mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-30 15:15:38 +01:00
552 lines
27 KiB
HTML
552 lines
27 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>tools — 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="utils" href="utils.html" />
|
||
|
|
<link rel="prev" title="single_ref_method" href="single_ref_method.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"><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 current"><a class="current reference internal" href="#">tools</a><ul>
|
||
|
|
<li class="toctree-l4"><a class="reference internal" href="#programs">Programs</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="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>tools</li>
|
||
|
|
|
||
|
|
|
||
|
|
<li class="wy-breadcrumbs-aside">
|
||
|
|
|
||
|
|
|
||
|
|
<a href="../_sources/modules/tools.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="tools">
|
||
|
|
<span id="module-tools"></span><h1>tools<a class="headerlink" href="#tools" title="Permalink to this headline">¶</a></h1>
|
||
|
|
<p>Useful tools are grouped in this module.</p>
|
||
|
|
<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/diagonalize_h.html#diagonalize-h"><span class="std std-ref">diagonalize_h</span></a></li>
|
||
|
|
<li><a class="reference internal" href="../programs/fcidump.html#fcidump"><span class="std std-ref">fcidump</span></a></li>
|
||
|
|
<li><a class="reference internal" href="../programs/four_idx_transform.html#four-idx-transform"><span class="std std-ref">four_idx_transform</span></a></li>
|
||
|
|
<li><span class="xref std std-ref">molden</span></li>
|
||
|
|
<li><a class="reference internal" href="../programs/print_e_conv.html#print-e-conv"><span class="std std-ref">print_e_conv</span></a></li>
|
||
|
|
<li><a class="reference internal" href="../programs/print_wf.html#print-wf"><span class="std std-ref">print_wf</span></a></li>
|
||
|
|
<li><a class="reference internal" href="../programs/save_natorb.html#save-natorb"><span class="std std-ref">save_natorb</span></a></li>
|
||
|
|
<li><a class="reference internal" href="../programs/save_one_e_dm.html#save-one-e-dm"><span class="std std-ref">save_one_e_dm</span></a></li>
|
||
|
|
<li><a class="reference internal" href="../programs/save_ortho_mos.html#save-ortho-mos"><span class="std std-ref">save_ortho_mos</span></a></li>
|
||
|
|
<li><a class="reference internal" href="../programs/write_integrals_erf.html#write-integrals-erf"><span class="std std-ref">write_integrals_erf</span></a></li>
|
||
|
|
</ul>
|
||
|
|
</div></blockquote>
|
||
|
|
</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.routine:">
|
||
|
|
<code class="descname">routine:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.routine:" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">write_integrals_erf.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">routine</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<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">diagonalize_h()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">print_wf()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">write_integrals_erf()</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">save_erf_two_e_integrals_ao()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">save_erf_two_e_integrals_mo()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="function">
|
||
|
|
<dt id="c.routine_e_conv:">
|
||
|
|
<code class="descname">routine_e_conv:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.routine_e_conv:" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">print_e_conv.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">routine_e_conv</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>routine called by <code class="xref c c-func docutils literal notranslate"><span class="pre">print_e_conv()</span></code></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">n_states</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>
|
||
|
|
</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">print_e_conv()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
<p>Calls:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_get_iterations_energy_iterations()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_get_iterations_n_det_iterations()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_get_iterations_n_iter()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_get_iterations_pt2_iterations()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="function">
|
||
|
|
<dt id="c.routine_save_one_e_dm:">
|
||
|
|
<code class="descname">routine_save_one_e_dm:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.routine_save_one_e_dm:" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">save_one_e_dm.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">routine_save_one_e_dm</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>routine called by <code class="xref c c-func docutils literal notranslate"><span class="pre">save_one_e_dm()</span></code></p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<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>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</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">save_one_e_dm()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
<p>Calls:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_aux_quantities_data_one_e_dm_alpha_mo()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_aux_quantities_data_one_e_dm_beta_mo()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="function">
|
||
|
|
<dt id="c.write_ao_basis:">
|
||
|
|
<code class="descname">write_ao_basis:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.write_ao_basis:" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">molden.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">write_Ao_basis</span><span class="p">(</span><span class="n">i_unit_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="ao_basis.html#c.nucl_list_shell_aos" title="nucl_list_shell_aos"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_list_shell_aos</span></code></a></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_charge</span></code></li>
|
||
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_l" title="ao_l"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_l</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo</span></code></li>
|
||
|
|
<li><a class="reference internal" href="nuclei.html#c.element_name" title="element_name"><code class="xref c c-data docutils literal notranslate"><span class="pre">element_name</span></code></a></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></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">molden()</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.write_geometry:">
|
||
|
|
<code class="descname">write_geometry:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.write_geometry:" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">molden.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">write_geometry</span><span class="p">(</span><span class="n">i_unit_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="nuclei.html#c.nucl_coord" title="nucl_coord"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_coord</span></code></a></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_charge</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="nuclei.html#c.element_name" title="element_name"><code class="xref c c-data docutils literal notranslate"><span class="pre">element_name</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></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">molden()</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.write_intro_gamess:">
|
||
|
|
<code class="descname">write_intro_gamess:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.write_intro_gamess:" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">molden.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">write_intro_gamess</span><span class="p">(</span><span class="n">i_unit_output</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<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">molden()</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.write_mo_basis:">
|
||
|
|
<code class="descname">write_mo_basis:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.write_mo_basis:" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">molden.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">write_Mo_basis</span><span class="p">(</span><span class="n">i_unit_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="mo_basis.html#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="mo_basis.html#c.mo_coef" title="mo_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef</span></code></a></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_l_char_space" title="ao_l_char_space"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_l_char_space</span></code></a></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_charge</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_nucl</span></code></li>
|
||
|
|
<li><a class="reference internal" href="nuclei.html#c.element_name" title="element_name"><code class="xref c c-data docutils literal notranslate"><span class="pre">element_name</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">molden()</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="utils.html" class="btn btn-neutral float-right" title="utils" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||
|
|
|
||
|
|
|
||
|
|
<a href="single_ref_method.html" class="btn btn-neutral" title="single_ref_method" 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>
|