Deploying to gh-pages from @ b063802 🚀

docs/_sources/quickstart.rst.txt

@@ -109,11 +109,11 @@ PySCF offers a number of different standard schemes for localizing MOs, e.g., Pi
 
   >>> from pyscf import lo
   >>> occ_orbs = rhf_h2o.mo_coeff[:, rhf_h2o.mo_occ > 0.]
-  >>> fb_h2o = lo.Boys(mol_h2o, occ_orbs, rhf_h2o) # Foster-Boys
-  >>> loc_occ_orbs = fb.kernel()
+  >>> fb_h2o = lo.Boys(mol_h2o, occ_orbs) # Foster-Boys
+  >>> loc_occ_orbs = fb_h2o.kernel()
   >>> virt_orbs = rhf_h2o.mo_coeff[:, rhf_h2o.mo_occ == 0.]
-  >>> pm_h2o = lo.PM(mol_h2o, virt_orbs, rhf_h2o) # Pipek-Mezey
-  >>> loc_virt_orbs = pm.kernel()
+  >>> pm_h2o = lo.PM(mol_h2o, virt_orbs) # Pipek-Mezey
+  >>> loc_virt_orbs = pm_h2o.kernel()
 
 Knizia's intrinsic bond orbitals can be computed as (cf. `local_orb/04-ibo_benzene_cubegen.py <https://github.com/pyscf/pyscf/blob/master/examples/local_orb/04-ibo_benzene_cubegen.py>`_):
 

docs/pyscf_api_docs/pyscf.md.html

@@ -389,7 +389,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <span id="pyscf-md-distributions-module"></span><h2>pyscf.md.distributions module<a class="headerlink" href="#module-pyscf.md.distributions" title="Link to this heading">#</a></h2>
 <dl class="py function">
 <dt class="sig sig-object py" id="pyscf.md.distributions.MaxwellBoltzmannVelocity">
-<span class="sig-prename descclassname"><span class="pre">pyscf.md.distributions.</span></span><span class="sig-name descname"><span class="pre">MaxwellBoltzmannVelocity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">T=298.15</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rng=Generator(PCG64)</span> <span class="pre">at</span> <span class="pre">0x7FAD35050AC0</span></span></em><span class="sig-paren">)</span><a class="reference internal" href="../_modules/pyscf/md/distributions.html#MaxwellBoltzmannVelocity"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pyscf.md.distributions.MaxwellBoltzmannVelocity" title="Link to this definition">#</a></dt>
+<span class="sig-prename descclassname"><span class="pre">pyscf.md.distributions.</span></span><span class="sig-name descname"><span class="pre">MaxwellBoltzmannVelocity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">T=298.15</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rng=Generator(PCG64)</span> <span class="pre">at</span> <span class="pre">0x7F8458FA0AC0</span></span></em><span class="sig-paren">)</span><a class="reference internal" href="../_modules/pyscf/md/distributions.html#MaxwellBoltzmannVelocity"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pyscf.md.distributions.MaxwellBoltzmannVelocity" title="Link to this definition">#</a></dt>
 <dd><p>Computes velocities for a molecular structure using
 a Maxwell-Boltzmann distribution.
 Args:</p>

