PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-03 20:53:54 +01:00
Code Releases Activity
768cf38afc
QuantumPackage/doc/modules/mo_basis.html
Anthony Scemama b7c7fd7e6f Introduced doc
2019-01-25 14:17:34 +01:00

1114 lines
80 KiB
HTML
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

<!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>mo_basis &mdash; 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_guess" href="mo_guess.html" />
<link rel="prev" title="kohn_sham_rs" href="kohn_sham_rs.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"><a class="reference internal" href="kohn_sham_rs.html">kohn_sham_rs</a></li>
<li class="toctree-l3 current"><a class="current reference internal" href="#">mo_basis</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="#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_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> &raquo;</li>
<li><a href="../programmers_guide/index.html">Index for programmers</a> &raquo;</li>
<li>mo_basis</li>
<li class="wy-breadcrumbs-aside">
<a href="../_sources/modules/mo_basis.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="mo-basis">
<span id="module-mo-basis"></span><h1>mo_basis<a class="headerlink" href="#mo-basis" title="Permalink to this headline"></a></h1>
<p>Molecular orbitals are expressed as</p>
<div class="math notranslate nohighlight">
\[\phi_k({\bf r}) = \sum_i C_{ik} \chi_k({\bf r})\]</div>
<p>where <span class="math notranslate nohighlight">\(\chi_k\)</span> are <em>normalized</em> atomic basis functions.</p>
<p>The current set of <abbr title="Molecular Orbitals">MOs</abbr> has a label <a class="reference internal" href="#cmdoption-mo-basis-arg-mo-label"><code class="xref std std-option docutils literal notranslate"><span class="pre">mo_label</span></code></a>.
When the orbitals are modified, the label should also be updated to keep
everything consistent.</p>
<p>When saving the <abbr title="Molecular Orbitals">MOs</abbr>, the <code class="file docutils literal notranslate"><span class="pre">mo_basis</span></code> directory of the <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> database
is copied in the <code class="file docutils literal notranslate"><span class="pre">save</span></code> directory, named by the current <a class="reference internal" href="#cmdoption-mo-basis-arg-mo-label"><code class="xref std std-option docutils literal notranslate"><span class="pre">mo_label</span></code></a>. All
this is done with the script named <code class="file docutils literal notranslate"><span class="pre">save_current_mos.sh</span></code> in the
<code class="file docutils literal notranslate"><span class="pre">$QP_ROOT/scripts</span></code> directory.</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-mo-basis-arg-mo-num">
<code class="descname">mo_num</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-mo-basis-arg-mo-num" title="Permalink to this definition"></a></dt>
<dd><p>Total number of <abbr title="Molecular Orbitals">MOs</abbr></p>
</dd></dl>
<dl class="option">
<dt id="cmdoption-mo-basis-arg-mo-coef">
<code class="descname">mo_coef</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-mo-basis-arg-mo-coef" title="Permalink to this definition"></a></dt>
<dd><p>Coefficient of the i-th <abbr title="Atomic Orbital">AO</abbr> on the j-th <abbr title="Molecular Orbital">MO</abbr></p>
</dd></dl>
<dl class="option">
<dt id="cmdoption-mo-basis-arg-mo-label">
<code class="descname">mo_label</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-mo-basis-arg-mo-label" title="Permalink to this definition"></a></dt>
<dd><p>Label characterizing the MOS (Local, Canonical, Natural, <em>etc</em>)</p>
</dd></dl>
<dl class="option">
<dt id="cmdoption-mo-basis-arg-mo-occ">
<code class="descname">mo_occ</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-mo-basis-arg-mo-occ" title="Permalink to this definition"></a></dt>
<dd><p><abbr title="Molecular Orbital">MO</abbr> occupation numbers</p>
</dd></dl>
<dl class="option">
<dt id="cmdoption-mo-basis-arg-mo-class">
<code class="descname">mo_class</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-mo-basis-arg-mo-class" title="Permalink to this definition"></a></dt>
<dd><p>[ Core | Inactive | Active | Virtual | Deleted ], as defined by <a class="reference internal" href="../users_guide/qp_set_mo_class.html#qp-set-mo-class"><span class="std std-ref">qp_set_mo_class</span></a></p>
</dd></dl>
<dl class="option">
<dt id="cmdoption-mo-basis-arg-ao-md5">
<code class="descname">ao_md5</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-mo-basis-arg-ao-md5" title="Permalink to this definition"></a></dt>
<dd><p>MD5 checksum characterizing the <abbr title="Atomic Orbital">AO</abbr> basis set.</p>
</dd></dl>
</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.mo_coef">
<code class="descname">mo_coef</code><a class="headerlink" href="#c.mo_coef" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_basis/mos.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">mo_coef</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">)</span>
</pre></div>
</div>
<p>Molecular orbital coefficients on <abbr title="Atomic Orbital">AO</abbr> basis set</p>
<p>mo_coef(i,j) = coefficient of the i-th <abbr title="Atomic Orbital">AO</abbr> on the jth mo</p>
<p>mo_label : Label characterizing the MOS (local, canonical, natural, etc)</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_ortho_canonical_coef" title="ao_ortho_canonical_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_canonical_coef</span></code></a></li>
</ul>
