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<div class="section" id="mpi">
<span id="module-mpi"></span><h1>mpi<a class="headerlink" href="#mpi" title="Permalink to this headline"></a></h1>
<p>Contains all the functions and providers for parallelization with <abbr title="Message Passing Interface">MPI</abbr>.</p>
<div class="section" id="providers">
<h2>Providers<a class="headerlink" href="#providers" title="Permalink to this headline"></a></h2>
<dl class="var">
<dt id="c.mpi_initialized">
<code class="descname">mpi_initialized</code><a class="headerlink" href="#c.mpi_initialized" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mpi/mpi.irp.f</span></code></p>
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">logical</span> <span class="p">::</span> <span class="n">mpi_initialized</span>
</pre></div>
</div>
<p>Always true. Initialized MPI</p>
<p>Needed by:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><a class="reference internal" href="ezfio_files.html#c.ezfio_filename" title="ezfio_filename"><code class="xref c c-data docutils literal notranslate"><span class="pre">ezfio_filename</span></code></a></li>
</ul>
</td><td><ul class="simple">
</ul>
</td><td><ul class="simple">
</ul>
</td></tr></table>
</dd></dl>
<dl class="var">
<dt id="c.mpi_master">
<code class="descname">mpi_master</code><a class="headerlink" href="#c.mpi_master" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mpi/mpi.irp.f</span></code></p>
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">logical</span> <span class="p">::</span> <span class="n">mpi_master</span>
</pre></div>
</div>
<p>If true, rank is zero</p>
<p>Needs:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><a class="reference internal" href="#c.mpi_rank" title="mpi_rank"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_rank</span></code></a></li>
</ul>
</td><td><ul class="simple">
</ul>
</td><td><ul class="simple">
</ul>
</td></tr></table>
<p>Needed by:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_cartesian</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_threshold</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_md5</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_nucl</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_power</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num</span></code></li>
<li><a class="reference internal" href="ao_two_e_ints.html#c.ao_two_e_integrals_in_map" title="ao_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integrals_in_map</span></code></a></li>
<li><a class="reference internal" href="bitmask.html#c.cas_bitmask" title="cas_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">cas_bitmask</span></code></a></li>
<li><a class="reference internal" href="davidson.html#c.ci_energy" title="ci_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">ci_energy</span></code></a></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">correlation_energy_ratio_max</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">data_energy_proj</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">data_energy_var</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">data_one_e_dm_alpha_mo</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">data_one_e_dm_beta_mo</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">davidson_sze_max</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">disk_access_nuclear_repulsion</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">disk_based_davidson</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">distributed_davidson</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">do_direct_integrals</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">do_pseudo</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">do_pt2</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_alpha_num</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_beta_num</span></code></li>
<li><a class="reference internal" href="nuclei.html#c.element_name" title="element_name"><code class="xref c c-data docutils literal notranslate"><span class="pre">element_name</span></code></a></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_iterations</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">frozen_orb_scf</span></code></li>
<li><a class="reference internal" href="bitmask.html#c.generators_bitmask" title="generators_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">generators_bitmask</span></code></a></li>
<li><a class="reference internal" href="bitmask.html#c.generators_bitmask_restart" title="generators_bitmask_restart"><code class="xref c c-data docutils literal notranslate"><span class="pre">generators_bitmask_restart</span></code></a></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_ao_integrals_e_n</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_ao_integrals_kinetic</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_ao_integrals_overlap</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_ao_integrals_pseudo</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_ao_one_e_integrals</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_ao_two_e_integrals</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_ao_two_e_integrals_erf</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_mo_integrals_e_n</span></code></li>
</ul>
</td><td><ul class="simple">
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_mo_integrals_kinetic</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_mo_integrals_pseudo</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_mo_one_e_integrals</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_mo_two_e_integrals</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_mo_two_e_integrals_erf</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">level_shift</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">max_dim_diis</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_class</span></code></li>
