Skip to content

Commit cbdab90

Browse files
sunqmsunqm
committed
Deploying to gh-pages from @ 3a90fcd 🚀
1 parent 95b992c commit cbdab90

File tree

623 files changed

+11809
-6025
lines changed

Some content is hidden

Large Commits have some content hidden by default. Use the searchbox below for content that may be hidden.

623 files changed

+11809
-6025
lines changed

‎docs/.buildinfo

+1-1
Original file line numberDiff line numberDiff line change
@@ -1,4 +1,4 @@
11
# Sphinx build info version 1
22
# This file hashes the configuration used when building these files. When it is not found, a full rebuild will be done.
3-
config: 0392e0595899ba393dc8e161e0153300
3+
config: b529d74e42c935ac12de6f9e72ba5f68
44
tags: 645f666f9bcd5a90fca523b33c5a78b7

‎docs/_modules/index.html

+14-8
Original file line numberDiff line numberDiff line change
@@ -49,8 +49,8 @@
4949
<link rel="stylesheet" type="text/css" href="../_static/pygments.css?v=92fd9be5" />
5050
<link rel="stylesheet" type="text/css" href="../_static/material.css?v=79c92029" />
5151
<link rel="stylesheet" type="text/css" href="../_static/css/pyscf.css?v=9b431c29" />
52-
<script src="../_static/documentation_options.js?v=4d935f96"></script>
53-
<script src="../_static/doctools.js?v=888ff710"></script>
52+
<script src="../_static/documentation_options.js?v=3c4615cf"></script>
53+
<script src="../_static/doctools.js?v=9a2dae69"></script>
5454
<script src="../_static/sphinx_highlight.js?v=dc90522c"></script>
5555
<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>
5656
<link rel="icon" href="../_static/favicon-32x32.png"/>
@@ -92,7 +92,7 @@
9292
</div>
9393
<div class="md-flex__cell md-flex__cell--stretch">
9494
<div class="md-flex__ellipsis md-header-nav__title" data-md-component="title">
95-
<span class="md-header-nav__topic">PySCF 2.4</span>
95+
<span class="md-header-nav__topic">PySCF 2.5</span>
9696
<span class="md-header-nav__topic"> Overview: module code </span>
9797
</div>
9898
</div>
@@ -197,7 +197,7 @@
197197

