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pyscf · Sep 29, 2024 · 970bd9a · 970bd9a
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diff --git a/docs/_modules/index.html b/docs/_modules/index.html
@@ -28,15 +28,15 @@
 <link rel="preload" as="font" type="font/woff2" crossorigin href="../_static/vendor/fontawesome/6.5.2/webfonts/fa-regular-400.woff2" />
 
     <link rel="stylesheet" type="text/css" href="../_static/pygments.css?v=92fd9be5" />
-    <link rel="stylesheet" type="text/css" href="../_static/sphinx-design.min.css?v=87e54e7c" />
+    <link rel="stylesheet" type="text/css" href="../_static/sphinx-design.min.css?v=95c83b7e" />
     <link rel="stylesheet" type="text/css" href="../_static/css/pyscf-pst.css?v=ed6b5f64" />
 
   <!-- Pre-loaded scripts that we'll load fully later -->
   <link rel="preload" as="script" href="../_static/scripts/bootstrap.js?digest=dfe6caa3a7d634c4db9b" />
 <link rel="preload" as="script" href="../_static/scripts/pydata-sphinx-theme.js?digest=dfe6caa3a7d634c4db9b" />
   <script src="../_static/vendor/fontawesome/6.5.2/js/all.min.js?digest=dfe6caa3a7d634c4db9b"></script>
 
-    <script src="../_static/documentation_options.js?v=3db9c557"></script>
+    <script src="../_static/documentation_options.js?v=dfec817d"></script>
     <script src="../_static/doctools.js?v=9a2dae69"></script>
     <script src="../_static/sphinx_highlight.js?v=dc90522c"></script>
     <script src="../_static/design-tabs.js?v=f930bc37"></script>
@@ -472,6 +472,7 @@ <h1>All modules for which code is available</h1>
 <li><a href="pyscf/data/nucprop.html">pyscf.data.nucprop</a></li>
 <li><a href="pyscf/df.html">pyscf.df</a></li>
 <ul><li><a href="pyscf/df/addons.html">pyscf.df.addons</a></li>
+<li><a href="pyscf/df/autoaux.html">pyscf.df.autoaux</a></li>
 <li><a href="pyscf/df/df.html">pyscf.df.df</a></li>
 <li><a href="pyscf/df/df_jk.html">pyscf.df.df_jk</a></li>
 <li><a href="pyscf/df/grad/casdm2_util.html">pyscf.df.grad.casdm2_util</a></li>
@@ -564,7 +565,8 @@ <h1>All modules for which code is available</h1>
 <li><a href="pyscf/grad/uks.html">pyscf.grad.uks</a></li>
 <li><a href="pyscf/grad/ump2.html">pyscf.grad.ump2</a></li>
 <li><a href="pyscf/gto/basis.html">pyscf.gto.basis</a></li>
-<ul><li><a href="pyscf/gto/basis/parse_bfd_pp.html">pyscf.gto.basis.parse_bfd_pp</a></li>
+<ul><li><a href="pyscf/gto/basis/bse.html">pyscf.gto.basis.bse</a></li>
+<li><a href="pyscf/gto/basis/parse_bfd_pp.html">pyscf.gto.basis.parse_bfd_pp</a></li>
 <li><a href="pyscf/gto/basis/parse_cp2k.html">pyscf.gto.basis.parse_cp2k</a></li>
 <li><a href="pyscf/gto/basis/parse_cp2k_pp.html">pyscf.gto.basis.parse_cp2k_pp</a></li>
 <li><a href="pyscf/gto/basis/parse_gaussian.html">pyscf.gto.basis.parse_gaussian</a></li>

diff --git a/docs/_modules/pyscf.html b/docs/_modules/pyscf.html
@@ -28,15 +28,15 @@
 <link rel="preload" as="font" type="font/woff2" crossorigin href="../_static/vendor/fontawesome/6.5.2/webfonts/fa-regular-400.woff2" />
 
     <link rel="stylesheet" type="text/css" href="../_static/pygments.css?v=92fd9be5" />
-    <link rel="stylesheet" type="text/css" href="../_static/sphinx-design.min.css?v=87e54e7c" />
+    <link rel="stylesheet" type="text/css" href="../_static/sphinx-design.min.css?v=95c83b7e" />
     <link rel="stylesheet" type="text/css" href="../_static/css/pyscf-pst.css?v=ed6b5f64" />
 