</td><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="#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="mpi.html#c.mpi_master" title="mpi_master"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_master</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.eigenvectors_fock_matrix_mo" title="eigenvectors_fock_matrix_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">eigenvectors_fock_matrix_mo</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>
<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>
<li><a class="reference internal" href="scf_utils.html#c.fps_spf_matrix_mo" title="fps_spf_matrix_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">fps_spf_matrix_mo</span></code></a></li>
<li><a class="reference internal" href="#c.mo_coef_in_ao_ortho_basis" title="mo_coef_in_ao_ortho_basis"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef_in_ao_ortho_basis</span></code></a></li>
<li><a class="reference internal" href="#c.mo_coef_transp" title="mo_coef_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef_transp</span></code></a></li>
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_dipole_x" title="mo_dipole_x"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_dipole_x</span></code></a></li>
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_integrals_n_e" title="mo_integrals_n_e"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_n_e</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_integrals_n_e_per_atom" title="mo_integrals_n_e_per_atom"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_n_e_per_atom</span></code></a></li>
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_kinetic_integrals" title="mo_kinetic_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_kinetic_integrals</span></code></a></li>
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_overlap" title="mo_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_overlap</span></code></a></li>
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_pseudo_integrals" title="mo_pseudo_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_pseudo_integrals</span></code></a></li>
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_spread_x" title="mo_spread_x"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_spread_x</span></code></a></li>
<li><a class="reference internal" href="mo_two_e_erf_ints.html#c.mo_two_e_int_erf_jj_from_ao" title="mo_two_e_int_erf_jj_from_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_int_erf_jj_from_ao</span></code></a></li>
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integral_jj_from_ao" title="mo_two_e_integral_jj_from_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integral_jj_from_ao</span></code></a></li>
<li><a class="reference internal" href="mo_two_e_erf_ints.html#c.mo_two_e_integrals_erf_in_map" title="mo_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_erf_in_map</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integrals_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_in_map</span></code></a></li>
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integrals_vv_from_ao" title="mo_two_e_integrals_vv_from_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_vv_from_ao</span></code></a></li>
<li><a class="reference internal" href="determinants.html#c.one_e_dm_ao_alpha" title="one_e_dm_ao_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_ao_alpha</span></code></a></li>
<li><a class="reference internal" href="determinants.html#c.one_e_spin_density_ao" title="one_e_spin_density_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_spin_density_ao</span></code></a></li>
<li><a class="reference internal" href="determinants.html#c.psi_det" title="psi_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det</span></code></a></li>
<li><a class="reference internal" href="mo_one_e_ints.html#c.s_mo_coef" title="s_mo_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">s_mo_coef</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>
</dd></dl>
<dl class="var">
<dt id="c.mo_coef_begin_iteration">
<code class="descname">mo_coef_begin_iteration</code><a class="headerlink" href="#c.mo_coef_begin_iteration" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_basis/track_orb.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">mo_coef_begin_iteration</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">)</span>
</pre></div>
</div>
<p>Void provider to store the coefficients of the <abbr title="Molecular Orbital">MO</abbr> basis at the beginning of the SCF iteration</p>
<p>Usefull to track some orbitals</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="#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
</ul>
</td><td><ul class="simple">
</ul>
</td></tr></table>
</dd></dl>
<dl class="var">
<dt id="c.mo_coef_in_ao_ortho_basis">
<code class="descname">mo_coef_in_ao_ortho_basis</code><a class="headerlink" href="#c.mo_coef_in_ao_ortho_basis" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_basis/mos.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">mo_coef_in_ao_ortho_basis</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">)</span>
</pre></div>
</div>
<p><abbr title="Molecular Orbital">MO</abbr> coefficients in orthogonalized <abbr title="Atomic Orbital">AO</abbr> basis</p>
<p><span class="math notranslate nohighlight">\(C^{-1}.C_{mo}\)</span></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_ortho_canonical_coef_inv" title="ao_ortho_canonical_coef_inv"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_canonical_coef_inv</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="#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="#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
</ul>
</td></tr></table>
</dd></dl>
<dl class="var">
<dt id="c.mo_coef_transp">
<code class="descname">mo_coef_transp</code><a class="headerlink" href="#c.mo_coef_transp" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_basis/mos.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">mo_coef_transp</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
