on the AO basis</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">correlation_functional</span></code></li>
|
|
<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">n_states</span></code></li>
|
|
<li><a class="reference internal" href="#c.potential_sr_c_alpha_ao_lda" title="potential_sr_c_alpha_ao_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_c_alpha_ao_lda</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.potential_sr_x_alpha_ao_lda" title="potential_sr_x_alpha_ao_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_x_alpha_ao_lda</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_sr_x_alpha_ao_pbe" title="potential_sr_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_x_alpha_ao_pbe</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.potential_x_alpha_ao_lda" title="potential_x_alpha_ao_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_ao_lda</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.potential_x_alpha_ao_pbe" title="potential_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_ao_pbe</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="kohn_sham_rs.html#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>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_x_alpha_mo" title="potential_x_alpha_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_mo</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.potential_c_alpha_ao_lda">
|
|
<code class="descname">potential_c_alpha_ao_lda</code><a class="headerlink" href="#c.potential_c_alpha_ao_lda" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/pot_ao.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">potential_x_alpha_ao_lda</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">potential_x_beta_ao_lda</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">potential_c_alpha_ao_lda</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">potential_c_beta_ao_lda</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>short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.aos_vc_alpha_lda_w" title="aos_vc_alpha_lda_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vc_alpha_lda_w</span></code></a></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</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.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><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.potential_c_alpha_ao_pbe">
|
|
<code class="descname">potential_c_alpha_ao_pbe</code><a class="headerlink" href="#c.potential_c_alpha_ao_pbe" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/pot_ao.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">potential_x_alpha_ao_pbe</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">potential_x_beta_ao_pbe</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">potential_c_alpha_ao_pbe</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">potential_c_beta_ao_pbe</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>exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_grad_in_r_array" title="aos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_grad_in_r_array</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.aos_vc_alpha_pbe_w" title="aos_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vc_alpha_pbe_w</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
<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.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><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.potential_c_alpha_mo">
|
|
<code class="descname">potential_c_alpha_mo</code><a class="headerlink" href="#c.potential_c_alpha_mo" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/pot_general.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">potential_x_alpha_mo</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">,</span><span class="n">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">potential_x_beta_mo</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">,</span><span class="n">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">potential_c_alpha_mo</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">,</span><span class="n">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">potential_c_beta_mo</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>general providers for the alpha/beta exchange/correlation potentials on the MO basis</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="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.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></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.effective_one_e_potential" title="effective_one_e_potential"><code class="xref c c-data docutils literal notranslate"><span class="pre">effective_one_e_potential</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#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><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.potential_c_beta_ao">
|
|
<code class="descname">potential_c_beta_ao</code><a class="headerlink" href="#c.potential_c_beta_ao" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/pot_general.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">potential_x_alpha_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">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">potential_x_beta_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">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">potential_c_alpha_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">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">potential_c_beta_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">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>general providers for the alpha/beta exchange/correlation potentials on the AO basis</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">correlation_functional</span></code></li>
|
|
<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">n_states</span></code></li>
|
|
<li><a class="reference internal" href="#c.potential_sr_c_alpha_ao_lda" title="potential_sr_c_alpha_ao_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_c_alpha_ao_lda</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.potential_sr_x_alpha_ao_lda" title="potential_sr_x_alpha_ao_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_x_alpha_ao_lda</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_sr_x_alpha_ao_pbe" title="potential_sr_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_x_alpha_ao_pbe</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.potential_x_alpha_ao_lda" title="potential_x_alpha_ao_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_ao_lda</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.potential_x_alpha_ao_pbe" title="potential_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_ao_pbe</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="kohn_sham_rs.html#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>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_x_alpha_mo" title="potential_x_alpha_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_mo</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.potential_c_beta_ao_lda">
|
|
<code class="descname">potential_c_beta_ao_lda</code><a class="headerlink" href="#c.potential_c_beta_ao_lda" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/pot_ao.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">potential_x_alpha_ao_lda</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">potential_x_beta_ao_lda</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">potential_c_alpha_ao_lda</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">potential_c_beta_ao_lda</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>short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.aos_vc_alpha_lda_w" title="aos_vc_alpha_lda_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vc_alpha_lda_w</span></code></a></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</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.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><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.potential_c_beta_ao_pbe">
|
|
<code class="descname">potential_c_beta_ao_pbe</code><a class="headerlink" href="#c.potential_c_beta_ao_pbe" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/pot_ao.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">potential_x_alpha_ao_pbe</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">potential_x_beta_ao_pbe</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">potential_c_alpha_ao_pbe</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">potential_c_beta_ao_pbe</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>exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_grad_in_r_array" title="aos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_grad_in_r_array</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.aos_vc_alpha_pbe_w" title="aos_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vc_alpha_pbe_w</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
