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pyscf · May 8, 2024 · cbdab90 · cbdab90
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diff --git a/docs/.buildinfo b/docs/.buildinfo
@@ -1,4 +1,4 @@
 # Sphinx build info version 1
 # This file hashes the configuration used when building these files. When it is not found, a full rebuild will be done.
-config: 0392e0595899ba393dc8e161e0153300
+config: b529d74e42c935ac12de6f9e72ba5f68
 tags: 645f666f9bcd5a90fca523b33c5a78b7
diff --git a/docs/_modules/index.html b/docs/_modules/index.html
@@ -49,8 +49,8 @@
     <link rel="stylesheet" type="text/css" href="../_static/pygments.css?v=92fd9be5" />
     <link rel="stylesheet" type="text/css" href="../_static/material.css?v=79c92029" />
     <link rel="stylesheet" type="text/css" href="../_static/css/pyscf.css?v=9b431c29" />
-    <script src="../_static/documentation_options.js?v=4d935f96"></script>
-    <script src="../_static/doctools.js?v=888ff710"></script>
+    <script src="../_static/documentation_options.js?v=3c4615cf"></script>
+    <script src="../_static/doctools.js?v=9a2dae69"></script>
     <script src="../_static/sphinx_highlight.js?v=dc90522c"></script>
     <script crossorigin="anonymous" integrity="sha256-Ae2Vz/4ePdIu6ZyI/5ZGsYnb+m0JlOmKPjt6XZ9JJkA=" src="https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js"></script>
     <link rel="icon" href="../_static/favicon-32x32.png"/>
@@ -92,7 +92,7 @@
       </div>
       <div class="md-flex__cell md-flex__cell--stretch">
         <div class="md-flex__ellipsis md-header-nav__title" data-md-component="title">
-          <span class="md-header-nav__topic">PySCF 2.4</span>
+          <span class="md-header-nav__topic">PySCF 2.5</span>
           <span class="md-header-nav__topic"> Overview: module code </span>
         </div>
       </div>
@@ -197,7 +197,7 @@
 
