mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-07 22:13:38 +01:00
703 lines
45 KiB
HTML
703 lines
45 KiB
HTML
|
|
|
|
<!DOCTYPE html>
|
|
<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
|
|
<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
|
|
<head>
|
|
<meta charset="utf-8">
|
|
|
|
<meta name="viewport" content="width=device-width, initial-scale=1.0">
|
|
|
|
<title>hartree_fock — Quantum Package 2.0 documentation</title>
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<link rel="stylesheet" href="../_static/css/theme.css" type="text/css" />
|
|
<link rel="stylesheet" href="../_static/pygments.css" type="text/css" />
|
|
<link rel="index" title="Index" href="../genindex.html" />
|
|
<link rel="search" title="Search" href="../search.html" />
|
|
<link rel="next" title="iterations" href="iterations.html" />
|
|
<link rel="prev" title="generators_full" href="generators_full.html" />
|
|
|
|
|
|
<script src="../_static/js/modernizr.min.js"></script>
|
|
|
|
</head>
|
|
|
|
<body class="wy-body-for-nav">
|
|
|
|
|
|
<div class="wy-grid-for-nav">
|
|
|
|
|
|
<nav data-toggle="wy-nav-shift" class="wy-nav-side">
|
|
<div class="wy-side-scroll">
|
|
<div class="wy-side-nav-search">
|
|
|
|
|
|
|
|
<a href="../index.html" class="icon icon-home"> Quantum Package
|
|
|
|
|
|
|
|
</a>
|
|
|
|
|
|
|
|
|
|
<div class="version">
|
|
2.0
|
|
</div>
|
|
|
|
|
|
|
|
|
|
<div role="search">
|
|
<form id="rtd-search-form" class="wy-form" action="../search.html" method="get">
|
|
<input type="text" name="q" placeholder="Search docs" />
|
|
<input type="hidden" name="check_keywords" value="yes" />
|
|
<input type="hidden" name="area" value="default" />
|
|
</form>
|
|
</div>
|
|
|
|
|
|
</div>
|
|
|
|
<div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<p class="caption"><span class="caption-text">Introduction</span></p>
|
|
<ul>
|
|
<li class="toctree-l1"><a class="reference internal" href="../intro/install.html">Installation</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="../intro/selected_ci.html">Selected Configuration Interaction</a></li>
|
|
</ul>
|
|
<p class="caption"><span class="caption-text">User's guide</span></p>
|
|
<ul>
|
|
<li class="toctree-l1"><a class="reference internal" href="../users_guide/quickstart.html">Quick-start guide</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="../users_guide/interfaces.html">Interfaces</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="../users_guide/excited_states.html">Excited states</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="../users_guide/natural_orbitals.html">Natural orbitals</a></li>
|
|
<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>
|
|
<li class="toctree-l1"><a class="reference internal" href="../users_guide/plugins.html">Working with external plugins</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="../users_guide/qp_plugins.html">qp_plugins</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="../users_guide/index.html">Index of commands</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="../users_guide/index.html#index-of-programs">Index of programs</a></li>
|
|
</ul>
|
|
<p class="caption"><span class="caption-text">Programmer's guide</span></p>
|
|
<ul class="current">
|
|
<li class="toctree-l1"><a class="reference internal" href="../programmers_guide/programming.html">Programming in the <em>Quantum Package</em></a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="../programmers_guide/ezfio.html">EZFIO</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="../programmers_guide/plugins.html">Developing plugins</a></li>
|
|
<li class="toctree-l1 current"><a class="reference internal" href="../programmers_guide/index.html">Index for programmers</a><ul class="current">
|
|
<li class="toctree-l2 current"><a class="reference internal" href="../programmers_guide/index.html#index-of-modules">Index of Modules</a><ul class="current">
|
|
<li class="toctree-l3"><a class="reference internal" href="ao_basis.html">ao_basis</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="ao_one_e_ints.html">ao_one_e_integrals</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="ao_two_e_erf_ints.html">ao_two_e_erf_ints</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="ao_two_e_ints.html">ao_two_e_ints</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="aux_quantities.html">aux_quantities</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="becke_numerical_grid.html">becke_numerical_grid</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="bitmask.html">bitmask module</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="cipsi.html">cipsi</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="cis.html">cis</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="cisd.html">cisd</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="davidson.html">davidson</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="davidson_dressed.html">davidson_dressed</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="davidson_undressed.html">davidson_undressed</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="density_for_dft.html">density_for_dft</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="determinants.html">determinants</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="dft_keywords.html">dft_keywords</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="dft_utils_in_r.html">dft_utils_in_r</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="dft_utils_one_e.html">dft_utils_one_e</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="dressing.html">dress_zmq</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="electrons.html">electrons</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="ezfio_files.html">ezfio_files</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="fci.html">fci</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="generators_cas.html">generators_cas</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="generators_full.html">generators_full</a></li>