<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.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><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.potential_c_beta_mo">
|
|
<code class="descname">potential_c_beta_mo</code><a class="headerlink" href="#c.potential_c_beta_mo" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/pot_general.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">potential_x_alpha_mo</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">,</span><span class="n">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">potential_x_beta_mo</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">,</span><span class="n">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">potential_c_alpha_mo</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">,</span><span class="n">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">potential_c_beta_mo</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>general providers for the alpha/beta exchange/correlation potentials on the MO basis</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="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.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></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.effective_one_e_potential" title="effective_one_e_potential"><code class="xref c c-data docutils literal notranslate"><span class="pre">effective_one_e_potential</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#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><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.potential_sr_c_alpha_ao_lda">
|
|
<code class="descname">potential_sr_c_alpha_ao_lda</code><a class="headerlink" href="#c.potential_sr_c_alpha_ao_lda" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/sr_pot_ao.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">potential_sr_c_alpha_ao_lda</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">potential_sr_c_beta_ao_lda</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>short range correlation alpha/beta potentials with LDA functional on the <abbr title="Atomic Orbital">AO</abbr> basis</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.aos_sr_vc_alpha_lda_w" title="aos_sr_vc_alpha_lda_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vc_alpha_lda_w</span></code></a></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</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.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><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.potential_sr_c_alpha_ao_pbe">
|
|
<code class="descname">potential_sr_c_alpha_ao_pbe</code><a class="headerlink" href="#c.potential_sr_c_alpha_ao_pbe" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/sr_pot_ao.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">potential_sr_x_alpha_ao_pbe</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">potential_sr_x_beta_ao_pbe</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">potential_sr_c_alpha_ao_pbe</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">potential_sr_c_beta_ao_pbe</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>exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_grad_in_r_array" title="aos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_grad_in_r_array</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.aos_sr_vc_alpha_pbe_w" title="aos_sr_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vc_alpha_pbe_w</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
<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.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><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.potential_sr_c_beta_ao_lda">
|
|
<code class="descname">potential_sr_c_beta_ao_lda</code><a class="headerlink" href="#c.potential_sr_c_beta_ao_lda" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/sr_pot_ao.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">potential_sr_c_alpha_ao_lda</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">potential_sr_c_beta_ao_lda</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>short range correlation alpha/beta potentials with LDA functional on the <abbr title="Atomic Orbital">AO</abbr> basis</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.aos_sr_vc_alpha_lda_w" title="aos_sr_vc_alpha_lda_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vc_alpha_lda_w</span></code></a></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</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.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><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.potential_sr_c_beta_ao_pbe">
|
|
<code class="descname">potential_sr_c_beta_ao_pbe</code><a class="headerlink" href="#c.potential_sr_c_beta_ao_pbe" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/sr_pot_ao.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">potential_sr_x_alpha_ao_pbe</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">potential_sr_x_beta_ao_pbe</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">potential_sr_c_alpha_ao_pbe</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">potential_sr_c_beta_ao_pbe</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>exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_grad_in_r_array" title="aos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_grad_in_r_array</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.aos_sr_vc_alpha_pbe_w" title="aos_sr_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vc_alpha_pbe_w</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
<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.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><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.potential_sr_x_alpha_ao_lda">
|
|
<code class="descname">potential_sr_x_alpha_ao_lda</code><a class="headerlink" href="#c.potential_sr_x_alpha_ao_lda" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/sr_pot_ao.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">potential_sr_x_alpha_ao_lda</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">potential_sr_x_beta_ao_lda</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>short range exchange alpha/beta potentials with LDA functional on the <abbr title="Atomic Orbital">AO</abbr> basis</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.aos_sr_vc_alpha_lda_w" title="aos_sr_vc_alpha_lda_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vc_alpha_lda_w</span></code></a></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</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.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><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.potential_sr_x_alpha_ao_pbe">
|
|
<code class="descname">potential_sr_x_alpha_ao_pbe</code><a class="headerlink" href="#c.potential_sr_x_alpha_ao_pbe" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/sr_pot_ao.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">potential_sr_x_alpha_ao_pbe</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">potential_sr_x_beta_ao_pbe</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">potential_sr_c_alpha_ao_pbe</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">potential_sr_c_beta_ao_pbe</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>exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_grad_in_r_array" title="aos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_grad_in_r_array</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.aos_sr_vc_alpha_pbe_w" title="aos_sr_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vc_alpha_pbe_w</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
<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.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><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.potential_sr_x_beta_ao_lda">
|
|
<code class="descname">potential_sr_x_beta_ao_lda</code><a class="headerlink" href="#c.potential_sr_x_beta_ao_lda" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/sr_pot_ao.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">potential_sr_x_alpha_ao_lda</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">potential_sr_x_beta_ao_lda</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>short range exchange alpha/beta potentials with LDA functional on the <abbr title="Atomic Orbital">AO</abbr> basis</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.aos_sr_vc_alpha_lda_w" title="aos_sr_vc_alpha_lda_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vc_alpha_lda_w</span></code></a></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</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.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><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.potential_sr_x_beta_ao_pbe">