     </a>
     <a href="../index.html"
-       title="PySCF">PySCF 2.4</a>
+       title="PySCF">PySCF 2.5</a>
   </label>
     <div class="md-nav__source">
       <a href="https://github.com/pyscf/pyscf/" title="Go to repository" class="md-source" data-md-source="github">
@@ -465,6 +465,7 @@ <h1 id="modules-index--page-root">All modules for which code is available</h1>
 <li><a href="pyscf/grad/ccsd_t.html">pyscf.grad.ccsd_t</a></li>
 <li><a href="pyscf/grad/cisd.html">pyscf.grad.cisd</a></li>
 <li><a href="pyscf/grad/dhf.html">pyscf.grad.dhf</a></li>
+<li><a href="pyscf/grad/dispersion.html">pyscf.grad.dispersion</a></li>
 <li><a href="pyscf/grad/lagrange.html">pyscf.grad.lagrange</a></li>
 <li><a href="pyscf/grad/mp2.html">pyscf.grad.mp2</a></li>
 <li><a href="pyscf/grad/rhf.html">pyscf.grad.rhf</a></li>
@@ -505,7 +506,8 @@ <h1 id="modules-index--page-root">All modules for which code is available</h1>
 <li><a href="pyscf/gw/rpa.html">pyscf.gw.rpa</a></li>
 <li><a href="pyscf/gw/ugw_ac.html">pyscf.gw.ugw_ac</a></li>
 <li><a href="pyscf/gw/urpa.html">pyscf.gw.urpa</a></li>
-</ul><li><a href="pyscf/hessian/rhf.html">pyscf.hessian.rhf</a></li>
+</ul><li><a href="pyscf/hessian/dispersion.html">pyscf.hessian.dispersion</a></li>
+<li><a href="pyscf/hessian/rhf.html">pyscf.hessian.rhf</a></li>
 <li><a href="pyscf/hessian/rks.html">pyscf.hessian.rks</a></li>
 <li><a href="pyscf/hessian/thermo.html">pyscf.hessian.thermo</a></li>
 <li><a href="pyscf/hessian/uhf.html">pyscf.hessian.uhf</a></li>
@@ -526,6 +528,7 @@ <h1 id="modules-index--page-root">All modules for which code is available</h1>
 <li><a href="pyscf/lo/nao.html">pyscf.lo.nao</a></li>
 <li><a href="pyscf/lo/orth.html">pyscf.lo.orth</a></li>
 <li><a href="pyscf/lo/pipek.html">pyscf.lo.pipek</a></li>
+<li><a href="pyscf/lo/pipek_jacobi.html">pyscf.lo.pipek_jacobi</a></li>
 <li><a href="pyscf/lo/vvo.html">pyscf.lo.vvo</a></li>
 <li><a href="pyscf/mcscf.html">pyscf.mcscf</a></li>
 <ul><li><a href="pyscf/mcscf/PiOS.html">pyscf.mcscf.PiOS</a></li>
@@ -560,6 +563,7 @@ <h1 id="modules-index--page-root">All modules for which code is available</h1>
 <li><a href="pyscf/mp/mp2f12_slow.html">pyscf.mp.mp2f12_slow</a></li>
 <li><a href="pyscf/mp/ump2.html">pyscf.mp.ump2</a></li>
 </ul><li><a href="pyscf/mrpt/nevpt2.html">pyscf.mrpt.nevpt2</a></li>
+<li><a href="pyscf/nac/sacasscf.html">pyscf.nac.sacasscf</a></li>
 <li><a href="pyscf/pbc/adc.html">pyscf.pbc.adc</a></li>
 <ul><li><a href="pyscf/pbc/adc/dfadc.html">pyscf.pbc.adc.dfadc</a></li>
 <li><a href="pyscf/pbc/adc/kadc_ao2mo.html">pyscf.pbc.adc.kadc_ao2mo</a></li>
@@ -645,12 +649,13 @@ <h1 id="modules-index--page-root">All modules for which code is available</h1>
 <li><a href="pyscf/pbc/gto/pseudo/pp.html">pyscf.pbc.gto.pseudo.pp</a></li>
 <li><a href="pyscf/pbc/gto/pseudo/pp_int.html">pyscf.pbc.gto.pseudo.pp_int</a></li>
 <li><a href="pyscf/pbc/gto/pseudo/split_GTH_POTENTIALS.html">pyscf.pbc.gto.pseudo.split_GTH_POTENTIALS</a></li>
-<li><a href="pyscf/pbc/gw/kgw_slow.html">pyscf.pbc.gw.kgw_slow</a></li>
+<li><a href="pyscf/pbc/gw.html">pyscf.pbc.gw</a></li>
+<ul><li><a href="pyscf/pbc/gw/kgw_slow.html">pyscf.pbc.gw.kgw_slow</a></li>
 <li><a href="pyscf/pbc/gw/kgw_slow_supercell.html">pyscf.pbc.gw.kgw_slow_supercell</a></li>
 <li><a href="pyscf/pbc/gw/krgw_ac.html">pyscf.pbc.gw.krgw_ac</a></li>
 <li><a href="pyscf/pbc/gw/krgw_cd.html">pyscf.pbc.gw.krgw_cd</a></li>
 <li><a href="pyscf/pbc/gw/kugw_ac.html">pyscf.pbc.gw.kugw_ac</a></li>
-<li><a href="pyscf/pbc/lib/arnoldi.html">pyscf.pbc.lib.arnoldi</a></li>
+</ul><li><a href="pyscf/pbc/lib/arnoldi.html">pyscf.pbc.lib.arnoldi</a></li>
 <li><a href="pyscf/pbc/lib/chkfile.html">pyscf.pbc.lib.chkfile</a></li>
 <li><a href="pyscf/pbc/lib/kpts.html">pyscf.pbc.lib.kpts</a></li>
 <li><a href="pyscf/pbc/lib/kpts_helper.html">pyscf.pbc.lib.kpts_helper</a></li>
@@ -722,6 +727,7 @@ <h1 id="modules-index--page-root">All modules for which code is available</h1>
 <li><a href="pyscf/scf/cphf.html">pyscf.scf.cphf</a></li>
 <li><a href="pyscf/scf/dhf.html">pyscf.scf.dhf</a></li>
 <li><a href="pyscf/scf/diis.html">pyscf.scf.diis</a></li>
+<li><a href="pyscf/scf/dispersion.html">pyscf.scf.dispersion</a></li>
 <li><a href="pyscf/scf/ghf.html">pyscf.scf.ghf</a></li>
 <li><a href="pyscf/scf/ghf_symm.html">pyscf.scf.ghf_symm</a></li>
 <li><a href="pyscf/scf/hf.html">pyscf.scf.hf</a></li>
@@ -803,7 +809,7 @@ <h1 id="modules-index--page-root">All modules for which code is available</h1>
 
