Deploying to gh-pages from @ 0f1ac8e 🚀

Author: tberkel

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: b529d74e42c935ac12de6f9e72ba5f68
+config: 1881ce1e47f02ba9240198dfc7796feb
 tags: 645f666f9bcd5a90fca523b33c5a78b7

docs/_modules/index.html

@@ -49,7 +49,7 @@
     <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=3c4615cf"></script>
+    <script src="../_static/documentation_options.js?v=0a414f3d"></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>
@@ -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 2.5</span>
+          <span class="md-header-nav__topic">PySCF 2.6</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 2.5</a>
+       title="PySCF">PySCF 2.6</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">
@@ -412,7 +412,8 @@ <h1 id="modules-index--page-root">All modules for which code is available</h1>
 <li><a href="pyscf/df/outcore.html">pyscf.df.outcore</a></li>
 <li><a href="pyscf/df/r_incore.html">pyscf.df.r_incore</a></li>
 </ul><li><a href="pyscf/dft.html">pyscf.dft</a></li>
-<ul><li><a href="pyscf/dft/dks.html">pyscf.dft.dks</a></li>
+<ul><li><a href="pyscf/dft/LebedevGrid.html">pyscf.dft.LebedevGrid</a></li>
+<li><a href="pyscf/dft/dks.html">pyscf.dft.dks</a></li>
 <li><a href="pyscf/dft/gen_grid.html">pyscf.dft.gen_grid</a></li>
 <li><a href="pyscf/dft/gks.html">pyscf.dft.gks</a></li>
 <li><a href="pyscf/dft/gks_symm.html">pyscf.dft.gks_symm</a></li>
@@ -629,7 +630,10 @@ <h1 id="modules-index--page-root">All modules for which code is available</h1>
 <li><a href="pyscf/pbc/dft/kukspu.html">pyscf.pbc.dft.kukspu</a></li>
 <li><a href="pyscf/pbc/dft/kukspu_ksymm.html">pyscf.pbc.dft.kukspu_ksymm</a></li>
 <li><a href="pyscf/pbc/dft/multigrid.html">pyscf.pbc.dft.multigrid</a></li>
-<li><a href="pyscf/pbc/dft/numint.html">pyscf.pbc.dft.numint</a></li>
+<ul><li><a href="pyscf/pbc/dft/multigrid/multigrid.html">pyscf.pbc.dft.multigrid.multigrid</a></li>
+<li><a href="pyscf/pbc/dft/multigrid/multigrid_pair.html">pyscf.pbc.dft.multigrid.multigrid_pair</a></li>
+<li><a href="pyscf/pbc/dft/multigrid/pp.html">pyscf.pbc.dft.multigrid.pp</a></li>
+</ul><li><a href="pyscf/pbc/dft/numint.html">pyscf.pbc.dft.numint</a></li>
 <li><a href="pyscf/pbc/dft/numint2c.html">pyscf.pbc.dft.numint2c</a></li>
 <li><a href="pyscf/pbc/dft/rks.html">pyscf.pbc.dft.rks</a></li>
 <li><a href="pyscf/pbc/dft/roks.html">pyscf.pbc.dft.roks</a></li>
@@ -640,12 +644,18 @@ <h1 id="modules-index--page-root">All modules for which code is available</h1>
 <li><a href="pyscf/pbc/grad/krks.html">pyscf.pbc.grad.krks</a></li>
 <li><a href="pyscf/pbc/grad/kuhf.html">pyscf.pbc.grad.kuhf</a></li>
 <li><a href="pyscf/pbc/grad/kuks.html">pyscf.pbc.grad.kuks</a></li>
+<li><a href="pyscf/pbc/grad/rhf.html">pyscf.pbc.grad.rhf</a></li>
+<li><a href="pyscf/pbc/grad/rks.html">pyscf.pbc.grad.rks</a></li>