</pre></div>
</div>
<p><abbr title="Molecular Orbital">MO</abbr> coefficients on <abbr title="Atomic Orbital">AO</abbr> 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="#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="#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</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="mo_two_e_erf_ints.html#c.mo_two_e_int_erf_jj_from_ao" title="mo_two_e_int_erf_jj_from_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_int_erf_jj_from_ao</span></code></a></li>
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integral_jj_from_ao" title="mo_two_e_integral_jj_from_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integral_jj_from_ao</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="mo_two_e_erf_ints.html#c.mo_two_e_integrals_erf_in_map" title="mo_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_erf_in_map</span></code></a></li>
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integrals_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_in_map</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integrals_vv_from_ao" title="mo_two_e_integrals_vv_from_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_vv_from_ao</span></code></a></li>
</ul>
</td></tr></table>
</dd></dl>
<dl class="var">
<dt id="c.mo_label">
<code class="descname">mo_label</code><a class="headerlink" href="#c.mo_label" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_basis/mos.irp.f</span></code></p>
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">character</span><span class="o">*</span><span class="p">(</span><span class="mi">64</span><span class="p">)</span> <span class="p">::</span> <span class="n">mo_label</span>
</pre></div>
</div>
<p><abbr title="Molecular Orbital">MO</abbr> coefficients on <abbr title="Atomic Orbital">AO</abbr> basis set</p>
<p>mo_coef(i,j) = coefficient of the i-th <abbr title="Atomic Orbital">AO</abbr> on the j-th <abbr title="Molecular Orbital">MO</abbr></p>
<p>mo_label : Label characterizing the <abbr title="Molecular Orbitals">MOs</abbr> (local, canonical, natural, etc)</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>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="mpi.html#c.mpi_master" title="mpi_master"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_master</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="determinants.html#c.n_det" title="n_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="determinants.html#c.psi_coef" title="psi_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="determinants.html#c.psi_det" title="psi_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det</span></code></a></li>
</ul>
</td></tr></table>
</dd></dl>
<dl class="var">
<dt id="c.mo_num">
<code class="descname">mo_num</code><a class="headerlink" href="#c.mo_num" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_basis/mos.irp.f</span></code></p>
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="p">::</span> <span class="n">mo_num</span>
</pre></div>
</div>
<p>Number of MOs</p>
<p>Needs:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><a class="reference internal" href="ao_one_e_ints.html#c.ao_ortho_canonical_coef" title="ao_ortho_canonical_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_canonical_coef</span></code></a></li>
</ul>
</td><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>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="mpi.html#c.mpi_master" title="mpi_master"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_master</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="mo_guess.html#c.ao_ortho_canonical_nucl_elec_integrals" title="ao_ortho_canonical_nucl_elec_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_canonical_nucl_elec_integrals</span></code></a></li>
<li><a class="reference internal" href="mo_guess.html#c.ao_ortho_lowdin_nucl_elec_integrals" title="ao_ortho_lowdin_nucl_elec_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_lowdin_nucl_elec_integrals</span></code></a></li>
<li><a class="reference internal" href="mo_two_e_ints.html#c.big_array_coulomb_integrals" title="big_array_coulomb_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">big_array_coulomb_integrals</span></code></a></li>
<li><a class="reference internal" href="mo_two_e_ints.html#c.core_fock_operator" title="core_fock_operator"><code class="xref c c-data docutils literal notranslate"><span class="pre">core_fock_operator</span></code></a></li>
<li><a class="reference internal" href="mo_two_e_erf_ints.html#c.core_fock_operator_erf" title="core_fock_operator_erf"><code class="xref c c-data docutils literal notranslate"><span class="pre">core_fock_operator_erf</span></code></a></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">data_one_e_dm_alpha_mo</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">data_one_e_dm_beta_mo</span></code></li>
<li><a class="reference internal" href="scf_utils.html#c.eigenvectors_fock_matrix_mo" title="eigenvectors_fock_matrix_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">eigenvectors_fock_matrix_mo</span></code></a></li>
<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" title="fock_matrix_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_mo</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>
<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>
<li><a class="reference internal" href="determinants.html#c.fock_operator_closed_shell_ref_bitmask" title="fock_operator_closed_shell_ref_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_operator_closed_shell_ref_bitmask</span></code></a></li>