|
|
<li class="toctree-l3 current"><a class="current reference internal" href="#">hartree_fock</a><ul>
|
|
<li class="toctree-l4"><a class="reference internal" href="#ezfio-parameters">EZFIO parameters</a></li>
|
|
<li class="toctree-l4"><a class="reference internal" href="#programs">Programs</a></li>
|
|
<li class="toctree-l4"><a class="reference internal" href="#providers">Providers</a></li>
|
|
<li class="toctree-l4"><a class="reference internal" href="#subroutines-functions">Subroutines / functions</a></li>
|
|
</ul>
|
|
</li>
|
|
<li class="toctree-l3"><a class="reference internal" href="iterations.html">iterations</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="kohn_sham.html">kohn_sham</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="kohn_sham_rs.html">kohn_sham_rs</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="mo_basis.html">mo_basis</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="mo_guess.html">mo_guess</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="mo_one_e_ints.html">mo_one_e_integrals</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="mo_two_e_erf_ints.html">mo_two_e_erf_ints</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="mo_two_e_ints.html">mo_two_e_ints</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="mpi.html">mpi</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="nuclei.html">nuclei</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="perturbation.html">perturbation</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="pseudo.html">pseudo</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="psiref_cas.html">psiref_cas</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="psiref_utils.html">psiref_utils</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="scf_utils.html">scf_utils</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="selectors_cassd.html">selectors_cassd</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="selectors_full.html">selectors_full</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="selectors_utils.html">selectors_utils</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="single_ref_method.html">single_ref_method</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="tools.html">tools</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="utils.html">utils</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="zmq.html">zmq</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="../programmers_guide/qp_name.html">qp_name</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="../programmers_guide/qp_test.html">qp_test</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="../programmers_guide/conventions.html">Coding conventions</a></li>
|
|
</ul>
|
|
</li>
|
|
<li class="toctree-l2"><a class="reference internal" href="../programmers_guide/index.html#index-of-providers">Index of Providers</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="../programmers_guide/index.html#index-of-subroutines-functions">Index of Subroutines/Functions</a></li>
|
|
</ul>
|
|
</li>
|
|
<li class="toctree-l1"><a class="reference internal" href="../programmers_guide/plugins.html">Developing plugins</a></li>
|
|
</ul>
|
|
<p class="caption"><span class="caption-text">Appendix</span></p>
|
|
<ul>
|
|
<li class="toctree-l1"><a class="reference internal" href="../appendix/benchmarks.html">Benchmarks</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="../appendix/research.html">Some research made with the <em>Quantum Package</em></a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="../appendix/license.html">License</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="../appendix/contributors.html">Contributors</a></li>
|
|
</ul>
|
|
|
|
|
|
|
|
</div>
|
|
</div>
|
|
</nav>
|
|
|
|
<section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
|
|
|
|
|
|
<nav class="wy-nav-top" aria-label="top navigation">
|
|
|
|
<i data-toggle="wy-nav-top" class="fa fa-bars"></i>
|
|
<a href="../index.html">Quantum Package</a>
|
|
|
|
</nav>
|
|
|
|
|
|
<div class="wy-nav-content">
|
|
|
|
<div class="rst-content">
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<div role="navigation" aria-label="breadcrumbs navigation">
|
|
|
|
<ul class="wy-breadcrumbs">
|
|
|
|
<li><a href="../index.html">Docs</a> »</li>
|
|
|
|
<li><a href="../programmers_guide/index.html">Index for programmers</a> »</li>
|
|
|
|
<li>hartree_fock</li>
|
|
|
|
|
|
<li class="wy-breadcrumbs-aside">
|
|
|
|
|
|
<a href="../_sources/modules/hartree_fock.rst.txt" rel="nofollow"> View page source</a>
|
|
|
|
|
|
</li>
|
|
|
|
</ul>
|
|
|
|
|
|
<hr/>
|
|
</div>
|
|
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
|
<div itemprop="articleBody">
|
|
|
|
<div class="section" id="hartree-fock">
|
|
<span id="module-hartree-fock"></span><h1>hartree_fock<a class="headerlink" href="#hartree-fock" title="Permalink to this headline">¶</a></h1>
