<!DOCTYPE html> <html class="writer-html5" lang="en" data-content_root="../"> <head> <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" /> <meta name="viewport" content="width=device-width, initial-scale=1.0" /> <title>grogupy package — grogupy 1.0.0 documentation</title> <link rel="stylesheet" type="text/css" href="../_static/pygments.css?v=80d5e7a1" /> <link rel="stylesheet" type="text/css" href="../_static/css/theme.css?v=e59714d7" /> <link rel="stylesheet" type="text/css" href="../_static/sphinx-design.min.css?v=95c83b7e" /> <script src="../_static/jquery.js?v=5d32c60e"></script> <script src="../_static/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script> <script src="../_static/documentation_options.js?v=8d563738"></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> <script 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class="caption-text">Getting started</span></p> <ul> <li class="toctree-l1"><a class="reference internal" href="../introduction.html">Introduction</a></li> <li class="toctree-l1"><a class="reference internal" href="../quickstart/index.html">Quickstart</a></li> <li class="toctree-l1"><a class="reference internal" href="../cite.html">Citing grogupy</a></li> </ul> <p class="caption" role="heading"><span class="caption-text">User Guide</span></p> <ul> <li class="toctree-l1"><a class="reference internal" href="../tutorials/index.html">Tutorials</a></li> </ul> <p class="caption" role="heading"><span class="caption-text">Advanced usage</span></p> <ul class="current"> <li class="toctree-l1"><a class="reference internal" href="modules.html">src</a></li> <li class="toctree-l1 current"><a class="current reference internal" href="#">grogupy package</a><ul> <li class="toctree-l2"><a class="reference internal" href="#submodules">Submodules</a><ul> <li class="toctree-l3"><a class="reference internal" href="grogupy.core.html">grogupy.core module</a></li> <li class="toctree-l3"><a class="reference internal" href="grogupy.grogu.html">grogupy.grogu module</a></li> <li class="toctree-l3"><a class="reference internal" href="grogupy.io.html">grogupy.io module</a></li> <li class="toctree-l3"><a class="reference internal" href="grogupy.magnetism.html">grogupy.magnetism module</a></li> <li class="toctree-l3"><a class="reference internal" href="grogupy.utilities.html">grogupy.utilities module</a></li> </ul> </li> <li class="toctree-l2"><a class="reference internal" href="#module-grogupy">Module contents</a></li> </ul> </li> <li class="toctree-l1"><a class="reference internal" href="environment.html">Environment variables</a></li> </ul> <p class="caption" role="heading"><span class="caption-text">Development</span></p> <ul> <li class="toctree-l1"><a class="reference internal" href="../dev/index.html">Contributing to grogupy</a></li> </ul> <p class="caption" role="heading"><span class="caption-text">Extras</span></p> <ul> <li class="toctree-l1"><a class="reference internal" href="../changelog/index.html">Changelog</a></li> <li class="toctree-l1"><a class="reference internal" href="../bibliography.html">Bibliography</a></li> </ul> </div> </div> </nav> <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" > <i data-toggle="wy-nav-top" class="fa fa-bars"></i> <a href="../index.html">grogupy</a> </nav> <div class="wy-nav-content"> <div class="rst-content"> <div role="navigation" aria-label="Page navigation"> <ul class="wy-breadcrumbs"> <li><a href="../index.html" class="icon icon-home" aria-label="Home"></a></li> <li class="breadcrumb-item"><a href="modules.html">src</a></li> <li class="breadcrumb-item active">grogupy package</li> <li class="wy-breadcrumbs-aside"> <a href="../_sources/implementation/grogupy.rst.txt" rel="nofollow"> View page source</a> </li> </ul> <hr/> </div> <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article"> <div itemprop="articleBody"> <section id="grogupy-package"> <h1>grogupy package<a class="headerlink" href="#grogupy-package" title="Link to this heading"></a></h1> <section id="submodules"> <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this heading"></a></h2> <div class="toctree-wrapper compound"> <ul> <li class="toctree-l1"><a class="reference internal" href="grogupy.core.html">grogupy.core module</a><ul> <li class="toctree-l2"><a class="reference internal" href="grogupy.core.html#grogupy.core.build_hh_ss"><code class="docutils literal notranslate"><span class="pre">build_hh_ss()</span></code></a></li> <li class="toctree-l2"><a class="reference internal" href="grogupy.core.html#grogupy.core.calc_Vu"><code class="docutils literal notranslate"><span class="pre">calc_Vu()</span></code></a></li> <li class="toctree-l2"><a class="reference internal" href="grogupy.core.html#grogupy.core.onsite_projection"><code class="docutils literal notranslate"><span class="pre">onsite_projection()</span></code></a></li> <li class="toctree-l2"><a class="reference internal" href="grogupy.core.html#grogupy.core.parallel_Gk"><code class="docutils literal notranslate"><span class="pre">parallel_Gk()</span></code></a></li> <li class="toctree-l2"><a class="reference internal" href="grogupy.core.html#grogupy.core.remove_clutter_for_save"><code class="docutils literal notranslate"><span class="pre">remove_clutter_for_save()</span></code></a></li> <li class="toctree-l2"><a class="reference internal" href="grogupy.core.html#grogupy.core.sequential_GK"><code class="docutils literal notranslate"><span class="pre">sequential_GK()</span></code></a></li> <li class="toctree-l2"><a class="reference internal" href="grogupy.core.html#grogupy.core.setup_pairs_and_magnetic_entities"><code class="docutils literal notranslate"><span class="pre">setup_pairs_and_magnetic_entities()</span></code></a></li> </ul> </li> <li class="toctree-l1"><a class="reference