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4876 lines
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HTML
4876 lines
206 KiB
HTML
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<title>Index — Quantum Package 2.0 documentation</title>
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<a href="index.html" class="icon icon-home"> Quantum Package
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</a>
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<div class="version">
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2.0
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</div>
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<div role="search">
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<p class="caption"><span class="caption-text">Introduction</span></p>
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<ul>
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<li class="toctree-l1"><a class="reference internal" href="intro/install.html">Installation</a></li>
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<li class="toctree-l1"><a class="reference internal" href="intro/selected_ci.html">Selected Configuration Interaction</a></li>
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</ul>
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<p class="caption"><span class="caption-text">User's guide</span></p>
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<ul>
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<li class="toctree-l1"><a class="reference internal" href="users_guide/quickstart.html">Quick-start guide</a></li>
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<li class="toctree-l1"><a class="reference internal" href="users_guide/interfaces.html">Interfaces</a></li>
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<li class="toctree-l1"><a class="reference internal" href="users_guide/excited_states.html">Excited states</a></li>
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<li class="toctree-l1"><a class="reference internal" href="users_guide/natural_orbitals.html">Natural orbitals</a></li>
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<li class="toctree-l1"><a class="reference internal" href="users_guide/printing.html">Printing the near-<abbr title="Full Configuration Interaction">FCI</abbr> wave function</a></li>
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<li class="toctree-l1"><a class="reference internal" href="users_guide/plugins.html">Working with external plugins</a></li>
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<li class="toctree-l1"><a class="reference internal" href="users_guide/qp_plugins.html">qp_plugins</a></li>
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<li class="toctree-l1"><a class="reference internal" href="users_guide/index.html">Index of commands</a></li>
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<li class="toctree-l1"><a class="reference internal" href="users_guide/index.html#index-of-programs">Index of programs</a></li>
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</ul>
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<p class="caption"><span class="caption-text">Programmer's guide</span></p>
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<ul>
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<li class="toctree-l1"><a class="reference internal" href="programmers_guide/programming.html">Programming in the <em>Quantum Package</em></a></li>
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<li class="toctree-l1"><a class="reference internal" href="programmers_guide/ezfio.html">EZFIO</a></li>
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<li class="toctree-l1"><a class="reference internal" href="programmers_guide/plugins.html">Developing plugins</a></li>
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<li class="toctree-l1"><a class="reference internal" href="programmers_guide/index.html">Index for programmers</a></li>
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<li class="toctree-l1"><a class="reference internal" href="programmers_guide/plugins.html">Developing plugins</a></li>
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</ul>
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<p class="caption"><span class="caption-text">Appendix</span></p>
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<ul>
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<li class="toctree-l1"><a class="reference internal" href="appendix/benchmarks.html">Benchmarks</a></li>
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<li class="toctree-l1"><a class="reference internal" href="appendix/research.html">Some research made with the <em>Quantum Package</em></a></li>
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<li class="toctree-l1"><a class="reference internal" href="appendix/license.html">License</a></li>
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<li class="toctree-l1"><a class="reference internal" href="appendix/contributors.html">Contributors</a></li>
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<hr/>
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<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
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<div itemprop="articleBody">
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<h1 id="index">Index</h1>
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<div class="genindex-jumpbox">
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<a href="#Symbols"><strong>Symbols</strong></a>
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| <a href="#A"><strong>A</strong></a>
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| <a href="#B"><strong>B</strong></a>
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| <a href="#C"><strong>C</strong></a>
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| <a href="#D"><strong>D</strong></a>
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| <a href="#E"><strong>E</strong></a>
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| <a href="#F"><strong>F</strong></a>
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| <a href="#G"><strong>G</strong></a>
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| <a href="#H"><strong>H</strong></a>
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| <a href="#I"><strong>I</strong></a>
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| <a href="#K"><strong>K</strong></a>
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| <a href="#L"><strong>L</strong></a>
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| <a href="#M"><strong>M</strong></a>
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| <a href="#N"><strong>N</strong></a>
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| <a href="#O"><strong>O</strong></a>
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| <a href="#P"><strong>P</strong></a>
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| <a href="#Q"><strong>Q</strong></a>
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| <a href="#R"><strong>R</strong></a>
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| <a href="#S"><strong>S</strong></a>
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| <a href="#T"><strong>T</strong></a>
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| <a href="#U"><strong>U</strong></a>
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| <a href="#V"><strong>V</strong></a>
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| <a href="#W"><strong>W</strong></a>
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| <a href="#Z"><strong>Z</strong></a>
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</div>
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<h2 id="Symbols">Symbols</h2>
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<table style="width: 100%" class="indextable genindextable"><tr>
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<td style="width: 33%; vertical-align: top;"><ul>
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<li>
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-a
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<ul>
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<li><a href="programmers_guide/qp_test.html#cmdoption-qp-test-a">qp_test command line option</a>
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</li>
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</ul></li>
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<li>
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-a, --act=<range>
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<ul>
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<li><a href="users_guide/qp_set_mo_class.html#cmdoption-qp-set-mo-class-a">qp_set_mo_class command line option</a>
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</li>
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</ul></li>
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<li>
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-a, --au
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<ul>
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<li><a href="users_guide/qp_create_ezfio_from_xyz.html#cmdoption-qp-create-ezfio-a">qp_create_ezfio command line option</a>
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</li>
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</ul></li>
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<li>
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-b, --basis=<string>
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<ul>
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<li><a href="users_guide/qp_create_ezfio_from_xyz.html#cmdoption-qp-create-ezfio-b">qp_create_ezfio command line option</a>
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</li>
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</ul></li>
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<li>
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-c <file>, --config <file>
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<ul>
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<li><a href="users_guide/configure.html#cmdoption-configure-c">configure command line option</a>
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</li>
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</ul></li>
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<li>
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-c, --cancel
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<ul>
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<li><a href="users_guide/qp_stop.html#cmdoption-qp-stop-c">qp_stop command line option</a>
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</li>
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</ul></li>
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<li>
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-c, --charge=<int>
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<ul>
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<li><a href="users_guide/qp_create_ezfio_from_xyz.html#cmdoption-qp-create-ezfio-c">qp_create_ezfio command line option</a>
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</li>
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</ul></li>
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<li>
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-c, --check
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<ul>
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<li><a href="users_guide/qp_edit.html#cmdoption-qp-edit-c">qp_edit command line option</a>
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</li>
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</ul></li>
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<li>
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-c, --core=<range>
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<ul>
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<li><a href="users_guide/qp_set_mo_class.html#cmdoption-qp-set-mo-class-c">qp_set_mo_class command line option</a>
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</li>
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</ul></li>
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<li>
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-d, --del=<range>
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<ul>
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<li><a href="users_guide/qp_set_mo_class.html#cmdoption-qp-set-mo-class-d">qp_set_mo_class command line option</a>
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</li>
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</ul></li>
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<li>
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-d, --dummy=<float>
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<ul>
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<li><a href="users_guide/qp_create_ezfio_from_xyz.html#cmdoption-qp-create-ezfio-d">qp_create_ezfio command line option</a>
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</li>
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</ul></li>
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<li>
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-h
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<ul>
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<li><a href="programmers_guide/qp_name.html#cmdoption-qp-name-h">qp_name command line option</a>
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</li>
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</ul></li>
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<li>
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-h, --help
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<ul>
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<li><a href="users_guide/configure.html#cmdoption-configure-h">configure command line option</a>
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</li>
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<li><a href="users_guide/qp_create_ezfio_from_xyz.html#cmdoption-qp-create-ezfio-h">qp_create_ezfio command line option</a>
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</li>
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<li><a href="users_guide/qp_edit.html#cmdoption-qp-edit-h">qp_edit command line option</a>
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</li>
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<li><a href="users_guide/qp_export_as_tgz.html#cmdoption-qp-export-as-tgz-h">qp_export_as_tgz command line option</a>
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</li>
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<li><a href="users_guide/qp_run.html#cmdoption-qp-run-h">qp_run command line option</a>
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</li>
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</ul></li>
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<li>
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-i <package>, --install <package>
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<ul>
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<li><a href="users_guide/configure.html#cmdoption-configure-i">configure command line option</a>
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</li>
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</ul></li>
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<li>
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-i, --inact=<range>
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<ul>
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<li><a href="users_guide/qp_set_mo_class.html#cmdoption-qp-set-mo-class-i">qp_set_mo_class command line option</a>
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</li>
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</ul></li>
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<li>
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-i, --installed
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<ul>
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<li><a href="users_guide/qp_plugins.html#cmdoption-qp-plugins-i">qp_plugins command line option</a>
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</li>
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</ul></li>
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<li>
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-m, --multiplicity=<int>
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<ul>
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<li><a href="users_guide/qp_create_ezfio_from_xyz.html#cmdoption-qp-create-ezfio-m">qp_create_ezfio command line option</a>
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</li>
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</ul></li>
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</ul></td>
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<td style="width: 33%; vertical-align: top;"><ul>
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<li>
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-n, --name=<plugin_name>
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<ul>
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<li><a href="users_guide/qp_plugins.html#cmdoption-qp-plugins-n">qp_plugins command line option</a>
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</li>
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</ul></li>
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<li>
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-n, --ndet=<int>
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<ul>
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<li><a href="users_guide/qp_edit.html#cmdoption-qp-edit-n">qp_edit command line option</a>
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</li>
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</ul></li>
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<li>
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-o, --output=EZFIO_DIR
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<ul>
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<li><a href="users_guide/qp_convert_output_to_ezfio.html#cmdoption-qp-convert-output-to-ezfio-o">qp_convert_output_to_ezfio command line option</a>
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</li>
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<li><a href="users_guide/qp_create_ezfio_from_xyz.html#cmdoption-qp-create-ezfio-o">qp_create_ezfio command line option</a>
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</li>
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</ul></li>
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<li>
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-p <string>, --prefix=<string>
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<ul>
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<li><a href="users_guide/qp_run.html#cmdoption-qp-run-p">qp_run command line option</a>
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</li>
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</ul></li>
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<li>
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-p <string>, --pseudo=<string>
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<ul>
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<li><a href="users_guide/qp_create_ezfio_from_xyz.html#cmdoption-qp-create-ezfio-p">qp_create_ezfio command line option</a>
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</li>
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</ul></li>
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<li>
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-q
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<ul>
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<li><a href="users_guide/qp_set_frozen_core.html#cmdoption-qp-set-frozen-core-q">qp_set_frozen_core command line option</a>
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</li>
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</ul></li>
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<li>
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-q, --query
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<ul>
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<li><a href="users_guide/qp_set_mo_class.html#cmdoption-qp-set-mo-class-q">qp_set_mo_class command line option</a>
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</li>
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<li><a href="users_guide/qp_stop.html#cmdoption-qp-stop-q">qp_stop command line option</a>
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</li>
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</ul></li>
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<li>
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-q, --repositories
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<ul>
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<li><a href="users_guide/qp_plugins.html#cmdoption-qp-plugins-q">qp_plugins command line option</a>
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</li>
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</ul></li>
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<li>
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-r <new_name> --rename=<new_name>
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<ul>
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<li><a href="programmers_guide/qp_name.html#cmdoption-qp-name-r">qp_name command line option</a>
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</li>
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</ul></li>
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<li>
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-r, --repository=<repo>
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<ul>
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<li><a href="users_guide/qp_plugins.html#cmdoption-qp-plugins-r">qp_plugins command line option</a>
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</li>
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</ul></li>
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<li>
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-s, --slave
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<ul>
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<li><a href="users_guide/qp_run.html#cmdoption-qp-run-s">qp_run command line option</a>
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</li>
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</ul></li>
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<li>
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-s, --state=<range>
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<ul>
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<li><a href="users_guide/qp_edit.html#cmdoption-qp-edit-s">qp_edit command line option</a>
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</li>
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</ul></li>
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<li>
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-u, --uninstalled
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<ul>
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<li><a href="users_guide/qp_plugins.html#cmdoption-qp-plugins-u">qp_plugins command line option</a>
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</li>
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</ul></li>
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<li>
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-v
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<ul>
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<li><a href="programmers_guide/qp_test.html#cmdoption-qp-test-v">qp_test command line option</a>
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</li>
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</ul></li>
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<li>
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-v, --virt=<range>
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<ul>
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<li><a href="users_guide/qp_set_mo_class.html#cmdoption-qp-set-mo-class-v">qp_set_mo_class command line option</a>
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</li>
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</ul></li>
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<li>
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-x, --cart
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<ul>
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<li><a href="users_guide/qp_create_ezfio_from_xyz.html#cmdoption-qp-create-ezfio-x">qp_create_ezfio command line option</a>
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</li>
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</ul></li>
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<li>
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[<provider_name>]
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<ul>
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<li><a href="programmers_guide/ezfio.html#cmdoption-arg-provider-name">command line option</a>
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</li>
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</ul></li>
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</ul></td>
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</tr></table>
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<h2 id="A">A</h2>
|
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<table style="width: 100%" class="indextable genindextable"><tr>
|
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<td style="width: 33%; vertical-align: top;"><ul>
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<li><a href="modules/utils.html#c.a_coef:">a_coef: (C function)</a>
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</li>
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<li><a href="modules/determinants.html#c.a_operator:">a_operator: (C function)</a>
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</li>
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<li><a href="modules/determinants.html#c.a_operator_two_e:">a_operator_two_e: (C function)</a>
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</li>
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<li><a href="modules/determinants.html#c.abs_psi_coef_max">abs_psi_coef_max (C variable)</a>
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</li>
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<li><a href="modules/determinants.html#c.abs_psi_coef_min">abs_psi_coef_min (C variable)</a>
