mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-30 23:25:39 +01:00
765 lines
50 KiB
HTML
765 lines
50 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>kohn_sham_rs — 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="mo_basis" href="mo_basis.html" />
|
||
|
|
<link rel="prev" title="kohn_sham" href="kohn_sham.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"><a class="reference internal" href="hartree_fock.html">hartree_fock</a></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 current"><a class="current reference internal" href="#">kohn_sham_rs</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="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>kohn_sham_rs</li>
|
||
|
|
|
||
|
|
|
||
|
|
<li class="wy-breadcrumbs-aside">
|
||
|
|
|
||
|
|
|
||
|
|
<a href="../_sources/modules/kohn_sham_rs.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="kohn-sham-rs">
|
||
|
|
<span id="module-kohn-sham-rs"></span><h1>kohn_sham_rs<a class="headerlink" href="#kohn-sham-rs" title="Permalink to this headline">¶</a></h1>
|
||
|
|
<p>The Range-separated Kohn-Sham module performs <em>Restricted</em> Kohn-Sham calculations (the
|
||
|
|
spatial part of the <abbr title="Molecular Orbitals">MOs</abbr> is common for alpha and beta spinorbitals) where the coulomb interaction is partially treated using exact exchange.
|
||
|
|
The splitting of the interaction between long- and short-range is determined by the range-separation parameter <a class="reference internal" href="ao_two_e_erf_ints.html#cmdoption-ao-two-e-erf-ints-arg-mu-erf"><code class="xref std std-option docutils literal notranslate"><span class="pre">ao_two_e_erf_ints</span> <span class="pre">mu_erf</span></code></a>. The long-range part of the interaction is explicitly treated with exact exchange, and the short-range part of the interaction is treated with appropriate DFT functionals.</p>
|
||
|
|
<p>The Range-separated Kohn-Sham in an SCF and therefore is based on the <code class="docutils literal notranslate"><span class="pre">scf_utils</span></code> structure.
|
||
|
|
It performs the following actions:</p>
|
||
|
|
<ol class="arabic simple">
|
||
|
|
<li>Compute/Read all the one- and two-electron integrals, and store them in memory</li>
|
||
|
|
<li>Check in the <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> database if there is a set of <abbr title="Molecular Orbitals">MOs</abbr>. If there is, it
|
||
|
|
will read them as initial guess. Otherwise, it will create a guess.</li>
|
||
|
|
<li>Perform the <abbr title="Self Consistent Field">SCF</abbr> iterations</li>
|
||
|
|
</ol>
|
||
|
|
<p>The definition of the Fock matrix is in <code class="file docutils literal notranslate"><span class="pre">kohn_sham_rs</span> <span class="pre">fock_matrix_rs_ks.irp.f</span></code>
|
||
|
|
For the keywords related to the <abbr title="Self Consistent Field">SCF</abbr> procedure, see the <code class="docutils literal notranslate"><span class="pre">scf_utils</span></code> directory where you will find all options.
|
||
|
|
The main are:
|
||
|
|
# <a class="reference internal" href="scf_utils.html#cmdoption-scf-utils-arg-thresh-scf"><code class="xref std std-option docutils literal notranslate"><span class="pre">scf_utils</span> <span class="pre">thresh_scf</span></code></a>
|
||
|
|
# <a class="reference internal" href="scf_utils.html#cmdoption-scf-utils-arg-level-shift"><code class="xref std std-option docutils literal notranslate"><span class="pre">scf_utils</span> <span class="pre">level_shift</span></code></a></p>
|
||
|
|
<p>At each iteration, the <abbr title="Molecular Orbitals">MOs</abbr> are saved in the <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> database. Hence, if the calculation
|
||
|
|
crashes for any unexpected reason, the calculation can be restarted by running again
|
||
|
|
the <abbr title="Self Consistent Field">SCF</abbr> with the same <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> database.</p>
|
||
|
|
<p>The <a class="reference external" href="https://en.wikipedia.org/w/index.php?title=DIIS">DIIS</a> algorithm is implemented, as well as the <a class="reference external" href="https://doi.org/10.1002/qua.560070407">level-shifting</a> method.