|
|
<code class="descname">potential_sr_x_beta_ao_pbe</code><a class="headerlink" href="#c.potential_sr_x_beta_ao_pbe" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/sr_pot_ao.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">potential_sr_x_alpha_ao_pbe</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">potential_sr_x_beta_ao_pbe</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">potential_sr_c_alpha_ao_pbe</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">potential_sr_c_beta_ao_pbe</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>exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_grad_in_r_array" title="aos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_grad_in_r_array</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.aos_sr_vc_alpha_pbe_w" title="aos_sr_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vc_alpha_pbe_w</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
<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.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><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.potential_x_alpha_ao">
|
|
<code class="descname">potential_x_alpha_ao</code><a class="headerlink" href="#c.potential_x_alpha_ao" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/pot_general.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">potential_x_alpha_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">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">potential_x_beta_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">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">potential_c_alpha_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">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">potential_c_beta_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">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>general providers for the alpha/beta exchange/correlation potentials on the AO basis</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">correlation_functional</span></code></li>
|
|
<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">n_states</span></code></li>
|
|
<li><a class="reference internal" href="#c.potential_sr_c_alpha_ao_lda" title="potential_sr_c_alpha_ao_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_c_alpha_ao_lda</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.potential_sr_x_alpha_ao_lda" title="potential_sr_x_alpha_ao_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_x_alpha_ao_lda</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_sr_x_alpha_ao_pbe" title="potential_sr_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_x_alpha_ao_pbe</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.potential_x_alpha_ao_lda" title="potential_x_alpha_ao_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_ao_lda</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.potential_x_alpha_ao_pbe" title="potential_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_ao_pbe</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="kohn_sham_rs.html#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>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_x_alpha_mo" title="potential_x_alpha_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_mo</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.potential_x_alpha_ao_lda">
|
|
<code class="descname">potential_x_alpha_ao_lda</code><a class="headerlink" href="#c.potential_x_alpha_ao_lda" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/pot_ao.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">potential_x_alpha_ao_lda</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">potential_x_beta_ao_lda</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">potential_c_alpha_ao_lda</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">potential_c_beta_ao_lda</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>short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.aos_vc_alpha_lda_w" title="aos_vc_alpha_lda_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vc_alpha_lda_w</span></code></a></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</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.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><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.potential_x_alpha_ao_pbe">
|
|
<code class="descname">potential_x_alpha_ao_pbe</code><a class="headerlink" href="#c.potential_x_alpha_ao_pbe" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/pot_ao.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">potential_x_alpha_ao_pbe</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">potential_x_beta_ao_pbe</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">potential_c_alpha_ao_pbe</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">potential_c_beta_ao_pbe</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>exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_grad_in_r_array" title="aos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_grad_in_r_array</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.aos_vc_alpha_pbe_w" title="aos_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vc_alpha_pbe_w</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
<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.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><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.potential_x_alpha_mo">
|
|
<code class="descname">potential_x_alpha_mo</code><a class="headerlink" href="#c.potential_x_alpha_mo" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/pot_general.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">potential_x_alpha_mo</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">,</span><span class="n">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">potential_x_beta_mo</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">,</span><span class="n">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">potential_c_alpha_mo</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">,</span><span class="n">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">potential_c_beta_mo</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>general providers for the alpha/beta exchange/correlation potentials on the MO basis</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="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.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></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.effective_one_e_potential" title="effective_one_e_potential"><code class="xref c c-data docutils literal notranslate"><span class="pre">effective_one_e_potential</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#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><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.potential_x_beta_ao">
|
|
<code class="descname">potential_x_beta_ao</code><a class="headerlink" href="#c.potential_x_beta_ao" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/pot_general.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">potential_x_alpha_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">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">potential_x_beta_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">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">potential_c_alpha_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">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">potential_c_beta_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">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>general providers for the alpha/beta exchange/correlation potentials on the AO basis</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">correlation_functional</span></code></li>
|
|
<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">n_states</span></code></li>
|
|
<li><a class="reference internal" href="#c.potential_sr_c_alpha_ao_lda" title="potential_sr_c_alpha_ao_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_c_alpha_ao_lda</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.potential_sr_x_alpha_ao_lda" title="potential_sr_x_alpha_ao_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_x_alpha_ao_lda</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_sr_x_alpha_ao_pbe" title="potential_sr_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_x_alpha_ao_pbe</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.potential_x_alpha_ao_lda" title="potential_x_alpha_ao_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_ao_lda</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.potential_x_alpha_ao_pbe" title="potential_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_ao_pbe</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="kohn_sham_rs.html#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>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.potential_x_alpha_mo" title="potential_x_alpha_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_mo</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.potential_x_beta_ao_lda">