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|
</li>
|
|
<li><a href="modules/determinants.html#c.ac_operator:">ac_operator: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.ac_operator_two_e:">ac_operator_two_e: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.act_bitmask">act_bitmask (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_ints.html#c.add_integrals_to_map:">add_integrals_to_map: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_erf_ints.html#c.add_integrals_to_map_erf:">add_integrals_to_map_erf: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_ints.html#c.add_integrals_to_map_no_exit_34:">add_integrals_to_map_no_exit_34: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_ints.html#c.add_integrals_to_map_three_indices:">add_integrals_to_map_three_indices: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.add_poly:">add_poly: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.add_poly_multiply:">add_poly_multiply: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.add_task_to_taskserver:">add_task_to_taskserver: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.add_to_selection_buffer:">add_to_selection_buffer: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/becke_numerical_grid.html#c.alpha_knowles">alpha_knowles (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/becke_numerical_grid.html#c.angular_quadrature_points">angular_quadrature_points (C variable)</a>
|
|
</li>
|
|
<li>
|
|
ao_basis
|
|
|
|
<ul>
|
|
<li><a href="modules/ao_basis.html#cmdoption-ao-basis-arg-ao-basis">ao_basis command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
ao_basis command line option
|
|
|
|
<ul>
|
|
<li><a href="modules/ao_basis.html#cmdoption-ao-basis-arg-ao-basis">ao_basis</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#cmdoption-ao-basis-arg-ao-cartesian">ao_cartesian</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#cmdoption-ao-basis-arg-ao-coef">ao_coef</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#cmdoption-ao-basis-arg-ao-expo">ao_expo</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#cmdoption-ao-basis-arg-ao-md5">ao_md5</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#cmdoption-ao-basis-arg-ao-nucl">ao_nucl</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#cmdoption-ao-basis-arg-ao-num">ao_num</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#cmdoption-ao-basis-arg-ao-power">ao_power</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#cmdoption-ao-basis-arg-ao-prim-num">ao_prim_num</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#cmdoption-ao-basis-arg-ao-prim-num-max">ao_prim_num_max</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.ao_cart_to_sphe_coef">ao_cart_to_sphe_coef (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.ao_cart_to_sphe_inv">ao_cart_to_sphe_inv (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.ao_cart_to_sphe_num">ao_cart_to_sphe_num (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.ao_cart_to_sphe_overlap">ao_cart_to_sphe_overlap (C variable)</a>
|
|
</li>
|
|
<li>
|
|
ao_cartesian
|
|
|
|
<ul>
|
|
<li><a href="modules/ao_basis.html#cmdoption-ao-basis-arg-ao-cartesian">ao_basis command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
ao_coef
|
|
|
|
<ul>
|
|
<li><a href="modules/ao_basis.html#cmdoption-ao-basis-arg-ao-coef">ao_basis command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/ao_basis.html#c.ao_coef_normalization_factor">ao_coef_normalization_factor (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#c.ao_coef_normalization_libint_factor">ao_coef_normalization_libint_factor (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#c.ao_coef_normalized">ao_coef_normalized (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#c.ao_coef_normalized_ordered">ao_coef_normalized_ordered (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#c.ao_coef_normalized_ordered_transp">ao_coef_normalized_ordered_transp (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#c.ao_coef_normalized_ordered_transp_per_nucl">ao_coef_normalized_ordered_transp_per_nucl (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.ao_deriv2_x">ao_deriv2_x (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.ao_deriv2_y">ao_deriv2_y (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.ao_deriv2_z">ao_deriv2_z (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.ao_deriv_1_x">ao_deriv_1_x (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.ao_deriv_1_y">ao_deriv_1_y (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.ao_deriv_1_z">ao_deriv_1_z (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.ao_dipole_x">ao_dipole_x (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.ao_dipole_y">ao_dipole_y (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.ao_dipole_z">ao_dipole_z (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.ao_effective_one_e_potential">ao_effective_one_e_potential (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.ao_effective_one_e_potential_without_kin">ao_effective_one_e_potential_without_kin (C variable)</a>
|
|
</li>
|
|
<li>
|
|
ao_expo
|
|
|
|
<ul>
|
|
<li><a href="modules/ao_basis.html#cmdoption-ao-basis-arg-ao-expo">ao_basis command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/ao_basis.html#c.ao_expo_ordered">ao_expo_ordered (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#c.ao_expo_ordered_transp">ao_expo_ordered_transp (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#c.ao_expo_ordered_transp_per_nucl">ao_expo_ordered_transp_per_nucl (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_ints.html#c.ao_integrals_cache">ao_integrals_cache (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_ints.html#c.ao_integrals_cache_max">ao_integrals_cache_max (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_ints.html#c.ao_integrals_cache_min">ao_integrals_cache_min (C variable)</a>
|
|
</li>
|
|
<li>
|
|
ao_integrals_e_n
|
|
|
|
<ul>
|
|
<li><a href="modules/ao_one_e_ints.html#cmdoption-ao-one-e-ints-arg-ao-integrals-e-n">ao_one_e_ints command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/ao_two_e_erf_ints.html#c.ao_integrals_erf_cache">ao_integrals_erf_cache (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_erf_ints.html#c.ao_integrals_erf_cache_max">ao_integrals_erf_cache_max (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_erf_ints.html#c.ao_integrals_erf_cache_min">ao_integrals_erf_cache_min (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_erf_ints.html#c.ao_integrals_erf_map">ao_integrals_erf_map (C variable)</a>
|
|
</li>
|
|
<li>
|
|
ao_integrals_kinetic
|
|
|
|
<ul>
|
|
<li><a href="modules/ao_one_e_ints.html#cmdoption-ao-one-e-ints-arg-ao-integrals-kinetic">ao_one_e_ints command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/ao_two_e_ints.html#c.ao_integrals_map">ao_integrals_map (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.ao_integrals_n_e">ao_integrals_n_e (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.ao_integrals_n_e_per_atom">ao_integrals_n_e_per_atom (C variable)</a>
|
|
</li>
|
|
<li>
|
|
ao_integrals_overlap
|
|
|
|
<ul>
|
|
<li><a href="modules/ao_one_e_ints.html#cmdoption-ao-one-e-ints-arg-ao-integrals-overlap">ao_one_e_ints command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
ao_integrals_pseudo
|
|
|
|
<ul>
|
|
<li><a href="modules/ao_one_e_ints.html#cmdoption-ao-one-e-ints-arg-ao-integrals-pseudo">ao_one_e_ints command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
ao_integrals_threshold
|
|
|
|
<ul>
|
|
<li><a href="modules/ao_two_e_ints.html#cmdoption-ao-two-e-ints-arg-ao-integrals-threshold">ao_two_e_ints command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.ao_kinetic_integrals">ao_kinetic_integrals (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#c.ao_l">ao_l (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_ints.html#c.ao_l4:">ao_l4: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#c.ao_l_char">ao_l_char (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#c.ao_l_char_space">ao_l_char_space (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#c.ao_l_max">ao_l_max (C variable)</a>
|
|
</li>
|
|
<li>
|
|
ao_md5
|
|
|
|
<ul>
|
|
<li><a href="modules/ao_basis.html#cmdoption-ao-basis-arg-ao-md5">ao_basis command line option</a>
|
|
</li>
|
|
<li><a href="modules/mo_basis.html#cmdoption-mo-basis-arg-ao-md5">mo_basis command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
ao_nucl
|
|
|
|
<ul>
|
|
<li><a href="modules/ao_basis.html#cmdoption-ao-basis-arg-ao-nucl">ao_basis command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
ao_num
|
|
|
|
<ul>
|
|
<li><a href="modules/ao_basis.html#cmdoption-ao-basis-arg-ao-num">ao_basis command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
ao_one_e_integrals
|
|
|
|
<ul>
|
|
<li><a href="modules/ao_one_e_ints.html#cmdoption-ao-one-e-ints-arg-ao-one-e-integrals">ao_one_e_ints command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.ao_one_e_integrals">ao_one_e_integrals (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.ao_one_e_integrals_diag">ao_one_e_integrals_diag (C variable)</a>
|
|
</li>
|
|
<li>
|
|
ao_one_e_ints command line option
|
|
|
|
<ul>
|
|
<li><a href="modules/ao_one_e_ints.html#cmdoption-ao-one-e-ints-arg-ao-integrals-e-n">ao_integrals_e_n</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#cmdoption-ao-one-e-ints-arg-ao-integrals-kinetic">ao_integrals_kinetic</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#cmdoption-ao-one-e-ints-arg-ao-integrals-overlap">ao_integrals_overlap</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#cmdoption-ao-one-e-ints-arg-ao-integrals-pseudo">ao_integrals_pseudo</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#cmdoption-ao-one-e-ints-arg-ao-one-e-integrals">ao_one_e_integrals</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#cmdoption-ao-one-e-ints-arg-io-ao-integrals-e-n">io_ao_integrals_e_n</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#cmdoption-ao-one-e-ints-arg-io-ao-integrals-kinetic">io_ao_integrals_kinetic</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#cmdoption-ao-one-e-ints-arg-io-ao-integrals-overlap">io_ao_integrals_overlap</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#cmdoption-ao-one-e-ints-arg-io-ao-integrals-pseudo">io_ao_integrals_pseudo</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#cmdoption-ao-one-e-ints-arg-io-ao-one-e-integrals">io_ao_one_e_integrals</a>
|
|
</li>
|
|
</ul></li>
|
|
</ul></td>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li><a href="modules/mo_basis.html#c.ao_ortho_cano_to_ao:">ao_ortho_cano_to_ao: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.ao_ortho_canonical_coef">ao_ortho_canonical_coef (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.ao_ortho_canonical_coef_inv">ao_ortho_canonical_coef_inv (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_guess.html#c.ao_ortho_canonical_nucl_elec_integrals">ao_ortho_canonical_nucl_elec_integrals (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.ao_ortho_canonical_num">ao_ortho_canonical_num (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.ao_ortho_canonical_overlap">ao_ortho_canonical_overlap (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_guess.html#c.ao_ortho_lowdin_coef">ao_ortho_lowdin_coef (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_guess.html#c.ao_ortho_lowdin_nucl_elec_integrals">ao_ortho_lowdin_nucl_elec_integrals (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_guess.html#c.ao_ortho_lowdin_overlap">ao_ortho_lowdin_overlap (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.ao_overlap">ao_overlap (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.ao_overlap_abs">ao_overlap_abs (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.ao_overlap_x">ao_overlap_x (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.ao_overlap_y">ao_overlap_y (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.ao_overlap_z">ao_overlap_z (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/kohn_sham_rs.html#c.ao_potential_alpha_xc">ao_potential_alpha_xc (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/kohn_sham_rs.html#c.ao_potential_beta_xc">ao_potential_beta_xc (C variable)</a>
|
|
</li>
|
|
<li>
|
|
ao_power
|
|
|
|
<ul>
|
|
<li><a href="modules/ao_basis.html#cmdoption-ao-basis-arg-ao-power">ao_basis command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/ao_basis.html#c.ao_power_index:">ao_power_index: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#c.ao_power_ordered_transp_per_nucl">ao_power_ordered_transp_per_nucl (C variable)</a>
|
|
</li>
|
|
<li>
|
|
ao_prim_num
|
|
|
|
<ul>
|
|
<li><a href="modules/ao_basis.html#cmdoption-ao-basis-arg-ao-prim-num">ao_basis command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
ao_prim_num_max
|
|
|
|
<ul>
|
|
<li><a href="modules/ao_basis.html#cmdoption-ao-basis-arg-ao-prim-num-max">ao_basis command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/ao_basis.html#c.ao_prim_num_max">ao_prim_num_max (C variable)</a>
|
|
</li>
|
|
<li>
|
|
ao_pseudo_grid
|
|
|
|
<ul>
|
|
<li><a href="modules/pseudo.html#cmdoption-pseudo-arg-ao-pseudo-grid">pseudo command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.ao_pseudo_integrals">ao_pseudo_integrals (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.ao_pseudo_integrals_local">ao_pseudo_integrals_local (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.ao_pseudo_integrals_non_local">ao_pseudo_integrals_non_local (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.ao_spread_x">ao_spread_x (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.ao_spread_y">ao_spread_y (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.ao_spread_z">ao_spread_z (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_basis.html#c.ao_to_mo:">ao_to_mo: (C function)</a>
|
|
</li>
|
|
<li>
|
|
ao_two_e_erf_ints command line option
|
|
|
|
<ul>
|
|
<li><a href="modules/ao_two_e_erf_ints.html#cmdoption-ao-two-e-erf-ints-arg-io-ao-two-e-integrals-erf">io_ao_two_e_integrals_erf</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_erf_ints.html#cmdoption-ao-two-e-erf-ints-arg-mu-erf">mu_erf</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/ao_two_e_ints.html#c.ao_two_e_integral:">ao_two_e_integral: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/hartree_fock.html#c.ao_two_e_integral_alpha">ao_two_e_integral_alpha (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/hartree_fock.html#c.ao_two_e_integral_beta">ao_two_e_integral_beta (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_erf_ints.html#c.ao_two_e_integral_erf:">ao_two_e_integral_erf: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_erf_ints.html#c.ao_two_e_integral_erf_schwartz">ao_two_e_integral_erf_schwartz (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_ints.html#c.ao_two_e_integral_schwartz">ao_two_e_integral_schwartz (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_ints.html#c.ao_two_e_integral_schwartz_accel:">ao_two_e_integral_schwartz_accel: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_erf_ints.html#c.ao_two_e_integral_schwartz_accel_erf:">ao_two_e_integral_schwartz_accel_erf: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_erf_ints.html#c.ao_two_e_integrals_erf_in_map">ao_two_e_integrals_erf_in_map (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_erf_ints.html#c.ao_two_e_integrals_erf_in_map_collector:">ao_two_e_integrals_erf_in_map_collector: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_erf_ints.html#c.ao_two_e_integrals_erf_in_map_slave:">ao_two_e_integrals_erf_in_map_slave: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_erf_ints.html#c.ao_two_e_integrals_erf_in_map_slave_inproc:">ao_two_e_integrals_erf_in_map_slave_inproc: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_erf_ints.html#c.ao_two_e_integrals_erf_in_map_slave_tcp:">ao_two_e_integrals_erf_in_map_slave_tcp: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_ints.html#c.ao_two_e_integrals_in_map">ao_two_e_integrals_in_map (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_ints.html#c.ao_two_e_integrals_in_map_collector:">ao_two_e_integrals_in_map_collector: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_ints.html#c.ao_two_e_integrals_in_map_slave:">ao_two_e_integrals_in_map_slave: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_ints.html#c.ao_two_e_integrals_in_map_slave_inproc:">ao_two_e_integrals_in_map_slave_inproc: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_ints.html#c.ao_two_e_integrals_in_map_slave_tcp:">ao_two_e_integrals_in_map_slave_tcp: (C function)</a>
|
|
</li>
|
|
<li>
|
|
ao_two_e_ints command line option
|
|
|
|
<ul>
|
|
<li><a href="modules/ao_two_e_ints.html#cmdoption-ao-two-e-ints-arg-ao-integrals-threshold">ao_integrals_threshold</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_ints.html#cmdoption-ao-two-e-ints-arg-do-direct-integrals">do_direct_integrals</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_ints.html#cmdoption-ao-two-e-ints-arg-io-ao-two-e-integrals">io_ao_two_e_integrals</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/ao_basis.html#c.ao_value:">ao_value: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.aos_dsr_vc_alpha_pbe_w">aos_dsr_vc_alpha_pbe_w (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.aos_dsr_vc_beta_pbe_w">aos_dsr_vc_beta_pbe_w (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.aos_dsr_vx_alpha_pbe_w">aos_dsr_vx_alpha_pbe_w (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.aos_dsr_vx_beta_pbe_w">aos_dsr_vx_beta_pbe_w (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.aos_dvc_alpha_pbe_w">aos_dvc_alpha_pbe_w (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.aos_dvc_beta_pbe_w">aos_dvc_beta_pbe_w (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.aos_dvx_alpha_pbe_w">aos_dvx_alpha_pbe_w (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.aos_dvx_beta_pbe_w">aos_dvx_beta_pbe_w (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_in_r.html#c.aos_grad_in_r_array">aos_grad_in_r_array (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_in_r.html#c.aos_grad_in_r_array_transp">aos_grad_in_r_array_transp (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_in_r.html#c.aos_grad_in_r_array_transp_xyz">aos_grad_in_r_array_transp_xyz (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_in_r.html#c.aos_in_r_array">aos_in_r_array (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_in_r.html#c.aos_in_r_array_transp">aos_in_r_array_transp (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_in_r.html#c.aos_lapl_in_r_array">aos_lapl_in_r_array (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_in_r.html#c.aos_lapl_in_r_array_transp">aos_lapl_in_r_array_transp (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.aos_sr_vc_alpha_lda_w">aos_sr_vc_alpha_lda_w (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.aos_sr_vc_alpha_pbe_w">aos_sr_vc_alpha_pbe_w (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.aos_sr_vc_beta_lda_w">aos_sr_vc_beta_lda_w (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.aos_sr_vc_beta_pbe_w">aos_sr_vc_beta_pbe_w (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.aos_sr_vx_alpha_lda_w">aos_sr_vx_alpha_lda_w (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.aos_sr_vx_alpha_pbe_w">aos_sr_vx_alpha_pbe_w (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.aos_sr_vx_beta_lda_w">aos_sr_vx_beta_lda_w (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.aos_sr_vx_beta_pbe_w">aos_sr_vx_beta_pbe_w (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.aos_vc_alpha_lda_w">aos_vc_alpha_lda_w (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.aos_vc_alpha_pbe_w">aos_vc_alpha_pbe_w (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.aos_vc_beta_lda_w">aos_vc_beta_lda_w (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.aos_vc_beta_pbe_w">aos_vc_beta_pbe_w (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.aos_vx_alpha_lda_w">aos_vx_alpha_lda_w (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.aos_vx_alpha_pbe_w">aos_vx_alpha_pbe_w (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.aos_vx_beta_lda_w">aos_vx_beta_lda_w (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.aos_vx_beta_pbe_w">aos_vx_beta_pbe_w (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.apply_excitation:">apply_excitation: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.apply_hole:">apply_hole: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.apply_holes:">apply_holes: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.apply_particle:">apply_particle: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.apply_particles:">apply_particles: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.apply_rotation:">apply_rotation: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.approx_dble:">approx_dble: (C function)</a>
|
|
</li>
|
|
<li>
|
|
aux_quantities command line option
|
|
|
|
<ul>
|
|
<li><a href="modules/aux_quantities.html#cmdoption-aux-quantities-arg-data-energy-proj">data_energy_proj</a>
|
|
</li>
|
|
<li><a href="modules/aux_quantities.html#cmdoption-aux-quantities-arg-data-energy-var">data_energy_var</a>
|
|
</li>
|
|
<li><a href="modules/aux_quantities.html#cmdoption-aux-quantities-arg-data-one-e-dm-alpha-mo">data_one_e_dm_alpha_mo</a>
|
|
</li>
|
|
<li><a href="modules/aux_quantities.html#cmdoption-aux-quantities-arg-data-one-e-dm-beta-mo">data_one_e_dm_beta_mo</a>
|
|
</li>
|
|
</ul></li>
|
|
</ul></td>
|
|
</tr></table>
|
|
|
|
<h2 id="B">B</h2>
|
|
<table style="width: 100%" class="indextable genindextable"><tr>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li><a href="modules/utils.html#c.b_coef:">b_coef: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.barycentric_electronic_energy">barycentric_electronic_energy (C variable)</a>
|
|
</li>
|
|
<li>
|
|
becke_numerical_grid command line option
|
|
|
|
<ul>
|
|
<li><a href="modules/becke_numerical_grid.html#cmdoption-becke-numerical-grid-arg-grid-type-sgn">grid_type_sgn</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.berf:">berf: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_ints.html#c.big_array_coulomb_integrals">big_array_coulomb_integrals (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_ints.html#c.big_array_exchange_integrals">big_array_exchange_integrals (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.binom">binom (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.binom_func:">binom_func: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.binom_int">binom_int (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.binom_int_transp">binom_int_transp (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.binom_transp">binom_transp (C variable)</a>
|
|
</li>
|
|
</ul></td>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li>
|
|
bit_kind
|
|
|
|
<ul>
|
|
<li><a href="modules/determinants.html#cmdoption-determinants-arg-bit-kind">determinants command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/bitmask.html#c.bitstring_to_hexa:">bitstring_to_hexa: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.bitstring_to_list:">bitstring_to_list: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.bitstring_to_list_ab:">bitstring_to_list_ab: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.bitstring_to_list_in_selection:">bitstring_to_list_in_selection: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.bitstring_to_str:">bitstring_to_str: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.broadcast_chunks_bit_kind:">broadcast_chunks_bit_kind: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mpi.html#c.broadcast_chunks_double:">broadcast_chunks_double: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mpi.html#c.broadcast_chunks_integer8:">broadcast_chunks_integer8: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mpi.html#c.broadcast_chunks_integer:">broadcast_chunks_integer: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.build_fock_tmp:">build_fock_tmp: (C function)</a>
|
|
</li>
|
|
</ul></td>
|
|
</tr></table>
|
|
|
|
<h2 id="C">C</h2>
|
|
<table style="width: 100%" class="indextable genindextable"><tr>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li><a href="modules/determinants.html#c.c0_weight">c0_weight (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#c.cart_to_sphe_0">cart_to_sphe_0 (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#c.cart_to_sphe_1">cart_to_sphe_1 (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#c.cart_to_sphe_2">cart_to_sphe_2 (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#c.cart_to_sphe_3">cart_to_sphe_3 (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#c.cart_to_sphe_4">cart_to_sphe_4 (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#c.cart_to_sphe_5">cart_to_sphe_5 (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#c.cart_to_sphe_6">cart_to_sphe_6 (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#c.cart_to_sphe_7">cart_to_sphe_7 (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#c.cart_to_sphe_8">cart_to_sphe_8 (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#c.cart_to_sphe_9">cart_to_sphe_9 (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.cas_bitmask">cas_bitmask (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/becke_numerical_grid.html#c.cell_function_becke:">cell_function_becke: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/nuclei.html#c.center_of_mass">center_of_mass (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/kohn_sham_rs.html#c.check_coherence_functional:">check_coherence_functional: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.check_mem:">check_mem: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#c.ci_eigenvectors">ci_eigenvectors (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#c.ci_electronic_energy">ci_electronic_energy (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#c.ci_energy">ci_energy (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#c.ci_s2">ci_s2 (C variable)</a>
|
|
</li>
|
|
<li>
|
|
cis command line option
|
|
|
|
<ul>
|
|
<li><a href="modules/cis.html#cmdoption-cis-arg-energy">energy</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
cisd command line option
|
|
|
|
<ul>
|
|
<li><a href="modules/cisd.html#cmdoption-cisd-arg-energy">energy</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/ao_two_e_erf_ints.html#c.clear_ao_erf_map:">clear_ao_erf_map: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_ints.html#c.clear_ao_map:">clear_ao_map: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.clear_bit_to_integer:">clear_bit_to_integer: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_erf_ints.html#c.clear_mo_erf_map:">clear_mo_erf_map: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_ints.html#c.clear_mo_map:">clear_mo_map: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.closed_shell_ref_bitmask">closed_shell_ref_bitmask (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/selectors_utils.html#c.coef_hf_selector">coef_hf_selector (C variable)</a>