<li><a class="reference internal" href="determinants.html#c.fock_wee_closed_shell" title="fock_wee_closed_shell"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_wee_closed_shell</span></code></a></li>
<li><a class="reference internal" href="scf_utils.html#c.fps_spf_matrix_mo" title="fps_spf_matrix_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">fps_spf_matrix_mo</span></code></a></li>
<li><a class="reference internal" href="bitmask.html#c.full_ijkl_bitmask" title="full_ijkl_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">full_ijkl_bitmask</span></code></a></li>
<li><a class="reference internal" href="mo_two_e_erf_ints.html#c.int_erf_3_index" title="int_erf_3_index"><code class="xref c c-data docutils literal notranslate"><span class="pre">int_erf_3_index</span></code></a></li>
<li><a class="reference internal" href="bitmask.html#c.list_core_inact_act" title="list_core_inact_act"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_core_inact_act</span></code></a></li>
<li><a class="reference internal" href="bitmask.html#c.list_inact" title="list_inact"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_inact</span></code></a></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_class</span></code></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="#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><a class="reference internal" href="#c.mo_coef_begin_iteration" title="mo_coef_begin_iteration"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef_begin_iteration</span></code></a></li>
<li><a class="reference internal" href="#c.mo_coef_in_ao_ortho_basis" title="mo_coef_in_ao_ortho_basis"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef_in_ao_ortho_basis</span></code></a></li>
<li><a class="reference internal" href="#c.mo_coef_transp" title="mo_coef_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef_transp</span></code></a></li>
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_dipole_x" title="mo_dipole_x"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_dipole_x</span></code></a></li>
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_integrals_cache_min" title="mo_integrals_cache_min"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_cache_min</span></code></a></li>
<li><a class="reference internal" href="mo_two_e_erf_ints.html#c.mo_integrals_erf_cache_min" title="mo_integrals_erf_cache_min"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_cache_min</span></code></a></li>
<li><a class="reference internal" href="mo_two_e_erf_ints.html#c.mo_integrals_erf_map" title="mo_integrals_erf_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_map</span></code></a></li>
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_integrals_map" title="mo_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_map</span></code></a></li>
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_integrals_n_e" title="mo_integrals_n_e"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_n_e</span></code></a></li>
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_integrals_n_e_per_atom" title="mo_integrals_n_e_per_atom"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_n_e_per_atom</span></code></a></li>
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_kinetic_integrals" title="mo_kinetic_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_kinetic_integrals</span></code></a></li>
<li><a class="reference internal" href="#c.mo_occ" title="mo_occ"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_occ</span></code></a></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>
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_overlap" title="mo_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_overlap</span></code></a></li>
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_pseudo_integrals" title="mo_pseudo_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_pseudo_integrals</span></code></a></li>
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_spread_x" title="mo_spread_x"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_spread_x</span></code></a></li>
<li><a class="reference internal" href="mo_two_e_erf_ints.html#c.mo_two_e_int_erf_jj" title="mo_two_e_int_erf_jj"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_int_erf_jj</span></code></a></li>
<li><a class="reference internal" href="mo_two_e_erf_ints.html#c.mo_two_e_int_erf_jj_from_ao" title="mo_two_e_int_erf_jj_from_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_int_erf_jj_from_ao</span></code></a></li>
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integral_jj_from_ao" title="mo_two_e_integral_jj_from_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integral_jj_from_ao</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="mo_two_e_erf_ints.html#c.mo_two_e_integrals_erf_in_map" title="mo_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_erf_in_map</span></code></a></li>
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integrals_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_in_map</span></code></a></li>
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integrals_jj" title="mo_two_e_integrals_jj"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_jj</span></code></a></li>
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integrals_vv_from_ao" title="mo_two_e_integrals_vv_from_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_vv_from_ao</span></code></a></li>
<li><a class="reference internal" href="bitmask.html#c.n_core_orb" title="n_core_orb"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_core_orb</span></code></a></li>
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
<li><a class="reference internal" href="determinants.html#c.one_e_dm_ao_alpha" title="one_e_dm_ao_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_ao_alpha</span></code></a></li>