<li><a class="reference internal" href="mo_basis.html#c.mo_coef" title="mo_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef</span></code></a></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_guess_type</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_threshold</span></code></li>
<li><a class="reference internal" href="mo_basis.html#c.mo_label" title="mo_label"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_label</span></code></a></li>
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
<li><a class="reference internal" href="mo_basis.html#c.mo_occ" title="mo_occ"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_occ</span></code></a></li>
<li><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">mu_erf</span></code></li>
<li><a class="reference internal" href="bitmask.html#c.n_cas_bitmask" title="n_cas_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_cas_bitmask</span></code></a></li>
<li><a class="reference internal" href="bitmask.html#c.n_core_orb" title="n_core_orb"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_core_orb</span></code></a></li>
<li><a class="reference internal" href="determinants.html#c.n_det" title="n_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det</span></code></a></li>
<li><a class="reference internal" href="generators_full.html#c.n_det_generators" title="n_det_generators"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_generators</span></code></a></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_iterations</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_max</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_max_full</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_print_wf</span></code></li>
<li><a class="reference internal" href="selectors_full.html#c.n_det_selectors" title="n_det_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_selectors</span></code></a></li>
<li><a class="reference internal" href="bitmask.html#c.n_generators_bitmask" title="n_generators_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_generators_bitmask</span></code></a></li>
<li><a class="reference internal" href="bitmask.html#c.n_generators_bitmask_restart" title="n_generators_bitmask_restart"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_generators_bitmask_restart</span></code></a></li>
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_it_scf_max</span></code></li>
<li><a class="reference internal" href="iterations.html#c.n_iter" title="n_iter"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_iter</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="davidson.html#c.n_states_diag" title="n_states_diag"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states_diag</span></code></a></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">no_ivvv_integrals</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">no_vvv_integrals</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">no_vvvv_integrals</span></code></li>
<li><a class="reference internal" href="davidson.html#c.nthreads_davidson" title="nthreads_davidson"><code class="xref c c-data docutils literal notranslate"><span class="pre">nthreads_davidson</span></code></a></li>
<li><a class="reference internal" href="cipsi.html#c.nthreads_pt2" title="nthreads_pt2"><code class="xref c c-data docutils literal notranslate"><span class="pre">nthreads_pt2</span></code></a></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_charge</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_charge_remove</span></code></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="nuclei.html#c.nucl_coord" title="nucl_coord"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_coord</span></code></a></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_label</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></li>
<li><a class="reference internal" href="nuclei.html#c.nuclear_repulsion" title="nuclear_repulsion"><code class="xref c c-data docutils literal notranslate"><span class="pre">nuclear_repulsion</span></code></a></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">only_expected_s2</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_dz_k</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_dz_kl</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_grid_rmax</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_grid_size</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_klocmax</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_kmax</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_lmax</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_n_k</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_n_kl</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_v_k</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_v_kl</span></code></li>
<li><a class="reference internal" href="determinants.html#c.psi_cas" title="psi_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_cas</span></code></a></li>
<li><a class="reference internal" href="determinants.html#c.psi_coef" title="psi_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef</span></code></a></li>
<li><a class="reference internal" href="determinants.html#c.psi_coef_max" title="psi_coef_max"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef_max</span></code></a></li>
<li><a class="reference internal" href="determinants.html#c.psi_det" title="psi_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det</span></code></a></li>
<li><a class="reference internal" href="determinants.html#c.psi_det_alpha_unique" title="psi_det_alpha_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha_unique</span></code></a></li>
<li><a class="reference internal" href="determinants.html#c.psi_det_beta_unique" title="psi_det_beta_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta_unique</span></code></a></li>