|
|
</li>
|
|
<li>
|
|
command line option
|
|
|
|
<ul>
|
|
<li><a href="programmers_guide/ezfio.html#cmdoption-arg-provider-name">[<provider_name>]</a>
|
|
</li>
|
|
<li><a href="programmers_guide/ezfio.html#cmdoption-arg-default-str">default:<str></a>
|
|
</li>
|
|
<li><a href="programmers_guide/ezfio.html#cmdoption-arg-doc-str">doc:<str></a>
|
|
</li>
|
|
<li><a href="programmers_guide/ezfio.html#cmdoption-arg-ezfio-name-str">ezfio_name:<str></a>
|
|
</li>
|
|
<li><a href="programmers_guide/ezfio.html#cmdoption-arg-interface-str">interface:<str></a>
|
|
</li>
|
|
<li><a href="programmers_guide/ezfio.html#cmdoption-arg-size-str">size:<str></a>
|
|
</li>
|
|
<li><a href="programmers_guide/ezfio.html#cmdoption-arg-type-str">type:<str></a>
|
|
</li>
|
|
</ul></li>
|
|
</ul></td>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li><a href="modules/ao_two_e_erf_ints.html#c.compute_ao_integrals_erf_jl:">compute_ao_integrals_erf_jl: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_ints.html#c.compute_ao_integrals_jl:">compute_ao_integrals_jl: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_ints.html#c.compute_ao_two_e_integrals:">compute_ao_two_e_integrals: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_erf_ints.html#c.compute_ao_two_e_integrals_erf:">compute_ao_two_e_integrals_erf: (C function)</a>
|
|
</li>
|
|
<li>
|
|
configure command line option
|
|
|
|
<ul>
|
|
<li><a href="users_guide/configure.html#cmdoption-configure-c">-c <file>, --config <file></a>
|
|
</li>
|
|
<li><a href="users_guide/configure.html#cmdoption-configure-h">-h, --help</a>
|
|
</li>
|
|
<li><a href="users_guide/configure.html#cmdoption-configure-i">-i <package>, --install <package></a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/zmq.html#c.connect_to_taskserver:">connect_to_taskserver: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.connected_to_ref:">connected_to_ref: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.connected_to_ref_by_mono:">connected_to_ref_by_mono: (C function)</a>
|
|
</li>
|
|
<li>
|
|
convert_output_to_ezfio
|
|
|
|
<ul>
|
|
<li><a href="users_guide/qpsh.html#cmdoption-qp-arg-convert-output-to-ezfio">qp command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/determinants.html#c.copy_h_apply_buffer_to_wf:">copy_h_apply_buffer_to_wf: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.copy_psi_bilinear_to_psi:">copy_psi_bilinear_to_psi: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.core_bitmask">core_bitmask (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_ints.html#c.core_energy">core_energy (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_erf_ints.html#c.core_energy_erf">core_energy_erf (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_ints.html#c.core_fock_operator">core_fock_operator (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_erf_ints.html#c.core_fock_operator_erf">core_fock_operator_erf (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.core_inact_act_bitmask_4">core_inact_act_bitmask_4 (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.core_inact_virt_bitmask">core_inact_virt_bitmask (C variable)</a>
|
|
</li>
|
|
<li>
|
|
correlation_energy_ratio_max
|
|
|
|
<ul>
|
|
<li><a href="modules/perturbation.html#cmdoption-perturbation-arg-correlation-energy-ratio-max">perturbation command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
correlation_functional
|
|
|
|
<ul>
|
|
<li><a href="modules/dft_keywords.html#cmdoption-dft-keywords-arg-correlation-functional">dft_keywords command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
create_ezfio
|
|
|
|
<ul>
|
|
<li><a href="users_guide/qpsh.html#cmdoption-qp-arg-create-ezfio">qp command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/hartree_fock.html#c.create_guess:">create_guess: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.create_microlist:">create_microlist: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.create_minilist:">create_minilist: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.create_minilist_find_previous:">create_minilist_find_previous: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.create_selection_buffer:">create_selection_buffer: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.create_wf_of_psi_bilinear_matrix:">create_wf_of_psi_bilinear_matrix: (C function)</a>
|
|
</li>
|
|
</ul></td>
|
|
</tr></table>
|
|
|
|
<h2 id="D">D</h2>
|
|
<table style="width: 100%" class="indextable genindextable"><tr>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li>
|
|
damping_for_rs_dft
|
|
|
|
<ul>
|
|
<li><a href="modules/density_for_dft.html#cmdoption-density-for-dft-arg-damping-for-rs-dft">density_for_dft command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/scf_utils.html#c.damping_scf:">damping_scf: (C function)</a>
|
|
</li>
|
|
<li>
|
|
data_energy_proj
|
|
|
|
<ul>
|
|
<li><a href="modules/aux_quantities.html#cmdoption-aux-quantities-arg-data-energy-proj">aux_quantities command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
data_energy_var
|
|
|
|
<ul>
|
|
<li><a href="modules/aux_quantities.html#cmdoption-aux-quantities-arg-data-energy-var">aux_quantities command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
data_one_e_dm_alpha_mo
|
|
|
|
<ul>
|
|
<li><a href="modules/aux_quantities.html#cmdoption-aux-quantities-arg-data-one-e-dm-alpha-mo">aux_quantities command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
data_one_e_dm_beta_mo
|
|
|
|
<ul>
|
|
<li><a href="modules/aux_quantities.html#cmdoption-aux-quantities-arg-data-one-e-dm-beta-mo">aux_quantities command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
davidson command line option
|
|
|
|
<ul>
|
|
<li><a href="modules/davidson.html#cmdoption-davidson-arg-davidson-sze-max">davidson_sze_max</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#cmdoption-davidson-arg-disk-based-davidson">disk_based_davidson</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#cmdoption-davidson-arg-distributed-davidson">distributed_davidson</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#cmdoption-davidson-arg-n-states-diag">n_states_diag</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#cmdoption-davidson-arg-only-expected-s2">only_expected_s2</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#cmdoption-davidson-arg-state-following">state_following</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#cmdoption-davidson-arg-threshold-davidson">threshold_davidson</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/davidson.html#c.davidson_collector:">davidson_collector: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#c.davidson_converged:">davidson_converged: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#c.davidson_criterion">davidson_criterion (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#c.davidson_diag_hjj_sjj:">davidson_diag_hjj_sjj: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#c.davidson_diag_hs2:">davidson_diag_hs2: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#c.davidson_pull_results:">davidson_pull_results: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#c.davidson_push_results:">davidson_push_results: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#c.davidson_run_slave:">davidson_run_slave: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#c.davidson_slave_inproc:">davidson_slave_inproc: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#c.davidson_slave_tcp:">davidson_slave_tcp: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#c.davidson_slave_work:">davidson_slave_work: (C function)</a>
|
|
</li>
|
|
<li>
|
|
davidson_sze_max
|
|
|
|
<ul>
|
|
<li><a href="modules/davidson.html#cmdoption-davidson-arg-davidson-sze-max">davidson command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.dberfda:">dberfda: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.dble_fact:">dble_fact: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.dble_fact_even:">dble_fact_even: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.dble_fact_odd:">dble_fact_odd: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.dble_logfact:">dble_logfact: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.ddfact2:">ddfact2: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.debug_det:">debug_det: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.debug_spindet:">debug_spindet: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.decode_exc:">decode_exc: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.decode_exc_spin:">decode_exc_spin: (C function)</a>
|
|
</li>
|
|
<li>
|
|
default:<str>
|
|
|
|
<ul>
|
|
<li><a href="programmers_guide/ezfio.html#cmdoption-arg-default-str">command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/generators_full.html#c.degree_max_generators">degree_max_generators (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.degree_max_integration_lebedev">degree_max_integration_lebedev (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.del_bitmask">del_bitmask (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.delete_selection_buffer:">delete_selection_buffer: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/selectors_utils.html#c.delta_e_per_selector">delta_e_per_selector (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_in_r.html#c.density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r:">density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r: (C function)</a>
|
|
</li>
|
|
<li>
|
|
density_for_dft
|
|
|
|
<ul>
|
|
<li><a href="modules/density_for_dft.html#cmdoption-density-for-dft-arg-density-for-dft">density_for_dft command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
density_for_dft command line option
|
|
|
|
<ul>
|
|
<li><a href="modules/density_for_dft.html#cmdoption-density-for-dft-arg-damping-for-rs-dft">damping_for_rs_dft</a>
|
|
</li>
|
|
<li><a href="modules/density_for_dft.html#cmdoption-density-for-dft-arg-density-for-dft">density_for_dft</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/becke_numerical_grid.html#c.derivative_knowles_function:">derivative_knowles_function: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.det_alpha_norm">det_alpha_norm (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.det_beta_norm">det_beta_norm (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.det_inf:">det_inf: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.det_search_key:">det_search_key: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.det_to_occ_pattern">det_to_occ_pattern (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.detcmp:">detcmp: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.deteq:">deteq: (C function)</a>
|
|
</li>
|
|
<li>
|
|
determinants command line option
|
|
|
|
<ul>
|
|
<li><a href="modules/determinants.html#cmdoption-determinants-arg-bit-kind">bit_kind</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#cmdoption-determinants-arg-expected-s2">expected_s2</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#cmdoption-determinants-arg-mo-label">mo_label</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#cmdoption-determinants-arg-n-det">n_det</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#cmdoption-determinants-arg-n-det-max">n_det_max</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#cmdoption-determinants-arg-n-det-max-full">n_det_max_full</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#cmdoption-determinants-arg-n-det-print-wf">n_det_print_wf</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#cmdoption-determinants-arg-n-int">n_int</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#cmdoption-determinants-arg-n-states">n_states</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#cmdoption-determinants-arg-psi-coef">psi_coef</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#cmdoption-determinants-arg-psi-det">psi_det</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#cmdoption-determinants-arg-read-wf">read_wf</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#cmdoption-determinants-arg-s2-eig">s2_eig</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#cmdoption-determinants-arg-state-average-weight">state_average_weight</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#cmdoption-determinants-arg-target-energy">target_energy</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#cmdoption-determinants-arg-threshold-generators">threshold_generators</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#cmdoption-determinants-arg-used-weight">used_weight</a>
|
|
</li>
|
|
</ul></li>
|
|
</ul></td>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li>
|
|
dft_keywords command line option
|
|
|
|
<ul>
|
|
<li><a href="modules/dft_keywords.html#cmdoption-dft-keywords-arg-hf-exchange">HF_exchange</a>
|
|
</li>
|
|
<li><a href="modules/dft_keywords.html#cmdoption-dft-keywords-arg-correlation-functional">correlation_functional</a>
|
|
</li>
|
|
<li><a href="modules/dft_keywords.html#cmdoption-dft-keywords-arg-exchange-functional">exchange_functional</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/dft_keywords.html#c.dft_type">dft_type (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.diag_algorithm">diag_algorithm (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.diag_h_mat_elem:">diag_h_mat_elem: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.diag_h_mat_elem_fock:">diag_h_mat_elem_fock: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.diag_h_mat_elem_one_e:">diag_h_mat_elem_one_e: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.diag_s_mat_elem:">diag_s_mat_elem: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.diag_wee_mat_elem:">diag_wee_mat_elem: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.diagonal_h_matrix_on_psi_det">diagonal_h_matrix_on_psi_det (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#c.diagonalize_ci:">diagonalize_ci: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.dim_list_act_orb">dim_list_act_orb (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.dim_list_core_orb">dim_list_core_orb (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.dim_list_del_orb">dim_list_del_orb (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.dim_list_inact_orb">dim_list_inact_orb (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.dim_list_virt_orb">dim_list_virt_orb (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.disconnect_from_taskserver:">disconnect_from_taskserver: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.disconnect_from_taskserver_state:">disconnect_from_taskserver_state: (C function)</a>
|
|
</li>
|
|
<li>
|
|
disk_access_nuclear_repulsion
|
|
|
|
<ul>
|
|
<li><a href="modules/nuclei.html#cmdoption-nuclei-arg-disk-access-nuclear-repulsion">nuclei command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
disk_based_davidson
|
|
|
|
<ul>
|
|
<li><a href="modules/davidson.html#cmdoption-davidson-arg-disk-based-davidson">davidson command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
distributed_davidson
|
|
|
|
<ul>
|
|
<li><a href="modules/davidson.html#cmdoption-davidson-arg-distributed-davidson">davidson command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/dft_utils_in_r.html#c.dm_dft_alpha_beta_and_all_aos_at_r:">dm_dft_alpha_beta_and_all_aos_at_r: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_in_r.html#c.dm_dft_alpha_beta_at_r:">dm_dft_alpha_beta_at_r: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/fci.html#c.do_ddci">do_ddci (C variable)</a>
|
|
</li>
|
|
<li>
|
|
do_direct_integrals
|
|
|
|
<ul>
|
|
<li><a href="modules/ao_two_e_ints.html#cmdoption-ao-two-e-ints-arg-do-direct-integrals">ao_two_e_ints command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/determinants.html#c.do_mono_excitation:">do_mono_excitation: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/fci.html#c.do_only_1h1p">do_only_1h1p (C variable)</a>
|
|
</li>
|
|
<li>
|
|
do_pseudo
|
|
|
|
<ul>
|
|
<li><a href="modules/pseudo.html#cmdoption-pseudo-arg-do-pseudo">pseudo command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
do_pt2
|
|
|
|
<ul>
|
|
<li><a href="modules/perturbation.html#cmdoption-perturbation-arg-do-pt2">perturbation command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
doc:<str>
|
|
|
|
<ul>
|
|
<li><a href="programmers_guide/ezfio.html#cmdoption-arg-doc-str">command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/determinants.html#c.double_exc_bitmask">double_exc_bitmask (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/selectors_utils.html#c.double_index_selectors">double_index_selectors (C variable)</a>
|
|
</li>
|
|
<li>
|
|
download <url>
|
|
|
|
<ul>
|
|
<li><a href="users_guide/qp_plugins.html#cmdoption-qp-plugins-arg-download">qp_plugins command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.dpol:">dpol: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.dpold:">dpold: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.dpoldd:">dpoldd: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/becke_numerical_grid.html#c.dr_radial_integral">dr_radial_integral (C variable)</a>
|
|
</li>
|
|
<li>
|
|
dress_relative_error
|
|
|
|
<ul>
|
|
<li><a href="modules/dressing.html#cmdoption-dressing-arg-dress-relative-error">dressing command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/davidson.html#c.dressed_column_idx">dressed_column_idx (C variable)</a>
|
|
</li>
|
|
<li>
|
|
dressing command line option
|
|
|
|
<ul>
|
|
<li><a href="modules/dressing.html#cmdoption-dressing-arg-dress-relative-error">dress_relative_error</a>
|
|
</li>
|
|
<li><a href="modules/dressing.html#cmdoption-dressing-arg-n-it-max-dressed-ci">n_it_max_dressed_ci</a>
|
|
</li>
|
|
<li><a href="modules/dressing.html#cmdoption-dressing-arg-thresh-dressed-ci">thresh_dressed_ci</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/davidson_undressed.html#c.dressing_column_h">dressing_column_h (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/davidson_undressed.html#c.dressing_column_s">dressing_column_s (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.dset_order:">dset_order: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.dset_order_big:">dset_order_big: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.dsort:">dsort: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.dtranspose:">dtranspose: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_ints.html#c.dump_ao_integrals:">dump_ao_integrals: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_erf_ints.html#c.dump_ao_integrals_erf:">dump_ao_integrals_erf: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_ints.html#c.dump_mo_integrals:">dump_mo_integrals: (C function)</a>
|
|
</li>
|
|
</ul></td>
|
|
</tr></table>
|
|
|
|
<h2 id="E">E</h2>
|
|
<table style="width: 100%" class="indextable genindextable"><tr>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li><a href="modules/selectors_utils.html#c.e_corr_double_only">e_corr_double_only (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/selectors_utils.html#c.e_corr_per_selectors">e_corr_per_selectors (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/selectors_utils.html#c.e_corr_second_order">e_corr_second_order (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/kohn_sham_rs.html#c.e_correlation_dft">e_correlation_dft (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/kohn_sham_rs.html#c.e_exchange_dft">e_exchange_dft (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.ec_lda:">ec_lda: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.ec_lda_sr:">ec_lda_sr: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.ec_only_lda_sr:">ec_only_lda_sr: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.ec_pbe_only:">ec_pbe_only: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.ec_pbe_sr:">ec_pbe_sr: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.ecorrlr:">ecorrlr: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.ecpw:">ecpw: (C function)</a>
|
|
</li>
|
|
<li><a href="users_guide/printing.html#index-0">EDITOR</a>, <a href="users_guide/qp_edit.html#index-0">[1]</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.effective_one_e_potential">effective_one_e_potential (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.effective_one_e_potential_without_kin">effective_one_e_potential_without_kin (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/scf_utils.html#c.eigenvalues_fock_matrix_ao">eigenvalues_fock_matrix_ao (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/scf_utils.html#c.eigenvectors_fock_matrix_ao">eigenvectors_fock_matrix_ao (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/scf_utils.html#c.eigenvectors_fock_matrix_mo">eigenvectors_fock_matrix_mo (C variable)</a>
|
|
</li>
|
|
<li>
|
|
elec_alpha_num
|
|
|
|
<ul>
|
|
<li><a href="modules/electrons.html#cmdoption-electrons-arg-elec-alpha-num">electrons command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
elec_beta_num
|
|
|
|
<ul>
|
|
<li><a href="modules/electrons.html#cmdoption-electrons-arg-elec-beta-num">electrons command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
elec_num
|
|
|
|
<ul>
|
|
<li><a href="modules/electrons.html#cmdoption-electrons-arg-elec-num">electrons command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/electrons.html#c.elec_num">elec_num (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/electrons.html#c.elec_num_tab">elec_num_tab (C variable)</a>
|
|
</li>
|
|
<li>
|
|
electrons command line option
|
|
|
|
<ul>
|
|
<li><a href="modules/electrons.html#cmdoption-electrons-arg-elec-alpha-num">elec_alpha_num</a>
|
|
</li>
|
|
<li><a href="modules/electrons.html#cmdoption-electrons-arg-elec-beta-num">elec_beta_num</a>
|
|
</li>
|
|
<li><a href="modules/electrons.html#cmdoption-electrons-arg-elec-num">elec_num</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/nuclei.html#c.element_mass">element_mass (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/nuclei.html#c.element_name">element_name (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.end_parallel_job:">end_parallel_job: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.end_zmq_pair_socket:">end_zmq_pair_socket: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.end_zmq_pull_socket:">end_zmq_pull_socket: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.end_zmq_push_socket:">end_zmq_push_socket: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.end_zmq_sub_socket:">end_zmq_sub_socket: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.end_zmq_to_qp_run_socket:">end_zmq_to_qp_run_socket: (C function)</a>
|
|
</li>
|
|
<li>
|
|
energy
|
|
|
|
<ul>
|
|
<li><a href="modules/cis.html#cmdoption-cis-arg-energy">cis command line option</a>
|
|
</li>
|
|
<li><a href="modules/cisd.html#cmdoption-cisd-arg-energy">cisd command line option</a>
|
|
</li>
|
|
<li><a href="modules/fci.html#cmdoption-fci-arg-energy">fci command line option</a>
|
|
</li>
|
|
<li><a href="modules/hartree_fock.html#cmdoption-hartree-fock-arg-energy">hartree_fock command line option</a>
|
|
</li>
|
|
<li><a href="modules/kohn_sham_rs.html#cmdoption-kohn-sham-rs-arg-energy">kohn_sham_rs command line option</a>
|
|
</li>
|
|
<li><a href="modules/scf_utils.html#cmdoption-scf-utils-arg-energy">scf_utils command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
</ul></td>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li><a href="modules/dft_utils_one_e.html#c.energy_c">energy_c (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.energy_c_lda">energy_c_lda (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.energy_c_pbe">energy_c_pbe (C variable)</a>
|
|
</li>
|
|
<li>
|
|
energy_iterations
|
|
|
|
<ul>
|
|
<li><a href="modules/iterations.html#cmdoption-iterations-arg-energy-iterations">iterations command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
energy_pt2
|
|
|
|
<ul>
|
|
<li><a href="modules/fci.html#cmdoption-fci-arg-energy-pt2">fci command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.energy_sr_c_lda">energy_sr_c_lda (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.energy_sr_c_pbe">energy_sr_c_pbe (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.energy_sr_x_lda">energy_sr_x_lda (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.energy_sr_x_pbe">energy_sr_x_pbe (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.energy_x">energy_x (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.energy_x_lda">energy_x_lda (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.energy_x_pbe">energy_x_pbe (C variable)</a>
|
|
</li>
|
|
<li>
|
|
environment variable
|
|
|
|
<ul>
|
|
<li><a href="users_guide/printing.html#index-0">EDITOR</a>, <a href="users_guide/qp_edit.html#index-0">[1]</a>
|
|
</li>
|
|
<li><a href="intro/install.html#index-0">IRPF90_PATH</a>
|
|
</li>
|
|
<li><a href="modules/ezfio_files.html#index-0">QP_INPUT</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/utils.html#c.erf0:">erf0: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_ints.html#c.eri:">eri: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_erf_ints.html#c.eri_erf:">eri_erf: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.ex_lda:">ex_lda: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.ex_lda_sr:">ex_lda_sr: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.ex_pbe_sr:">ex_pbe_sr: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.ex_pbe_sr_only:">ex_pbe_sr_only: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/becke_numerical_grid.html#c.example_becke_numerical_grid:">example_becke_numerical_grid: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.example_bitmask:">example_bitmask: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.example_determinants:">example_determinants: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.example_determinants_psi_det:">example_determinants_psi_det: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/selectors_utils.html#c.exc_degree_per_selectors">exc_degree_per_selectors (C variable)</a>
|
|
</li>
|
|
<li>
|
|
exchange_functional
|
|
|
|
<ul>
|
|
<li><a href="modules/dft_keywords.html#cmdoption-dft-keywords-arg-exchange-functional">dft_keywords command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
expected_s2
|
|
|
|
<ul>
|
|
<li><a href="modules/determinants.html#cmdoption-determinants-arg-expected-s2">determinants command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/determinants.html#c.expected_s2">expected_s2 (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/hartree_fock.html#c.extra_e_contrib_density">extra_e_contrib_density (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.extrapolate_data:">extrapolate_data: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/scf_utils.html#c.extrapolate_fock_matrix:">extrapolate_fock_matrix: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/iterations.html#c.extrapolated_energy">extrapolated_energy (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ezfio_files.html#c.ezfio_filename">ezfio_filename (C variable)</a>