|
||
|
|
If the <abbr title="Self Consistent Field">SCF</abbr> does not converge, try again with a higher value of <code class="xref std std-option docutils literal notranslate"><span class="pre">level_shift</span></code>.</p>
|
||
|
|
<p>To start a calculation from scratch, the simplest way is to remove the
|
||
|
|
<code class="docutils literal notranslate"><span class="pre">mo_basis</span></code> directory from the <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> database, and run the <abbr title="Self Consistent Field">SCF</abbr> again.</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-kohn-sham-rs-arg-energy">
|
||
|
|
<code class="descname">energy</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-kohn-sham-rs-arg-energy" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>Energy range separated hybrid</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/rs_ks_scf.html#rs-ks-scf"><span class="std std-ref">rs_ks_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_potential_alpha_xc">
|
||
|
|
<code class="descname">ao_potential_alpha_xc</code><a class="headerlink" href="#c.ao_potential_alpha_xc" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">pot_functionals.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_potential_alpha_xc</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_potential_beta_xc</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>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="dft_utils_one_e.html#c.potential_x_alpha_ao" title="potential_x_alpha_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_ao</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
<p>Needed by:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="hartree_fock.html#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.rs_ks_energy" title="rs_ks_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">rs_ks_energy</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.ao_potential_beta_xc">
|
||
|
|
<code class="descname">ao_potential_beta_xc</code><a class="headerlink" href="#c.ao_potential_beta_xc" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">pot_functionals.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_potential_alpha_xc</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_potential_beta_xc</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>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="dft_utils_one_e.html#c.potential_x_alpha_ao" title="potential_x_alpha_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_ao</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
<p>Needed by:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="hartree_fock.html#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.rs_ks_energy" title="rs_ks_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">rs_ks_energy</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.e_correlation_dft">
|
||
|
|
<code class="descname">e_correlation_dft</code><a class="headerlink" href="#c.e_correlation_dft" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">pot_functionals.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">e_correlation_dft</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.energy_x" title="energy_x"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_x</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
<p>Needed by:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="hartree_fock.html#c.extra_e_contrib_density" title="extra_e_contrib_density"><code class="xref c c-data docutils literal notranslate"><span class="pre">extra_e_contrib_density</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.rs_ks_energy" title="rs_ks_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">rs_ks_energy</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.e_exchange_dft">
|
||
|
|
<code class="descname">e_exchange_dft</code><a class="headerlink" href="#c.e_exchange_dft" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">pot_functionals.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">e_exchange_dft</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.energy_x" title="energy_x"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_x</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
<p>Needed by:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="hartree_fock.html#c.extra_e_contrib_density" title="extra_e_contrib_density"><code class="xref c c-data docutils literal notranslate"><span class="pre">extra_e_contrib_density</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.rs_ks_energy" title="rs_ks_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">rs_ks_energy</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.fock_matrix_alpha_no_xc_ao">
|
||
|
|
<code class="descname">fock_matrix_alpha_no_xc_ao</code><a class="headerlink" href="#c.fock_matrix_alpha_no_xc_ao" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">fock_matrix_rs_ks.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_alpha_no_xc_ao</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_beta_no_xc_ao</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>Mono electronic an Coulomb 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="hartree_fock.html#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="hartree_fock.html#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">
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.fock_matrix_beta_no_xc_ao">
|
||
|
|
<code class="descname">fock_matrix_beta_no_xc_ao</code><a class="headerlink" href="#c.fock_matrix_beta_no_xc_ao" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">fock_matrix_rs_ks.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_alpha_no_xc_ao</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_beta_no_xc_ao</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>Mono electronic an Coulomb 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="hartree_fock.html#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="hartree_fock.html#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">
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.fock_matrix_energy">
|
||
|
|
<code class="descname">fock_matrix_energy</code><a class="headerlink" href="#c.fock_matrix_energy" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">rs_ks_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">rs_ks_energy</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">two_e_energy</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">one_e_energy</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">fock_matrix_energy</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">trace_potential_xc</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.</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>
|
||
|
|
<li><a class="reference internal" href="#c.ao_potential_alpha_xc" title="ao_potential_alpha_xc"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_potential_alpha_xc</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="hartree_fock.html#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><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.e_correlation_dft" title="e_correlation_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">e_correlation_dft</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="#c.e_exchange_dft" title="e_exchange_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">e_exchange_dft</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="hartree_fock.html#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="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>
|
||
|
|
<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="hartree_fock.html#c.extra_e_contrib_density" title="extra_e_contrib_density"><code class="xref c c-data docutils literal notranslate"><span class="pre">extra_e_contrib_density</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.one_e_energy">
|
||
|
|