|
|
<code class="descname">potential_x_beta_ao_lda</code><a class="headerlink" href="#c.potential_x_beta_ao_lda" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/pot_ao.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">potential_x_alpha_ao_lda</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">potential_x_beta_ao_lda</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">potential_c_alpha_ao_lda</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">potential_c_beta_ao_lda</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>short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.aos_vc_alpha_lda_w" title="aos_vc_alpha_lda_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vc_alpha_lda_w</span></code></a></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</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.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><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.potential_x_beta_ao_pbe">
|
|
<code class="descname">potential_x_beta_ao_pbe</code><a class="headerlink" href="#c.potential_x_beta_ao_pbe" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/pot_ao.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">potential_x_alpha_ao_pbe</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">potential_x_beta_ao_pbe</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">potential_c_alpha_ao_pbe</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">potential_c_beta_ao_pbe</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>exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_grad_in_r_array" title="aos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_grad_in_r_array</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.aos_vc_alpha_pbe_w" title="aos_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vc_alpha_pbe_w</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
<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.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><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.potential_x_beta_mo">
|
|
<code class="descname">potential_x_beta_mo</code><a class="headerlink" href="#c.potential_x_beta_mo" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/pot_general.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">potential_x_alpha_mo</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">,</span><span class="n">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">potential_x_beta_mo</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">,</span><span class="n">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">potential_c_alpha_mo</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">,</span><span class="n">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">potential_c_beta_mo</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>general providers for the alpha/beta exchange/correlation potentials on the MO basis</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="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.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></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.effective_one_e_potential" title="effective_one_e_potential"><code class="xref c c-data docutils literal notranslate"><span class="pre">effective_one_e_potential</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#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><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.psi_dft_energy_h_core">
|
|
<code class="descname">psi_dft_energy_h_core</code><a class="headerlink" href="#c.psi_dft_energy_h_core" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/one_e_energy_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">psi_dft_energy_kinetic</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">psi_dft_energy_nuclear_elec</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">psi_dft_energy_h_core</span> <span class="p">(</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>kinetic, electron-nuclear and total h_core energy computed with the density matrix one_e_dm_mo_beta_for_dft+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">elec_alpha_num</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_beta_num</span></code></li>
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_integrals_n_e" title="mo_integrals_n_e"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_n_e</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_kinetic_integrals" title="mo_kinetic_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_kinetic_integrals</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="density_for_dft.html#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="density_for_dft.html#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>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.psi_dft_energy_kinetic">
|
|
<code class="descname">psi_dft_energy_kinetic</code><a class="headerlink" href="#c.psi_dft_energy_kinetic" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/one_e_energy_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">psi_dft_energy_kinetic</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">psi_dft_energy_nuclear_elec</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">psi_dft_energy_h_core</span> <span class="p">(</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>kinetic, electron-nuclear and total h_core energy computed with the density matrix one_e_dm_mo_beta_for_dft+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">elec_alpha_num</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_beta_num</span></code></li>
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_integrals_n_e" title="mo_integrals_n_e"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_n_e</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_kinetic_integrals" title="mo_kinetic_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_kinetic_integrals</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="density_for_dft.html#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="density_for_dft.html#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>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.psi_dft_energy_nuclear_elec">
|
|
<code class="descname">psi_dft_energy_nuclear_elec</code><a class="headerlink" href="#c.psi_dft_energy_nuclear_elec" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/one_e_energy_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">psi_dft_energy_kinetic</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">psi_dft_energy_nuclear_elec</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">psi_dft_energy_h_core</span> <span class="p">(</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>kinetic, electron-nuclear and total h_core energy computed with the density matrix one_e_dm_mo_beta_for_dft+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">elec_alpha_num</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_beta_num</span></code></li>
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_integrals_n_e" title="mo_integrals_n_e"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_n_e</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_kinetic_integrals" title="mo_kinetic_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_kinetic_integrals</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="density_for_dft.html#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="density_for_dft.html#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>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.shifting_constant">
|
|
<code class="descname">shifting_constant</code><a class="headerlink" href="#c.shifting_constant" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/shifted_potential.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">shifting_constant</span> <span class="p">(</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>shifting_constant = (E_{Hxc} - <Psi | V_{Hxc} | Psi>) / N_elec
|
|
constant to add to the potential in order to obtain the variational energy as
|
|
the eigenvalue of the effective long-range Hamiltonian
|
|
(see original paper of Levy PRL 113, 113002 (2014), equation (17) )</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="electrons.html#c.elec_num" title="elec_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_num</span></code></a></li>
|
|