|
|
</li>
|
|
<li>
|
|
ezfio_name:<str>
|
|
|
|
<ul>
|
|
<li><a href="programmers_guide/ezfio.html#cmdoption-arg-ezfio-name-str">command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/ezfio_files.html#c.ezfio_work_dir">ezfio_work_dir (C variable)</a>
|
|
</li>
|
|
</ul></td>
|
|
</tr></table>
|
|
|
|
<h2 id="F">F</h2>
|
|
<table style="width: 100%" class="indextable genindextable"><tr>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li><a href="modules/becke_numerical_grid.html#c.f_function_becke:">f_function_becke: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.f_integral:">f_integral: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.fact:">fact: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.fact_inv">fact_inv (C variable)</a>
|
|
</li>
|
|
<li>
|
|
fci command line option
|
|
|
|
<ul>
|
|
<li><a href="modules/fci.html#cmdoption-fci-arg-energy">energy</a>
|
|
</li>
|
|
<li><a href="modules/fci.html#cmdoption-fci-arg-energy-pt2">energy_pt2</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/ezfio_files.html#c.file_lock">file_lock (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.fill_buffer_double:">fill_buffer_double: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.fill_h_apply_buffer_no_selection:">fill_h_apply_buffer_no_selection: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/perturbation.html#c.fill_h_apply_buffer_selection:">fill_h_apply_buffer_selection: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.filter_connected:">filter_connected: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.filter_connected_i_h_psi0:">filter_connected_i_h_psi0: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.filter_not_connected:">filter_not_connected: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/becke_numerical_grid.html#c.final_grid_points">final_grid_points (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/becke_numerical_grid.html#c.final_weight_at_r">final_weight_at_r (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/becke_numerical_grid.html#c.final_weight_at_r_vector">final_weight_at_r_vector (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.find_rotation:">find_rotation: (C function)</a>
|
|
</li>
|
|
</ul></td>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li><a href="modules/kohn_sham_rs.html#c.fock_matrix_alpha_no_xc_ao">fock_matrix_alpha_no_xc_ao (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/scf_utils.html#c.fock_matrix_ao">fock_matrix_ao (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/hartree_fock.html#c.fock_matrix_ao_alpha">fock_matrix_ao_alpha (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/hartree_fock.html#c.fock_matrix_ao_beta">fock_matrix_ao_beta (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/kohn_sham_rs.html#c.fock_matrix_beta_no_xc_ao">fock_matrix_beta_no_xc_ao (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/scf_utils.html#c.fock_matrix_diag_mo">fock_matrix_diag_mo (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/kohn_sham_rs.html#c.fock_matrix_energy">fock_matrix_energy (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/scf_utils.html#c.fock_matrix_mo">fock_matrix_mo (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/scf_utils.html#c.fock_matrix_mo_alpha">fock_matrix_mo_alpha (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/scf_utils.html#c.fock_matrix_mo_beta">fock_matrix_mo_beta (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.fock_operator_closed_shell_ref_bitmask">fock_operator_closed_shell_ref_bitmask (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.fock_wee_closed_shell">fock_wee_closed_shell (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/scf_utils.html#c.fps_spf_matrix_ao">fps_spf_matrix_ao (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/scf_utils.html#c.fps_spf_matrix_mo">fps_spf_matrix_mo (C variable)</a>
|
|
</li>
|
|
<li>
|
|
frozen_orb_scf
|
|
|
|
<ul>
|
|
<li><a href="modules/scf_utils.html#cmdoption-scf-utils-arg-frozen-orb-scf">scf_utils command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/bitmask.html#c.full_ijkl_bitmask">full_ijkl_bitmask (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.full_ijkl_bitmask_4">full_ijkl_bitmask_4 (C variable)</a>
|
|
</li>
|
|
</ul></td>
|
|
</tr></table>
|
|
|
|
<h2 id="G">G</h2>
|
|
<table style="width: 100%" class="indextable genindextable"><tr>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li><a href="modules/dft_utils_one_e.html#c.g0d:">g0d: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.g0dd:">g0dd: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.g0f:">g0f: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.gammln:">gammln: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.gammp:">gammp: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_ints.html#c.gauleg:">gauleg: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_ints.html#c.gauleg_t2">gauleg_t2 (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_ints.html#c.gauleg_w">gauleg_w (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.gaussian_product:">gaussian_product: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.gaussian_product_x:">gaussian_product_x: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.gcf:">gcf: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_ints.html#c.general_primitive_integral:">general_primitive_integral: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_erf_ints.html#c.general_primitive_integral_erf:">general_primitive_integral_erf: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.generate_all_alpha_beta_det_products:">generate_all_alpha_beta_det_products: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.generators_bitmask">generators_bitmask (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.generators_bitmask_restart">generators_bitmask_restart (C variable)</a>
|
|
</li>
|
|
<li>
|
|
get
|
|
|
|
<ul>
|
|
<li><a href="users_guide/qpsh.html#cmdoption-qp-arg-get">qp command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/determinants.html#c.get_all_spin_doubles:">get_all_spin_doubles: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.get_all_spin_doubles_1:">get_all_spin_doubles_1: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.get_all_spin_doubles_2:">get_all_spin_doubles_2: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.get_all_spin_doubles_3:">get_all_spin_doubles_3: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.get_all_spin_doubles_4:">get_all_spin_doubles_4: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.get_all_spin_doubles_n_int:">get_all_spin_doubles_n_int: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.get_all_spin_singles:">get_all_spin_singles: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.get_all_spin_singles_1:">get_all_spin_singles_1: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.get_all_spin_singles_2:">get_all_spin_singles_2: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.get_all_spin_singles_3:">get_all_spin_singles_3: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.get_all_spin_singles_4:">get_all_spin_singles_4: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.get_all_spin_singles_and_doubles:">get_all_spin_singles_and_doubles: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.get_all_spin_singles_and_doubles_1:">get_all_spin_singles_and_doubles_1: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.get_all_spin_singles_and_doubles_2:">get_all_spin_singles_and_doubles_2: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.get_all_spin_singles_and_doubles_3:">get_all_spin_singles_and_doubles_3: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.get_all_spin_singles_and_doubles_4:">get_all_spin_singles_and_doubles_4: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.get_all_spin_singles_and_doubles_n_int:">get_all_spin_singles_and_doubles_n_int: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.get_all_spin_singles_n_int:">get_all_spin_singles_n_int: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_erf_ints.html#c.get_ao_erf_map_size:">get_ao_erf_map_size: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_ints.html#c.get_ao_map_size:">get_ao_map_size: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_ints.html#c.get_ao_two_e_integral:">get_ao_two_e_integral: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_erf_ints.html#c.get_ao_two_e_integral_erf:">get_ao_two_e_integral_erf: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_ints.html#c.get_ao_two_e_integrals:">get_ao_two_e_integrals: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_erf_ints.html#c.get_ao_two_e_integrals_erf:">get_ao_two_e_integrals_erf: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_erf_ints.html#c.get_ao_two_e_integrals_erf_non_zero:">get_ao_two_e_integrals_erf_non_zero: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_ints.html#c.get_ao_two_e_integrals_non_zero:">get_ao_two_e_integrals_non_zero: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.get_d0:">get_d0: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.get_d1:">get_d1: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.get_d2:">get_d2: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.get_double_excitation:">get_double_excitation: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.get_double_excitation_spin:">get_double_excitation_spin: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.get_excitation:">get_excitation: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.get_excitation_degree:">get_excitation_degree: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.get_excitation_degree_spin:">get_excitation_degree_spin: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.get_excitation_degree_vector:">get_excitation_degree_vector: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.get_excitation_degree_vector_double_alpha_beta:">get_excitation_degree_vector_double_alpha_beta: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.get_excitation_degree_vector_mono:">get_excitation_degree_vector_mono: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.get_excitation_degree_vector_mono_or_exchange:">get_excitation_degree_vector_mono_or_exchange: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.get_excitation_degree_vector_mono_or_exchange_verbose:">get_excitation_degree_vector_mono_or_exchange_verbose: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.get_excitation_spin:">get_excitation_spin: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.get_index_in_psi_det_alpha_unique:">get_index_in_psi_det_alpha_unique: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.get_index_in_psi_det_beta_unique:">get_index_in_psi_det_beta_unique: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.get_index_in_psi_det_sorted_bit:">get_index_in_psi_det_sorted_bit: (C function)</a>
|
|
</li>
|
|
</ul></td>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li><a href="modules/utils.html#c.get_inverse:">get_inverse: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.get_mask_phase:">get_mask_phase: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_erf_ints.html#c.get_mo_erf_map_size:">get_mo_erf_map_size: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_ints.html#c.get_mo_map_size:">get_mo_map_size: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_erf_ints.html#c.get_mo_two_e_integral_erf:">get_mo_two_e_integral_erf: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_ints.html#c.get_mo_two_e_integrals:">get_mo_two_e_integrals: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_ints.html#c.get_mo_two_e_integrals_coulomb_ii:">get_mo_two_e_integrals_coulomb_ii: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_erf_ints.html#c.get_mo_two_e_integrals_erf:">get_mo_two_e_integrals_erf: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_erf_ints.html#c.get_mo_two_e_integrals_erf_coulomb_ii:">get_mo_two_e_integrals_erf_coulomb_ii: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_erf_ints.html#c.get_mo_two_e_integrals_erf_exch_ii:">get_mo_two_e_integrals_erf_exch_ii: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_erf_ints.html#c.get_mo_two_e_integrals_erf_i1j1:">get_mo_two_e_integrals_erf_i1j1: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_erf_ints.html#c.get_mo_two_e_integrals_erf_ij:">get_mo_two_e_integrals_erf_ij: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_ints.html#c.get_mo_two_e_integrals_exch_ii:">get_mo_two_e_integrals_exch_ii: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_ints.html#c.get_mo_two_e_integrals_i1j1:">get_mo_two_e_integrals_i1j1: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_ints.html#c.get_mo_two_e_integrals_ij:">get_mo_two_e_integrals_ij: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.get_mono_excitation:">get_mono_excitation: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.get_mono_excitation_from_fock:">get_mono_excitation_from_fock: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.get_mono_excitation_spin:">get_mono_excitation_spin: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.get_occupation_from_dets:">get_occupation_from_dets: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.get_phase:">get_phase: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.get_phase_bi:">get_phase_bi: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.get_phasemask_bit:">get_phasemask_bit: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.get_pseudo_inverse:">get_pseudo_inverse: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.get_s2:">get_s2: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.get_task_from_taskserver:">get_task_from_taskserver: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.get_tasks_from_taskserver:">get_tasks_from_taskserver: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_ints.html#c.get_two_e_integral:">get_two_e_integral: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.get_uj_s2_ui:">get_uj_s2_ui: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.getmobiles:">getmobiles: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ezfio_files.html#c.getunitandopen:">getunitandopen: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.gga_sr_type_functionals:">gga_sr_type_functionals: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.gga_type_functionals:">gga_type_functionals: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#c.give_all_aos_and_grad_and_lapl_at_r:">give_all_aos_and_grad_and_lapl_at_r: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#c.give_all_aos_and_grad_at_r:">give_all_aos_and_grad_at_r: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#c.give_all_aos_at_r:">give_all_aos_at_r: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#c.give_all_aos_at_r_old:">give_all_aos_at_r_old: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.give_all_erf_kl_ao:">give_all_erf_kl_ao: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_basis.html#c.give_all_mos_and_grad_and_lapl_at_r:">give_all_mos_and_grad_and_lapl_at_r: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_basis.html#c.give_all_mos_and_grad_at_r:">give_all_mos_and_grad_at_r: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_basis.html#c.give_all_mos_at_r:">give_all_mos_at_r: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.give_explicit_poly_and_gaussian:">give_explicit_poly_and_gaussian: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.give_explicit_poly_and_gaussian_double:">give_explicit_poly_and_gaussian_double: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.give_explicit_poly_and_gaussian_x:">give_explicit_poly_and_gaussian_x: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_ints.html#c.give_polynom_mult_center_x:">give_polynom_mult_center_x: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.give_polynomial_mult_center_one_e:">give_polynomial_mult_center_one_e: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.give_polynomial_mult_center_one_e_erf:">give_polynomial_mult_center_one_e_erf: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.give_polynomial_mult_center_one_e_erf_opt:">give_polynomial_mult_center_one_e_erf_opt: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.gpw:">gpw: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.grad_aos_dsr_vc_alpha_pbe_w">grad_aos_dsr_vc_alpha_pbe_w (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.grad_aos_dsr_vc_beta_pbe_w">grad_aos_dsr_vc_beta_pbe_w (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.grad_aos_dsr_vx_alpha_pbe_w">grad_aos_dsr_vx_alpha_pbe_w (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.grad_aos_dsr_vx_beta_pbe_w">grad_aos_dsr_vx_beta_pbe_w (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.grad_aos_dvc_alpha_pbe_w">grad_aos_dvc_alpha_pbe_w (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.grad_aos_dvc_beta_pbe_w">grad_aos_dvc_beta_pbe_w (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.grad_aos_dvx_alpha_pbe_w">grad_aos_dvx_alpha_pbe_w (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.grad_aos_dvx_beta_pbe_w">grad_aos_dvx_beta_pbe_w (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.grad_rho_ab_to_grad_rho_oc:">grad_rho_ab_to_grad_rho_oc: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/becke_numerical_grid.html#c.grid_points_per_atom">grid_points_per_atom (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/becke_numerical_grid.html#c.grid_points_radial">grid_points_radial (C variable)</a>
|
|
</li>
|
|
<li>
|
|
grid_type_sgn
|
|
|
|
<ul>
|
|
<li><a href="modules/becke_numerical_grid.html#cmdoption-becke-numerical-grid-arg-grid-type-sgn">becke_numerical_grid command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/utils.html#c.gser:">gser: (C function)</a>
|
|
</li>
|
|
</ul></td>
|
|
</tr></table>
|
|
|
|
<h2 id="H">H</h2>
|
|
<table style="width: 100%" class="indextable genindextable"><tr>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li><a href="modules/perturbation.html#c.h0_type">h0_type (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.h_apply_buffer_allocated">h_apply_buffer_allocated (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.h_apply_buffer_lock">h_apply_buffer_lock (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/cis.html#c.h_apply_cis:">h_apply_cis: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cis.html#c.h_apply_cis_diexc:">h_apply_cis_diexc: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cis.html#c.h_apply_cis_diexcorg:">h_apply_cis_diexcorg: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cis.html#c.h_apply_cis_diexcp:">h_apply_cis_diexcp: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cis.html#c.h_apply_cis_monoexc:">h_apply_cis_monoexc: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cisd.html#c.h_apply_cisd:">h_apply_cisd: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cisd.html#c.h_apply_cisd_diexc:">h_apply_cisd_diexc: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cisd.html#c.h_apply_cisd_diexcorg:">h_apply_cisd_diexcorg: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cisd.html#c.h_apply_cisd_diexcp:">h_apply_cisd_diexcp: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cisd.html#c.h_apply_cisd_monoexc:">h_apply_cisd_monoexc: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.h_matrix_all_dets">h_matrix_all_dets (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.h_matrix_cas">h_matrix_cas (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#c.h_s2_u_0_nstates_openmp:">h_s2_u_0_nstates_openmp: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#c.h_s2_u_0_nstates_openmp_work:">h_s2_u_0_nstates_openmp_work: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#c.h_s2_u_0_nstates_openmp_work_1:">h_s2_u_0_nstates_openmp_work_1: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#c.h_s2_u_0_nstates_openmp_work_2:">h_s2_u_0_nstates_openmp_work_2: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#c.h_s2_u_0_nstates_openmp_work_3:">h_s2_u_0_nstates_openmp_work_3: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#c.h_s2_u_0_nstates_openmp_work_4:">h_s2_u_0_nstates_openmp_work_4: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#c.h_s2_u_0_nstates_openmp_work_n_int:">h_s2_u_0_nstates_openmp_work_n_int: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#c.h_s2_u_0_nstates_zmq:">h_s2_u_0_nstates_zmq: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#c.h_s2_u_0_two_e_nstates_openmp:">h_s2_u_0_two_e_nstates_openmp: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#c.h_s2_u_0_two_e_nstates_openmp_work:">h_s2_u_0_two_e_nstates_openmp_work: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#c.h_s2_u_0_two_e_nstates_openmp_work_1:">h_s2_u_0_two_e_nstates_openmp_work_1: (C function)</a>
|
|
</li>
|
|
</ul></td>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li><a href="modules/davidson.html#c.h_s2_u_0_two_e_nstates_openmp_work_2:">h_s2_u_0_two_e_nstates_openmp_work_2: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#c.h_s2_u_0_two_e_nstates_openmp_work_3:">h_s2_u_0_two_e_nstates_openmp_work_3: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#c.h_s2_u_0_two_e_nstates_openmp_work_4:">h_s2_u_0_two_e_nstates_openmp_work_4: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#c.h_s2_u_0_two_e_nstates_openmp_work_n_int:">h_s2_u_0_two_e_nstates_openmp_work_n_int: (C function)</a>
|
|
</li>
|
|
<li>
|
|
hartree_fock command line option
|
|
|
|
<ul>
|
|
<li><a href="modules/hartree_fock.html#cmdoption-hartree-fock-arg-energy">energy</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
has
|
|
|
|
<ul>
|
|
<li><a href="users_guide/qpsh.html#cmdoption-qp-arg-has">qp command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/mo_guess.html#c.hcore_guess:">hcore_guess: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.heap_dsort:">heap_dsort: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.heap_dsort_big:">heap_dsort_big: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.heap_i2sort:">heap_i2sort: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.heap_i2sort_big:">heap_i2sort_big: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.heap_i8sort:">heap_i8sort: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.heap_i8sort_big:">heap_i8sort_big: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.heap_isort:">heap_isort: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.heap_isort_big:">heap_isort_big: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.heap_sort:">heap_sort: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.heap_sort_big:">heap_sort_big: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.hermite:">hermite: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.hf_bitmask">hf_bitmask (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/hartree_fock.html#c.hf_energy">hf_energy (C variable)</a>
|
|
</li>
|
|
<li>
|
|
HF_exchange
|
|
|
|
<ul>
|
|
<li><a href="modules/dft_keywords.html#cmdoption-dft-keywords-arg-hf-exchange">dft_keywords command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/hartree_fock.html#c.hf_one_electron_energy">hf_one_electron_energy (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/hartree_fock.html#c.hf_two_electron_energy">hf_two_electron_energy (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/scf_utils.html#c.huckel_guess:">huckel_guess: (C function)</a>
|
|
</li>
|
|
</ul></td>
|
|
</tr></table>
|
|
|
|
<h2 id="I">I</h2>
|
|
<table style="width: 100%" class="indextable genindextable"><tr>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li><a href="modules/utils.html#c.i2radix_sort:">i2radix_sort: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.i2set_order:">i2set_order: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.i2set_order_big:">i2set_order_big: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.i2sort:">i2sort: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.i8radix_sort:">i8radix_sort: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.i8radix_sort_big:">i8radix_sort_big: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.i8set_order:">i8set_order: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.i8set_order_big:">i8set_order_big: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.i8sort:">i8sort: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.i_bitmask_gen">i_bitmask_gen (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/selectors_utils.html#c.i_h_hf_per_selectors">i_h_hf_per_selectors (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.i_h_j:">i_h_j: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.i_h_j_double_alpha_beta:">i_h_j_double_alpha_beta: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.i_h_j_double_spin:">i_h_j_double_spin: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.i_h_j_mono_spin:">i_h_j_mono_spin: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.i_h_j_mono_spin_one_e:">i_h_j_mono_spin_one_e: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.i_h_j_one_e:">i_h_j_one_e: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.i_h_j_s2:">i_h_j_s2: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.i_h_j_two_e:">i_h_j_two_e: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.i_h_j_verbose:">i_h_j_verbose: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.i_h_psi:">i_h_psi: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.i_h_psi_minilist:">i_h_psi_minilist: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.i_s2_psi_minilist:">i_s2_psi_minilist: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.i_wee_j_mono:">i_wee_j_mono: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_ints.html#c.i_x1_new:">i_x1_new: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_ints.html#c.i_x1_pol_mult:">i_x1_pol_mult: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_ints.html#c.i_x1_pol_mult_a1:">i_x1_pol_mult_a1: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_ints.html#c.i_x1_pol_mult_a2:">i_x1_pol_mult_a2: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.i_x1_pol_mult_one_e:">i_x1_pol_mult_one_e: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_ints.html#c.i_x1_pol_mult_recurs:">i_x1_pol_mult_recurs: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_ints.html#c.i_x2_new:">i_x2_new: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_ints.html#c.i_x2_pol_mult:">i_x2_pol_mult: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.i_x2_pol_mult_one_e:">i_x2_pol_mult_one_e: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.idx_cas">idx_cas (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.idx_non_cas">idx_non_cas (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.inact_bitmask">inact_bitmask (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.inact_virt_bitmask">inact_virt_bitmask (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/becke_numerical_grid.html#c.index_final_points">index_final_points (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/becke_numerical_grid.html#c.index_final_points_reverse">index_final_points_reverse (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.index_holes_bitmask">index_holes_bitmask (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.index_particl_bitmask">index_particl_bitmask (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/nuclei.html#c.inertia_tensor">inertia_tensor (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/nuclei.html#c.inertia_tensor_eigenvalues">inertia_tensor_eigenvalues (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/nuclei.html#c.inertia_tensor_eigenvectors">inertia_tensor_eigenvectors (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.initialize_bitmask_to_restart_ones:">initialize_bitmask_to_restart_ones: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_basis.html#c.initialize_mo_coef_begin_iteration:">initialize_mo_coef_begin_iteration: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.initialize_pt2_e0_denominator">initialize_pt2_e0_denominator (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_erf_ints.html#c.insert_into_ao_integrals_erf_map:">insert_into_ao_integrals_erf_map: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_ints.html#c.insert_into_ao_integrals_map:">insert_into_ao_integrals_map: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_erf_ints.html#c.insert_into_mo_integrals_erf_map:">insert_into_mo_integrals_erf_map: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_ints.html#c.insert_into_mo_integrals_map:">insert_into_mo_integrals_map: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.insertion_dsort:">insertion_dsort: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.insertion_dsort_big:">insertion_dsort_big: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.insertion_i2sort:">insertion_i2sort: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.insertion_i2sort_big:">insertion_i2sort_big: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.insertion_i8sort:">insertion_i8sort: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.insertion_i8sort_big:">insertion_i8sort_big: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.insertion_isort:">insertion_isort: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.insertion_isort_big:">insertion_isort_big: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.insertion_sort:">insertion_sort: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.insertion_sort_big:">insertion_sort_big: (C function)</a>