   <!-- Pre-loaded scripts that we'll load fully later -->
   <link rel="preload" as="script" href="../_static/scripts/bootstrap.js?digest=dfe6caa3a7d634c4db9b" />
 <link rel="preload" as="script" href="../_static/scripts/pydata-sphinx-theme.js?digest=dfe6caa3a7d634c4db9b" />
   <script src="../_static/vendor/fontawesome/6.5.2/js/all.min.js?digest=dfe6caa3a7d634c4db9b"></script>
 
-    <script src="../_static/documentation_options.js?v=3db9c557"></script>
+    <script src="../_static/documentation_options.js?v=dfec817d"></script>
     <script src="../_static/doctools.js?v=9a2dae69"></script>
     <script src="../_static/sphinx_highlight.js?v=dc90522c"></script>
     <script src="../_static/design-tabs.js?v=f930bc37"></script>
@@ -427,7 +427,7 @@ <h1>Source code for pyscf</h1><div class="highlight"><pre>
 
 <span class="sd">&#39;&#39;&#39;</span>
 
-<span class="n">__version__</span> <span class="o">=</span> <span class="s1">&#39;2.6.2&#39;</span>
+<span class="n">__version__</span> <span class="o">=</span> <span class="s1">&#39;2.7.0&#39;</span>
 
 <span class="kn">import</span> <span class="nn">os</span>
 <span class="kn">import</span> <span class="nn">sys</span>
@@ -448,7 +448,7 @@ <h1>Source code for pyscf</h1><div class="highlight"><pre>
                     <span class="n">__path__</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">os</span><span class="o">.</span><span class="n">path</span><span class="o">.</span><span class="n">join</span><span class="p">(</span><span class="n">p</span><span class="p">,</span> <span class="n">f</span><span class="p">,</span> <span class="s1">&#39;pyscf&#39;</span><span class="p">))</span>
                 <span class="k">del</span> <span class="n">f</span>
         <span class="k">elif</span> <span class="n">os</span><span class="o">.</span><span class="n">path</span><span class="o">.</span><span class="n">exists</span><span class="p">(</span><span class="n">p</span><span class="p">):</span>
-            <span class="c1"># Load all moduels defined inside the file PYSCF_EXT_PATH</span>
+            <span class="c1"># Load all modules defined inside the file PYSCF_EXT_PATH</span>
             <span class="k">with</span> <span class="nb">open</span><span class="p">(</span><span class="n">p</span><span class="p">,</span> <span class="s1">&#39;r&#39;</span><span class="p">)</span> <span class="k">as</span> <span class="n">f</span><span class="p">:</span>
                 <span class="n">__path__</span><span class="o">.</span><span class="n">extend</span><span class="p">(</span><span class="n">f</span><span class="o">.</span><span class="n">read</span><span class="p">()</span><span class="o">.</span><span class="n">splitlines</span><span class="p">())</span>
             <span class="k">del</span> <span class="n">f</span>

diff --git a/docs/_modules/pyscf/adc.html b/docs/_modules/pyscf/adc.html
@@ -28,15 +28,15 @@
 <link rel="preload" as="font" type="font/woff2" crossorigin href="../../_static/vendor/fontawesome/6.5.2/webfonts/fa-regular-400.woff2" />
 
     <link rel="stylesheet" type="text/css" href="../../_static/pygments.css?v=92fd9be5" />
-    <link rel="stylesheet" type="text/css" href="../../_static/sphinx-design.min.css?v=87e54e7c" />
+    <link rel="stylesheet" type="text/css" href="../../_static/sphinx-design.min.css?v=95c83b7e" />
     <link rel="stylesheet" type="text/css" href="../../_static/css/pyscf-pst.css?v=ed6b5f64" />
 
   <!-- Pre-loaded scripts that we'll load fully later -->
   <link rel="preload" as="script" href="../../_static/scripts/bootstrap.js?digest=dfe6caa3a7d634c4db9b" />
 <link rel="preload" as="script" href="../../_static/scripts/pydata-sphinx-theme.js?digest=dfe6caa3a7d634c4db9b" />
   <script src="../../_static/vendor/fontawesome/6.5.2/js/all.min.js?digest=dfe6caa3a7d634c4db9b"></script>
 