+<li><a href="pyscf/pbc/grad/uhf.html">pyscf.pbc.grad.uhf</a></li>
+<li><a href="pyscf/pbc/grad/uks.html">pyscf.pbc.grad.uks</a></li>
 <li><a href="pyscf/pbc/gto/basis/split_BASIS_MOLOPT.html">pyscf.pbc.gto.basis.split_BASIS_MOLOPT</a></li>
 <li><a href="pyscf/pbc/gto/basis/split_GTH_BASIS_SETS.html">pyscf.pbc.gto.basis.split_GTH_BASIS_SETS</a></li>
 <li><a href="pyscf/pbc/gto/basis/split_HFX_BASIS.html">pyscf.pbc.gto.basis.split_HFX_BASIS</a></li>
 <li><a href="pyscf/pbc/gto/cell.html">pyscf.pbc.gto.cell</a></li>
 <li><a href="pyscf/pbc/gto/ecp.html">pyscf.pbc.gto.ecp</a></li>
 <li><a href="pyscf/pbc/gto/eval_gto.html">pyscf.pbc.gto.eval_gto</a></li>
+<li><a href="pyscf/pbc/gto/ewald_methods.html">pyscf.pbc.gto.ewald_methods</a></li>
+<li><a href="pyscf/pbc/gto/neighborlist.html">pyscf.pbc.gto.neighborlist</a></li>
 <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>
@@ -722,6 +732,7 @@ <h1 id="modules-index--page-root">All modules for which code is available</h1>
 <ul><li><a href="pyscf/scf/_response_functions.html">pyscf.scf._response_functions</a></li>
 <li><a href="pyscf/scf/addons.html">pyscf.scf.addons</a></li>
 <li><a href="pyscf/scf/atom_hf.html">pyscf.scf.atom_hf</a></li>
+<li><a href="pyscf/scf/atom_hf_pp.html">pyscf.scf.atom_hf_pp</a></li>
 <li><a href="pyscf/scf/atom_ks.html">pyscf.scf.atom_ks</a></li>
 <li><a href="pyscf/scf/chkfile.html">pyscf.scf.chkfile</a></li>
 <li><a href="pyscf/scf/cphf.html">pyscf.scf.cphf</a></li>
@@ -743,9 +754,16 @@ <h1 id="modules-index--page-root">All modules for which code is available</h1>
 <li><a href="pyscf/sgx/sgx_jk.html">pyscf.sgx.sgx_jk</a></li>
 <li><a href="pyscf/solvent.html">pyscf.solvent</a></li>
 <ul><li><a href="pyscf/solvent/ddcosmo.html">pyscf.solvent.ddcosmo</a></li>
-<li><a href="pyscf/solvent/ddcosmo_grad.html">pyscf.solvent.ddcosmo_grad</a></li>
 <li><a href="pyscf/solvent/ddpcm.html">pyscf.solvent.ddpcm</a></li>
+<li><a href="pyscf/solvent/grad/ddcosmo_grad.html">pyscf.solvent.grad.ddcosmo_grad</a></li>
+<li><a href="pyscf/solvent/grad/pcm.html">pyscf.solvent.grad.pcm</a></li>
+<li><a href="pyscf/solvent/grad/smd.html">pyscf.solvent.grad.smd</a></li>
+<li><a href="pyscf/solvent/hessian/pcm.html">pyscf.solvent.hessian.pcm</a></li>
+<li><a href="pyscf/solvent/hessian/smd.html">pyscf.solvent.hessian.smd</a></li>
+<li><a href="pyscf/solvent/hessian/smd_experiment.html">pyscf.solvent.hessian.smd_experiment</a></li>
 <li><a href="pyscf/solvent/pcm.html">pyscf.solvent.pcm</a></li>
+<li><a href="pyscf/solvent/smd.html">pyscf.solvent.smd</a></li>
+<li><a href="pyscf/solvent/smd_experiment.html">pyscf.solvent.smd_experiment</a></li>
 </ul><li><a href="pyscf/soscf/ciah.html">pyscf.soscf.ciah</a></li>
 <li><a href="pyscf/soscf/newton_ah.html">pyscf.soscf.newton_ah</a></li>
 <li><a href="pyscf/symm/Dmatrix.html">pyscf.symm.Dmatrix</a></li>