|
|
<p>The <a class="reference internal" href="../programs/scf.html#scf"><span class="std std-ref">scf</span></a> program performs <em>Restricted</em> Hartree-Fock
|
|
calculations (the spatial part of the <abbr title="Molecular Orbitals">MOs</abbr> is common for alpha and beta
|
|
spinorbitals).</p>
|
|
<p>The Hartree-Fock algorithm is a <abbr title="Self Consistent Field">SCF</abbr> and therefore is based on the
|
|
<span class="xref std std-ref">module_scf_utils`</span> module.</p>
|
|
<p>The Fock matrix is defined in <code class="file docutils literal notranslate"><span class="pre">hartree_fock</span> <span class="pre">fock_matrix_hf.irp.f</span></code>.</p>
|
|
<div class="section" id="ezfio-parameters">
|
|
<h2>EZFIO parameters<a class="headerlink" href="#ezfio-parameters" title="Permalink to this headline">¶</a></h2>
|
|
<dl class="option">
|
|
<dt id="cmdoption-hartree-fock-arg-energy">
|
|
<code class="descname">energy</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-hartree-fock-arg-energy" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>Energy HF</p>
|
|
</dd></dl>
|
|
|
|
</div>
|
|
<div class="section" id="programs">
|
|
<h2>Programs<a class="headerlink" href="#programs" title="Permalink to this headline">¶</a></h2>
|
|
<blockquote>
|
|
<div><ul class="simple">
|
|
<li><a class="reference internal" href="../programs/scf.html#scf"><span class="std std-ref">scf</span></a></li>
|
|
</ul>
|
|
</div></blockquote>
|
|
</div>
|
|
<div class="section" id="providers">
|
|
<h2>Providers<a class="headerlink" href="#providers" title="Permalink to this headline">¶</a></h2>
|
|
<dl class="var">
|
|
<dt id="c.ao_two_e_integral_alpha">
|
|
<code class="descname">ao_two_e_integral_alpha</code><a class="headerlink" href="#c.ao_two_e_integral_alpha" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">hartree_fock/fock_matrix_hf.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_two_e_integral_alpha</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_two_e_integral_beta</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Alpha Fock matrix in AO basis set</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_coef_normalized_ordered_transp" title="ao_coef_normalized_ordered_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized_ordered_transp</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_expo_ordered_transp" title="ao_expo_ordered_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo_ordered_transp</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_two_e_ints.html#c.ao_integrals_map" title="ao_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_map</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_threshold</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_nucl</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_one_e_ints.html#c.ao_overlap_abs" title="ao_overlap_abs"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_overlap_abs</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_power</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num</span></code></li>
|
|
<li><a class="reference internal" href="ao_two_e_ints.html#c.ao_two_e_integral_schwartz" title="ao_two_e_integral_schwartz"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integral_schwartz</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_two_e_ints.html#c.ao_two_e_integrals_in_map" title="ao_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integrals_in_map</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">do_direct_integrals</span></code></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.n_pt_max_integrals" title="n_pt_max_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_pt_max_integrals</span></code></a></li>
|
|
<li><a class="reference internal" href="nuclei.html#c.nucl_coord" title="nucl_coord"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_coord</span></code></a></li>
|
|
<li><a class="reference internal" href="scf_utils.html#c.scf_density_matrix_ao_alpha" title="scf_density_matrix_ao_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_density_matrix_ao_alpha</span></code></a></li>
|
|
<li><a class="reference internal" href="scf_utils.html#c.scf_density_matrix_ao_beta" title="scf_density_matrix_ao_beta"><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_density_matrix_ao_beta</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.fock_matrix_ao_alpha" title="fock_matrix_ao_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_ao_alpha</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.hf_energy" title="hf_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">hf_energy</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.ao_two_e_integral_beta">
|
|