-    <script src="../../_static/documentation_options.js?v=3db9c557"></script>
+    <script src="../../_static/documentation_options.js?v=dfec817d"></script>
     <script src="../../_static/doctools.js?v=9a2dae69"></script>
     <script src="../../_static/sphinx_highlight.js?v=dc90522c"></script>
     <script src="../../_static/design-tabs.js?v=f930bc37"></script>
@@ -439,12 +439,8 @@ <h1>Source code for pyscf.adc</h1><div class="highlight"><pre>
 
     <span class="k">if</span> <span class="n">mf</span><span class="o">.</span><span class="n">istype</span><span class="p">(</span><span class="s1">&#39;UHF&#39;</span><span class="p">):</span>
         <span class="k">return</span> <span class="n">UADC</span><span class="p">(</span><span class="n">mf</span><span class="p">,</span> <span class="n">frozen</span><span class="p">,</span> <span class="n">mo_coeff</span><span class="p">,</span> <span class="n">mo_occ</span><span class="p">)</span>
-    <span class="c1">#elif isinstance(mf, scf.rohf.ROHF):</span>
-    <span class="c1">#    lib.logger.warn(mf, &#39;RADC method does not support ROHF reference. ROHF object &#39;</span>
-    <span class="c1">#                    &#39;is converted to UHF object and UADC method is called.&#39;)</span>
-    <span class="c1">#    mf = mf.to_uhf(mf)</span>
-    <span class="c1">#    return UADC(mf, frozen, mo_coeff, mo_occ)</span>
-    <span class="c1"># TODO add ROHF functionality</span>
+    <span class="k">elif</span> <span class="n">mf</span><span class="o">.</span><span class="n">istype</span><span class="p">(</span><span class="s1">&#39;ROHF&#39;</span><span class="p">):</span>
+        <span class="k">return</span> <span class="n">UADC</span><span class="p">(</span><span class="n">mf</span><span class="p">,</span> <span class="n">frozen</span><span class="p">,</span> <span class="n">mo_coeff</span><span class="p">,</span> <span class="n">mo_occ</span><span class="p">)</span>
     <span class="k">elif</span> <span class="n">mf</span><span class="o">.</span><span class="n">istype</span><span class="p">(</span><span class="s1">&#39;RHF&#39;</span><span class="p">):</span>
         <span class="k">return</span> <span class="n">RADC</span><span class="p">(</span><span class="n">mf</span><span class="p">,</span> <span class="n">frozen</span><span class="p">,</span> <span class="n">mo_coeff</span><span class="p">,</span> <span class="n">mo_occ</span><span class="p">)</span>
     <span class="k">else</span> <span class="p">:</span>
@@ -461,8 +457,7 @@ <h1>Source code for pyscf.adc</h1><div class="highlight"><pre>
     <span class="k">if</span> <span class="ow">not</span> <span class="p">(</span><span class="n">frozen</span> <span class="ow">is</span> <span class="kc">None</span> <span class="ow">or</span> <span class="n">frozen</span> <span class="o">==</span> <span class="mi">0</span><span class="p">):</span>
         <span class="k">raise</span> <span class="ne">NotImplementedError</span>
 
-    <span class="n">mf</span> <span class="o">=</span> <span class="n">mf</span><span class="o">.</span><span class="n">remove_soscf</span><span class="p">()</span>
-    <span class="k">if</span> <span class="ow">not</span> <span class="n">mf</span><span class="o">.</span><span class="n">istype</span><span class="p">(</span><span class="s1">&#39;UHF&#39;</span><span class="p">):</span>
+    <span class="k">if</span> <span class="ow">not</span> <span class="p">(</span><span class="n">mf</span><span class="o">.</span><span class="n">istype</span><span class="p">(</span><span class="s1">&#39;UHF&#39;</span><span class="p">)</span> <span class="ow">or</span> <span class="n">mf</span><span class="o">.</span><span class="n">istype</span><span class="p">(</span><span class="s1">&#39;ROHF&#39;</span><span class="p">)):</span>
         <span class="n">mf</span> <span class="o">=</span> <span class="n">mf</span><span class="o">.</span><span class="n">to_uhf</span><span class="p">()</span>
 
     <span class="k">return</span> <span class="n">uadc</span><span class="o">.</span><span class="n">UADC</span><span class="p">(</span><span class="n">mf</span><span class="p">,</span> <span class="n">frozen</span><span class="p">,</span> <span class="n">mo_coeff</span><span class="p">,</span> <span class="n">mo_occ</span><span class="p">)</span></div>