|
|
</li>
|
|
<li>
|
|
install <plugin_name>
|
|
|
|
<ul>
|
|
<li><a href="users_guide/qp_plugins.html#cmdoption-qp-plugins-arg-install">qp_plugins command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
</ul></td>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li><a href="modules/mo_two_e_erf_ints.html#c.int_erf_3_index">int_erf_3_index (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_erf_ints.html#c.int_erf_3_index_exc">int_erf_3_index_exc (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.int_gaus_pol:">int_gaus_pol: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_ints.html#c.integrale_new:">integrale_new: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_erf_ints.html#c.integrale_new_erf:">integrale_new_erf: (C function)</a>
|
|
</li>
|
|
<li>
|
|
interface:<str>
|
|
|
|
<ul>
|
|
<li><a href="programmers_guide/ezfio.html#cmdoption-arg-interface-str">command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/utils.html#c.inv_int">inv_int (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/selectors_utils.html#c.inv_selectors_coef_hf">inv_selectors_coef_hf (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/selectors_utils.html#c.inv_selectors_coef_hf_squared">inv_selectors_coef_hf_squared (C variable)</a>
|
|
</li>
|
|
<li>
|
|
io_ao_integrals_e_n
|
|
|
|
<ul>
|
|
<li><a href="modules/ao_one_e_ints.html#cmdoption-ao-one-e-ints-arg-io-ao-integrals-e-n">ao_one_e_ints command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
io_ao_integrals_kinetic
|
|
|
|
<ul>
|
|
<li><a href="modules/ao_one_e_ints.html#cmdoption-ao-one-e-ints-arg-io-ao-integrals-kinetic">ao_one_e_ints command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
io_ao_integrals_overlap
|
|
|
|
<ul>
|
|
<li><a href="modules/ao_one_e_ints.html#cmdoption-ao-one-e-ints-arg-io-ao-integrals-overlap">ao_one_e_ints command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
io_ao_integrals_pseudo
|
|
|
|
<ul>
|
|
<li><a href="modules/ao_one_e_ints.html#cmdoption-ao-one-e-ints-arg-io-ao-integrals-pseudo">ao_one_e_ints command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
io_ao_one_e_integrals
|
|
|
|
<ul>
|
|
<li><a href="modules/ao_one_e_ints.html#cmdoption-ao-one-e-ints-arg-io-ao-one-e-integrals">ao_one_e_ints command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
io_ao_two_e_integrals
|
|
|
|
<ul>
|
|
<li><a href="modules/ao_two_e_ints.html#cmdoption-ao-two-e-ints-arg-io-ao-two-e-integrals">ao_two_e_ints command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
io_ao_two_e_integrals_erf
|
|
|
|
<ul>
|
|
<li><a href="modules/ao_two_e_erf_ints.html#cmdoption-ao-two-e-erf-ints-arg-io-ao-two-e-integrals-erf">ao_two_e_erf_ints command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
io_mo_integrals_e_n
|
|
|
|
<ul>
|
|
<li><a href="modules/mo_one_e_ints.html#cmdoption-mo-one-e-ints-arg-io-mo-integrals-e-n">mo_one_e_ints command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
io_mo_integrals_kinetic
|
|
|
|
<ul>
|
|
<li><a href="modules/mo_one_e_ints.html#cmdoption-mo-one-e-ints-arg-io-mo-integrals-kinetic">mo_one_e_ints command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
io_mo_integrals_pseudo
|
|
|
|
<ul>
|
|
<li><a href="modules/mo_one_e_ints.html#cmdoption-mo-one-e-ints-arg-io-mo-integrals-pseudo">mo_one_e_ints command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
io_mo_one_e_integrals
|
|
|
|
<ul>
|
|
<li><a href="modules/mo_one_e_ints.html#cmdoption-mo-one-e-ints-arg-io-mo-one-e-integrals">mo_one_e_ints command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
io_mo_two_e_integrals
|
|
|
|
<ul>
|
|
<li><a href="modules/mo_two_e_ints.html#cmdoption-mo-two-e-ints-arg-io-mo-two-e-integrals">mo_two_e_ints command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
io_mo_two_e_integrals_erf
|
|
|
|
<ul>
|
|
<li><a href="modules/mo_two_e_erf_ints.html#cmdoption-mo-two-e-erf-ints-arg-io-mo-two-e-integrals-erf">mo_two_e_erf_ints command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/utils.html#c.iradix_sort:">iradix_sort: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.iradix_sort_big:">iradix_sort_big: (C function)</a>
|
|
</li>
|
|
<li><a href="intro/install.html#index-0">IRPF90_PATH</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.is_a_1h1p:">is_a_1h1p: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.is_a_1h2p:">is_a_1h2p: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.is_a_1h:">is_a_1h: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.is_a_1p:">is_a_1p: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.is_a_2h1p:">is_a_2h1p: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.is_a_2h:">is_a_2h: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.is_a_2p:">is_a_2p: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.is_a_two_holes_two_particles:">is_a_two_holes_two_particles: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.is_connected_to:">is_connected_to: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.is_connected_to_by_mono:">is_connected_to_by_mono: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.is_i_in_virtual:">is_i_in_virtual: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.is_in_wavefunction:">is_in_wavefunction: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.is_spin_flip_possible:">is_spin_flip_possible: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.is_the_hole_in_det:">is_the_hole_in_det: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.is_the_particl_in_det:">is_the_particl_in_det: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.is_zmq_slave">is_zmq_slave (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.iset_order:">iset_order: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.iset_order_big:">iset_order_big: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.isort:">isort: (C function)</a>
|
|
</li>
|
|
<li>
|
|
iterations command line option
|
|
|
|
<ul>
|
|
<li><a href="modules/iterations.html#cmdoption-iterations-arg-energy-iterations">energy_iterations</a>
|
|
</li>
|
|
<li><a href="modules/iterations.html#cmdoption-iterations-arg-n-det-iterations">n_det_iterations</a>
|
|
</li>
|
|
<li><a href="modules/iterations.html#cmdoption-iterations-arg-n-iter">n_iter</a>
|
|
</li>
|
|
<li><a href="modules/iterations.html#cmdoption-iterations-arg-pt2-iterations">pt2_iterations</a>
|
|
</li>
|
|
</ul></li>
|
|
</ul></td>
|
|
</tr></table>
|
|
|
|
<h2 id="K">K</h2>
|
|
<table style="width: 100%" class="indextable genindextable"><tr>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li><a href="modules/becke_numerical_grid.html#c.knowles_function:">knowles_function: (C function)</a>
|
|
</li>
|
|
<li>
|
|
kohn_sham_rs command line option
|
|
|
|
<ul>
|
|
<li><a href="modules/kohn_sham_rs.html#cmdoption-kohn-sham-rs-arg-energy">energy</a>
|
|
</li>
|
|
</ul></li>
|
|
</ul></td>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li><a href="modules/kohn_sham.html#c.ks_energy">ks_energy (C variable)</a>
|
|
</li>
|
|
</ul></td>
|
|
</tr></table>
|
|
|
|
<h2 id="L">L</h2>
|
|
<table style="width: 100%" class="indextable genindextable"><tr>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li><a href="modules/ao_basis.html#c.l_to_charater">l_to_charater (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.lapack_diag:">lapack_diag: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.lapack_diagd:">lapack_diagd: (C function)</a>
|
|
</li>
|
|
<li>
|
|
level_shift
|
|
|
|
<ul>
|
|
<li><a href="modules/scf_utils.html#cmdoption-scf-utils-arg-level-shift">scf_utils command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
list
|
|
|
|
<ul>
|
|
<li><a href="users_guide/qp_plugins.html#cmdoption-qp-plugins-arg-list">qp_plugins command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/bitmask.html#c.list_act">list_act (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.list_act_reverse">list_act_reverse (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.list_core">list_core (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.list_core_inact_act">list_core_inact_act (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.list_core_inact_act_reverse">list_core_inact_act_reverse (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.list_core_reverse">list_core_reverse (C variable)</a>
|
|
</li>
|
|
</ul></td>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li><a href="modules/bitmask.html#c.list_del">list_del (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.list_del_reverse">list_del_reverse (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.list_inact">list_inact (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.list_inact_reverse">list_inact_reverse (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.list_to_bitstring:">list_to_bitstring: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.list_virt">list_virt (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.list_virt_reverse">list_virt_reverse (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_ints.html#c.load_ao_integrals:">load_ao_integrals: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_erf_ints.html#c.load_ao_integrals_erf:">load_ao_integrals_erf: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_ints.html#c.load_mo_integrals:">load_mo_integrals: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_erf_ints.html#c.load_mo_integrals_erf:">load_mo_integrals_erf: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.logfact:">logfact: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.lowercase:">lowercase: (C function)</a>
|
|
</li>
|
|
</ul></td>
|
|
</tr></table>
|
|
|
|
<h2 id="M">M</h2>
|
|
<table style="width: 100%" class="indextable genindextable"><tr>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li><a href="modules/becke_numerical_grid.html#c.m_knowles">m_knowles (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.make_s2_eigenfunction:">make_s2_eigenfunction: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.make_selection_buffer_s2:">make_selection_buffer_s2: (C function)</a>
|
|
</li>
|
|
<li>
|
|
man
|
|
|
|
<ul>
|
|
<li><a href="users_guide/qpsh.html#cmdoption-qp-arg-man">qp command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/utils.html#c.map_load_from_disk:">map_load_from_disk: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.map_save_to_disk:">map_save_to_disk: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.max_degree_exc">max_degree_exc (C variable)</a>
|
|
</li>
|
|
<li>
|
|
max_dim_diis
|
|
|
|
<ul>
|
|
<li><a href="modules/scf_utils.html#cmdoption-scf-utils-arg-max-dim-diis">scf_utils command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/perturbation.html#c.max_exc_pert">max_exc_pert (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.memory_of_double:">memory_of_double: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.memory_of_int:">memory_of_int: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.merge_selection_buffers:">merge_selection_buffers: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_basis.html#c.mix_mo_jk:">mix_mo_jk: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_basis.html#c.mo_as_eigvectors_of_mo_matrix:">mo_as_eigvectors_of_mo_matrix: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_basis.html#c.mo_as_svd_vectors_of_mo_matrix:">mo_as_svd_vectors_of_mo_matrix: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_basis.html#c.mo_as_svd_vectors_of_mo_matrix_eig:">mo_as_svd_vectors_of_mo_matrix_eig: (C function)</a>
|
|
</li>
|
|
<li>
|
|
mo_basis command line option
|
|
|
|
<ul>
|
|
<li><a href="modules/mo_basis.html#cmdoption-mo-basis-arg-ao-md5">ao_md5</a>
|
|
</li>
|
|
<li><a href="modules/mo_basis.html#cmdoption-mo-basis-arg-mo-class">mo_class</a>
|
|
</li>
|
|
<li><a href="modules/mo_basis.html#cmdoption-mo-basis-arg-mo-coef">mo_coef</a>
|
|
</li>
|
|
<li><a href="modules/mo_basis.html#cmdoption-mo-basis-arg-mo-label">mo_label</a>
|
|
</li>
|
|
<li><a href="modules/mo_basis.html#cmdoption-mo-basis-arg-mo-num">mo_num</a>
|
|
</li>
|
|
<li><a href="modules/mo_basis.html#cmdoption-mo-basis-arg-mo-occ">mo_occ</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
mo_class
|
|
|
|
<ul>
|
|
<li><a href="modules/mo_basis.html#cmdoption-mo-basis-arg-mo-class">mo_basis command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
mo_coef
|
|
|
|
<ul>
|
|
<li><a href="modules/mo_basis.html#cmdoption-mo-basis-arg-mo-coef">mo_basis command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/mo_basis.html#c.mo_coef">mo_coef (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_basis.html#c.mo_coef_begin_iteration">mo_coef_begin_iteration (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_basis.html#c.mo_coef_in_ao_ortho_basis">mo_coef_in_ao_ortho_basis (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_basis.html#c.mo_coef_transp">mo_coef_transp (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_one_e_ints.html#c.mo_dipole_x">mo_dipole_x (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_one_e_ints.html#c.mo_dipole_y">mo_dipole_y (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_one_e_ints.html#c.mo_dipole_z">mo_dipole_z (C variable)</a>
|
|
</li>
|
|
<li>
|
|
mo_guess_type
|
|
|
|
<ul>
|
|
<li><a href="modules/scf_utils.html#cmdoption-scf-utils-arg-mo-guess-type">scf_utils command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/mo_two_e_ints.html#c.mo_integrals_cache">mo_integrals_cache (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_ints.html#c.mo_integrals_cache_max">mo_integrals_cache_max (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_ints.html#c.mo_integrals_cache_max_8">mo_integrals_cache_max_8 (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_ints.html#c.mo_integrals_cache_min">mo_integrals_cache_min (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_ints.html#c.mo_integrals_cache_min_8">mo_integrals_cache_min_8 (C variable)</a>
|
|
</li>
|
|
<li>
|
|
mo_integrals_e_n
|
|
|
|
<ul>
|
|
<li><a href="modules/mo_one_e_ints.html#cmdoption-mo-one-e-ints-arg-mo-integrals-e-n">mo_one_e_ints command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/mo_two_e_erf_ints.html#c.mo_integrals_erf_cache">mo_integrals_erf_cache (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_erf_ints.html#c.mo_integrals_erf_cache_max">mo_integrals_erf_cache_max (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_erf_ints.html#c.mo_integrals_erf_cache_min">mo_integrals_erf_cache_min (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_erf_ints.html#c.mo_integrals_erf_map">mo_integrals_erf_map (C variable)</a>
|
|
</li>
|
|
<li>
|
|
mo_integrals_kinetic
|
|
|
|
<ul>
|
|
<li><a href="modules/mo_one_e_ints.html#cmdoption-mo-one-e-ints-arg-mo-integrals-kinetic">mo_one_e_ints command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/mo_two_e_ints.html#c.mo_integrals_map">mo_integrals_map (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_one_e_ints.html#c.mo_integrals_n_e">mo_integrals_n_e (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_one_e_ints.html#c.mo_integrals_n_e_per_atom">mo_integrals_n_e_per_atom (C variable)</a>
|
|
</li>
|
|
<li>
|
|
mo_integrals_pseudo
|
|
|
|
<ul>
|
|
<li><a href="modules/mo_one_e_ints.html#cmdoption-mo-one-e-ints-arg-mo-integrals-pseudo">mo_one_e_ints command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
mo_integrals_threshold
|
|
|
|
<ul>
|
|
<li><a href="modules/mo_two_e_ints.html#cmdoption-mo-two-e-ints-arg-mo-integrals-threshold">mo_two_e_ints command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/mo_one_e_ints.html#c.mo_kinetic_integrals">mo_kinetic_integrals (C variable)</a>
|
|
</li>
|
|
<li>
|
|
mo_label
|
|
|
|
<ul>
|
|
<li><a href="modules/determinants.html#cmdoption-determinants-arg-mo-label">determinants command line option</a>
|
|
</li>
|
|
<li><a href="modules/mo_basis.html#cmdoption-mo-basis-arg-mo-label">mo_basis command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/mo_basis.html#c.mo_label">mo_label (C variable)</a>
|
|
</li>
|
|
<li>
|
|
mo_num
|
|
|
|
<ul>
|
|
<li><a href="modules/mo_basis.html#cmdoption-mo-basis-arg-mo-num">mo_basis command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/mo_basis.html#c.mo_num">mo_num (C variable)</a>
|
|
</li>
|
|
<li>
|
|
mo_occ
|
|
|
|
<ul>
|
|
<li><a href="modules/mo_basis.html#cmdoption-mo-basis-arg-mo-occ">mo_basis command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
</ul></td>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li><a href="modules/mo_basis.html#c.mo_occ">mo_occ (C variable)</a>
|
|
</li>
|
|
<li>
|
|
mo_one_e_integrals
|
|
|
|
<ul>
|
|
<li><a href="modules/mo_one_e_ints.html#cmdoption-mo-one-e-ints-arg-mo-one-e-integrals">mo_one_e_ints command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/mo_one_e_ints.html#c.mo_one_e_integrals">mo_one_e_integrals (C variable)</a>
|
|
</li>
|
|
<li>
|
|
mo_one_e_ints command line option
|
|
|
|
<ul>
|
|
<li><a href="modules/mo_one_e_ints.html#cmdoption-mo-one-e-ints-arg-io-mo-integrals-e-n">io_mo_integrals_e_n</a>
|
|
</li>
|
|
<li><a href="modules/mo_one_e_ints.html#cmdoption-mo-one-e-ints-arg-io-mo-integrals-kinetic">io_mo_integrals_kinetic</a>
|
|
</li>
|
|
<li><a href="modules/mo_one_e_ints.html#cmdoption-mo-one-e-ints-arg-io-mo-integrals-pseudo">io_mo_integrals_pseudo</a>
|
|
</li>
|
|
<li><a href="modules/mo_one_e_ints.html#cmdoption-mo-one-e-ints-arg-io-mo-one-e-integrals">io_mo_one_e_integrals</a>
|
|
</li>
|
|
<li><a href="modules/mo_one_e_ints.html#cmdoption-mo-one-e-ints-arg-mo-integrals-e-n">mo_integrals_e_n</a>
|
|
</li>
|
|
<li><a href="modules/mo_one_e_ints.html#cmdoption-mo-one-e-ints-arg-mo-integrals-kinetic">mo_integrals_kinetic</a>
|
|
</li>
|
|
<li><a href="modules/mo_one_e_ints.html#cmdoption-mo-one-e-ints-arg-mo-integrals-pseudo">mo_integrals_pseudo</a>
|
|
</li>
|
|
<li><a href="modules/mo_one_e_ints.html#cmdoption-mo-one-e-ints-arg-mo-one-e-integrals">mo_one_e_integrals</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/mo_one_e_ints.html#c.mo_overlap">mo_overlap (C variable)</a>
|
|
</li>
|
|
<li>
|
|
mo_pseudo_grid
|
|
|
|
<ul>
|
|
<li><a href="modules/pseudo.html#cmdoption-pseudo-arg-mo-pseudo-grid">pseudo command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/mo_one_e_ints.html#c.mo_pseudo_integrals">mo_pseudo_integrals (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_one_e_ints.html#c.mo_spread_x">mo_spread_x (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_one_e_ints.html#c.mo_spread_y">mo_spread_y (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_one_e_ints.html#c.mo_spread_z">mo_spread_z (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_one_e_ints.html#c.mo_to_ao:">mo_to_ao: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_one_e_ints.html#c.mo_to_ao_no_overlap:">mo_to_ao_no_overlap: (C function)</a>
|
|
</li>
|
|
<li>
|
|
mo_two_e_erf_ints command line option
|
|
|
|
<ul>
|
|
<li><a href="modules/mo_two_e_erf_ints.html#cmdoption-mo-two-e-erf-ints-arg-io-mo-two-e-integrals-erf">io_mo_two_e_integrals_erf</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/mo_two_e_erf_ints.html#c.mo_two_e_int_erf_jj">mo_two_e_int_erf_jj (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_erf_ints.html#c.mo_two_e_int_erf_jj_anti">mo_two_e_int_erf_jj_anti (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_erf_ints.html#c.mo_two_e_int_erf_jj_anti_from_ao">mo_two_e_int_erf_jj_anti_from_ao (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_erf_ints.html#c.mo_two_e_int_erf_jj_exchange">mo_two_e_int_erf_jj_exchange (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_erf_ints.html#c.mo_two_e_int_erf_jj_exchange_from_ao">mo_two_e_int_erf_jj_exchange_from_ao (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_erf_ints.html#c.mo_two_e_int_erf_jj_from_ao">mo_two_e_int_erf_jj_from_ao (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_ints.html#c.mo_two_e_integral:">mo_two_e_integral: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_erf_ints.html#c.mo_two_e_integral_erf:">mo_two_e_integral_erf: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_ints.html#c.mo_two_e_integral_jj_from_ao">mo_two_e_integral_jj_from_ao (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_erf_ints.html#c.mo_two_e_integrals_erf_in_map">mo_two_e_integrals_erf_in_map (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_erf_ints.html#c.mo_two_e_integrals_erf_index:">mo_two_e_integrals_erf_index: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_ints.html#c.mo_two_e_integrals_in_map">mo_two_e_integrals_in_map (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_ints.html#c.mo_two_e_integrals_index:">mo_two_e_integrals_index: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_ints.html#c.mo_two_e_integrals_jj">mo_two_e_integrals_jj (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_ints.html#c.mo_two_e_integrals_jj_anti">mo_two_e_integrals_jj_anti (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_ints.html#c.mo_two_e_integrals_jj_anti_from_ao">mo_two_e_integrals_jj_anti_from_ao (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_ints.html#c.mo_two_e_integrals_jj_exchange">mo_two_e_integrals_jj_exchange (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_ints.html#c.mo_two_e_integrals_jj_exchange_from_ao">mo_two_e_integrals_jj_exchange_from_ao (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_ints.html#c.mo_two_e_integrals_vv_anti_from_ao">mo_two_e_integrals_vv_anti_from_ao (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_ints.html#c.mo_two_e_integrals_vv_exchange_from_ao">mo_two_e_integrals_vv_exchange_from_ao (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_ints.html#c.mo_two_e_integrals_vv_from_ao">mo_two_e_integrals_vv_from_ao (C variable)</a>
|
|
</li>
|
|
<li>
|
|
mo_two_e_ints command line option
|
|
|
|
<ul>
|
|
<li><a href="modules/mo_two_e_ints.html#cmdoption-mo-two-e-ints-arg-io-mo-two-e-integrals">io_mo_two_e_integrals</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_ints.html#cmdoption-mo-two-e-ints-arg-mo-integrals-threshold">mo_integrals_threshold</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_ints.html#cmdoption-mo-two-e-ints-arg-no-ivvv-integrals">no_ivvv_integrals</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_ints.html#cmdoption-mo-two-e-ints-arg-no-vvv-integrals">no_vvv_integrals</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_ints.html#cmdoption-mo-two-e-ints-arg-no-vvvv-integrals">no_vvvv_integrals</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/bitmask.html#c.modify_bitmasks_for_hole:">modify_bitmasks_for_hole: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.modify_bitmasks_for_hole_in_out:">modify_bitmasks_for_hole_in_out: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.modify_bitmasks_for_particl:">modify_bitmasks_for_particl: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.mono_excitation_wee:">mono_excitation_wee: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_in_r.html#c.mos_grad_in_r_array">mos_grad_in_r_array (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_in_r.html#c.mos_in_r_array">mos_in_r_array (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_in_r.html#c.mos_in_r_array_transp">mos_in_r_array_transp (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_in_r.html#c.mos_lapl_in_r_array">mos_lapl_in_r_array (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.mpi_bit_kind">mpi_bit_kind (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mpi.html#c.mpi_initialized">mpi_initialized (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mpi.html#c.mpi_master">mpi_master (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mpi.html#c.mpi_print:">mpi_print: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mpi.html#c.mpi_rank">mpi_rank (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mpi.html#c.mpi_size">mpi_size (C variable)</a>
|
|
</li>
|
|
<li>
|
|
mu_erf
|
|
|
|
<ul>
|
|
<li><a href="modules/ao_two_e_erf_ints.html#cmdoption-ao-two-e-erf-ints-arg-mu-erf">ao_two_e_erf_ints command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.mu_erf_dft">mu_erf_dft (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.multiply_poly:">multiply_poly: (C function)</a>