<code class="descname">ao_two_e_integral_beta</code><a class="headerlink" href="#c.ao_two_e_integral_beta" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">hartree_fock/fock_matrix_hf.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_two_e_integral_alpha</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_two_e_integral_beta</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Alpha Fock matrix in AO basis set</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_coef_normalized_ordered_transp" title="ao_coef_normalized_ordered_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized_ordered_transp</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_expo_ordered_transp" title="ao_expo_ordered_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo_ordered_transp</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_two_e_ints.html#c.ao_integrals_map" title="ao_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_map</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_threshold</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_nucl</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_one_e_ints.html#c.ao_overlap_abs" title="ao_overlap_abs"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_overlap_abs</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_power</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num</span></code></li>
|
|
<li><a class="reference internal" href="ao_two_e_ints.html#c.ao_two_e_integral_schwartz" title="ao_two_e_integral_schwartz"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integral_schwartz</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_two_e_ints.html#c.ao_two_e_integrals_in_map" title="ao_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integrals_in_map</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">do_direct_integrals</span></code></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.n_pt_max_integrals" title="n_pt_max_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_pt_max_integrals</span></code></a></li>
|
|
<li><a class="reference internal" href="nuclei.html#c.nucl_coord" title="nucl_coord"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_coord</span></code></a></li>
|
|
<li><a class="reference internal" href="scf_utils.html#c.scf_density_matrix_ao_alpha" title="scf_density_matrix_ao_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_density_matrix_ao_alpha</span></code></a></li>
|
|
<li><a class="reference internal" href="scf_utils.html#c.scf_density_matrix_ao_beta" title="scf_density_matrix_ao_beta"><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_density_matrix_ao_beta</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.fock_matrix_ao_alpha" title="fock_matrix_ao_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_ao_alpha</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.hf_energy" title="hf_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">hf_energy</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.extra_e_contrib_density">
|
|
<code class="descname">extra_e_contrib_density</code><a class="headerlink" href="#c.extra_e_contrib_density" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">hartree_fock/hf_energy.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">extra_e_contrib_density</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Extra contribution to the SCF energy coming from the density.</p>
|
|
<p>For a Hartree-Fock calculation: extra_e_contrib_density = 0</p>
|
|
<p>For a Kohn-Sham or Range-separated Kohn-Sham: the exchange/correlation - trace of the V_xc potential</p>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="scf_utils.html#c.scf_energy" title="scf_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_energy</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.fock_matrix_ao_alpha">
|
|
<code class="descname">fock_matrix_ao_alpha</code><a class="headerlink" href="#c.fock_matrix_ao_alpha" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">hartree_fock/fock_matrix_hf.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">fock_matrix_ao_alpha</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">fock_matrix_ao_beta</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Alpha Fock matrix in AO basis set</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_one_e_ints.html#c.ao_one_e_integrals" title="ao_one_e_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_one_e_integrals</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_two_e_integral_alpha" title="ao_two_e_integral_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integral_alpha</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="scf_utils.html#c.fock_matrix_ao" title="fock_matrix_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_ao</span></code></a></li>
|
|
<li><a class="reference internal" href="scf_utils.html#c.fock_matrix_mo_alpha" title="fock_matrix_mo_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_mo_alpha</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="scf_utils.html#c.fock_matrix_mo_beta" title="fock_matrix_mo_beta"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_mo_beta</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="scf_utils.html#c.scf_energy" title="scf_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_energy</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.fock_matrix_ao_beta">
|
|
<code class="descname">fock_matrix_ao_beta</code><a class="headerlink" href="#c.fock_matrix_ao_beta" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">hartree_fock/fock_matrix_hf.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">fock_matrix_ao_alpha</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">fock_matrix_ao_beta</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Alpha Fock matrix in AO basis set</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_one_e_ints.html#c.ao_one_e_integrals" title="ao_one_e_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_one_e_integrals</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_two_e_integral_alpha" title="ao_two_e_integral_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integral_alpha</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="scf_utils.html#c.fock_matrix_ao" title="fock_matrix_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_ao</span></code></a></li>