<li><a class="reference internal" href="determinants.html#c.psi_det_size" title="psi_det_size"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_size</span></code></a></li>
<li><a class="reference internal" href="cipsi.html#c.pt2_e0_denominator" title="pt2_e0_denominator"><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_e0_denominator</span></code></a></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_iterations</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_max</span></code></li>
<li><a class="reference internal" href="cipsi.html#c.pt2_n_teeth" title="pt2_n_teeth"><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_n_teeth</span></code></a></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_relative_error</span></code></li>
<li><a class="reference internal" href="utils.html#c.qp_max_mem" title="qp_max_mem"><code class="xref c c-data docutils literal notranslate"><span class="pre">qp_max_mem</span></code></a></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">read_wf</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">s2_eig</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_algorithm</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">state_following</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">target_energy</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">thresh_scf</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">threshold_davidson</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">threshold_diis</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">threshold_generators</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">used_weight</span></code></li>
</ul>
</td></tr></table>
</dd></dl>
<dl class="var">
<dt id="c.mpi_rank">
<code class="descname">mpi_rank</code><a class="headerlink" href="#c.mpi_rank" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mpi/mpi.irp.f</span></code></p>
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="p">::</span> <span class="n">mpi_rank</span>
<span class="n">integer</span> <span class="p">::</span> <span class="n">mpi_size</span>
</pre></div>
</div>
<p>Rank of MPI process and number of MPI processes</p>
<p>Needed by:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><a class="reference internal" href="#c.mpi_master" title="mpi_master"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_master</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.mpi_size">
<code class="descname">mpi_size</code><a class="headerlink" href="#c.mpi_size" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mpi/mpi.irp.f</span></code></p>
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="p">::</span> <span class="n">mpi_rank</span>
<span class="n">integer</span> <span class="p">::</span> <span class="n">mpi_size</span>
</pre></div>
</div>
<p>Rank of MPI process and number of MPI processes</p>
<p>Needed by:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><a class="reference internal" href="#c.mpi_master" title="mpi_master"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_master</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.broadcast_chunks_double:">
<code class="descname">broadcast_chunks_double:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.broadcast_chunks_double:" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mpi/mpi.irp.f_template_97</span></code></p>
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">broadcast_chunks_double</span><span class="p">(</span><span class="n">A</span><span class="p">,</span> <span class="n">LDA</span><span class="p">)</span>
</pre></div>
</div>
<p>Broadcast with chunks of ~2GB</p>
</dd></dl>
<dl class="function">
<dt id="c.broadcast_chunks_integer:">
<code class="descname">broadcast_chunks_integer:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.broadcast_chunks_integer:" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mpi/mpi.irp.f_template_97</span></code></p>
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">broadcast_chunks_integer</span><span class="p">(</span><span class="n">A</span><span class="p">,</span> <span class="n">LDA</span><span class="p">)</span>
</pre></div>
</div>
<p>Broadcast with chunks of ~2GB</p>
</dd></dl>
<dl class="function">
<dt id="c.broadcast_chunks_integer8:">
<code class="descname">broadcast_chunks_integer8:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.broadcast_chunks_integer8:" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mpi/mpi.irp.f_template_97</span></code></p>
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">broadcast_chunks_integer8</span><span class="p">(</span><span class="n">A</span><span class="p">,</span> <span class="n">LDA</span><span class="p">)</span>
</pre></div>
</div>
<p>Broadcast with chunks of ~2GB</p>
</dd></dl>
<dl class="function">
<dt id="c.mpi_print:">
<code class="descname">mpi_print:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.mpi_print:" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mpi/mpi.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">mpi_print</span><span class="p">(</span><span class="n">string</span><span class="p">)</span>
</pre></div>
</div>
<p>Print string to stdout if the MPI rank is zero.</p>
<p>Needs:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><a class="reference internal" href="#c.mpi_master" title="mpi_master"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_master</span></code></a></li>
</ul>
</td><td><ul class="simple">
</ul>
</td><td><ul class="simple">
</ul>
</td></tr></table>
<p>Called by:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">run_slave_main()</span></code></li>
</ul>
</td><td><ul class="simple">
</ul>
</td><td><ul class="simple">
</ul>
</td></tr></table>
</dd></dl>
</div>
</div>
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