|
|
</li>
|
|
</ul></td>
|
|
</tr></table>
|
|
|
|
<h2 id="N">N</h2>
|
|
<table style="width: 100%" class="indextable genindextable"><tr>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li><a href="modules/bitmask.html#c.n_act_orb">n_act_orb (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#c.n_aos_max">n_aos_max (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.n_cas_bitmask">n_cas_bitmask (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.n_core_inact_act_orb">n_core_inact_act_orb (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.n_core_inact_orb">n_core_inact_orb (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.n_core_orb">n_core_orb (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.n_core_orb_allocate">n_core_orb_allocate (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.n_del_orb">n_del_orb (C variable)</a>
|
|
</li>
|
|
<li>
|
|
n_det
|
|
|
|
<ul>
|
|
<li><a href="modules/determinants.html#cmdoption-determinants-arg-n-det">determinants command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/determinants.html#c.n_det">n_det (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.n_det_alpha_unique">n_det_alpha_unique (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.n_det_beta_unique">n_det_beta_unique (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.n_det_cas">n_det_cas (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/generators_full.html#c.n_det_generators">n_det_generators (C variable)</a>
|
|
</li>
|
|
<li>
|
|
n_det_iterations
|
|
|
|
<ul>
|
|
<li><a href="modules/iterations.html#cmdoption-iterations-arg-n-det-iterations">iterations command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
n_det_max
|
|
|
|
<ul>
|
|
<li><a href="modules/determinants.html#cmdoption-determinants-arg-n-det-max">determinants command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
n_det_max_full
|
|
|
|
<ul>
|
|
<li><a href="modules/determinants.html#cmdoption-determinants-arg-n-det-max-full">determinants command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/determinants.html#c.n_det_non_cas">n_det_non_cas (C variable)</a>
|
|
</li>
|
|
<li>
|
|
n_det_print_wf
|
|
|
|
<ul>
|
|
<li><a href="modules/determinants.html#cmdoption-determinants-arg-n-det-print-wf">determinants command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/selectors_full.html#c.n_det_selectors">n_det_selectors (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.n_double_exc_bitmasks">n_double_exc_bitmasks (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/selectors_utils.html#c.n_double_selectors">n_double_selectors (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.n_generators_bitmask">n_generators_bitmask (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.n_generators_bitmask_restart">n_generators_bitmask_restart (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.n_inact_orb">n_inact_orb (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.n_inact_orb_allocate">n_inact_orb_allocate (C variable)</a>
|
|
</li>
|
|
<li>
|
|
n_int
|
|
|
|
<ul>
|
|
<li><a href="modules/determinants.html#cmdoption-determinants-arg-n-int">determinants command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/bitmask.html#c.n_int">n_int (C variable)</a>
|
|
</li>
|
|
<li>
|
|
n_it_max_dressed_ci
|
|
|
|
<ul>
|
|
<li><a href="modules/dressing.html#cmdoption-dressing-arg-n-it-max-dressed-ci">dressing command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
n_it_scf_max
|
|
|
|
<ul>
|
|
<li><a href="modules/scf_utils.html#cmdoption-scf-utils-arg-n-it-scf-max">scf_utils command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
n_iter
|
|
|
|
<ul>
|
|
<li><a href="modules/iterations.html#cmdoption-iterations-arg-n-iter">iterations command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/iterations.html#c.n_iter">n_iter (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.n_occ_pattern">n_occ_pattern (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/becke_numerical_grid.html#c.n_points_final_grid">n_points_final_grid (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/becke_numerical_grid.html#c.n_points_grid_per_atom">n_points_grid_per_atom (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/becke_numerical_grid.html#c.n_points_integration_angular">n_points_integration_angular (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.n_points_integration_angular_lebedev">n_points_integration_angular_lebedev (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/becke_numerical_grid.html#c.n_points_radial_grid">n_points_radial_grid (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#c.n_pt_max_i_x">n_pt_max_i_x (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#c.n_pt_max_integrals">n_pt_max_integrals (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_ints.html#c.n_pt_sup:">n_pt_sup: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.n_single_exc_bitmasks">n_single_exc_bitmasks (C variable)</a>
|
|
</li>
|
|
<li>
|
|
n_states
|
|
|
|
<ul>
|
|
<li><a href="modules/determinants.html#cmdoption-determinants-arg-n-states">determinants command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
n_states_diag
|
|
|
|
<ul>
|
|
<li><a href="modules/davidson.html#cmdoption-davidson-arg-n-states-diag">davidson command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/davidson.html#c.n_states_diag">n_states_diag (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.n_virt_orb">n_virt_orb (C variable)</a>
|
|
</li>
|
|
</ul></td>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li><a href="modules/bitmask.html#c.n_virt_orb_allocate">n_virt_orb_allocate (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.nai_pol_mult:">nai_pol_mult: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.nai_pol_mult_erf:">nai_pol_mult_erf: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.nai_pol_mult_erf_ao:">nai_pol_mult_erf_ao: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.new_parallel_job:">new_parallel_job: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.new_zmq_pair_socket:">new_zmq_pair_socket: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.new_zmq_pull_socket:">new_zmq_pull_socket: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.new_zmq_push_socket:">new_zmq_push_socket: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.new_zmq_sub_socket:">new_zmq_sub_socket: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.new_zmq_to_qp_run_socket:">new_zmq_to_qp_run_socket: (C function)</a>
|
|
</li>
|
|
<li>
|
|
no_ivvv_integrals
|
|
|
|
<ul>
|
|
<li><a href="modules/mo_two_e_ints.html#cmdoption-mo-two-e-ints-arg-no-ivvv-integrals">mo_two_e_ints command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
no_vvv_integrals
|
|
|
|
<ul>
|
|
<li><a href="modules/mo_two_e_ints.html#cmdoption-mo-two-e-ints-arg-no-vvv-integrals">mo_two_e_ints command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
no_vvvv_integrals
|
|
|
|
<ul>
|
|
<li><a href="modules/mo_two_e_ints.html#cmdoption-mo-two-e-ints-arg-no-vvvv-integrals">mo_two_e_ints command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/utils.html#c.normalize:">normalize: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.nproc">nproc (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#c.nthreads_davidson">nthreads_davidson (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.nthreads_pt2">nthreads_pt2 (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#c.nucl_aos">nucl_aos (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#c.nucl_aos_transposed">nucl_aos_transposed (C variable)</a>
|
|
</li>
|
|
<li>
|
|
nucl_charge
|
|
|
|
<ul>
|
|
<li><a href="modules/nuclei.html#cmdoption-nuclei-arg-nucl-charge">nuclei command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
nucl_charge_remove
|
|
|
|
<ul>
|
|
<li><a href="modules/pseudo.html#cmdoption-pseudo-arg-nucl-charge-remove">pseudo command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
nucl_coord
|
|
|
|
<ul>
|
|
<li><a href="modules/nuclei.html#cmdoption-nuclei-arg-nucl-coord">nuclei command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/nuclei.html#c.nucl_coord">nucl_coord (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/nuclei.html#c.nucl_coord_transp">nucl_coord_transp (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/nuclei.html#c.nucl_dist">nucl_dist (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/nuclei.html#c.nucl_dist_2">nucl_dist_2 (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/nuclei.html#c.nucl_dist_inv">nucl_dist_inv (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/nuclei.html#c.nucl_dist_vec_x">nucl_dist_vec_x (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/nuclei.html#c.nucl_dist_vec_y">nucl_dist_vec_y (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/nuclei.html#c.nucl_dist_vec_z">nucl_dist_vec_z (C variable)</a>
|
|
</li>
|
|
<li>
|
|
nucl_label
|
|
|
|
<ul>
|
|
<li><a href="modules/nuclei.html#cmdoption-nuclei-arg-nucl-label">nuclei command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/ao_basis.html#c.nucl_list_shell_aos">nucl_list_shell_aos (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#c.nucl_n_aos">nucl_n_aos (C variable)</a>
|
|
</li>
|
|
<li>
|
|
nucl_num
|
|
|
|
<ul>
|
|
<li><a href="modules/nuclei.html#cmdoption-nuclei-arg-nucl-num">nuclei command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/ao_basis.html#c.nucl_num_shell_aos">nucl_num_shell_aos (C variable)</a>
|
|
</li>
|
|
<li>
|
|
nuclear_repulsion
|
|
|
|
<ul>
|
|
<li><a href="modules/nuclei.html#cmdoption-nuclei-arg-nuclear-repulsion">nuclei command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/nuclei.html#c.nuclear_repulsion">nuclear_repulsion (C variable)</a>
|
|
</li>
|
|
<li>
|
|
nuclei command line option
|
|
|
|
<ul>
|
|
<li><a href="modules/nuclei.html#cmdoption-nuclei-arg-disk-access-nuclear-repulsion">disk_access_nuclear_repulsion</a>
|
|
</li>
|
|
<li><a href="modules/nuclei.html#cmdoption-nuclei-arg-nucl-charge">nucl_charge</a>
|
|
</li>
|
|
<li><a href="modules/nuclei.html#cmdoption-nuclei-arg-nucl-coord">nucl_coord</a>
|
|
</li>
|
|
<li><a href="modules/nuclei.html#cmdoption-nuclei-arg-nucl-label">nucl_label</a>
|
|
</li>
|
|
<li><a href="modules/nuclei.html#cmdoption-nuclei-arg-nucl-num">nucl_num</a>
|
|
</li>
|
|
<li><a href="modules/nuclei.html#cmdoption-nuclei-arg-nuclear-repulsion">nuclear_repulsion</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/bitmask.html#c.number_of_holes:">number_of_holes: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.number_of_holes_verbose:">number_of_holes_verbose: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.number_of_particles:">number_of_particles: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.number_of_particles_verbose:">number_of_particles_verbose: (C function)</a>
|
|
</li>
|
|
</ul></td>
|
|
</tr></table>
|
|
|
|
<h2 id="O">O</h2>
|
|
<table style="width: 100%" class="indextable genindextable"><tr>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li><a href="modules/determinants.html#c.occ_pattern_of_det:">occ_pattern_of_det: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.occ_pattern_search_key:">occ_pattern_search_key: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.occ_pattern_to_dets:">occ_pattern_to_dets: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.occ_pattern_to_dets_size:">occ_pattern_to_dets_size: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/density_for_dft.html#c.one_body_dm_mo_alpha_one_det">one_body_dm_mo_alpha_one_det (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/density_for_dft.html#c.one_body_dm_mo_beta_one_det">one_body_dm_mo_beta_one_det (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/density_for_dft.html#c.one_e_dm_alpha_ao_for_dft">one_e_dm_alpha_ao_for_dft (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_in_r.html#c.one_e_dm_alpha_at_r">one_e_dm_alpha_at_r (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_in_r.html#c.one_e_dm_alpha_in_r">one_e_dm_alpha_in_r (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_in_r.html#c.one_e_dm_and_grad_alpha_in_r">one_e_dm_and_grad_alpha_in_r (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_in_r.html#c.one_e_dm_and_grad_beta_in_r">one_e_dm_and_grad_beta_in_r (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.one_e_dm_ao_alpha">one_e_dm_ao_alpha (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.one_e_dm_ao_beta">one_e_dm_ao_beta (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/density_for_dft.html#c.one_e_dm_average_mo_for_dft">one_e_dm_average_mo_for_dft (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/density_for_dft.html#c.one_e_dm_beta_ao_for_dft">one_e_dm_beta_ao_for_dft (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_in_r.html#c.one_e_dm_beta_at_r">one_e_dm_beta_at_r (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_in_r.html#c.one_e_dm_beta_in_r">one_e_dm_beta_in_r (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.one_e_dm_dagger_mo_spin_index">one_e_dm_dagger_mo_spin_index (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.one_e_dm_mo">one_e_dm_mo (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.one_e_dm_mo_alpha">one_e_dm_mo_alpha (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.one_e_dm_mo_alpha_average">one_e_dm_mo_alpha_average (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/density_for_dft.html#c.one_e_dm_mo_alpha_for_dft">one_e_dm_mo_alpha_for_dft (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.one_e_dm_mo_beta">one_e_dm_mo_beta (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.one_e_dm_mo_beta_average">one_e_dm_mo_beta_average (C variable)</a>
|
|
</li>
|
|
</ul></td>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li><a href="modules/density_for_dft.html#c.one_e_dm_mo_beta_for_dft">one_e_dm_mo_beta_for_dft (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.one_e_dm_mo_diff">one_e_dm_mo_diff (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/density_for_dft.html#c.one_e_dm_mo_for_dft">one_e_dm_mo_for_dft (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.one_e_dm_mo_spin_index">one_e_dm_mo_spin_index (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/kohn_sham_rs.html#c.one_e_energy">one_e_energy (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_in_r.html#c.one_e_grad_2_dm_alpha_at_r">one_e_grad_2_dm_alpha_at_r (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_in_r.html#c.one_e_grad_2_dm_beta_at_r">one_e_grad_2_dm_beta_at_r (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.one_e_spin_density_ao">one_e_spin_density_ao (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.one_e_spin_density_mo">one_e_spin_density_mo (C variable)</a>
|
|
</li>
|
|
<li>
|
|
only_expected_s2
|
|
|
|
<ul>
|
|
<li><a href="modules/davidson.html#cmdoption-davidson-arg-only-expected-s2">davidson command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/utils.html#c.ortho_canonical:">ortho_canonical: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.ortho_lowdin:">ortho_lowdin: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.ortho_qr:">ortho_qr: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.ortho_qr_unblocked:">ortho_qr_unblocked: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_one_e_ints.html#c.orthonormalize_mos:">orthonormalize_mos: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ezfio_files.html#c.output_cpu_time_0">output_cpu_time_0 (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ezfio_files.html#c.output_wall_time_0">output_wall_time_0 (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.overlap_bourrin_deriv_x:">overlap_bourrin_deriv_x: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.overlap_bourrin_dipole:">overlap_bourrin_dipole: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.overlap_bourrin_spread:">overlap_bourrin_spread: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.overlap_bourrin_x:">overlap_bourrin_x: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.overlap_gaussian_x:">overlap_gaussian_x: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.overlap_gaussian_xyz:">overlap_gaussian_xyz: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.overlap_x_abs:">overlap_x_abs: (C function)</a>
|
|
</li>
|
|
</ul></td>
|
|
</tr></table>
|
|
|
|
<h2 id="P">P</h2>
|
|
<table style="width: 100%" class="indextable genindextable"><tr>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li><a href="modules/cipsi.html#c.past_d1:">past_d1: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.past_d2:">past_d2: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/perturbation.html#c.perturb_buffer_by_mono_dummy:">perturb_buffer_by_mono_dummy: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/perturbation.html#c.perturb_buffer_by_mono_epstein_nesbet:">perturb_buffer_by_mono_epstein_nesbet: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/perturbation.html#c.perturb_buffer_by_mono_epstein_nesbet_2x2:">perturb_buffer_by_mono_epstein_nesbet_2x2: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/perturbation.html#c.perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag:">perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/perturbation.html#c.perturb_buffer_by_mono_moller_plesset:">perturb_buffer_by_mono_moller_plesset: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/perturbation.html#c.perturb_buffer_by_mono_qdpt:">perturb_buffer_by_mono_qdpt: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/perturbation.html#c.perturb_buffer_dummy:">perturb_buffer_dummy: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/perturbation.html#c.perturb_buffer_epstein_nesbet:">perturb_buffer_epstein_nesbet: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/perturbation.html#c.perturb_buffer_epstein_nesbet_2x2:">perturb_buffer_epstein_nesbet_2x2: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/perturbation.html#c.perturb_buffer_epstein_nesbet_2x2_no_ci_diag:">perturb_buffer_epstein_nesbet_2x2_no_ci_diag: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/perturbation.html#c.perturb_buffer_moller_plesset:">perturb_buffer_moller_plesset: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/perturbation.html#c.perturb_buffer_qdpt:">perturb_buffer_qdpt: (C function)</a>
|
|
</li>
|
|
<li>
|
|
perturbation command line option
|
|
|
|
<ul>
|
|
<li><a href="modules/perturbation.html#cmdoption-perturbation-arg-correlation-energy-ratio-max">correlation_energy_ratio_max</a>
|
|
</li>
|
|
<li><a href="modules/perturbation.html#cmdoption-perturbation-arg-do-pt2">do_pt2</a>
|
|
</li>
|
|
<li><a href="modules/perturbation.html#cmdoption-perturbation-arg-pt2-max">pt2_max</a>
|
|
</li>
|
|
<li><a href="modules/perturbation.html#cmdoption-perturbation-arg-pt2-relative-error">pt2_relative_error</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/utils.html#c.phi_angular_integration_lebedev">phi_angular_integration_lebedev (C variable)</a>
|
|
</li>
|
|
<li>
|
|
plugins
|
|
|
|
<ul>
|
|
<li><a href="users_guide/qpsh.html#cmdoption-qp-arg-plugins">qp command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.potential_c_alpha_ao">potential_c_alpha_ao (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.potential_c_alpha_ao_lda">potential_c_alpha_ao_lda (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.potential_c_alpha_ao_pbe">potential_c_alpha_ao_pbe (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.potential_c_alpha_mo">potential_c_alpha_mo (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.potential_c_beta_ao">potential_c_beta_ao (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.potential_c_beta_ao_lda">potential_c_beta_ao_lda (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.potential_c_beta_ao_pbe">potential_c_beta_ao_pbe (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.potential_c_beta_mo">potential_c_beta_mo (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.potential_sr_c_alpha_ao_lda">potential_sr_c_alpha_ao_lda (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.potential_sr_c_alpha_ao_pbe">potential_sr_c_alpha_ao_pbe (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.potential_sr_c_beta_ao_lda">potential_sr_c_beta_ao_lda (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.potential_sr_c_beta_ao_pbe">potential_sr_c_beta_ao_pbe (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.potential_sr_x_alpha_ao_lda">potential_sr_x_alpha_ao_lda (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.potential_sr_x_alpha_ao_pbe">potential_sr_x_alpha_ao_pbe (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.potential_sr_x_beta_ao_lda">potential_sr_x_beta_ao_lda (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.potential_sr_x_beta_ao_pbe">potential_sr_x_beta_ao_pbe (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.potential_x_alpha_ao">potential_x_alpha_ao (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.potential_x_alpha_ao_lda">potential_x_alpha_ao_lda (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.potential_x_alpha_ao_pbe">potential_x_alpha_ao_pbe (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.potential_x_alpha_mo">potential_x_alpha_mo (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.potential_x_beta_ao">potential_x_beta_ao (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.potential_x_beta_ao_lda">potential_x_beta_ao_lda (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.potential_x_beta_ao_pbe">potential_x_beta_ao_pbe (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.potential_x_beta_mo">potential_x_beta_mo (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_basis.html#c.primitive_value:">primitive_value: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.print_det:">print_det: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/iterations.html#c.print_extrapolated_energy:">print_extrapolated_energy: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.print_generators_bitmasks_holes:">print_generators_bitmasks_holes: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.print_generators_bitmasks_holes_for_one_generator:">print_generators_bitmasks_holes_for_one_generator: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.print_generators_bitmasks_particles:">print_generators_bitmasks_particles: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.print_generators_bitmasks_particles_for_one_generator:">print_generators_bitmasks_particles_for_one_generator: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.print_memory_usage:">print_memory_usage: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.print_spindet:">print_spindet: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/iterations.html#c.print_summary:">print_summary: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_erf_ints.html#c.provide_all_mo_integrals_erf:">provide_all_mo_integrals_erf: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.provide_everything:">provide_everything: (C function)</a>
|
|
</li>
|
|
<li>
|
|
pseudo command line option
|
|
|
|
<ul>
|
|
<li><a href="modules/pseudo.html#cmdoption-pseudo-arg-ao-pseudo-grid">ao_pseudo_grid</a>
|
|
</li>
|
|
<li><a href="modules/pseudo.html#cmdoption-pseudo-arg-do-pseudo">do_pseudo</a>
|
|
</li>
|
|
<li><a href="modules/pseudo.html#cmdoption-pseudo-arg-mo-pseudo-grid">mo_pseudo_grid</a>
|
|
</li>
|
|
<li><a href="modules/pseudo.html#cmdoption-pseudo-arg-nucl-charge-remove">nucl_charge_remove</a>
|
|
</li>
|
|
<li><a href="modules/pseudo.html#cmdoption-pseudo-arg-pseudo-dz-k">pseudo_dz_k</a>
|
|
</li>
|
|
<li><a href="modules/pseudo.html#cmdoption-pseudo-arg-pseudo-dz-kl">pseudo_dz_kl</a>
|
|
</li>
|
|
<li><a href="modules/pseudo.html#cmdoption-pseudo-arg-pseudo-grid-rmax">pseudo_grid_rmax</a>
|
|
</li>
|
|
<li><a href="modules/pseudo.html#cmdoption-pseudo-arg-pseudo-grid-size">pseudo_grid_size</a>
|
|
</li>
|
|
<li><a href="modules/pseudo.html#cmdoption-pseudo-arg-pseudo-klocmax">pseudo_klocmax</a>
|
|
</li>
|
|
<li><a href="modules/pseudo.html#cmdoption-pseudo-arg-pseudo-kmax">pseudo_kmax</a>
|
|
</li>
|
|
<li><a href="modules/pseudo.html#cmdoption-pseudo-arg-pseudo-lmax">pseudo_lmax</a>
|
|
</li>
|
|
<li><a href="modules/pseudo.html#cmdoption-pseudo-arg-pseudo-n-k">pseudo_n_k</a>
|
|
</li>
|
|
<li><a href="modules/pseudo.html#cmdoption-pseudo-arg-pseudo-n-kl">pseudo_n_kl</a>
|
|
</li>
|
|
<li><a href="modules/pseudo.html#cmdoption-pseudo-arg-pseudo-v-k">pseudo_v_k</a>
|
|
</li>
|
|
<li><a href="modules/pseudo.html#cmdoption-pseudo-arg-pseudo-v-kl">pseudo_v_kl</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
pseudo_dz_k
|
|
|
|
<ul>
|
|
<li><a href="modules/pseudo.html#cmdoption-pseudo-arg-pseudo-dz-k">pseudo command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.pseudo_dz_k_transp">pseudo_dz_k_transp (C variable)</a>
|
|
</li>
|
|
<li>
|
|
pseudo_dz_kl
|
|
|
|
<ul>
|
|
<li><a href="modules/pseudo.html#cmdoption-pseudo-arg-pseudo-dz-kl">pseudo command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.pseudo_dz_kl_transp">pseudo_dz_kl_transp (C variable)</a>
|
|
</li>
|
|
<li>
|
|
pseudo_grid_rmax
|
|
|
|
<ul>
|
|
<li><a href="modules/pseudo.html#cmdoption-pseudo-arg-pseudo-grid-rmax">pseudo command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
pseudo_grid_size
|
|
|
|
<ul>
|
|
<li><a href="modules/pseudo.html#cmdoption-pseudo-arg-pseudo-grid-size">pseudo command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
pseudo_klocmax
|
|
|
|
<ul>
|
|
<li><a href="modules/pseudo.html#cmdoption-pseudo-arg-pseudo-klocmax">pseudo command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
pseudo_kmax
|
|
|
|
<ul>
|
|
<li><a href="modules/pseudo.html#cmdoption-pseudo-arg-pseudo-kmax">pseudo command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
pseudo_lmax
|
|
|
|
<ul>
|
|
<li><a href="modules/pseudo.html#cmdoption-pseudo-arg-pseudo-lmax">pseudo command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
pseudo_n_k
|
|
|
|
<ul>
|
|
<li><a href="modules/pseudo.html#cmdoption-pseudo-arg-pseudo-n-k">pseudo command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.pseudo_n_k_transp">pseudo_n_k_transp (C variable)</a>
|
|
</li>
|
|
<li>
|
|
pseudo_n_kl
|
|
|
|
<ul>
|
|
<li><a href="modules/pseudo.html#cmdoption-pseudo-arg-pseudo-n-kl">pseudo command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.pseudo_n_kl_transp">pseudo_n_kl_transp (C variable)</a>
|
|
</li>
|
|
<li>
|
|
pseudo_v_k
|
|
|
|
<ul>
|
|
<li><a href="modules/pseudo.html#cmdoption-pseudo-arg-pseudo-v-k">pseudo command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.pseudo_v_k_transp">pseudo_v_k_transp (C variable)</a>
|
|
</li>
|
|
<li>
|
|
pseudo_v_kl
|
|
|
|
<ul>
|
|
<li><a href="modules/pseudo.html#cmdoption-pseudo-arg-pseudo-v-kl">pseudo command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.pseudo_v_kl_transp">pseudo_v_kl_transp (C variable)</a>