|
|
<li><a class="reference internal" href="scf_utils.html#c.fock_matrix_mo_alpha" title="fock_matrix_mo_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_mo_alpha</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="scf_utils.html#c.fock_matrix_mo_beta" title="fock_matrix_mo_beta"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_mo_beta</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="scf_utils.html#c.scf_energy" title="scf_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_energy</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.hf_energy">
|
|
<code class="descname">hf_energy</code><a class="headerlink" href="#c.hf_energy" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">hartree_fock/hf_energy.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">hf_energy</span>
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">hf_two_electron_energy</span>
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">hf_one_electron_energy</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="ao_one_e_ints.html#c.ao_one_e_integrals" title="ao_one_e_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_one_e_integrals</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_two_e_integral_alpha" title="ao_two_e_integral_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integral_alpha</span></code></a></li>
|
|
<li><a class="reference internal" href="nuclei.html#c.nuclear_repulsion" title="nuclear_repulsion"><code class="xref c c-data docutils literal notranslate"><span class="pre">nuclear_repulsion</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="scf_utils.html#c.scf_density_matrix_ao_alpha" title="scf_density_matrix_ao_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_density_matrix_ao_alpha</span></code></a></li>
|
|
<li><a class="reference internal" href="scf_utils.html#c.scf_density_matrix_ao_beta" title="scf_density_matrix_ao_beta"><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_density_matrix_ao_beta</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.hf_one_electron_energy">
|
|
<code class="descname">hf_one_electron_energy</code><a class="headerlink" href="#c.hf_one_electron_energy" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">hartree_fock/hf_energy.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">hf_energy</span>
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">hf_two_electron_energy</span>
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">hf_one_electron_energy</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="ao_one_e_ints.html#c.ao_one_e_integrals" title="ao_one_e_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_one_e_integrals</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_two_e_integral_alpha" title="ao_two_e_integral_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integral_alpha</span></code></a></li>
|
|
<li><a class="reference internal" href="nuclei.html#c.nuclear_repulsion" title="nuclear_repulsion"><code class="xref c c-data docutils literal notranslate"><span class="pre">nuclear_repulsion</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="scf_utils.html#c.scf_density_matrix_ao_alpha" title="scf_density_matrix_ao_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_density_matrix_ao_alpha</span></code></a></li>
|
|
<li><a class="reference internal" href="scf_utils.html#c.scf_density_matrix_ao_beta" title="scf_density_matrix_ao_beta"><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_density_matrix_ao_beta</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.hf_two_electron_energy">
|
|
<code class="descname">hf_two_electron_energy</code><a class="headerlink" href="#c.hf_two_electron_energy" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">hartree_fock/hf_energy.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">hf_energy</span>
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">hf_two_electron_energy</span>
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">hf_one_electron_energy</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="ao_one_e_ints.html#c.ao_one_e_integrals" title="ao_one_e_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_one_e_integrals</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_two_e_integral_alpha" title="ao_two_e_integral_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integral_alpha</span></code></a></li>
|
|
<li><a class="reference internal" href="nuclei.html#c.nuclear_repulsion" title="nuclear_repulsion"><code class="xref c c-data docutils literal notranslate"><span class="pre">nuclear_repulsion</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="scf_utils.html#c.scf_density_matrix_ao_alpha" title="scf_density_matrix_ao_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_density_matrix_ao_alpha</span></code></a></li>
|
|
<li><a class="reference internal" href="scf_utils.html#c.scf_density_matrix_ao_beta" title="scf_density_matrix_ao_beta"><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_density_matrix_ao_beta</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
</div>
|
|
<div class="section" id="subroutines-functions">
|
|
<h2>Subroutines / functions<a class="headerlink" href="#subroutines-functions" title="Permalink to this headline">¶</a></h2>
|
|