internal" href="grogupy.grogu.html">grogupy.grogu module</a><ul> <li class="toctree-l2"><a class="reference internal" href="grogupy.grogu.html#grogupy.grogu.main"><code class="docutils literal notranslate"><span class="pre">main()</span></code></a></li> </ul> </li> <li class="toctree-l1"><a class="reference internal" href="grogupy.io.html">grogupy.io module</a><ul> <li class="toctree-l2"><a class="reference internal" href="grogupy.io.html#grogupy.io.load_pickle"><code class="docutils literal notranslate"><span class="pre">load_pickle()</span></code></a></li> <li class="toctree-l2"><a class="reference internal" href="grogupy.io.html#grogupy.io.print_atoms_and_pairs"><code class="docutils literal notranslate"><span class="pre">print_atoms_and_pairs()</span></code></a></li> <li class="toctree-l2"><a class="reference internal" href="grogupy.io.html#grogupy.io.print_job_description"><code class="docutils literal notranslate"><span class="pre">print_job_description()</span></code></a></li> <li class="toctree-l2"><a class="reference internal" href="grogupy.io.html#grogupy.io.print_parameters"><code class="docutils literal notranslate"><span class="pre">print_parameters()</span></code></a></li> <li class="toctree-l2"><a class="reference internal" href="grogupy.io.html#grogupy.io.print_runtime_information"><code class="docutils literal notranslate"><span class="pre">print_runtime_information()</span></code></a></li> <li class="toctree-l2"><a class="reference internal" href="grogupy.io.html#grogupy.io.save_pickle"><code class="docutils literal notranslate"><span class="pre">save_pickle()</span></code></a></li> </ul> </li> <li class="toctree-l1"><a class="reference internal" href="grogupy.magnetism.html">grogupy.magnetism module</a><ul> <li class="toctree-l2"><a class="reference internal" href="grogupy.magnetism.html#grogupy.magnetism.blow_up_orbindx"><code class="docutils literal notranslate"><span class="pre">blow_up_orbindx()</span></code></a></li> <li class="toctree-l2"><a class="reference internal" href="grogupy.magnetism.html#grogupy.magnetism.calculate_anisotropy_tensor"><code class="docutils literal notranslate"><span class="pre">calculate_anisotropy_tensor()</span></code></a></li> <li class="toctree-l2"><a class="reference internal" href="grogupy.magnetism.html#grogupy.magnetism.calculate_exchange_tensor"><code class="docutils literal notranslate"><span class="pre">calculate_exchange_tensor()</span></code></a></li> <li class="toctree-l2"><a class="reference internal" href="grogupy.magnetism.html#grogupy.magnetism.parse_magnetic_entity"><code class="docutils literal notranslate"><span class="pre">parse_magnetic_entity()</span></code></a></li> <li class="toctree-l2"><a class="reference internal" href="grogupy.magnetism.html#grogupy.magnetism.spin_tracer"><code class="docutils literal notranslate"><span class="pre">spin_tracer()</span></code></a></li> </ul> </li> <li class="toctree-l1"><a class="reference internal" href="grogupy.utilities.html">grogupy.utilities module</a><ul> <li class="toctree-l2"><a class="reference internal" href="grogupy.utilities.html#grogupy.utilities.RotM"><code class="docutils literal notranslate"><span class="pre">RotM()</span></code></a></li> <li class="toctree-l2"><a class="reference internal" href="grogupy.utilities.html#grogupy.utilities.RotMa2b"><code class="docutils literal notranslate"><span class="pre">RotMa2b()</span></code></a></li> <li class="toctree-l2"><a class="reference internal" href="grogupy.utilities.html#grogupy.utilities.commutator"><code class="docutils literal notranslate"><span class="pre">commutator()</span></code></a></li> <li class="toctree-l2"><a class="reference internal" href="grogupy.utilities.html#grogupy.utilities.crossM"><code class="docutils literal notranslate"><span class="pre">crossM()</span></code></a></li> <li class="toctree-l2"><a class="reference internal" href="grogupy.utilities.html#grogupy.utilities.hsk"><code class="docutils literal notranslate"><span class="pre">hsk()</span></code></a></li> <li class="toctree-l2"><a class="reference internal" href="grogupy.utilities.html#grogupy.utilities.int_de_ke"><code class="docutils literal notranslate"><span class="pre">int_de_ke()</span></code></a></li> <li class="toctree-l2"><a class="reference internal" href="grogupy.utilities.html#grogupy.utilities.make_contour"><code class="docutils literal notranslate"><span class="pre">make_contour()</span></code></a></li> <li class="toctree-l2"><a class="reference internal" href="grogupy.utilities.html#grogupy.utilities.make_kset"><code class="docutils literal notranslate"><span class="pre">make_kset()</span></code></a></li> <li class="toctree-l2"><a class="reference internal" href="grogupy.utilities.html#grogupy.utilities.read_siesta_emin"><code class="docutils literal notranslate"><span class="pre">read_siesta_emin()</span></code></a></li> <li class="toctree-l2"><a class="reference internal" href="grogupy.utilities.html#grogupy.utilities.tau_u"><code class="docutils literal notranslate"><span class="pre">tau_u()</span></code></a></li> </ul> </li> </ul> </div> </section> <section id="module-grogupy"> <span id="module-contents"></span><h2>Module contents<a class="headerlink" href="#module-grogupy" title="Link to this heading"></a></h2> </section> </section> </div> </div> <footer><div class="rst-footer-buttons" role="navigation" aria-label="Footer"> <a href="modules.html" class="btn btn-neutral float-left" title="src" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a> <a href="grogupy.core.html" class="btn btn-neutral float-right" title="grogupy.core module" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right" aria-hidden="true"></span></a> </div> <hr/> <div 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