<li><a class="reference internal" href="#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">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|
<li><a class="reference internal" href="#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">
|
|
<li><a class="reference internal" href="#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.short_range_hartree">
|
|
<code class="descname">short_range_hartree</code><a class="headerlink" href="#c.short_range_hartree" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/sr_coulomb.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">short_range_hartree_operator</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">short_range_hartree</span> <span class="p">(</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>short_range_Hartree_operator(i,j) = <span class="math notranslate nohighlight">\(\int dr i(r)j(r) \int r' \rho(r') W_{ee}^{sr}\)</span></p>
|
|
<p>short_range_Hartree = <span class="math notranslate nohighlight">\(1/2 \sum_{i,j} \rho_{ij} \mathtt{short_range_Hartree_operator}(i,j)\)</span></p>
|
|
<blockquote>
|
|
<div>= <span class="math notranslate nohighlight">\(1/2 \int dr \int r' \rho(r) \rho(r') W_{ee}^{sr}\)</span></div></blockquote>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_two_e_erf_ints.html#c.mo_integrals_erf_map" title="mo_integrals_erf_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_map</span></code></a></li>
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_integrals_map" title="mo_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_map</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>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_two_e_erf_ints.html#c.mo_two_e_integrals_erf_in_map" title="mo_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_erf_in_map</span></code></a></li>
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integrals_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_in_map</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="density_for_dft.html#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>
|
|
<li><a class="reference internal" href="density_for_dft.html#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></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.effective_one_e_potential" title="effective_one_e_potential"><code class="xref c c-data docutils literal notranslate"><span class="pre">effective_one_e_potential</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.shifting_constant" title="shifting_constant"><code class="xref c c-data docutils literal notranslate"><span class="pre">shifting_constant</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#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.short_range_hartree_operator">
|
|
<code class="descname">short_range_hartree_operator</code><a class="headerlink" href="#c.short_range_hartree_operator" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/sr_coulomb.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">short_range_hartree_operator</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">short_range_hartree</span> <span class="p">(</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>short_range_Hartree_operator(i,j) = <span class="math notranslate nohighlight">\(\int dr i(r)j(r) \int r' \rho(r') W_{ee}^{sr}\)</span></p>
|
|
<p>short_range_Hartree = <span class="math notranslate nohighlight">\(1/2 \sum_{i,j} \rho_{ij} \mathtt{short_range_Hartree_operator}(i,j)\)</span></p>
|
|
<blockquote>
|
|
<div>= <span class="math notranslate nohighlight">\(1/2 \int dr \int r' \rho(r) \rho(r') W_{ee}^{sr}\)</span></div></blockquote>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_two_e_erf_ints.html#c.mo_integrals_erf_map" title="mo_integrals_erf_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_map</span></code></a></li>
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_integrals_map" title="mo_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_map</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>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_two_e_erf_ints.html#c.mo_two_e_integrals_erf_in_map" title="mo_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_erf_in_map</span></code></a></li>
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integrals_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_in_map</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="density_for_dft.html#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>
|
|
<li><a class="reference internal" href="density_for_dft.html#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></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.effective_one_e_potential" title="effective_one_e_potential"><code class="xref c c-data docutils literal notranslate"><span class="pre">effective_one_e_potential</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.shifting_constant" title="shifting_constant"><code class="xref c c-data docutils literal notranslate"><span class="pre">shifting_constant</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#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.trace_v_h">
|
|
<code class="descname">trace_v_h</code><a class="headerlink" href="#c.trace_v_h" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/pot_general.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">trace_v_xc</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">trace_v_h</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">trace_v_hxc</span> <span class="p">(</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Trace_v_xc = sum_{i,j} (rho_{ij}_alpha v^{xc}_{ij}^alpha + rho_{ij}_beta v^{xc}_{ij}^beta)
|
|
Trace_v_Hxc = sum_{i,j} v^{H}_{ij} (rho_{ij}_alpha + rho_{ij}_beta)
|
|
Trace_v_Hxc = sum_{i,j} rho_{ij} v^{Hxc}_{ij}</p>
|
|
<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="density_for_dft.html#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="density_for_dft.html#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">
|
|
<li><a class="reference internal" href="#c.potential_x_alpha_mo" title="potential_x_alpha_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_mo</span></code></a></li>
|
|
<li><a class="reference internal" href="#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></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.shifting_constant" title="shifting_constant"><code class="xref c c-data docutils literal notranslate"><span class="pre">shifting_constant</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_v_hxc">
|
|
<code class="descname">trace_v_hxc</code><a class="headerlink" href="#c.trace_v_hxc" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/pot_general.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">trace_v_xc</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">trace_v_h</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">trace_v_hxc</span> <span class="p">(</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Trace_v_xc = sum_{i,j} (rho_{ij}_alpha v^{xc}_{ij}^alpha + rho_{ij}_beta v^{xc}_{ij}^beta)
|
|
Trace_v_Hxc = sum_{i,j} v^{H}_{ij} (rho_{ij}_alpha + rho_{ij}_beta)
|
|
Trace_v_Hxc = sum_{i,j} rho_{ij} v^{Hxc}_{ij}</p>
|
|
<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="density_for_dft.html#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="density_for_dft.html#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">
|
|
<li><a class="reference internal" href="#c.potential_x_alpha_mo" title="potential_x_alpha_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_mo</span></code></a></li>
|
|
<li><a class="reference internal" href="#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></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.shifting_constant" title="shifting_constant"><code class="xref c c-data docutils literal notranslate"><span class="pre">shifting_constant</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_v_xc">
|
|
<code class="descname">trace_v_xc</code><a class="headerlink" href="#c.trace_v_xc" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/pot_general.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">trace_v_xc</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">trace_v_h</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">trace_v_hxc</span> <span class="p">(</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Trace_v_xc = sum_{i,j} (rho_{ij}_alpha v^{xc}_{ij}^alpha + rho_{ij}_beta v^{xc}_{ij}^beta)
|
|
Trace_v_Hxc = sum_{i,j} v^{H}_{ij} (rho_{ij}_alpha + rho_{ij}_beta)
|
|
Trace_v_Hxc = sum_{i,j} rho_{ij} v^{Hxc}_{ij}</p>
|
|
<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="density_for_dft.html#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="density_for_dft.html#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">
|
|
<li><a class="reference internal" href="#c.potential_x_alpha_mo" title="potential_x_alpha_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_mo</span></code></a></li>