docs/quickstart.html

@@ -472,11 +472,11 @@ <h1>Quickstart<a class="headerlink" href="#quickstart" title="Link to this headi
 <p>PySCF offers a number of different standard schemes for localizing MOs, e.g., Pipek-Mezey, Foster-Boys, and Edmiston-Ruedenberg (cf. <a class="reference external" href="https://github.com/pyscf/pyscf/blob/master/examples/local_orb/03-split_localization.py">local_orb/03-split_localization.py</a>):</p>
 <div class="doctest highlight-default notranslate"><div class="highlight"><pre><span></span><span class="gp">&gt;&gt;&gt; </span><span class="kn">from</span> <span class="nn">pyscf</span> <span class="kn">import</span> <span class="n">lo</span>
 <span class="gp">&gt;&gt;&gt; </span><span class="n">occ_orbs</span> <span class="o">=</span> <span class="n">rhf_h2o</span><span class="o">.</span><span class="n">mo_coeff</span><span class="p">[:,</span> <span class="n">rhf_h2o</span><span class="o">.</span><span class="n">mo_occ</span> <span class="o">&gt;</span> <span class="mf">0.</span><span class="p">]</span>
-<span class="gp">&gt;&gt;&gt; </span><span class="n">fb_h2o</span> <span class="o">=</span> <span class="n">lo</span><span class="o">.</span><span class="n">Boys</span><span class="p">(</span><span class="n">mol_h2o</span><span class="p">,</span> <span class="n">occ_orbs</span><span class="p">,</span> <span class="n">rhf_h2o</span><span class="p">)</span> <span class="c1"># Foster-Boys</span>
-<span class="gp">&gt;&gt;&gt; </span><span class="n">loc_occ_orbs</span> <span class="o">=</span> <span class="n">fb</span><span class="o">.</span><span class="n">kernel</span><span class="p">()</span>
+<span class="gp">&gt;&gt;&gt; </span><span class="n">fb_h2o</span> <span class="o">=</span> <span class="n">lo</span><span class="o">.</span><span class="n">Boys</span><span class="p">(</span><span class="n">mol_h2o</span><span class="p">,</span> <span class="n">occ_orbs</span><span class="p">)</span> <span class="c1"># Foster-Boys</span>
+<span class="gp">&gt;&gt;&gt; </span><span class="n">loc_occ_orbs</span> <span class="o">=</span> <span class="n">fb_h2o</span><span class="o">.</span><span class="n">kernel</span><span class="p">()</span>
 <span class="gp">&gt;&gt;&gt; </span><span class="n">virt_orbs</span> <span class="o">=</span> <span class="n">rhf_h2o</span><span class="o">.</span><span class="n">mo_coeff</span><span class="p">[:,</span> <span class="n">rhf_h2o</span><span class="o">.</span><span class="n">mo_occ</span> <span class="o">==</span> <span class="mf">0.</span><span class="p">]</span>
-<span class="gp">&gt;&gt;&gt; </span><span class="n">pm_h2o</span> <span class="o">=</span> <span class="n">lo</span><span class="o">.</span><span class="n">PM</span><span class="p">(</span><span class="n">mol_h2o</span><span class="p">,</span> <span class="n">virt_orbs</span><span class="p">,</span> <span class="n">rhf_h2o</span><span class="p">)</span> <span class="c1"># Pipek-Mezey</span>
-<span class="gp">&gt;&gt;&gt; </span><span class="n">loc_virt_orbs</span> <span class="o">=</span> <span class="n">pm</span><span class="o">.</span><span class="n">kernel</span><span class="p">()</span>
+<span class="gp">&gt;&gt;&gt; </span><span class="n">pm_h2o</span> <span class="o">=</span> <span class="n">lo</span><span class="o">.</span><span class="n">PM</span><span class="p">(</span><span class="n">mol_h2o</span><span class="p">,</span> <span class="n">virt_orbs</span><span class="p">)</span> <span class="c1"># Pipek-Mezey</span>
+<span class="gp">&gt;&gt;&gt; </span><span class="n">loc_virt_orbs</span> <span class="o">=</span> <span class="n">pm_h2o</span><span class="o">.</span><span class="n">kernel</span><span class="p">()</span>
 </pre></div>
 </div>
 <p>Knizia’s intrinsic bond orbitals can be computed as (cf. <a class="reference external" href="https://github.com/pyscf/pyscf/blob/master/examples/local_orb/04-ibo_benzene_cubegen.py">local_orb/04-ibo_benzene_cubegen.py</a>):</p>

source/quickstart.rst

@@ -109,11 +109,11 @@ PySCF offers a number of different standard schemes for localizing MOs, e.g., Pi
 
   >>> from pyscf import lo
   >>> occ_orbs = rhf_h2o.mo_coeff[:, rhf_h2o.mo_occ > 0.]
-  >>> fb_h2o = lo.Boys(mol_h2o, occ_orbs, rhf_h2o) # Foster-Boys
-  >>> loc_occ_orbs = fb.kernel()
+  >>> fb_h2o = lo.Boys(mol_h2o, occ_orbs) # Foster-Boys
+  >>> loc_occ_orbs = fb_h2o.kernel()
   >>> virt_orbs = rhf_h2o.mo_coeff[:, rhf_h2o.mo_occ == 0.]
-  >>> pm_h2o = lo.PM(mol_h2o, virt_orbs, rhf_h2o) # Pipek-Mezey
-  >>> loc_virt_orbs = pm.kernel()
+  >>> pm_h2o = lo.PM(mol_h2o, virt_orbs) # Pipek-Mezey
+  >>> loc_virt_orbs = pm_h2o.kernel()
 
 Knizia's intrinsic bond orbitals can be computed as (cf. `local_orb/04-ibo_benzene_cubegen.py <https://github.com/pyscf/pyscf/blob/master/examples/local_orb/04-ibo_benzene_cubegen.py>`_):