           </div>
             Created using
-            <a href="http://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
+            <a href="http://www.sphinx-doc.org/">Sphinx</a> 7.3.7.
              and
             <a href="https://github.com/bashtage/sphinx-material/">Material for
               Sphinx</a>

diff --git a/docs/_modules/pyscf.html b/docs/_modules/pyscf.html
@@ -49,8 +49,8 @@
     <link rel="stylesheet" type="text/css" href="../_static/pygments.css?v=92fd9be5" />
     <link rel="stylesheet" type="text/css" href="../_static/material.css?v=79c92029" />
     <link rel="stylesheet" type="text/css" href="../_static/css/pyscf.css?v=9b431c29" />
-    <script src="../_static/documentation_options.js?v=4d935f96"></script>
-    <script src="../_static/doctools.js?v=888ff710"></script>
+    <script src="../_static/documentation_options.js?v=3c4615cf"></script>
+    <script src="../_static/doctools.js?v=9a2dae69"></script>
     <script src="../_static/sphinx_highlight.js?v=dc90522c"></script>
     <script crossorigin="anonymous" integrity="sha256-Ae2Vz/4ePdIu6ZyI/5ZGsYnb+m0JlOmKPjt6XZ9JJkA=" src="https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js"></script>
     <link rel="icon" href="../_static/favicon-32x32.png"/>
@@ -92,7 +92,7 @@
       </div>
       <div class="md-flex__cell md-flex__cell--stretch">
         <div class="md-flex__ellipsis md-header-nav__title" data-md-component="title">
-          <span class="md-header-nav__topic">PySCF 2.4</span>
+          <span class="md-header-nav__topic">PySCF 2.5</span>
           <span class="md-header-nav__topic"> pyscf </span>
         </div>
       </div>
@@ -198,7 +198,7 @@
 
     </a>
     <a href="../index.html"
-       title="PySCF">PySCF 2.4</a>
+       title="PySCF">PySCF 2.5</a>
   </label>
     <div class="md-nav__source">
       <a href="https://github.com/pyscf/pyscf/" title="Go to repository" class="md-source" data-md-source="github">
@@ -346,7 +346,7 @@ <h1 id="modules-pyscf--page-root">Source code for pyscf</h1><div class="highligh
 
 <span class="sd">'''</span>
 
-<span class="n">__version__</span> <span class="o">=</span> <span class="s1">'2.4.0'</span>
+<span class="n">__version__</span> <span class="o">=</span> <span class="s1">'2.5.0'</span>
 
 <span class="kn">import</span> <span class="nn">os</span>
 <span class="kn">import</span> <span class="nn">sys</span>
@@ -450,7 +450,7 @@ <h1 id="modules-pyscf--page-root">Source code for pyscf</h1><div class="highligh
 
           </div>
             Created using
-            <a href="http://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
+            <a href="http://www.sphinx-doc.org/">Sphinx</a> 7.3.7.
              and
             <a href="https://github.com/bashtage/sphinx-material/">Material for
               Sphinx</a>

diff --git a/docs/_modules/pyscf/adc.html b/docs/_modules/pyscf/adc.html
@@ -49,8 +49,8 @@
     <link rel="stylesheet" type="text/css" href="../../_static/pygments.css?v=92fd9be5" />
     <link rel="stylesheet" type="text/css" href="../../_static/material.css?v=79c92029" />
     <link rel="stylesheet" type="text/css" href="../../_static/css/pyscf.css?v=9b431c29" />
-    <script src="../../_static/documentation_options.js?v=4d935f96"></script>
-    <script src="../../_static/doctools.js?v=888ff710"></script>
+    <script src="../../_static/documentation_options.js?v=3c4615cf"></script>
+    <script src="../../_static/doctools.js?v=9a2dae69"></script>
     <script src="../../_static/sphinx_highlight.js?v=dc90522c"></script>
     <script crossorigin="anonymous" integrity="sha256-Ae2Vz/4ePdIu6ZyI/5ZGsYnb+m0JlOmKPjt6XZ9JJkA=" src="https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js"></script>
     <link rel="icon" href="../../_static/favicon-32x32.png"/>
@@ -92,7 +92,7 @@
       </div>
       <div class="md-flex__cell md-flex__cell--stretch">
         <div class="md-flex__ellipsis md-header-nav__title" data-md-component="title">
-          <span class="md-header-nav__topic">PySCF 2.4</span>
+          <span class="md-header-nav__topic">PySCF 2.5</span>
           <span class="md-header-nav__topic"> pyscf.adc </span>
         </div>
       </div>
@@ -199,7 +199,7 @@
 
     </a>
     <a href="../../index.html"
-       title="PySCF">PySCF 2.4</a>
+       title="PySCF">PySCF 2.5</a>
   </label>
     <div class="md-nav__source">
       <a href="https://github.com/pyscf/pyscf/" title="Go to repository" class="md-source" data-md-source="github">
@@ -335,7 +335,6 @@ <h1 id="modules-pyscf-adc--page-root">Source code for pyscf.adc</h1><div class="
 <span class="sd">===================================</span>
 <span class="sd">'''</span>
 