|
|
<li><a class="reference internal" href="#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></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.shifting_constant" title="shifting_constant"><code class="xref c c-data docutils literal notranslate"><span class="pre">shifting_constant</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.berf:">
|
|
<code class="descname">berf:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.berf:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/exc_sr_lda.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">function</span> <span class="n">berf</span><span class="p">(</span><span class="n">a</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.dberfda:">
|
|
<code class="descname">dberfda:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.dberfda:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/exc_sr_lda.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">function</span> <span class="n">dberfda</span><span class="p">(</span><span class="n">a</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.dpol:">
|
|
<code class="descname">dpol:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.dpol:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/exc_sr_lda.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="n">function</span> <span class="n">dpol</span><span class="p">(</span><span class="n">rs</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.dpold:">
|
|
<code class="descname">dpold:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.dpold:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/exc_sr_lda.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="n">function</span> <span class="n">dpold</span><span class="p">(</span><span class="n">rs</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.dpoldd:">
|
|
<code class="descname">dpoldd:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.dpoldd:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/exc_sr_lda.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="n">function</span> <span class="n">dpoldd</span><span class="p">(</span><span class="n">rs</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.ec_lda:">
|
|
<code class="descname">ec_lda:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.ec_lda:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/exc_sr_lda.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">ec_lda</span><span class="p">(</span><span class="n">rho_a</span><span class="p">,</span><span class="n">rho_b</span><span class="p">,</span><span class="n">ec</span><span class="p">,</span><span class="n">vc_a</span><span class="p">,</span><span class="n">vc_b</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<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">ec_pbe_only()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ec_pbe_sr()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.energy_x_lda" title="energy_x_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_x_lda</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Calls:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ecpw()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.ec_lda_sr:">
|
|
<code class="descname">ec_lda_sr:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.ec_lda_sr:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/exc_sr_lda.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">ec_lda_sr</span><span class="p">(</span><span class="n">mu</span><span class="p">,</span><span class="n">rho_a</span><span class="p">,</span><span class="n">rho_b</span><span class="p">,</span><span class="n">ec</span><span class="p">,</span><span class="n">vc_a</span><span class="p">,</span><span class="n">vc_b</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.aos_sr_vc_alpha_lda_w" title="aos_sr_vc_alpha_lda_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vc_alpha_lda_w</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.aos_vc_alpha_lda_w" title="aos_vc_alpha_lda_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vc_alpha_lda_w</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ec_pbe_only()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ec_pbe_sr()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.energy_sr_x_lda" title="energy_sr_x_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_sr_x_lda</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Calls:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ecorrlr()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ecpw()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">vcorrlr()</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.ec_only_lda_sr:">
|
|
<code class="descname">ec_only_lda_sr:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.ec_only_lda_sr:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/exc_sr_lda.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">ec_only_lda_sr</span><span class="p">(</span><span class="n">mu</span><span class="p">,</span><span class="n">rho_a</span><span class="p">,</span><span class="n">rho_b</span><span class="p">,</span><span class="n">ec</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Calls:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ecorrlr()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ecpw()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.ec_pbe_only:">
|
|
<code class="descname">ec_pbe_only:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.ec_pbe_only:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/exc_sr_pbe.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">ec_pbe_only</span><span class="p">(</span><span class="n">mu</span><span class="p">,</span><span class="n">rhoc</span><span class="p">,</span><span class="n">rhoo</span><span class="p">,</span><span class="n">sigmacc</span><span class="p">,</span><span class="n">sigmaco</span><span class="p">,</span><span class="n">sigmaoo</span><span class="p">,</span><span class="n">ec</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Short-range PBE correlation energy functional for erf interaction</p>
|
|
<p>input : ==========</p>
|
|
<p>mu = range separated parameter</p>
|
|
<p>rhoc, rhoo = total density and spin density</p>
|
|
<p>sigmacc = square of the gradient of the total density</p>
|
|
<p>sigmaco = square of the gradient of the spin density</p>
|
|
<p>sigmaoo = scalar product between the gradient of the total density and the one of the spin density</p>
|
|
<p>output: ==========</p>
|
|
<p>ec = correlation energy</p>
|
|
<p>Calls:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ec_lda()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ec_lda_sr()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.ec_pbe_sr:">
|
|
<code class="descname">ec_pbe_sr:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.ec_pbe_sr:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/exc_sr_pbe.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">ec_pbe_sr</span><span class="p">(</span><span class="n">mu</span><span class="p">,</span><span class="n">rhoc</span><span class="p">,</span><span class="n">rhoo</span><span class="p">,</span><span class="n">sigmacc</span><span class="p">,</span><span class="n">sigmaco</span><span class="p">,</span><span class="n">sigmaoo</span><span class="p">,</span><span class="n">ec</span><span class="p">,</span><span class="n">vrhoc</span><span class="p">,</span><span class="n">vrhoo</span><span class="p">,</span><span class="n">vsigmacc</span><span class="p">,</span><span class="n">vsigmaco</span><span class="p">,</span><span class="n">vsigmaoo</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Short-range PBE correlation energy functional for erf interaction</p>
|
|
<p>input : ==========</p>
|
|
<p>mu = range separated parameter</p>
|
|
<p>rhoc, rhoo = total density and spin density</p>
|
|
<p>sigmacc = square of the gradient of the total density</p>
|
|
<p>sigmaco = square of the gradient of the spin density</p>
|
|
<p>sigmaoo = scalar product between the gradient of the total density and the one of the spin density</p>
|
|
<p>output: ==========</p>
|
|
<p>ec = correlation energy</p>
|
|
<p>all variables v** are energy derivatives with respect to components of the density</p>
|
|
<p>vrhoc = derivative with respect to the total density</p>
|
|
<p>vrhoo = derivative with respect to spin density</p>
|
|
<p>vsigmacc = derivative with respect to the square of the gradient of the total density</p>
|
|
<p>vsigmaco = derivative with respect to scalar product between the gradients of total and spin densities</p>
|
|
<p>vsigmaoo = derivative with respect to the square of the gradient of the psin density</p>
|
|