<li><a class="reference internal" href="determinants.html#c.one_e_dm_dagger_mo_spin_index" title="one_e_dm_dagger_mo_spin_index"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_dagger_mo_spin_index</span></code></a></li>
<li><a class="reference internal" href="determinants.html#c.one_e_dm_mo" title="one_e_dm_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo</span></code></a></li>
<li><a class="reference internal" href="determinants.html#c.one_e_dm_mo_alpha" title="one_e_dm_mo_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha</span></code></a></li>
<li><a class="reference internal" href="determinants.html#c.one_e_dm_mo_alpha_average" title="one_e_dm_mo_alpha_average"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha_average</span></code></a></li>
<li><a class="reference internal" href="determinants.html#c.one_e_dm_mo_diff" title="one_e_dm_mo_diff"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_diff</span></code></a></li>
<li><a class="reference internal" href="determinants.html#c.one_e_dm_mo_spin_index" title="one_e_dm_mo_spin_index"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_spin_index</span></code></a></li>
<li><a class="reference internal" href="determinants.html#c.one_e_spin_density_ao" title="one_e_spin_density_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_spin_density_ao</span></code></a></li>
<li><a class="reference internal" href="determinants.html#c.one_e_spin_density_mo" title="one_e_spin_density_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_spin_density_mo</span></code></a></li>
<li><a class="reference internal" href="determinants.html#c.psi_energy_h_core" title="psi_energy_h_core"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_energy_h_core</span></code></a></li>
<li><a class="reference internal" href="mo_one_e_ints.html#c.s_mo_coef" title="s_mo_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">s_mo_coef</span></code></a></li>
<li><a class="reference internal" href="determinants.html#c.singles_alpha_csc_idx" title="singles_alpha_csc_idx"><code class="xref c c-data docutils literal notranslate"><span class="pre">singles_alpha_csc_idx</span></code></a></li>
<li><a class="reference internal" href="determinants.html#c.singles_beta_csc_idx" title="singles_beta_csc_idx"><code class="xref c c-data docutils literal notranslate"><span class="pre">singles_beta_csc_idx</span></code></a></li>
</ul>
</td></tr></table>
</dd></dl>
<dl class="var">
<dt id="c.mo_occ">
<code class="descname">mo_occ</code><a class="headerlink" href="#c.mo_occ" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_basis/mos.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">mo_occ</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
</pre></div>
</div>
<p><abbr title="Molecular Orbital">MO</abbr> occupation numbers</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">elec_alpha_num</span></code></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_beta_num</span></code></li>
</ul>
</td><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="#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="mpi.html#c.mpi_master" title="mpi_master"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_master</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.ao_ortho_cano_to_ao:">
<code class="descname">ao_ortho_cano_to_ao:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.ao_ortho_cano_to_ao:" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_basis/mos.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">ao_ortho_cano_to_ao</span><span class="p">(</span><span class="n">A_ao</span><span class="p">,</span><span class="n">LDA_ao</span><span class="p">,</span><span class="n">A</span><span class="p">,</span><span class="n">LDA</span><span class="p">)</span>
</pre></div>
</div>
<p>Transform A from the <abbr title="Atomic Orbital">AO</abbr> basis to the orthogonal <abbr title="Atomic Orbital">AO</abbr> basis</p>
<p>$C^{-1}.A_{ao}.C^{dagger-1}$</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_ortho_canonical_coef_inv" title="ao_ortho_canonical_coef_inv"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_canonical_coef_inv</span></code></a></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">dgemm()</span></code></li>
</ul>
</td><td><ul class="simple">
</ul>
</td><td><ul class="simple">
</ul>
</td></tr></table>
</dd></dl>
<dl class="function">
<dt id="c.ao_to_mo:">
<code class="descname">ao_to_mo:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.ao_to_mo:" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_basis/mos.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">ao_to_mo</span><span class="p">(</span><span class="n">A_ao</span><span class="p">,</span><span class="n">LDA_ao</span><span class="p">,</span><span class="n">A_mo</span><span class="p">,</span><span class="n">LDA_mo</span><span class="p">)</span>
</pre></div>
</div>
<p>Transform A from the <abbr title="Atomic Orbital">AO</abbr> basis to the <abbr title="Molecular Orbital">MO</abbr> basis</p>
<p>$C^dagger.A_{ao}.C$</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="#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="#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>
<p>Called by:</p>
<table class="hlist"><tr><td><ul class="simple">
<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>
<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>
<li><a class="reference internal" href="scf_utils.html#c.fps_spf_matrix_mo" title="fps_spf_matrix_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">fps_spf_matrix_mo</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_dipole_x" title="mo_dipole_x"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_dipole_x</span></code></a></li>