-<span class="kn">from</span> <span class="nn">pyscf</span> <span class="kn">import</span> <span class="n">scf</span>
 <span class="kn">from</span> <span class="nn">pyscf</span> <span class="kn">import</span> <span class="n">lib</span>
 <span class="kn">from</span> <span class="nn">pyscf.adc</span> <span class="kn">import</span> <span class="n">uadc</span>
 <span class="kn">from</span> <span class="nn">pyscf.adc</span> <span class="kn">import</span> <span class="n">radc</span>
@@ -355,15 +354,15 @@ <h1 id="modules-pyscf-adc--page-root">Source code for pyscf.adc</h1><div class="
     <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="k">if</span> <span class="nb">isinstance</span><span class="p">(</span><span class="n">mf</span><span class="p">,</span> <span class="n">scf</span><span class="o">.</span><span class="n">uhf</span><span class="o">.</span><span class="n">UHF</span><span class="p">):</span>
+    <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">'UHF'</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, 'RADC method does not support ROHF reference. ROHF object '</span>
     <span class="c1">#                    'is converted to UHF object and UADC method is called.')</span>
-    <span class="c1">#    mf = scf.addons.convert_to_uhf(mf)</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="nb">isinstance</span><span class="p">(</span><span class="n">mf</span><span class="p">,</span> <span class="n">scf</span><span class="o">.</span><span class="n">rhf</span><span class="o">.</span><span class="n">RHF</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">'RHF'</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>
         <span class="k">raise</span> <span class="ne">RuntimeError</span><span class="p">(</span><span class="s1">'ADC code only supports RHF, ROHF, and UHF references'</span><span class="p">)</span></div>
@@ -379,10 +378,9 @@ <h1 id="modules-pyscf-adc--page-root">Source code for pyscf.adc</h1><div class="
     <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="kn">from</span> <span class="nn">pyscf.soscf</span> <span class="kn">import</span> <span class="n">newton_ah</span>
-
-    <span class="k">if</span> <span class="nb">isinstance</span><span class="p">(</span><span class="n">mf</span><span class="p">,</span> <span class="n">newton_ah</span><span class="o">.</span><span class="n">_CIAH_SOSCF</span><span class="p">)</span> <span class="ow">or</span> <span class="ow">not</span> <span class="nb">isinstance</span><span class="p">(</span><span class="n">mf</span><span class="p">,</span> <span class="n">scf</span><span class="o">.</span><span class="n">uhf</span><span class="o">.</span><span class="n">UHF</span><span class="p">):</span>
-        <span class="n">mf</span> <span class="o">=</span> <span class="n">scf</span><span class="o">.</span><span class="n">addons</span><span class="o">.</span><span class="n">convert_to_uhf</span><span class="p">(</span><span class="n">mf</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">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">'UHF'</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>
 
@@ -397,10 +395,9 @@ <h1 id="modules-pyscf-adc--page-root">Source code for pyscf.adc</h1><div class="
     <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="kn">from</span> <span class="nn">pyscf.soscf</span> <span class="kn">import</span> <span class="n">newton_ah</span>
-
-    <span class="k">if</span> <span class="nb">isinstance</span><span class="p">(</span><span class="n">mf</span><span class="p">,</span> <span class="n">newton_ah</span><span class="o">.</span><span class="n">_CIAH_SOSCF</span><span class="p">)</span> <span class="ow">or</span> <span class="ow">not</span> <span class="nb">isinstance</span><span class="p">(</span><span class="n">mf</span><span class="p">,</span> <span class="n">scf</span><span class="o">.</span><span class="n">rhf</span><span class="o">.</span><span class="n">RHF</span><span class="p">):</span>
-        <span class="n">mf</span> <span class="o">=</span> <span class="n">scf</span><span class="o">.</span><span class="n">addons</span><span class="o">.</span><span class="n">convert_to_rhf</span><span class="p">(</span><span class="n">mf</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">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">'RHF'</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_rhf</span><span class="p">()</span>
 
     <span class="k">return</span> <span class="n">radc</span><span class="o">.</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></div>
 
@@ -430,7 +427,7 @@ <h1 id="modules-pyscf-adc--page-root">Source code for pyscf.adc</h1><div class="
 
           </div>
             Created using
-            <a href="http://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
+            <a href="http://www.sphinx-doc.org/">Sphinx</a> 7.3.7.
              and
             <a href="https://github.com/bashtage/sphinx-material/">Material for
               Sphinx</a>