<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">gga_sr_type_functionals()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">gga_type_functionals()</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">ec_lda()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ec_lda_sr()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.ecorrlr:">
|
|
<code class="descname">ecorrlr:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.ecorrlr:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/exc_sr_lda.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">ecorrlr</span><span class="p">(</span><span class="n">rs</span><span class="p">,</span><span class="n">z</span><span class="p">,</span><span class="n">mu</span><span class="p">,</span><span class="n">eclr</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<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">ec_lda_sr()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ec_only_lda_sr()</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">ecpw()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.ecpw:">
|
|
<code class="descname">ecpw:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.ecpw:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/exc_sr_lda.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">ecPW</span><span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">y</span><span class="p">,</span><span class="n">ec</span><span class="p">,</span><span class="n">ecd</span><span class="p">,</span><span class="n">ecz</span><span class="p">,</span><span class="n">ecdd</span><span class="p">,</span><span class="n">eczd</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<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">ec_lda()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ec_lda_sr()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ec_only_lda_sr()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ecorrlr()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">vcorrlr()</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Calls:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">gpw()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.ex_lda:">
|
|
<code class="descname">ex_lda:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.ex_lda:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/exc_sr_lda.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">ex_lda</span><span class="p">(</span><span class="n">rho_a</span><span class="p">,</span><span class="n">rho_b</span><span class="p">,</span><span class="n">ex</span><span class="p">,</span><span class="n">vx_a</span><span class="p">,</span><span class="n">vx_b</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.energy_x_lda" title="energy_x_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_x_lda</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.ex_lda_sr:">
|
|
<code class="descname">ex_lda_sr:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.ex_lda_sr:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/exc_sr_lda.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">ex_lda_sr</span><span class="p">(</span><span class="n">mu</span><span class="p">,</span><span class="n">rho_a</span><span class="p">,</span><span class="n">rho_b</span><span class="p">,</span><span class="n">ex</span><span class="p">,</span><span class="n">vx_a</span><span class="p">,</span><span class="n">vx_b</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.aos_sr_vc_alpha_lda_w" title="aos_sr_vc_alpha_lda_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vc_alpha_lda_w</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.aos_vc_alpha_lda_w" title="aos_vc_alpha_lda_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vc_alpha_lda_w</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.energy_sr_x_lda" title="energy_sr_x_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_sr_x_lda</span></code></a></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ex_pbe_sr()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ex_pbe_sr_only()</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.ex_pbe_sr:">
|
|
<code class="descname">ex_pbe_sr:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.ex_pbe_sr:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/exc_sr_pbe.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">ex_pbe_sr</span><span class="p">(</span><span class="n">mu</span><span class="p">,</span><span class="n">rho_a</span><span class="p">,</span><span class="n">rho_b</span><span class="p">,</span><span class="n">grd_rho_a_2</span><span class="p">,</span><span class="n">grd_rho_b_2</span><span class="p">,</span><span class="n">grd_rho_a_b</span><span class="p">,</span><span class="n">ex</span><span class="p">,</span><span class="n">vx_rho_a</span><span class="p">,</span><span class="n">vx_rho_b</span><span class="p">,</span><span class="n">vx_grd_rho_a_2</span><span class="p">,</span><span class="n">vx_grd_rho_b_2</span><span class="p">,</span><span class="n">vx_grd_rho_a_b</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>mu = range separation parameter
|
|
rho_a = density alpha
|
|
rho_b = density beta
|
|
grd_rho_a_2 = (gradient rho_a)^2
|
|
grd_rho_b_2 = (gradient rho_b)^2
|
|
grd_rho_a_b = (gradient rho_a).(gradient rho_b)
|
|
ex = exchange energy density at the density and corresponding gradients of the density
|
|
vx_rho_a = d ex / d rho_a
|
|
vx_rho_b = d ex / d rho_b
|
|
vx_grd_rho_a_2 = d ex / d grd_rho_a_2
|
|
vx_grd_rho_b_2 = d ex / d grd_rho_b_2
|
|
vx_grd_rho_a_b = d ex / d grd_rho_a_b</p>
|
|
<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">gga_sr_type_functionals()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">gga_type_functionals()</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">ex_lda_sr()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.ex_pbe_sr_only:">
|
|
<code class="descname">ex_pbe_sr_only:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.ex_pbe_sr_only:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/exc_sr_pbe.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">ex_pbe_sr_only</span><span class="p">(</span><span class="n">mu</span><span class="p">,</span><span class="n">rho_a</span><span class="p">,</span><span class="n">rho_b</span><span class="p">,</span><span class="n">grd_rho_a_2</span><span class="p">,</span><span class="n">grd_rho_b_2</span><span class="p">,</span><span class="n">grd_rho_a_b</span><span class="p">,</span><span class="n">ex</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>rho_a = density alpha
|
|
rho_b = density beta
|
|
grd_rho_a_2 = (gradient rho_a)^2
|
|
grd_rho_b_2 = (gradient rho_b)^2
|
|
grd_rho_a_b = (gradient rho_a).(gradient rho_b)
|
|
ex = exchange energy density at point r</p>
|
|
<p>Calls:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ex_lda_sr()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.g0d:">
|
|
<code class="descname">g0d:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.g0d:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/exc_sr_lda.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="n">function</span> <span class="n">g0d</span><span class="p">(</span><span class="n">rs</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.g0dd:">
|
|
<code class="descname">g0dd:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.g0dd:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/exc_sr_lda.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="n">function</span> <span class="n">g0dd</span><span class="p">(</span><span class="n">rs</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.g0f:">
|
|
<code class="descname">g0f:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.g0f:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/exc_sr_lda.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="n">function</span> <span class="n">g0f</span><span class="p">(</span><span class="n">x</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.gpw:">
|
|
<code class="descname">gpw:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.gpw:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/exc_sr_lda.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">GPW</span><span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">Ac</span><span class="p">,</span><span class="n">alfa1</span><span class="p">,</span><span class="n">beta1</span><span class="p">,</span><span class="n">beta2</span><span class="p">,</span><span class="n">beta3</span><span class="p">,</span><span class="n">beta4</span><span class="p">,</span><span class="n">G</span><span class="p">,</span><span class="n">Gd</span><span class="p">,</span><span class="n">Gdd</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<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">ecpw()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.grad_rho_ab_to_grad_rho_oc:">
|
|