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_integrals_n_e" title="mo_integrals_n_e"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_n_e</span></code></a></li>
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_integrals_n_e_per_atom" title="mo_integrals_n_e_per_atom"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_n_e_per_atom</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_kinetic_integrals" title="mo_kinetic_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_kinetic_integrals</span></code></a></li>
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_pseudo_integrals" title="mo_pseudo_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_pseudo_integrals</span></code></a></li>
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_spread_x" title="mo_spread_x"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_spread_x</span></code></a></li>
</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">dgemm()</span></code></li>
</ul>
</td><td><ul class="simple">
</ul>
</td><td><ul class="simple">
</ul>
</td></tr></table>
</dd></dl>
<dl class="function">
<dt id="c.give_all_mos_and_grad_and_lapl_at_r:">
<code class="descname">give_all_mos_and_grad_and_lapl_at_r:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.give_all_mos_and_grad_and_lapl_at_r:" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_basis/mos_in_r.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">give_all_mos_and_grad_and_lapl_at_r</span><span class="p">(</span><span class="n">r</span><span class="p">,</span><span class="n">mos_array</span><span class="p">,</span><span class="n">mos_grad_array</span><span class="p">,</span><span class="n">mos_lapl_array</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="#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="#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>
<p>Calls:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">give_all_aos_and_grad_and_lapl_at_r()</span></code></li>
</ul>
</td><td><ul class="simple">
</ul>
</td><td><ul class="simple">
</ul>
</td></tr></table>
</dd></dl>
<dl class="function">
<dt id="c.give_all_mos_and_grad_at_r:">
<code class="descname">give_all_mos_and_grad_at_r:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.give_all_mos_and_grad_at_r:" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_basis/mos_in_r.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">give_all_mos_and_grad_at_r</span><span class="p">(</span><span class="n">r</span><span class="p">,</span><span class="n">mos_array</span><span class="p">,</span><span class="n">mos_grad_array</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="#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="#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>
<p>Calls:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">give_all_aos_and_grad_at_r()</span></code></li>
</ul>
</td><td><ul class="simple">
</ul>
</td><td><ul class="simple">
</ul>
</td></tr></table>
</dd></dl>
<dl class="function">
<dt id="c.give_all_mos_at_r:">
<code class="descname">give_all_mos_at_r:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.give_all_mos_at_r:" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_basis/mos_in_r.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">give_all_mos_at_r</span><span class="p">(</span><span class="n">r</span><span class="p">,</span><span class="n">mos_array</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="#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="#c.mo_coef_transp" title="mo_coef_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef_transp</span></code></a></li>
</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">dgemv()</span></code></li>
</ul>
</td><td><ul class="simple">
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">give_all_aos_at_r()</span></code></li>
</ul>
</td><td><ul class="simple">
</ul>
</td></tr></table>
</dd></dl>
<dl class="function">
<dt id="c.initialize_mo_coef_begin_iteration:">
<code class="descname">initialize_mo_coef_begin_iteration:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.initialize_mo_coef_begin_iteration:" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_basis/track_orb.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">initialize_mo_coef_begin_iteration</span>
</pre></div>
</div>
<p>Initialize <a class="reference internal" href="#c.mo_coef_begin_iteration" title="mo_coef_begin_iteration"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef_begin_iteration</span></code></a> to the current <a class="reference internal" href="#c.mo_coef" title="mo_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef</span></code></a></p>
<p>Needs:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><a class="reference internal" href="#c.mo_coef_begin_iteration" title="mo_coef_begin_iteration"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef_begin_iteration</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="#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">
</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">damping_scf()</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>
</dd></dl>
<dl class="function">
<dt id="c.mix_mo_jk:">
<code class="descname">mix_mo_jk:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.mix_mo_jk:" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_basis/mos.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">mix_mo_jk</span><span class="p">(</span><span class="n">j</span><span class="p">,</span><span class="n">k</span><span class="p">)</span>
</pre></div>
</div>
<p>Rotates the j-th <abbr title="Molecular Orbital">MO</abbr> with the k-th <abbr title="Molecular Orbital">MO</abbr> to give two new <abbr title="Molecular Orbitals">MOs</abbr> that are</p>
<ul class="simple">