<code class="descname">one_e_energy</code><a class="headerlink" href="#c.one_e_energy" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">rs_ks_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">rs_ks_energy</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">two_e_energy</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">one_e_energy</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">fock_matrix_energy</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">trace_potential_xc</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.</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>
|
||
|
|
<li><a class="reference internal" href="#c.ao_potential_alpha_xc" title="ao_potential_alpha_xc"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_potential_alpha_xc</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="hartree_fock.html#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><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.e_correlation_dft" title="e_correlation_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">e_correlation_dft</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="#c.e_exchange_dft" title="e_exchange_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">e_exchange_dft</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="hartree_fock.html#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="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>
|
||
|
|
<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="hartree_fock.html#c.extra_e_contrib_density" title="extra_e_contrib_density"><code class="xref c c-data docutils literal notranslate"><span class="pre">extra_e_contrib_density</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.rs_ks_energy">
|
||
|
|
<code class="descname">rs_ks_energy</code><a class="headerlink" href="#c.rs_ks_energy" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">rs_ks_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">rs_ks_energy</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">two_e_energy</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">one_e_energy</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">fock_matrix_energy</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">trace_potential_xc</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.</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>
|
||
|
|
<li><a class="reference internal" href="#c.ao_potential_alpha_xc" title="ao_potential_alpha_xc"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_potential_alpha_xc</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="hartree_fock.html#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><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.e_correlation_dft" title="e_correlation_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">e_correlation_dft</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="#c.e_exchange_dft" title="e_exchange_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">e_exchange_dft</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="hartree_fock.html#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="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>
|
||
|
|
<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="hartree_fock.html#c.extra_e_contrib_density" title="extra_e_contrib_density"><code class="xref c c-data docutils literal notranslate"><span class="pre">extra_e_contrib_density</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.trace_potential_xc">
|
||
|
|
<code class="descname">trace_potential_xc</code><a class="headerlink" href="#c.trace_potential_xc" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">rs_ks_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">rs_ks_energy</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">two_e_energy</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">one_e_energy</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">fock_matrix_energy</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">trace_potential_xc</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.</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>
|
||
|
|
<li><a class="reference internal" href="#c.ao_potential_alpha_xc" title="ao_potential_alpha_xc"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_potential_alpha_xc</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="hartree_fock.html#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><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.e_correlation_dft" title="e_correlation_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">e_correlation_dft</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="#c.e_exchange_dft" title="e_exchange_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">e_exchange_dft</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="hartree_fock.html#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="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>
|
||
|
|
<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="hartree_fock.html#c.extra_e_contrib_density" title="extra_e_contrib_density"><code class="xref c c-data docutils literal notranslate"><span class="pre">extra_e_contrib_density</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.two_e_energy">
|
||
|
|
<code class="descname">two_e_energy</code><a class="headerlink" href="#c.two_e_energy" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">rs_ks_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">rs_ks_energy</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">two_e_energy</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">one_e_energy</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">fock_matrix_energy</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">trace_potential_xc</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.</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>
|
||
|
|
<li><a class="reference internal" href="#c.ao_potential_alpha_xc" title="ao_potential_alpha_xc"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_potential_alpha_xc</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="hartree_fock.html#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><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.e_correlation_dft" title="e_correlation_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">e_correlation_dft</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="#c.e_exchange_dft" title="e_exchange_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">e_exchange_dft</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="hartree_fock.html#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="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>
|
||
|
|
<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="hartree_fock.html#c.extra_e_contrib_density" title="extra_e_contrib_density"><code class="xref c c-data docutils literal notranslate"><span class="pre">extra_e_contrib_density</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</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.check_coherence_functional:">
|
||
|
|
<code class="descname">check_coherence_functional:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.check_coherence_functional:" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">rs_ks_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">check_coherence_functional</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">exchange_functional</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">correlation_functional</span></code></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">rs_ks_scf()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
</div>
|
||
|
|
</div>
|
||
|
|
|
||
|
|
|
||
|
|
</div>
|
||
|
|
|
||
|
|
</div>
|
||
|
|
<footer>
|
||
|
|
|
||
|
|
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
||
|
|
|
||
|
|
<a href="mo_basis.html" class="btn btn-neutral float-right" title="mo_basis" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||
|
|
|
||
|
|
|
||
|
|
<a href="kohn_sham.html" class="btn btn-neutral" title="kohn_sham" 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>
|