<code class="descname">grad_rho_ab_to_grad_rho_oc:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.grad_rho_ab_to_grad_rho_oc:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/rho_ab_to_rho_tot.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">grad_rho_ab_to_grad_rho_oc</span><span class="p">(</span><span class="n">grad_rho_a_2</span><span class="p">,</span><span class="n">grad_rho_b_2</span><span class="p">,</span><span class="n">grad_rho_a_b</span><span class="p">,</span><span class="n">grad_rho_o_2</span><span class="p">,</span><span class="n">grad_rho_c_2</span><span class="p">,</span><span class="n">grad_rho_o_c</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<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">gga_sr_type_functionals()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">gga_type_functionals()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.qrpa:">
|
|
<code class="descname">qrpa:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.qrpa:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/exc_sr_lda.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="n">function</span> <span class="n">Qrpa</span><span class="p">(</span><span class="n">x</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.qrpad:">
|
|
<code class="descname">qrpad:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.qrpad:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/exc_sr_lda.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="n">function</span> <span class="n">Qrpad</span><span class="p">(</span><span class="n">x</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.qrpadd:">
|
|
<code class="descname">qrpadd:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.qrpadd:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/exc_sr_lda.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="n">function</span> <span class="n">Qrpadd</span><span class="p">(</span><span class="n">x</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.rho_ab_to_rho_oc:">
|
|
<code class="descname">rho_ab_to_rho_oc:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.rho_ab_to_rho_oc:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/rho_ab_to_rho_tot.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">rho_ab_to_rho_oc</span><span class="p">(</span><span class="n">rho_a</span><span class="p">,</span><span class="n">rho_b</span><span class="p">,</span><span class="n">rho_o</span><span class="p">,</span><span class="n">rho_c</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<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">gga_sr_type_functionals()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">gga_type_functionals()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.rho_oc_to_rho_ab:">
|
|
<code class="descname">rho_oc_to_rho_ab:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.rho_oc_to_rho_ab:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/rho_ab_to_rho_tot.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">rho_oc_to_rho_ab</span><span class="p">(</span><span class="n">rho_o</span><span class="p">,</span><span class="n">rho_c</span><span class="p">,</span><span class="n">rho_a</span><span class="p">,</span><span class="n">rho_b</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.v_grad_rho_oc_to_v_grad_rho_ab:">
|
|
<code class="descname">v_grad_rho_oc_to_v_grad_rho_ab:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.v_grad_rho_oc_to_v_grad_rho_ab:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/rho_ab_to_rho_tot.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">v_grad_rho_oc_to_v_grad_rho_ab</span><span class="p">(</span><span class="n">v_grad_rho_o_2</span><span class="p">,</span><span class="n">v_grad_rho_c_2</span><span class="p">,</span><span class="n">v_grad_rho_o_c</span><span class="p">,</span><span class="n">v_grad_rho_a_2</span><span class="p">,</span><span class="n">v_grad_rho_b_2</span><span class="p">,</span><span class="n">v_grad_rho_a_b</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<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">gga_sr_type_functionals()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">gga_type_functionals()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.v_rho_ab_to_v_rho_oc:">
|
|
<code class="descname">v_rho_ab_to_v_rho_oc:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.v_rho_ab_to_v_rho_oc:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/rho_ab_to_rho_tot.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">v_rho_ab_to_v_rho_oc</span><span class="p">(</span><span class="n">v_rho_a</span><span class="p">,</span><span class="n">v_rho_b</span><span class="p">,</span><span class="n">v_rho_o</span><span class="p">,</span><span class="n">v_rho_c</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.v_rho_oc_to_v_rho_ab:">
|
|
<code class="descname">v_rho_oc_to_v_rho_ab:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.v_rho_oc_to_v_rho_ab:" title="Permalink to this definition">¶</a></dt>
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<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/rho_ab_to_rho_tot.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">subroutine</span> <span class="n">v_rho_oc_to_v_rho_ab</span><span class="p">(</span><span class="n">v_rho_o</span><span class="p">,</span><span class="n">v_rho_c</span><span class="p">,</span><span class="n">v_rho_a</span><span class="p">,</span><span class="n">v_rho_b</span><span class="p">)</span>
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</pre></div>
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</div>
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<p>Called by:</p>
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<table class="hlist"><tr><td><ul class="simple">
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">gga_sr_type_functionals()</span></code></li>
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</ul>
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</td><td><ul class="simple">
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">gga_type_functionals()</span></code></li>
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</ul>
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</td><td><ul class="simple">
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</ul>
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</td></tr></table>
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</dd></dl>
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<dl class="function">
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<dt id="c.vcorrlr:">
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<code class="descname">vcorrlr:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.vcorrlr:" title="Permalink to this definition">¶</a></dt>
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<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_one_e/exc_sr_lda.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">subroutine</span> <span class="n">vcorrlr</span><span class="p">(</span><span class="n">rs</span><span class="p">,</span><span class="n">z</span><span class="p">,</span><span class="n">mu</span><span class="p">,</span><span class="n">vclrup</span><span class="p">,</span><span class="n">vclrdown</span><span class="p">,</span><span class="n">vclrupd</span><span class="p">,</span><span class="n">vclrdownd</span><span class="p">)</span>
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</pre></div>
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</div>
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<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">ec_lda_sr()</span></code></li>
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</ul>
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</td><td><ul class="simple">
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</ul>
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</td><td><ul class="simple">
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</ul>
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</td></tr></table>
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<p>Calls:</p>
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|
<table class="hlist"><tr><td><ul class="simple">
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ecpw()</span></code></li>
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</ul>
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</td><td><ul class="simple">
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</ul>
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</td><td><ul class="simple">
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</ul>
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</td></tr></table>
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</dd></dl>
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