198198
</a>
199199
<a href="../index.html"
200-
title="PySCF">PySCF 2.4</a>
200+
title="PySCF">PySCF 2.5</a>
201201
</label>
202202
<div class="md-nav__source">
203203
<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>
465465
<li><a href="pyscf/grad/ccsd_t.html">pyscf.grad.ccsd_t</a></li>
466466
<li><a href="pyscf/grad/cisd.html">pyscf.grad.cisd</a></li>
467467
<li><a href="pyscf/grad/dhf.html">pyscf.grad.dhf</a></li>
468+
<li><a href="pyscf/grad/dispersion.html">pyscf.grad.dispersion</a></li>
468469
<li><a href="pyscf/grad/lagrange.html">pyscf.grad.lagrange</a></li>
469470
<li><a href="pyscf/grad/mp2.html">pyscf.grad.mp2</a></li>
470471
<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>
505506
<li><a href="pyscf/gw/rpa.html">pyscf.gw.rpa</a></li>
506507
<li><a href="pyscf/gw/ugw_ac.html">pyscf.gw.ugw_ac</a></li>
507508
<li><a href="pyscf/gw/urpa.html">pyscf.gw.urpa</a></li>
508-
</ul><li><a href="pyscf/hessian/rhf.html">pyscf.hessian.rhf</a></li>
509+
</ul><li><a href="pyscf/hessian/dispersion.html">pyscf.hessian.dispersion</a></li>
510+
<li><a href="pyscf/hessian/rhf.html">pyscf.hessian.rhf</a></li>
509511
<li><a href="pyscf/hessian/rks.html">pyscf.hessian.rks</a></li>
510512
<li><a href="pyscf/hessian/thermo.html">pyscf.hessian.thermo</a></li>
511513
<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>
526528
<li><a href="pyscf/lo/nao.html">pyscf.lo.nao</a></li>
527529
<li><a href="pyscf/lo/orth.html">pyscf.lo.orth</a></li>
528530
<li><a href="pyscf/lo/pipek.html">pyscf.lo.pipek</a></li>
531+
<li><a href="pyscf/lo/pipek_jacobi.html">pyscf.lo.pipek_jacobi</a></li>
529532
<li><a href="pyscf/lo/vvo.html">pyscf.lo.vvo</a></li>
530533
<li><a href="pyscf/mcscf.html">pyscf.mcscf</a></li>
531534
<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>
560563
<li><a href="pyscf/mp/mp2f12_slow.html">pyscf.mp.mp2f12_slow</a></li>
561564
<li><a href="pyscf/mp/ump2.html">pyscf.mp.ump2</a></li>
562565
</ul><li><a href="pyscf/mrpt/nevpt2.html">pyscf.mrpt.nevpt2</a></li>
566+
<li><a href="pyscf/nac/sacasscf.html">pyscf.nac.sacasscf</a></li>
563567
<li><a href="pyscf/pbc/adc.html">pyscf.pbc.adc</a></li>
564568
<ul><li><a href="pyscf/pbc/adc/dfadc.html">pyscf.pbc.adc.dfadc</a></li>
565569
<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>
645649
<li><a href="pyscf/pbc/gto/pseudo/pp.html">pyscf.pbc.gto.pseudo.pp</a></li>
646650
<li><a href="pyscf/pbc/gto/pseudo/pp_int.html">pyscf.pbc.gto.pseudo.pp_int</a></li>
647651
<li><a href="pyscf/pbc/gto/pseudo/split_GTH_POTENTIALS.html">pyscf.pbc.gto.pseudo.split_GTH_POTENTIALS</a></li>
648-
<li><a href="pyscf/pbc/gw/kgw_slow.html">pyscf.pbc.gw.kgw_slow</a></li>
652+
<li><a href="pyscf/pbc/gw.html">pyscf.pbc.gw</a></li>
653+
<ul><li><a href="pyscf/pbc/gw/kgw_slow.html">pyscf.pbc.gw.kgw_slow</a></li>
649654
<li><a href="pyscf/pbc/gw/kgw_slow_supercell.html">pyscf.pbc.gw.kgw_slow_supercell</a></li>
650655
<li><a href="pyscf/pbc/gw/krgw_ac.html">pyscf.pbc.gw.krgw_ac</a></li>
651656
<li><a href="pyscf/pbc/gw/krgw_cd.html">pyscf.pbc.gw.krgw_cd</a></li>
652657
<li><a href="pyscf/pbc/gw/kugw_ac.html">pyscf.pbc.gw.kugw_ac</a></li>
653-
<li><a href="pyscf/pbc/lib/arnoldi.html">pyscf.pbc.lib.arnoldi</a></li>
658+
</ul><li><a href="pyscf/pbc/lib/arnoldi.html">pyscf.pbc.lib.arnoldi</a></li>
654659
<li><a href="pyscf/pbc/lib/chkfile.html">pyscf.pbc.lib.chkfile</a></li>
655660
<li><a href="pyscf/pbc/lib/kpts.html">pyscf.pbc.lib.kpts</a></li>
656661
<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>
722727
<li><a href="pyscf/scf/cphf.html">pyscf.scf.cphf</a></li>
723728
<li><a href="pyscf/scf/dhf.html">pyscf.scf.dhf</a></li>
724729
<li><a href="pyscf/scf/diis.html">pyscf.scf.diis</a></li>
730+
<li><a href="pyscf/scf/dispersion.html">pyscf.scf.dispersion</a></li>
725731
<li><a href="pyscf/scf/ghf.html">pyscf.scf.ghf</a></li>
726732
<li><a href="pyscf/scf/ghf_symm.html">pyscf.scf.ghf_symm</a></li>
727733
<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>
803809

804810
</div>
805811
Created using
806-
<a href="http://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
812+
<a href="http://www.sphinx-doc.org/">Sphinx</a> 7.3.7.
807813
and
808814
<a href="https://github.com/bashtage/sphinx-material/">Material for
809815
Sphinx</a>

‎docs/_modules/pyscf.html

+6-6
Original file line numberDiff line numberDiff line change
@@ -49,8 +49,8 @@
4949
<link rel="stylesheet" type="text/css" href="../_static/pygments.css?v=92fd9be5" />
5050
<link rel="stylesheet" type="text/css" href="../_static/material.css?v=79c92029" />
5151
<link rel="stylesheet" type="text/css" href="../_static/css/pyscf.css?v=9b431c29" />
52-
<script src="../_static/documentation_options.js?v=4d935f96"></script>
53-
<script src="../_static/doctools.js?v=888ff710"></script>
52+
<script src="../_static/documentation_options.js?v=3c4615cf"></script>
53+
<script src="../_static/doctools.js?v=9a2dae69"></script>
5454
<script src="../_static/sphinx_highlight.js?v=dc90522c"></script>
5555
<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>
5656
<link rel="icon" href="../_static/favicon-32x32.png"/>
@@ -92,7 +92,7 @@
9292
</div>
9393
<div class="md-flex__cell md-flex__cell--stretch">
9494
<div class="md-flex__ellipsis md-header-nav__title" data-md-component="title">
95-
<span class="md-header-nav__topic">PySCF 2.4</span>
95+
<span class="md-header-nav__topic">PySCF 2.5</span>
9696
<span class="md-header-nav__topic"> pyscf </span>
9797
</div>
9898
</div>
@@ -198,7 +198,7 @@
198198

199199
</a>
200200
<a href="../index.html"
201-
title="PySCF">PySCF 2.4</a>
201+
title="PySCF">PySCF 2.5</a>
202202
</label>
203203
<div class="md-nav__source">
204204
<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
346346