|
|
</li>
|
|
</ul></td>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li><a href="modules/determinants.html#c.psi_average_norm_contrib">psi_average_norm_contrib (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.psi_average_norm_contrib_sorted">psi_average_norm_contrib_sorted (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.psi_bilinear_matrix">psi_bilinear_matrix (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.psi_bilinear_matrix_columns">psi_bilinear_matrix_columns (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.psi_bilinear_matrix_columns_loc">psi_bilinear_matrix_columns_loc (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.psi_bilinear_matrix_order">psi_bilinear_matrix_order (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.psi_bilinear_matrix_order_reverse">psi_bilinear_matrix_order_reverse (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.psi_bilinear_matrix_order_transp_reverse">psi_bilinear_matrix_order_transp_reverse (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.psi_bilinear_matrix_rows">psi_bilinear_matrix_rows (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.psi_bilinear_matrix_transp_columns">psi_bilinear_matrix_transp_columns (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.psi_bilinear_matrix_transp_order">psi_bilinear_matrix_transp_order (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.psi_bilinear_matrix_transp_rows">psi_bilinear_matrix_transp_rows (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.psi_bilinear_matrix_transp_rows_loc">psi_bilinear_matrix_transp_rows_loc (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.psi_bilinear_matrix_transp_values">psi_bilinear_matrix_transp_values (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.psi_bilinear_matrix_values">psi_bilinear_matrix_values (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.psi_cas">psi_cas (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.psi_cas_coef">psi_cas_coef (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.psi_cas_coef_sorted_bit">psi_cas_coef_sorted_bit (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.psi_cas_energy">psi_cas_energy (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.psi_cas_energy_diagonalized">psi_cas_energy_diagonalized (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.psi_cas_sorted_bit">psi_cas_sorted_bit (C variable)</a>
|
|
</li>
|
|
<li>
|
|
psi_coef
|
|
|
|
<ul>
|
|
<li><a href="modules/determinants.html#cmdoption-determinants-arg-psi-coef">determinants command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/determinants.html#c.psi_coef">psi_coef (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.psi_coef_cas_diagonalized">psi_coef_cas_diagonalized (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/generators_full.html#c.psi_coef_generators">psi_coef_generators (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.psi_coef_max">psi_coef_max (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.psi_coef_min">psi_coef_min (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.psi_coef_sorted">psi_coef_sorted (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.psi_coef_sorted_bit">psi_coef_sorted_bit (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/generators_full.html#c.psi_coef_sorted_gen">psi_coef_sorted_gen (C variable)</a>
|
|
</li>
|
|
<li>
|
|
psi_det
|
|
|
|
<ul>
|
|
<li><a href="modules/determinants.html#cmdoption-determinants-arg-psi-det">determinants command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/determinants.html#c.psi_det">psi_det (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.psi_det_alpha">psi_det_alpha (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.psi_det_alpha_unique">psi_det_alpha_unique (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.psi_det_beta">psi_det_beta (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.psi_det_beta_unique">psi_det_beta_unique (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/generators_full.html#c.psi_det_generators">psi_det_generators (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.psi_det_hii">psi_det_hii (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.psi_det_size">psi_det_size (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.psi_det_sorted">psi_det_sorted (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.psi_det_sorted_bit">psi_det_sorted_bit (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/generators_full.html#c.psi_det_sorted_gen">psi_det_sorted_gen (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/generators_full.html#c.psi_det_sorted_gen_order">psi_det_sorted_gen_order (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.psi_det_sorted_order">psi_det_sorted_order (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.psi_dft_energy_h_core">psi_dft_energy_h_core (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.psi_dft_energy_kinetic">psi_dft_energy_kinetic (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.psi_dft_energy_nuclear_elec">psi_dft_energy_nuclear_elec (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#c.psi_energy">psi_energy (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.psi_energy_h_core">psi_energy_h_core (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#c.psi_energy_two_e">psi_energy_two_e (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#c.psi_energy_with_nucl_rep">psi_energy_with_nucl_rep (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.psi_non_cas">psi_non_cas (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.psi_non_cas_coef">psi_non_cas_coef (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.psi_non_cas_coef_sorted_bit">psi_non_cas_coef_sorted_bit (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.psi_non_cas_sorted_bit">psi_non_cas_sorted_bit (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.psi_occ_pattern">psi_occ_pattern (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.psi_occ_pattern_hii">psi_occ_pattern_hii (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#c.psi_s2">psi_s2 (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/selectors_full.html#c.psi_selectors">psi_selectors (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/selectors_full.html#c.psi_selectors_coef">psi_selectors_coef (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/selectors_utils.html#c.psi_selectors_coef_transp">psi_selectors_coef_transp (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/selectors_utils.html#c.psi_selectors_diag_h_mat">psi_selectors_diag_h_mat (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/selectors_utils.html#c.psi_selectors_size">psi_selectors_size (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.pt2_collector:">pt2_collector: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.pt2_cw">pt2_cw (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/perturbation.html#c.pt2_dummy:">pt2_dummy: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.pt2_e0_denominator">pt2_e0_denominator (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/perturbation.html#c.pt2_epstein_nesbet:">pt2_epstein_nesbet: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/perturbation.html#c.pt2_epstein_nesbet_2x2:">pt2_epstein_nesbet_2x2: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/perturbation.html#c.pt2_epstein_nesbet_2x2_no_ci_diag:">pt2_epstein_nesbet_2x2_no_ci_diag: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.pt2_f">pt2_f (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.pt2_find_sample:">pt2_find_sample: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.pt2_find_sample_lr:">pt2_find_sample_lr: (C function)</a>
|
|
</li>
|
|
<li>
|
|
pt2_iterations
|
|
|
|
<ul>
|
|
<li><a href="modules/iterations.html#cmdoption-iterations-arg-pt2-iterations">iterations command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/cipsi.html#c.pt2_j">pt2_j (C variable)</a>
|
|
</li>
|
|
<li>
|
|
pt2_max
|
|
|
|
<ul>
|
|
<li><a href="modules/perturbation.html#cmdoption-perturbation-arg-pt2-max">perturbation command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/cipsi.html#c.pt2_mindetinfirstteeth">pt2_mindetinfirstteeth (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/perturbation.html#c.pt2_moller_plesset:">pt2_moller_plesset: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.pt2_n_0">pt2_n_0 (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.pt2_n_tasks">pt2_n_tasks (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.pt2_n_tasks_max">pt2_n_tasks_max (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.pt2_n_teeth">pt2_n_teeth (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/perturbation.html#c.pt2_qdpt:">pt2_qdpt: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.pt2_r">pt2_r (C variable)</a>
|
|
</li>
|
|
<li>
|
|
pt2_relative_error
|
|
|
|
<ul>
|
|
<li><a href="modules/perturbation.html#cmdoption-perturbation-arg-pt2-relative-error">perturbation command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/cipsi.html#c.pt2_slave_inproc:">pt2_slave_inproc: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.pt2_stoch_istate">pt2_stoch_istate (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.pt2_u">pt2_u (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.pt2_u_0">pt2_u_0 (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.pt2_w">pt2_w (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.pt2_w_t">pt2_w_t (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.pull_pt2:">pull_pt2: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.pull_pt2_results:">pull_pt2_results: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.pull_selection_results:">pull_selection_results: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_ints.html#c.push_integrals:">push_integrals: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.push_pt2:">push_pt2: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.push_pt2_results:">push_pt2_results: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.push_selection_results:">push_selection_results: (C function)</a>
|
|
</li>
|
|
</ul></td>
|
|
</tr></table>
|
|
|
|
<h2 id="Q">Q</h2>
|
|
<table style="width: 100%" class="indextable genindextable"><tr>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li>
|
|
qp command line option
|
|
|
|
<ul>
|
|
<li><a href="users_guide/qpsh.html#cmdoption-qp-arg-convert-output-to-ezfio">convert_output_to_ezfio</a>
|
|
</li>
|
|
<li><a href="users_guide/qpsh.html#cmdoption-qp-arg-create-ezfio">create_ezfio</a>
|
|
</li>
|
|
<li><a href="users_guide/qpsh.html#cmdoption-qp-arg-get">get</a>
|
|
</li>
|
|
<li><a href="users_guide/qpsh.html#cmdoption-qp-arg-has">has</a>
|
|
</li>
|
|
<li><a href="users_guide/qpsh.html#cmdoption-qp-arg-man">man</a>
|
|
</li>
|
|
<li><a href="users_guide/qpsh.html#cmdoption-qp-arg-plugins">plugins</a>
|
|
</li>
|
|
<li><a href="users_guide/qpsh.html#cmdoption-qp-arg-reset">reset</a>
|
|
</li>
|
|
<li><a href="users_guide/qpsh.html#cmdoption-qp-arg-run">run</a>
|
|
</li>
|
|
<li><a href="users_guide/qpsh.html#cmdoption-qp-arg-set">set</a>
|
|
</li>
|
|
<li><a href="users_guide/qpsh.html#cmdoption-qp-arg-set-file">set_file</a>
|
|
</li>
|
|
<li><a href="users_guide/qpsh.html#cmdoption-qp-arg-set-frozen-core">set_frozen_core</a>
|
|
</li>
|
|
<li><a href="users_guide/qpsh.html#cmdoption-qp-arg-set-mo-class">set_mo_class</a>
|
|
</li>
|
|
<li><a href="users_guide/qpsh.html#cmdoption-qp-arg-stop">stop</a>
|
|
</li>
|
|
<li><a href="users_guide/qpsh.html#cmdoption-qp-arg-unset-file">unset_file</a>
|
|
</li>
|
|
<li><a href="users_guide/qpsh.html#cmdoption-qp-arg-update">update</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
qp_convert_output_to_ezfio command line option
|
|
|
|
<ul>
|
|
<li><a href="users_guide/qp_convert_output_to_ezfio.html#cmdoption-qp-convert-output-to-ezfio-o">-o, --output=EZFIO_DIR</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
qp_create_ezfio command line option
|
|
|
|
<ul>
|
|
<li><a href="users_guide/qp_create_ezfio_from_xyz.html#cmdoption-qp-create-ezfio-a">-a, --au</a>
|
|
</li>
|
|
<li><a href="users_guide/qp_create_ezfio_from_xyz.html#cmdoption-qp-create-ezfio-b">-b, --basis=<string></a>
|
|
</li>
|
|
<li><a href="users_guide/qp_create_ezfio_from_xyz.html#cmdoption-qp-create-ezfio-c">-c, --charge=<int></a>
|
|
</li>
|
|
<li><a href="users_guide/qp_create_ezfio_from_xyz.html#cmdoption-qp-create-ezfio-d">-d, --dummy=<float></a>
|
|
</li>
|
|
<li><a href="users_guide/qp_create_ezfio_from_xyz.html#cmdoption-qp-create-ezfio-h">-h, --help</a>
|
|
</li>
|
|
<li><a href="users_guide/qp_create_ezfio_from_xyz.html#cmdoption-qp-create-ezfio-m">-m, --multiplicity=<int></a>
|
|
</li>
|
|
<li><a href="users_guide/qp_create_ezfio_from_xyz.html#cmdoption-qp-create-ezfio-o">-o, --output=EZFIO_DIR</a>
|
|
</li>
|
|
<li><a href="users_guide/qp_create_ezfio_from_xyz.html#cmdoption-qp-create-ezfio-p">-p <string>, --pseudo=<string></a>
|
|
</li>
|
|
<li><a href="users_guide/qp_create_ezfio_from_xyz.html#cmdoption-qp-create-ezfio-x">-x, --cart</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
qp_edit command line option
|
|
|
|
<ul>
|
|
<li><a href="users_guide/qp_edit.html#cmdoption-qp-edit-c">-c, --check</a>
|
|
</li>
|
|
<li><a href="users_guide/qp_edit.html#cmdoption-qp-edit-h">-h, --help</a>
|
|
</li>
|
|
<li><a href="users_guide/qp_edit.html#cmdoption-qp-edit-n">-n, --ndet=<int></a>
|
|
</li>
|
|
<li><a href="users_guide/qp_edit.html#cmdoption-qp-edit-s">-s, --state=<range></a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
qp_export_as_tgz command line option
|
|
|
|
<ul>
|
|
<li><a href="users_guide/qp_export_as_tgz.html#cmdoption-qp-export-as-tgz-h">-h, --help</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/ezfio_files.html#index-0">QP_INPUT</a>
|
|
</li>
|
|
<li><a href="modules/ezfio_files.html#c.qp_kill_filename">qp_kill_filename (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.qp_max_mem">qp_max_mem (C variable)</a>
|
|
</li>
|
|
<li>
|
|
qp_name command line option
|
|
|
|
<ul>
|
|
<li><a href="programmers_guide/qp_name.html#cmdoption-qp-name-h">-h</a>
|
|
</li>
|
|
<li><a href="programmers_guide/qp_name.html#cmdoption-qp-name-r">-r <new_name> --rename=<new_name></a>
|
|
</li>
|
|
</ul></li>
|
|
</ul></td>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li>
|
|
qp_plugins command line option
|
|
|
|
<ul>
|
|
<li><a href="users_guide/qp_plugins.html#cmdoption-qp-plugins-i">-i, --installed</a>
|
|
</li>
|
|
<li><a href="users_guide/qp_plugins.html#cmdoption-qp-plugins-n">-n, --name=<plugin_name></a>
|
|
</li>
|
|
<li><a href="users_guide/qp_plugins.html#cmdoption-qp-plugins-q">-q, --repositories</a>
|
|
</li>
|
|
<li><a href="users_guide/qp_plugins.html#cmdoption-qp-plugins-r">-r, --repository=<repo></a>
|
|
</li>
|
|
<li><a href="users_guide/qp_plugins.html#cmdoption-qp-plugins-u">-u, --uninstalled</a>
|
|
</li>
|
|
<li><a href="users_guide/qp_plugins.html#cmdoption-qp-plugins-arg-download">download <url></a>
|
|
</li>
|
|
<li><a href="users_guide/qp_plugins.html#cmdoption-qp-plugins-arg-install">install <plugin_name></a>
|
|
</li>
|
|
<li><a href="users_guide/qp_plugins.html#cmdoption-qp-plugins-arg-list">list</a>
|
|
</li>
|
|
<li><a href="users_guide/qp_plugins.html#cmdoption-qp-plugins-arg-uninstall">uninstall <plugin_name></a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
qp_run command line option
|
|
|
|
<ul>
|
|
<li><a href="users_guide/qp_run.html#cmdoption-qp-run-h">-h, --help</a>
|
|
</li>
|
|
<li><a href="users_guide/qp_run.html#cmdoption-qp-run-p">-p <string>, --prefix=<string></a>
|
|
</li>
|
|
<li><a href="users_guide/qp_run.html#cmdoption-qp-run-s">-s, --slave</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/zmq.html#c.qp_run_address">qp_run_address (C variable)</a>
|
|
</li>
|
|
<li>
|
|
qp_set_frozen_core command line option
|
|
|
|
<ul>
|
|
<li><a href="users_guide/qp_set_frozen_core.html#cmdoption-qp-set-frozen-core-q">-q</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
qp_set_mo_class command line option
|
|
|
|
<ul>
|
|
<li><a href="users_guide/qp_set_mo_class.html#cmdoption-qp-set-mo-class-a">-a, --act=<range></a>
|
|
</li>
|
|
<li><a href="users_guide/qp_set_mo_class.html#cmdoption-qp-set-mo-class-c">-c, --core=<range></a>
|
|
</li>
|
|
<li><a href="users_guide/qp_set_mo_class.html#cmdoption-qp-set-mo-class-d">-d, --del=<range></a>
|
|
</li>
|
|
<li><a href="users_guide/qp_set_mo_class.html#cmdoption-qp-set-mo-class-i">-i, --inact=<range></a>
|
|
</li>
|
|
<li><a href="users_guide/qp_set_mo_class.html#cmdoption-qp-set-mo-class-q">-q, --query</a>
|
|
</li>
|
|
<li><a href="users_guide/qp_set_mo_class.html#cmdoption-qp-set-mo-class-v">-v, --virt=<range></a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
qp_stop command line option
|
|
|
|
<ul>
|
|
<li><a href="users_guide/qp_stop.html#cmdoption-qp-stop-c">-c, --cancel</a>
|
|
</li>
|
|
<li><a href="users_guide/qp_stop.html#cmdoption-qp-stop-q">-q, --query</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/ezfio_files.html#c.qp_stop:">qp_stop: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ezfio_files.html#c.qp_stop_filename">qp_stop_filename (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ezfio_files.html#c.qp_stop_variable">qp_stop_variable (C variable)</a>
|
|
</li>
|
|
<li>
|
|
qp_test command line option
|
|
|
|
<ul>
|
|
<li><a href="programmers_guide/qp_test.html#cmdoption-qp-test-a">-a</a>
|
|
</li>
|
|
<li><a href="programmers_guide/qp_test.html#cmdoption-qp-test-v">-v</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.qrpa:">qrpa: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.qrpad:">qrpad: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.qrpadd:">qrpadd: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.quick_dsort:">quick_dsort: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.quick_i2sort:">quick_i2sort: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.quick_i8sort:">quick_i8sort: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.quick_isort:">quick_isort: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.quick_sort:">quick_sort: (C function)</a>
|
|
</li>
|
|
</ul></td>
|
|
</tr></table>
|
|
|
|
<h2 id="R">R</h2>
|
|
<table style="width: 100%" class="indextable genindextable"><tr>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li><a href="modules/determinants.html#c.read_dets:">read_dets: (C function)</a>
|
|
</li>
|
|
<li>
|
|
read_wf
|
|
|
|
<ul>
|
|
<li><a href="modules/determinants.html#cmdoption-determinants-arg-read-wf">determinants command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/utils.html#c.rec__quicksort:">rec__quicksort: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.rec_d_quicksort:">rec_d_quicksort: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.rec_i2_quicksort:">rec_i2_quicksort: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.rec_i8_quicksort:">rec_i8_quicksort: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.rec_i_quicksort:">rec_i_quicksort: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.recentered_poly2:">recentered_poly2: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.ref_bitmask">ref_bitmask (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.ref_bitmask_e_n_energy">ref_bitmask_e_n_energy (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.ref_bitmask_energy">ref_bitmask_energy (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.ref_bitmask_kinetic_energy">ref_bitmask_kinetic_energy (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.ref_bitmask_one_e_energy">ref_bitmask_one_e_energy (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.ref_bitmask_two_e_energy">ref_bitmask_two_e_energy (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.ref_closed_shell_bitmask">ref_closed_shell_bitmask (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.remove_duplicates_in_psi_det:">remove_duplicates_in_psi_det: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.remove_duplicates_in_selection_buffer:">remove_duplicates_in_selection_buffer: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/perturbation.html#c.remove_small_contributions:">remove_small_contributions: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_basis.html#c.reorder_core_orb:">reorder_core_orb: (C function)</a>
|
|
</li>
|
|
<li>
|
|
reset
|
|
|
|
<ul>
|
|
<li><a href="users_guide/qpsh.html#cmdoption-qp-arg-reset">qp command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/zmq.html#c.reset_zmq_addresses:">reset_zmq_addresses: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.resident_memory:">resident_memory: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.resize_h_apply_buffer:">resize_h_apply_buffer: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.reunion_of_bitmask">reunion_of_bitmask (C variable)</a>
|
|
</li>
|
|
</ul></td>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li><a href="modules/bitmask.html#c.reunion_of_cas_inact_bitmask">reunion_of_cas_inact_bitmask (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.reunion_of_core_inact_act_bitmask">reunion_of_core_inact_act_bitmask (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.reunion_of_core_inact_bitmask">reunion_of_core_inact_bitmask (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.rho_ab_to_rho_oc:">rho_ab_to_rho_oc: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.rho_oc_to_rho_ab:">rho_oc_to_rho_ab: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.rint1:">rint1: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.rint:">rint: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.rint_large_n:">rint_large_n: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.rint_sum:">rint_sum: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.rinteg:">rinteg: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.rintgauss:">rintgauss: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/scf_utils.html#c.roothaan_hall_scf:">roothaan_hall_scf: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/tools.html#c.routine:">routine: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/tools.html#c.routine_e_conv:">routine_e_conv: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.routine_example_psi_det:">routine_example_psi_det: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/tools.html#c.routine_save_one_e_dm:">routine_save_one_e_dm: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/kohn_sham_rs.html#c.rs_ks_energy">rs_ks_energy (C variable)</a>
|
|
</li>
|
|
<li>
|
|
run
|
|
|
|
<ul>
|
|
<li><a href="users_guide/qpsh.html#cmdoption-qp-arg-run">qp command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/hartree_fock.html#c.run:">run: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.run_cipsi:">run_cipsi: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.run_pt2_slave:">run_pt2_slave: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.run_selection_slave:">run_selection_slave: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.run_slave_cipsi:">run_slave_cipsi: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.run_slave_main:">run_slave_main: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.run_stochastic_cipsi:">run_stochastic_cipsi: (C function)</a>
|
|
</li>
|
|
</ul></td>
|
|
</tr></table>
|
|
|
|
<h2 id="S">S</h2>
|
|
<table style="width: 100%" class="indextable genindextable"><tr>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li>
|
|
s2_eig
|
|
|
|
<ul>
|
|
<li><a href="modules/determinants.html#cmdoption-determinants-arg-s2-eig">determinants command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/determinants.html#c.s2_matrix_all_dets">s2_matrix_all_dets (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.s2_u_0:">s2_u_0: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.s2_u_0_nstates:">s2_u_0_nstates: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.s2_values">s2_values (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.s_half">s_half (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.s_half_inv">s_half_inv (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.s_inv">s_inv (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/mo_one_e_ints.html#c.s_mo_coef">s_mo_coef (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.s_z">s_z (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.s_z2_sz">s_z2_sz (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.sabpartial:">sabpartial: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/fci.html#c.save_energy:">save_energy: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_erf_ints.html#c.save_erf_two_e_integrals_ao:">save_erf_two_e_integrals_ao: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_erf_ints.html#c.save_erf_two_e_integrals_mo:">save_erf_two_e_integrals_mo: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_erf_ints.html#c.save_erf_two_e_ints_ao_into_ints_ao:">save_erf_two_e_ints_ao_into_ints_ao: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_two_e_erf_ints.html#c.save_erf_two_e_ints_mo_into_ints_mo:">save_erf_two_e_ints_mo_into_ints_mo: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/iterations.html#c.save_iterations:">save_iterations: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_basis.html#c.save_mos:">save_mos: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/mo_basis.html#c.save_mos_truncated:">save_mos_truncated: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.save_natural_mos:">save_natural_mos: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.save_ref_determinant:">save_ref_determinant: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.save_wavefunction:">save_wavefunction: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.save_wavefunction_general:">save_wavefunction_general: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.save_wavefunction_specified:">save_wavefunction_specified: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.save_wavefunction_truncated:">save_wavefunction_truncated: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.save_wavefunction_unsorted:">save_wavefunction_unsorted: (C function)</a>
|
|
</li>
|
|
<li>
|
|
scf_algorithm
|
|
|
|
<ul>
|
|
<li><a href="modules/scf_utils.html#cmdoption-scf-utils-arg-scf-algorithm">scf_utils command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/scf_utils.html#c.scf_density_matrix_ao">scf_density_matrix_ao (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/scf_utils.html#c.scf_density_matrix_ao_alpha">scf_density_matrix_ao_alpha (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/scf_utils.html#c.scf_density_matrix_ao_beta">scf_density_matrix_ao_beta (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/scf_utils.html#c.scf_energy">scf_energy (C variable)</a>
|
|
</li>
|
|
<li>
|
|
scf_utils command line option
|
|
|
|
