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@Ali-Tehrani
Ali-Tehrani committed Apr 30, 2024
1 parent b74e9a2 commit 354c8bc
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2 changes: 1 addition & 1 deletion critical_points.html
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Expand Up @@ -419,7 +419,7 @@ <h2>Challenging Cases<a class="headerlink" href="#Challenging-Cases" title="Perm
<span class="n">grad_func</span> <span class="o">=</span> <span class="n">mol</span><span class="o">.</span><span class="n">compute_gradient</span>
<span class="n">hess_func</span> <span class="o">=</span> <span class="n">mol</span><span class="o">.</span><span class="n">compute_hessian</span>

<span class="n">topo</span> <span class="o">=</span> <span class="n">Topology</span><span class="p">(</span><span class="n">dens_func</span><span class="p">,</span> <span class="n">grad_func</span><span class="p">,</span> <span class="n">hess_func</span><span class="p">,</span> <span class="n">coords</span><span class="o">=</span><span class="n">atom_coords</span><span class="p">)</span>
<span class="n">topo</span> <span class="o">=</span> <span class="n">Topology</span><span class="p">(</span><span class="n">dens_func</span><span class="p">,</span> <span class="n">grad_func</span><span class="p">,</span> <span class="n">hess_func</span><span class="p">,</span> <span class="n">coords</span><span class="o">=</span><span class="n">atom_coords</span><span class="p">,</span> <span class="n">points</span><span class="o">=</span><span class="n">pts</span><span class="p">)</span>
<span class="n">topo</span><span class="o">.</span><span class="n">find_critical_points_vectorized</span><span class="p">(</span><span class="n">atom_coords</span><span class="p">,</span> <span class="n">use_log</span><span class="o">=</span><span class="kc">True</span><span class="p">,</span> <span class="n">verbose</span><span class="o">=</span><span class="kc">False</span><span class="p">)</span>

<span class="nb">print</span><span class="p">(</span><span class="sa">f</span><span class="s2">&quot;Is Poincare-Hopf Equation Satisfied?: </span><span class="si">{</span><span class="n">topo</span><span class="o">.</span><span class="n">poincare_hopf_equation</span><span class="si">}</span><span class="s2">&quot;</span><span class="p">)</span>
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36 changes: 18 additions & 18 deletions critical_points.ipynb
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