<li>$+ = frac{1}{sqrt{2}} (<a href="#id1"><span class="problematic" id="id2">|</span></a>jrangle + <a href="#id3"><span class="problematic" id="id4">|</span></a>krangle)$</li>
<li>$- = frac{1}{sqrt{2}} (<a href="#id5"><span class="problematic" id="id6">|</span></a>jrangle - <a href="#id7"><span class="problematic" id="id8">|</span></a>krangle)$</li>
</ul>
<p>by convention, the ‘+’ <abbr title="Molecular Orbital">MO</abbr> is in the lowest index (min(j,k))
by convention, the ‘-‘ <abbr title="Molecular Orbital">MO</abbr> is in the highest index (max(j,k))</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="#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">
</ul>
</td></tr></table>
</dd></dl>
<dl class="function">
<dt id="c.mo_as_eigvectors_of_mo_matrix:">
<code class="descname">mo_as_eigvectors_of_mo_matrix:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.mo_as_eigvectors_of_mo_matrix:" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_basis/utils.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">mo_as_eigvectors_of_mo_matrix</span><span class="p">(</span><span class="n">matrix</span><span class="p">,</span><span class="n">n</span><span class="p">,</span><span class="n">m</span><span class="p">,</span><span class="n">label</span><span class="p">,</span><span class="n">sign</span><span class="p">,</span><span class="n">output</span><span class="p">)</span>
</pre></div>
</div>
<p>Needs:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><a class="reference internal" href="#c.mo_label" title="mo_label"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_label</span></code></a></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="#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="#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>
<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">create_guess()</span></code></li>
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">damping_scf()</span></code></li>
</ul>
</td><td><ul class="simple">
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">hcore_guess()</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></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">dgemm()</span></code></li>
</ul>
</td><td><ul class="simple">
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">lapack_diag()</span></code></li>
</ul>
</td><td><ul class="simple">
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">write_time()</span></code></li>
</ul>
</td></tr></table>
</dd></dl>
<dl class="function">
<dt id="c.mo_as_svd_vectors_of_mo_matrix:">
<code class="descname">mo_as_svd_vectors_of_mo_matrix:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.mo_as_svd_vectors_of_mo_matrix:" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_basis/utils.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">mo_as_svd_vectors_of_mo_matrix</span><span class="p">(</span><span class="n">matrix</span><span class="p">,</span><span class="n">lda</span><span class="p">,</span><span class="n">m</span><span class="p">,</span><span class="n">n</span><span class="p">,</span><span class="n">label</span><span class="p">)</span>
</pre></div>
</div>
<p>Needs:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><a class="reference internal" href="#c.mo_label" title="mo_label"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_label</span></code></a></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="#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="#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>
<p>Calls:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">dgemm()</span></code></li>
</ul>
</td><td><ul class="simple">
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">svd()</span></code></li>
</ul>
</td><td><ul class="simple">
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">write_time()</span></code></li>
</ul>
</td></tr></table>
</dd></dl>
<dl class="function">
<dt id="c.mo_as_svd_vectors_of_mo_matrix_eig:">
<code class="descname">mo_as_svd_vectors_of_mo_matrix_eig:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.mo_as_svd_vectors_of_mo_matrix_eig:" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_basis/utils.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">mo_as_svd_vectors_of_mo_matrix_eig</span><span class="p">(</span><span class="n">matrix</span><span class="p">,</span><span class="n">lda</span><span class="p">,</span><span class="n">m</span><span class="p">,</span><span class="n">n</span><span class="p">,</span><span class="n">eig</span><span class="p">,</span><span class="n">label</span><span class="p">)</span>
</pre></div>
</div>
<p>Needs:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><a class="reference internal" href="#c.mo_label" title="mo_label"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_label</span></code></a></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="#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="#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>
<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">set_natural_mos()</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">dgemm()</span></code></li>
</ul>
</td><td><ul class="simple">
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">svd()</span></code></li>
</ul>
</td><td><ul class="simple">
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">write_time()</span></code></li>
</ul>
</td></tr></table>
</dd></dl>
<dl class="function">
<dt id="c.reorder_core_orb:">
<code class="descname">reorder_core_orb:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.reorder_core_orb:" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_basis/track_orb.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">reorder_core_orb</span>
</pre></div>
</div>