<dl class="function">
|
|
<dt id="c.create_guess:">
|
|
<code class="descname">create_guess:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.create_guess:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">hartree_fock/scf.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">create_guess</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Create a MO guess if no MOs are present in the EZFIO directory</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ezfio_files.html#c.ezfio_filename" title="ezfio_filename"><code class="xref c c-data docutils literal notranslate"><span class="pre">ezfio_filename</span></code></a></li>
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_coef" title="mo_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_guess_type</span></code></li>
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_one_e_integrals" title="mo_one_e_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_one_e_integrals</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_guess.html#c.ao_ortho_lowdin_coef" title="ao_ortho_lowdin_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_lowdin_coef</span></code></a></li>
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_label" title="mo_label"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_label</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">scf()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Calls:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_has_mo_basis_mo_coef()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">huckel_guess()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">mo_as_eigvectors_of_mo_matrix()</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Touches:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.fock_matrix_ao_alpha" title="fock_matrix_ao_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_ao_alpha</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.fock_matrix_ao_alpha" title="fock_matrix_ao_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_ao_alpha</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_coef" title="mo_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_label" title="mo_label"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_label</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.run:">
|
|
<code class="descname">run:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.run:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">hartree_fock/scf.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">run</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Run SCF calculation</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="scf_utils.html#c.scf_energy" title="scf_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_energy</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_label" title="mo_label"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_label</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">pt2()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">scf()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Calls:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_hartree_fock_energy()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">roothaan_hall_scf()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Touches:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.fock_matrix_ao_alpha" title="fock_matrix_ao_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_ao_alpha</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.fock_matrix_ao_alpha" title="fock_matrix_ao_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_ao_alpha</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_coef" title="mo_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">level_shift</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_coef" title="mo_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
</div>
|
|
</div>
|
|
|
|
|
|
</div>
|
|
|
|
</div>
|
|
<footer>
|
|
|
|
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
|
|
|
<a href="iterations.html" class="btn btn-neutral float-right" title="iterations" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right"></span></a>
|
|
|
|
|
|
<a href="generators_full.html" class="btn btn-neutral" title="generators_full" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
|
|
|
</div>
|
|
|
|
|
|
<hr/>
|
|
|
|
<div role="contentinfo">
|
|
<p>
|
|
© Copyright 2018, A. Scemama, E. Giner
|
|
|
|
</p>
|
|
</div>
|
|
Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/rtfd/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
|
|
|
|
</footer>
|
|
|
|
</div>
|
|
</div>
|
|
|
|
</section>
|
|
|
|
</div>
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<script type="text/javascript" id="documentation_options" data-url_root="../" src="../_static/documentation_options.js"></script>
|
|
<script type="text/javascript" src="../_static/jquery.js"></script>
|
|
<script type="text/javascript" src="../_static/underscore.js"></script>
|
|
<script type="text/javascript" src="../_static/doctools.js"></script>
|
|
<script async="async" type="text/javascript" src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.1/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script>
|
|
|
|
|
|
|
|
|
|
<script type="text/javascript" src="../_static/js/theme.js"></script>
|
|
|
|
<script type="text/javascript">
|
|
jQuery(function () {
|
|
SphinxRtdTheme.Navigation.enable(true);
|
|
});
|
|
</script>
|
|
|
|
</body>
|
|
</html> |