docs/_modules/pyscf.html

@@ -49,7 +49,7 @@
     <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=3c4615cf"></script>
+    <script src="../_static/documentation_options.js?v=0a414f3d"></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>
@@ -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 2.5</span>
+          <span class="md-header-nav__topic">PySCF 2.6</span>
           <span class="md-header-nav__topic"> pyscf </span>
         </div>
       </div>
@@ -198,7 +198,7 @@
 
     </a>
     <a href="../index.html"
-       title="PySCF">PySCF 2.5</a>
+       title="PySCF">PySCF 2.6</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">'2.5.0'</span>
+<span class="n">__version__</span> <span class="o">=</span> <span class="s1">'2.6.1'</span>
 
 <span class="kn">import</span> <span class="nn">os</span>
 <span class="kn">import</span> <span class="nn">sys</span>

docs/_modules/pyscf/adc.html

@@ -49,7 +49,7 @@
     <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=3c4615cf"></script>
+    <script src="../../_static/documentation_options.js?v=0a414f3d"></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>
@@ -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 2.5</span>
+          <span class="md-header-nav__topic">PySCF 2.6</span>
           <span class="md-header-nav__topic"> pyscf.adc </span>
         </div>
       </div>
@@ -199,7 +199,7 @@
 
     </a>
     <a href="../../index.html"
-       title="PySCF">PySCF 2.5</a>
+       title="PySCF">PySCF 2.6</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">
@@ -390,8 +390,6 @@ <h1 id="modules-pyscf-adc--page-root">Source code for pyscf.adc</h1><div class="
 <div class="viewcode-block" id="RADC">
 <a class="viewcode-back" href="../../pyscf_api_docs/pyscf.adc.html#pyscf.adc.RADC">[docs]</a>
 <span class="k">def</span> <span class="nf">RADC</span><span class="p">(</span><span class="n">mf</span><span class="p">,</span> <span class="n">frozen</span><span class="o">=</span><span class="kc">None</span><span class="p">,</span> <span class="n">mo_coeff</span><span class="o">=</span><span class="kc">None</span><span class="p">,</span> <span class="n">mo_occ</span><span class="o">=</span><span class="kc">None</span><span class="p">):</span>
-    <span class="vm">__doc__</span> <span class="o">=</span> <span class="n">radc</span><span class="o">.</span><span class="n">RADC</span><span class="o">.</span><span class="vm">__doc__</span>
-
     <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>
 

docs/_modules/pyscf/adc/dfadc.html

@@ -49,7 +49,7 @@
     <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=3c4615cf"></script>
+    <script src="../../../_static/documentation_options.js?v=0a414f3d"></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>
@@ -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 2.5</span>
+          <span class="md-header-nav__topic">PySCF 2.6</span>
           <span class="md-header-nav__topic"> pyscf.adc.dfadc </span>
         </div>
       </div>
@@ -200,7 +200,7 @@
 
     </a>
     <a href="../../../index.html"
-       title="PySCF">PySCF 2.5</a>
+       title="PySCF">PySCF 2.6</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">

docs/_modules/pyscf/adc/radc.html

@@ -49,7 +49,7 @@
     <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=3c4615cf"></script>
+    <script src="../../../_static/documentation_options.js?v=0a414f3d"></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>
@@ -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 2.5</span>
+          <span class="md-header-nav__topic">PySCF 2.6</span>
           <span class="md-header-nav__topic"> pyscf.adc.radc </span>
         </div>
       </div>
@@ -200,7 +200,7 @@
 
     </a>
     <a href="../../../index.html"
-       title="PySCF">PySCF 2.5</a>
+       title="PySCF">PySCF 2.6</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">

docs/_modules/pyscf/adc/radc_amplitudes.html

@@ -49,7 +49,7 @@
     <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=3c4615cf"></script>
+    <script src="../../../_static/documentation_options.js?v=0a414f3d"></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>
@@ -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 2.5</span>
+          <span class="md-header-nav__topic">PySCF 2.6</span>
           <span class="md-header-nav__topic"> pyscf.adc.radc_amplitudes </span>
         </div>
       </div>
@@ -200,7 +200,7 @@
 
     </a>
     <a href="../../../index.html"
-       title="PySCF">PySCF 2.5</a>
+       title="PySCF">PySCF 2.6</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">

docs/_modules/pyscf/adc/radc_ao2mo.html

@@ -49,7 +49,7 @@
     <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=3c4615cf"></script>
+    <script src="../../../_static/documentation_options.js?v=0a414f3d"></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>
@@ -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 2.5</span>
+          <span class="md-header-nav__topic">PySCF 2.6</span>
           <span class="md-header-nav__topic"> pyscf.adc.radc_ao2mo </span>
         </div>
       </div>
@@ -200,7 +200,7 @@
 
     </a>
     <a href="../../../index.html"
-       title="PySCF">PySCF 2.5</a>
+       title="PySCF">PySCF 2.6</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">

docs/_modules/pyscf/adc/radc_ea.html

@@ -49,7 +49,7 @@
     <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=3c4615cf"></script>
+    <script src="../../../_static/documentation_options.js?v=0a414f3d"></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>
@@ -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 2.5</span>
+          <span class="md-header-nav__topic">PySCF 2.6</span>
           <span class="md-header-nav__topic"> pyscf.adc.radc_ea </span>
         </div>
       </div>
@@ -200,7 +200,7 @@
 
     </a>
     <a href="../../../index.html"
-       title="PySCF">PySCF 2.5</a>
+       title="PySCF">PySCF 2.6</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">