<p>routines that takes the current <a class="reference internal" href="#c.mo_coef" title="mo_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef</span></code></a> and reorder the core orbitals (see <a class="reference internal" href="bitmask.html#c.list_core" title="list_core"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_core</span></code></a> and <a class="reference internal" href="bitmask.html#c.n_core_orb" title="n_core_orb"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_core_orb</span></code></a>) according to the overlap with <a class="reference internal" href="#c.mo_coef_begin_iteration" title="mo_coef_begin_iteration"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef_begin_iteration</span></code></a></p>
<p>Needs:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><a class="reference internal" href="#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
<li><a class="reference internal" href="#c.mo_coef_begin_iteration" title="mo_coef_begin_iteration"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef_begin_iteration</span></code></a></li>
<li><a class="reference internal" href="#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="ao_one_e_ints.html#c.ao_overlap" title="ao_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_overlap</span></code></a></li>
<li><a class="reference internal" href="bitmask.html#c.n_core_orb" title="n_core_orb"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_core_orb</span></code></a></li>
</ul>
</td><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="bitmask.html#c.list_inact" title="list_inact"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_inact</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">damping_scf()</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>Calls:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">dsort()</span></code></li>
</ul>
</td><td><ul class="simple">
</ul>
</td><td><ul class="simple">
</ul>
</td></tr></table>
</dd></dl>
<dl class="function">
<dt id="c.save_mos:">
<code class="descname">save_mos:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.save_mos:" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_basis/utils.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">save_mos</span>
</pre></div>
</div>
<p>Needs:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><a class="reference internal" href="#c.mo_occ" title="mo_occ"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_occ</span></code></a></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_md5</span></code></li>
<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>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
<li><a class="reference internal" href="#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">ao_num</span></code></li>
<li><a class="reference internal" href="#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">damping_scf()</span></code></li>
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">hcore_guess()</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>
<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">
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">save_natural_mos()</span></code></li>
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">save_ortho_mos()</span></code></li>
</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_mo_basis_ao_md5()</span></code></li>
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_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">ezfio_set_mo_basis_mo_label()</span></code></li>
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_mo_basis_mo_num()</span></code></li>
</ul>
</td><td><ul class="simple">
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_mo_basis_mo_occ()</span></code></li>
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">system()</span></code></li>
</ul>
</td></tr></table>
</dd></dl>
<dl class="function">
<dt id="c.save_mos_truncated:">
<code class="descname">save_mos_truncated:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.save_mos_truncated:" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_basis/utils.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">save_mos_truncated</span><span class="p">(</span><span class="n">n</span><span class="p">)</span>
</pre></div>
</div>
<p>Needs:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><a class="reference internal" href="#c.mo_occ" title="mo_occ"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_occ</span></code></a></li>
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_md5</span></code></li>
</ul>
</td><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="#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">ao_num</span></code></li>
<li><a class="reference internal" href="#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>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_mo_basis_ao_md5()</span></code></li>
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_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">ezfio_set_mo_basis_mo_label()</span></code></li>
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_mo_basis_mo_num()</span></code></li>
</ul>
</td><td><ul class="simple">
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_mo_basis_mo_occ()</span></code></li>
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">system()</span></code></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="mo_guess.html" class="btn btn-neutral float-right" title="mo_guess" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right"></span></a>
<a href="kohn_sham_rs.html" class="btn btn-neutral" title="kohn_sham_rs" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left"></span> Previous</a>
</div>
<hr/>
<div role="contentinfo">
<p>
&copy; 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>
View Git Blame Copy Permalink