<ul>
|
|
<li><a href="modules/scf_utils.html#cmdoption-scf-utils-arg-energy">energy</a>
|
|
</li>
|
|
<li><a href="modules/scf_utils.html#cmdoption-scf-utils-arg-frozen-orb-scf">frozen_orb_scf</a>
|
|
</li>
|
|
<li><a href="modules/scf_utils.html#cmdoption-scf-utils-arg-level-shift">level_shift</a>
|
|
</li>
|
|
<li><a href="modules/scf_utils.html#cmdoption-scf-utils-arg-max-dim-diis">max_dim_diis</a>
|
|
</li>
|
|
<li><a href="modules/scf_utils.html#cmdoption-scf-utils-arg-mo-guess-type">mo_guess_type</a>
|
|
</li>
|
|
<li><a href="modules/scf_utils.html#cmdoption-scf-utils-arg-n-it-scf-max">n_it_scf_max</a>
|
|
</li>
|
|
<li><a href="modules/scf_utils.html#cmdoption-scf-utils-arg-scf-algorithm">scf_algorithm</a>
|
|
</li>
|
|
<li><a href="modules/scf_utils.html#cmdoption-scf-utils-arg-thresh-scf">thresh_scf</a>
|
|
</li>
|
|
<li><a href="modules/scf_utils.html#cmdoption-scf-utils-arg-threshold-diis">threshold_diis</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/cipsi.html#c.select_connected:">select_connected: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/generators_full.html#c.select_max">select_max (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.select_singles_and_doubles:">select_singles_and_doubles: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.selection_collector:">selection_collector: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/perturbation.html#c.selection_criterion">selection_criterion (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/perturbation.html#c.selection_criterion_factor">selection_criterion_factor (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/perturbation.html#c.selection_criterion_min">selection_criterion_min (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.selection_slave_inproc:">selection_slave_inproc: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.selection_weight">selection_weight (C variable)</a>
|
|
</li>
|
|
<li>
|
|
set
|
|
|
|
<ul>
|
|
<li><a href="users_guide/qpsh.html#cmdoption-qp-arg-set">qp command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
</ul></td>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li><a href="modules/bitmask.html#c.set_bit_to_integer:">set_bit_to_integer: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.set_bitmask_hole_as_input:">set_bitmask_hole_as_input: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.set_bitmask_particl_as_input:">set_bitmask_particl_as_input: (C function)</a>
|
|
</li>
|
|
<li>
|
|
set_file
|
|
|
|
<ul>
|
|
<li><a href="users_guide/qpsh.html#cmdoption-qp-arg-set-file">qp command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
set_frozen_core
|
|
|
|
<ul>
|
|
<li><a href="users_guide/qpsh.html#cmdoption-qp-arg-set-frozen-core">qp command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
set_mo_class
|
|
|
|
<ul>
|
|
<li><a href="users_guide/qpsh.html#cmdoption-qp-arg-set-mo-class">qp command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/determinants.html#c.set_natural_mos:">set_natural_mos: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.set_order:">set_order: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.set_order_big:">set_order_big: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.shifting_constant">shifting_constant (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.short_range_hartree">short_range_hartree (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.short_range_hartree_operator">short_range_hartree_operator (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.single_exc_bitmask">single_exc_bitmask (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.singles_alpha_csc">singles_alpha_csc (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.singles_alpha_csc_idx">singles_alpha_csc_idx (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.singles_alpha_csc_size">singles_alpha_csc_size (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.singles_beta_csc">singles_beta_csc (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.singles_beta_csc_idx">singles_beta_csc_idx (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.singles_beta_csc_size">singles_beta_csc_size (C variable)</a>
|
|
</li>
|
|
<li>
|
|
size:<str>
|
|
|
|
<ul>
|
|
<li><a href="programmers_guide/ezfio.html#cmdoption-arg-size-str">command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/generators_full.html#c.size_select_max">size_select_max (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/nuclei.html#c.slater_bragg_radii">slater_bragg_radii (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/nuclei.html#c.slater_bragg_radii_per_atom">slater_bragg_radii_per_atom (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/nuclei.html#c.slater_bragg_radii_per_atom_ua">slater_bragg_radii_per_atom_ua (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/nuclei.html#c.slater_bragg_radii_ua">slater_bragg_radii_ua (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/nuclei.html#c.slater_bragg_type_inter_distance">slater_bragg_type_inter_distance (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/nuclei.html#c.slater_bragg_type_inter_distance_ua">slater_bragg_type_inter_distance_ua (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.sort:">sort: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.sort_dets_ab:">sort_dets_ab: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.sort_dets_ab_v:">sort_dets_ab_v: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.sort_dets_ba_v:">sort_dets_ba_v: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.sort_dets_by_det_search_key:">sort_dets_by_det_search_key: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.sort_selection_buffer:">sort_selection_buffer: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.sorted_dnumber:">sorted_dnumber: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.sorted_i2number:">sorted_i2number: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.sorted_i8number:">sorted_i8number: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.sorted_inumber:">sorted_inumber: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.sorted_number:">sorted_number: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.spin_det_search_key:">spin_det_search_key: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.splash_pq:">splash_pq: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.spot_isinwf:">spot_isinwf: (C function)</a>
|
|
</li>
|
|
<li>
|
|
state_average_weight
|
|
|
|
<ul>
|
|
<li><a href="modules/determinants.html#cmdoption-determinants-arg-state-average-weight">determinants command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/determinants.html#c.state_average_weight">state_average_weight (C variable)</a>
|
|
</li>
|
|
<li>
|
|
state_following
|
|
|
|
<ul>
|
|
<li><a href="modules/davidson.html#cmdoption-davidson-arg-state-following">davidson command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/becke_numerical_grid.html#c.step_function_becke:">step_function_becke: (C function)</a>
|
|
</li>
|
|
<li>
|
|
stop
|
|
|
|
<ul>
|
|
<li><a href="users_guide/qpsh.html#cmdoption-qp-arg-stop">qp command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/utils.html#c.svd:">svd: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.switch_qp_run_to_master:">switch_qp_run_to_master: (C function)</a>
|
|
</li>
|
|
</ul></td>
|
|
</tr></table>
|
|
|
|
<h2 id="T">T</h2>
|
|
<table style="width: 100%" class="indextable genindextable"><tr>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li><a href="modules/determinants.html#c.tamiser:">tamiser: (C function)</a>
|
|
</li>
|
|
<li>
|
|
target_energy
|
|
|
|
<ul>
|
|
<li><a href="modules/determinants.html#cmdoption-determinants-arg-target-energy">determinants command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/zmq.html#c.task_done_to_taskserver:">task_done_to_taskserver: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.tasks_done_to_taskserver:">tasks_done_to_taskserver: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.testteethbuilding:">testteethbuilding: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.theta_angular_integration_lebedev">theta_angular_integration_lebedev (C variable)</a>
|
|
</li>
|
|
<li>
|
|
thresh_dressed_ci
|
|
|
|
<ul>
|
|
<li><a href="modules/dressing.html#cmdoption-dressing-arg-thresh-dressed-ci">dressing command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
thresh_scf
|
|
|
|
<ul>
|
|
<li><a href="modules/scf_utils.html#cmdoption-scf-utils-arg-thresh-scf">scf_utils command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
threshold_davidson
|
|
|
|
<ul>
|
|
<li><a href="modules/davidson.html#cmdoption-davidson-arg-threshold-davidson">davidson command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
threshold_diis
|
|
|
|
<ul>
|
|
<li><a href="modules/scf_utils.html#cmdoption-scf-utils-arg-threshold-diis">scf_utils command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
</ul></td>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li><a href="modules/scf_utils.html#c.threshold_diis_nonzero">threshold_diis_nonzero (C variable)</a>
|
|
</li>
|
|
<li>
|
|
threshold_generators
|
|
|
|
<ul>
|
|
<li><a href="modules/determinants.html#cmdoption-determinants-arg-threshold-generators">determinants command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li><a href="modules/selectors_full.html#c.threshold_selectors">threshold_selectors (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.total_memory:">total_memory: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/kohn_sham_rs.html#c.trace_potential_xc">trace_potential_xc (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.trace_v_h">trace_v_h (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.trace_v_hxc">trace_v_hxc (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.trace_v_xc">trace_v_xc (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.transpose:">transpose: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/kohn_sham_rs.html#c.two_e_energy">two_e_energy (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_ints.html#c.two_e_integrals_index:">two_e_integrals_index: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_two_e_ints.html#c.two_e_integrals_index_reverse:">two_e_integrals_index_reverse: (C function)</a>
|
|
</li>
|
|
<li>
|
|
type:<str>
|
|
|
|
<ul>
|
|
<li><a href="programmers_guide/ezfio.html#cmdoption-arg-type-str">command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
</ul></td>
|
|
</tr></table>
|
|
|
|
<h2 id="U">U</h2>
|
|
<table style="width: 100%" class="indextable genindextable"><tr>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li><a href="modules/davidson.html#c.u_0_h_u_0:">u_0_h_u_0: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#c.u_0_h_u_0_two_e:">u_0_h_u_0_two_e: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.u_0_s2_u_0:">u_0_s2_u_0: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.u_dot_u:">u_dot_u: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.u_dot_v:">u_dot_v: (C function)</a>
|
|
</li>
|
|
<li>
|
|
uninstall <plugin_name>
|
|
|
|
<ul>
|
|
<li><a href="users_guide/qp_plugins.html#cmdoption-qp-plugins-arg-uninstall">qp_plugins command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
</ul></td>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li><a href="modules/bitmask.html#c.unpaired_alpha_electrons">unpaired_alpha_electrons (C variable)</a>
|
|
</li>
|
|
<li>
|
|
unset_file
|
|
|
|
<ul>
|
|
<li><a href="users_guide/qpsh.html#cmdoption-qp-arg-unset-file">qp command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
update
|
|
|
|
<ul>
|
|
<li><a href="users_guide/qpsh.html#cmdoption-qp-arg-update">qp command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
<li>
|
|
used_weight
|
|
|
|
<ul>
|
|
<li><a href="modules/determinants.html#cmdoption-determinants-arg-used-weight">determinants command line option</a>
|
|
</li>
|
|
</ul></li>
|
|
</ul></td>
|
|
</tr></table>
|
|
|
|
<h2 id="V">V</h2>
|
|
<table style="width: 100%" class="indextable genindextable"><tr>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li><a href="modules/ao_one_e_ints.html#c.v_e_n:">v_e_n: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.v_grad_rho_oc_to_v_grad_rho_ab:">v_grad_rho_oc_to_v_grad_rho_ab: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.v_phi:">v_phi: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.v_r:">v_r: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.v_rho_ab_to_v_rho_oc:">v_rho_ab_to_v_rho_oc: (C function)</a>
|
|
</li>
|
|
</ul></td>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li><a href="modules/dft_utils_one_e.html#c.v_rho_oc_to_v_rho_ab:">v_rho_oc_to_v_rho_ab: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.v_theta:">v_theta: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/perturbation.html#c.var_pt2_ratio">var_pt2_ratio (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/dft_utils_one_e.html#c.vcorrlr:">vcorrlr: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.virt_bitmask">virt_bitmask (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/bitmask.html#c.virt_bitmask_4">virt_bitmask_4 (C variable)</a>
|
|
</li>
|
|
</ul></td>
|
|
</tr></table>
|
|
|
|
<h2 id="W">W</h2>
|
|
<table style="width: 100%" class="indextable genindextable"><tr>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li><a href="modules/zmq.html#c.wait_for_next_state:">wait_for_next_state: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.wait_for_state:">wait_for_state: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.wait_for_states:">wait_for_states: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.wall_time:">wall_time: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ao_one_e_ints.html#c.wallis:">wallis: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/becke_numerical_grid.html#c.weight_at_r">weight_at_r (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.weight_occ_pattern">weight_occ_pattern (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.weights_angular_integration_lebedev">weights_angular_integration_lebedev (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/becke_numerical_grid.html#c.weights_angular_points">weights_angular_points (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.wf_of_psi_bilinear_matrix:">wf_of_psi_bilinear_matrix: (C function)</a>
|
|
</li>
|
|
</ul></td>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li><a href="modules/tools.html#c.write_ao_basis:">write_ao_basis: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ezfio_files.html#c.write_bool:">write_bool: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ezfio_files.html#c.write_double:">write_double: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/tools.html#c.write_geometry:">write_geometry: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/utils.html#c.write_git_log:">write_git_log: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ezfio_files.html#c.write_int:">write_int: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/tools.html#c.write_intro_gamess:">write_intro_gamess: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/tools.html#c.write_mo_basis:">write_mo_basis: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.write_spindeterminants:">write_spindeterminants: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/ezfio_files.html#c.write_time:">write_time: (C function)</a>
|
|
</li>
|
|
</ul></td>
|
|
</tr></table>
|
|
|
|
<h2 id="Z">Z</h2>
|
|
<table style="width: 100%" class="indextable genindextable"><tr>
|
|
<td style="width: 33%; vertical-align: top;"><ul>
|
|
<li><a href="modules/zmq.html#c.zmq_abort:">zmq_abort: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.zmq_context">zmq_context (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.zmq_delete_task:">zmq_delete_task: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.zmq_delete_tasks:">zmq_delete_tasks: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.zmq_delete_tasks_async_recv:">zmq_delete_tasks_async_recv: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.zmq_delete_tasks_async_send:">zmq_delete_tasks_async_send: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.zmq_get8_dvector:">zmq_get8_dvector: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.zmq_get8_ivector:">zmq_get8_ivector: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.zmq_get_dmatrix:">zmq_get_dmatrix: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.zmq_get_dvector:">zmq_get_dvector: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.zmq_get_i8matrix:">zmq_get_i8matrix: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.zmq_get_imatrix:">zmq_get_imatrix: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.zmq_get_int:">zmq_get_int: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.zmq_get_int_nompi:">zmq_get_int_nompi: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.zmq_get_ivector:">zmq_get_ivector: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.zmq_get_n_det:">zmq_get_n_det: (C function)</a>
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</li>
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<li><a href="modules/determinants.html#c.zmq_get_n_det_alpha_unique:">zmq_get_n_det_alpha_unique: (C function)</a>
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</li>
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<li><a href="modules/determinants.html#c.zmq_get_n_det_beta_unique:">zmq_get_n_det_beta_unique: (C function)</a>
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</li>
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<li><a href="modules/selectors_utils.html#c.zmq_get_n_det_generators:">zmq_get_n_det_generators: (C function)</a>
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</li>
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<li><a href="modules/selectors_utils.html#c.zmq_get_n_det_selectors:">zmq_get_n_det_selectors: (C function)</a>
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</li>
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<li><a href="modules/determinants.html#c.zmq_get_n_states:">zmq_get_n_states: (C function)</a>
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</li>
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<li><a href="modules/davidson.html#c.zmq_get_n_states_diag:">zmq_get_n_states_diag: (C function)</a>
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</li>
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<li><a href="modules/determinants.html#c.zmq_get_psi:">zmq_get_psi: (C function)</a>
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</li>
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<li><a href="modules/determinants.html#c.zmq_get_psi_bilinear:">zmq_get_psi_bilinear: (C function)</a>
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</li>
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<li><a href="modules/determinants.html#c.zmq_get_psi_bilinear_matrix_columns:">zmq_get_psi_bilinear_matrix_columns: (C function)</a>
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</li>
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<li><a href="modules/determinants.html#c.zmq_get_psi_bilinear_matrix_order:">zmq_get_psi_bilinear_matrix_order: (C function)</a>
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</li>
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<li><a href="modules/determinants.html#c.zmq_get_psi_bilinear_matrix_rows:">zmq_get_psi_bilinear_matrix_rows: (C function)</a>
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</li>
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<li><a href="modules/determinants.html#c.zmq_get_psi_bilinear_matrix_values:">zmq_get_psi_bilinear_matrix_values: (C function)</a>
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</li>
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<li><a href="modules/determinants.html#c.zmq_get_psi_coef:">zmq_get_psi_coef: (C function)</a>
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</li>
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<li><a href="modules/determinants.html#c.zmq_get_psi_det:">zmq_get_psi_det: (C function)</a>
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</li>
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<li><a href="modules/determinants.html#c.zmq_get_psi_det_alpha_unique:">zmq_get_psi_det_alpha_unique: (C function)</a>
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</li>
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<li><a href="modules/determinants.html#c.zmq_get_psi_det_beta_unique:">zmq_get_psi_det_beta_unique: (C function)</a>
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</li>
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<li><a href="modules/determinants.html#c.zmq_get_psi_det_size:">zmq_get_psi_det_size: (C function)</a>
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</li>
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<li><a href="modules/determinants.html#c.zmq_get_psi_notouch:">zmq_get_psi_notouch: (C function)</a>
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</li>
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<li><a href="modules/zmq.html#c.zmq_lock">zmq_lock (C variable)</a>
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</li>
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<li><a href="modules/zmq.html#c.zmq_port:">zmq_port: (C function)</a>
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</li>
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</ul></td>
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<td style="width: 33%; vertical-align: top;"><ul>
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<li><a href="modules/zmq.html#c.zmq_port_start">zmq_port_start (C variable)</a>
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</li>
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<li><a href="modules/cipsi.html#c.zmq_pt2:">zmq_pt2: (C function)</a>
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</li>
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<li><a href="modules/zmq.html#c.zmq_put8_dvector:">zmq_put8_dvector: (C function)</a>
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</li>
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<li><a href="modules/zmq.html#c.zmq_put8_ivector:">zmq_put8_ivector: (C function)</a>
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</li>
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<li><a href="modules/zmq.html#c.zmq_put_dmatrix:">zmq_put_dmatrix: (C function)</a>
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</li>
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<li><a href="modules/zmq.html#c.zmq_put_dvector:">zmq_put_dvector: (C function)</a>
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</li>
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<li><a href="modules/zmq.html#c.zmq_put_i8matrix:">zmq_put_i8matrix: (C function)</a>
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</li>
|
|
<li><a href="modules/zmq.html#c.zmq_put_imatrix:">zmq_put_imatrix: (C function)</a>
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</li>
|
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<li><a href="modules/zmq.html#c.zmq_put_int:">zmq_put_int: (C function)</a>
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</li>
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<li><a href="modules/zmq.html#c.zmq_put_ivector:">zmq_put_ivector: (C function)</a>
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</li>
|
|
<li><a href="modules/determinants.html#c.zmq_put_n_det:">zmq_put_n_det: (C function)</a>
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|
</li>
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<li><a href="modules/determinants.html#c.zmq_put_n_det_alpha_unique:">zmq_put_n_det_alpha_unique: (C function)</a>
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</li>
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<li><a href="modules/determinants.html#c.zmq_put_n_det_beta_unique:">zmq_put_n_det_beta_unique: (C function)</a>
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|
</li>
|
|
<li><a href="modules/selectors_utils.html#c.zmq_put_n_det_generators:">zmq_put_n_det_generators: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/selectors_utils.html#c.zmq_put_n_det_selectors:">zmq_put_n_det_selectors: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.zmq_put_n_states:">zmq_put_n_states: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/davidson.html#c.zmq_put_n_states_diag:">zmq_put_n_states_diag: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.zmq_put_psi:">zmq_put_psi: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.zmq_put_psi_bilinear:">zmq_put_psi_bilinear: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.zmq_put_psi_bilinear_matrix_columns:">zmq_put_psi_bilinear_matrix_columns: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.zmq_put_psi_bilinear_matrix_order:">zmq_put_psi_bilinear_matrix_order: (C function)</a>
|
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</li>
|
|
<li><a href="modules/determinants.html#c.zmq_put_psi_bilinear_matrix_rows:">zmq_put_psi_bilinear_matrix_rows: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.zmq_put_psi_bilinear_matrix_values:">zmq_put_psi_bilinear_matrix_values: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.zmq_put_psi_coef:">zmq_put_psi_coef: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.zmq_put_psi_det:">zmq_put_psi_det: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.zmq_put_psi_det_alpha_unique:">zmq_put_psi_det_alpha_unique: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.zmq_put_psi_det_beta_unique:">zmq_put_psi_det_beta_unique: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/determinants.html#c.zmq_put_psi_det_size:">zmq_put_psi_det_size: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/cipsi.html#c.zmq_selection:">zmq_selection: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.zmq_set_running:">zmq_set_running: (C function)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.zmq_socket_pair_inproc_address">zmq_socket_pair_inproc_address (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.zmq_socket_pull_inproc_address">zmq_socket_pull_inproc_address (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.zmq_socket_pull_tcp_address">zmq_socket_pull_tcp_address (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.zmq_socket_push_inproc_address">zmq_socket_push_inproc_address (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.zmq_socket_push_tcp_address">zmq_socket_push_tcp_address (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.zmq_socket_sub_tcp_address">zmq_socket_sub_tcp_address (C variable)</a>
|
|
</li>
|
|
<li><a href="modules/zmq.html#c.zmq_state">zmq_state (C variable)</a>
|
|
</li>
|
|
</ul></td>
|
|
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