347347
<span class="sd">'''</span>
348348

349-
<span class="n">__version__</span> <span class="o">=</span> <span class="s1">'2.4.0'</span>
349+
<span class="n">__version__</span> <span class="o">=</span> <span class="s1">'2.5.0'</span>
350350

351351
<span class="kn">import</span> <span class="nn">os</span>
352352
<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
450450

451451
</div>
452452
Created using
453-
<a href="http://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
453+
<a href="http://www.sphinx-doc.org/">Sphinx</a> 7.3.7.
454454
and
455455
<a href="https://github.com/bashtage/sphinx-material/">Material for
456456
Sphinx</a>

‎docs/_modules/pyscf/adc.html

+14-17
Original file line numberDiff line numberDiff line change
@@ -49,8 +49,8 @@
4949
<link rel="stylesheet" type="text/css" href="../../_static/pygments.css?v=92fd9be5" />
5050
<link rel="stylesheet" type="text/css" href="../../_static/material.css?v=79c92029" />
5151
<link rel="stylesheet" type="text/css" href="../../_static/css/pyscf.css?v=9b431c29" />
52-
<script src="../../_static/documentation_options.js?v=4d935f96"></script>
53-
<script src="../../_static/doctools.js?v=888ff710"></script>
52+
<script src="../../_static/documentation_options.js?v=3c4615cf"></script>
53+
<script src="../../_static/doctools.js?v=9a2dae69"></script>
5454
<script src="../../_static/sphinx_highlight.js?v=dc90522c"></script>
5555
<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>
5656
<link rel="icon" href="../../_static/favicon-32x32.png"/>
@@ -92,7 +92,7 @@
9292
</div>
9393
<div class="md-flex__cell md-flex__cell--stretch">
9494
<div class="md-flex__ellipsis md-header-nav__title" data-md-component="title">
95-
<span class="md-header-nav__topic">PySCF 2.4</span>
95+
<span class="md-header-nav__topic">PySCF 2.5</span>
9696
<span class="md-header-nav__topic"> pyscf.adc </span>
9797
</div>
9898
</div>
@@ -199,7 +199,7 @@
199199

200200
</a>
201201
<a href="../../index.html"
202-
title="PySCF">PySCF 2.4</a>
202+
title="PySCF">PySCF 2.5</a>
203203
</label>
204204
<div class="md-nav__source">
205205
<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="
335335
<span class="sd">===================================</span>
336336
<span class="sd">'''</span>
337337

338-
<span class="kn">from</span> <span class="nn">pyscf</span> <span class="kn">import</span> <span class="n">scf</span>
339338
<span class="kn">from</span> <span class="nn">pyscf</span> <span class="kn">import</span> <span class="n">lib</span>
340339
<span class="kn">from</span> <span class="nn">pyscf.adc</span> <span class="kn">import</span> <span class="n">uadc</span>
341340
<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="
355354
<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>
356355
<span class="k">raise</span> <span class="ne">NotImplementedError</span>
357356

358-
<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>
357+
<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>
359358
<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>
360359
<span class="c1">#elif isinstance(mf, scf.rohf.ROHF):</span>
361360
<span class="c1"># lib.logger.warn(mf, 'RADC method does not support ROHF reference. ROHF object '</span>
362361
<span class="c1"># 'is converted to UHF object and UADC method is called.')</span>
363-
<span class="c1"># mf = scf.addons.convert_to_uhf(mf)</span>
362+
<span class="c1"># mf = mf.to_uhf(mf)</span>
364363
<span class="c1"># return UADC(mf, frozen, mo_coeff, mo_occ)</span>
365364
<span class="c1"># TODO add ROHF functionality</span>
366-
<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>
365+
<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>
367366
<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>
368367
<span class="k">else</span> <span class="p">:</span>
369368
<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="
379378
<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>
380379
<span class="k">raise</span> <span class="ne">NotImplementedError</span>
381380

382-
<span class="kn">from</span> <span class="nn">pyscf.soscf</span> <span class="kn">import</span> <span class="n">newton_ah</span>
383-
384-
<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>
385-
<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>
381+
<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>
382+
<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>
383+
<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>
386384

387385
<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>
388386

@@ -397,10 +395,9 @@ <h1 id="modules-pyscf-adc--page-root">Source code for pyscf.adc</h1><div class="
397395
<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>
398396
<span class="k">raise</span> <span class="ne">NotImplementedError</span>
399397

400-
<span class="kn">from</span> <span class="nn">pyscf.soscf</span> <span class="kn">import</span> <span class="n">newton_ah</span>
401-
402-
<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>
403-
<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>
398+
<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>
399+
<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>
400+
<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>
404401

405402
<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>
406403

@@ -430,7 +427,7 @@ <h1 id="modules-pyscf-adc--page-root">Source code for pyscf.adc</h1><div class="
430427

431428
</div>
432429
Created using
433-
<a href="http://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
430+
<a href="http://www.sphinx-doc.org/">Sphinx</a> 7.3.7.
434431
and
435432
<a href="https://github.com/bashtage/sphinx-material/">Material for
436433
Sphinx</a>

0 commit comments

Comments
 (0)