File: misc.html

package info (click to toggle)
bagel 1.2.2-8
  • links: PTS, VCS
  • area: main
  • in suites: forky, sid, trixie
  • size: 134,940 kB
  • sloc: cpp: 1,236,571; javascript: 15,383; python: 1,461; ansic: 674; makefile: 253; sh: 109
file content (140 lines) | stat: -rw-r--r-- 7,856 bytes parent folder | download | duplicates (4)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140

<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN"
  "http://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">

<html xmlns="http://www.w3.org/1999/xhtml">
  <head>
    <meta http-equiv="X-UA-Compatible" content="IE=Edge" />
    <meta http-equiv="Content-Type" content="text/html; charset=utf-8" />
    <title>Miscellaneous features &#8212; BAGEL Manual</title>
    <link rel="stylesheet" href="../_static/override.css" type="text/css" />
    <link rel="stylesheet" href="../_static/pygments.css" type="text/css" />
    <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 type="text/javascript" src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.1/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script>
    <link rel="search" title="Search" href="../search.html" />
    <link rel="next" title="Orbital localization" href="localization.html" />
    <link rel="prev" title="Description" href="../asd/multisite.html" /> 
  </head><body>
    <div class="related" role="navigation" aria-label="related navigation">
      <h3>Navigation</h3>
      <ul>
        <li class="right" style="margin-right: 10px">
          <a href="localization.html" title="Orbital localization"
             accesskey="N">next</a></li>
        <li class="right" >
          <a href="../asd/multisite.html" title="Description"
             accesskey="P">previous</a> |</li>
        <li class="nav-item nav-item-0"><a href="../index.html">BAGEL Manual</a> &#187;</li>
          <li class="nav-item nav-item-1"><a href="../user-manual.html" accesskey="U"><strong>BAGEL user manual</strong></a> &#187;</li> 
      </ul>
    </div>  

    <div class="document">
      <div class="documentwrapper">
        <div class="bodywrapper">
          <div class="body" role="main">
            
  <div class="section" id="miscellaneous-features">
<span id="misc"></span><h1>Miscellaneous features<a class="headerlink" href="#miscellaneous-features" title="Permalink to this headline">ΒΆ</a></h1>
<p>Molecular properties, printing and reading, processing data.</p>
<div class="toctree-wrapper compound">
<ul>
<li class="toctree-l1"><a class="reference internal" href="localization.html">Orbital localization</a><ul>
<li class="toctree-l2"><a class="reference internal" href="localization.html#description">Description</a></li>
<li class="toctree-l2"><a class="reference internal" href="localization.html#keywords">Keywords</a></li>
<li class="toctree-l2"><a class="reference internal" href="localization.html#example">Example</a></li>
<li class="toctree-l2"><a class="reference internal" href="localization.html#references">References</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="molden.html">MOLDEN</a><ul>
<li class="toctree-l2"><a class="reference internal" href="molden.html#description">Description</a></li>
<li class="toctree-l2"><a class="reference internal" href="molden.html#keywords">Keywords</a></li>
<li class="toctree-l2"><a class="reference internal" href="molden.html#example">Example</a></li>
<li class="toctree-l2"><a class="reference internal" href="molden.html#references">References</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="moprint.html">Printing orbital densities to cube files</a><ul>
<li class="toctree-l2"><a class="reference internal" href="moprint.html#description">Description</a></li>
<li class="toctree-l2"><a class="reference internal" href="moprint.html#keywords">Keywords</a></li>
<li class="toctree-l2"><a class="reference internal" href="moprint.html#example">Example</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="save_ref.html">Saving and loading MOs and CI coefficients</a><ul>
<li class="toctree-l2"><a class="reference internal" href="save_ref.html#description">Description</a></li>
<li class="toctree-l2"><a class="reference internal" href="save_ref.html#keywords">Keywords</a></li>
<li class="toctree-l2"><a class="reference internal" href="save_ref.html#example">Example</a></li>
</ul>
</li>
</ul>
</div>
</div>


          </div>
        </div>
      </div>
      <div class="sphinxsidebar" role="navigation" aria-label="main navigation">
        <div class="sphinxsidebarwrapper">
<h3><a href="../index.html">Table Of Contents</a></h3>
<ul class="current">
<li class="toctree-l1 current"><a class="reference internal" href="../user-manual.html"><strong>BAGEL user manual</strong></a><ul class="current">
<li class="toctree-l2"><a class="reference internal" href="../quickstart/quickstart.html">First steps with BAGEL</a></li>
<li class="toctree-l2"><a class="reference internal" href="../molecule/molecule-toc.html">Molecule specification</a></li>
<li class="toctree-l2"><a class="reference internal" href="../scf/scf.html">Self-consistent field</a></li>
<li class="toctree-l2"><a class="reference internal" href="../ci/ci_methods.html">Configuration interaction</a></li>
<li class="toctree-l2"><a class="reference internal" href="../multi/multi.html">Multiconfiguration self-consistent field</a></li>
<li class="toctree-l2"><a class="reference internal" href="../pt2/pt2.html">Perturbation theory</a></li>
<li class="toctree-l2"><a class="reference internal" href="../smith/smith.html">SMITH3-generated code</a></li>
<li class="toctree-l2"><a class="reference internal" href="../grad/grad.html">Nuclear gradients and related functionalities</a></li>
<li class="toctree-l2"><a class="reference internal" href="../asd/asd.html">Active space decomposition method</a></li>
<li class="toctree-l2 current"><a class="current reference internal" href="#">Miscellaneous features</a></li>
<li class="toctree-l2"><a class="reference internal" href="../supp_info/supp_info.html">Supplementary information</a></li>
<li class="toctree-l2"><a class="reference internal" href="../author.html">Author contributions</a></li>
<li class="toctree-l2"><a class="reference internal" href="../funding.html">Funding and citation</a></li>
</ul>
</li>
</ul>

  <h4>Previous topic</h4>
  <p class="topless"><a href="../asd/multisite.html"
                        title="previous chapter">Description</a></p>
  <h4>Next topic</h4>
  <p class="topless"><a href="localization.html"
                        title="next chapter">Orbital localization</a></p>
<div id="searchbox" style="display: none" role="search">
  <h3>Quick search</h3>
    <div class="searchformwrapper">
    <form class="search" action="../search.html" method="get">
      <input type="text" name="q" />
      <input type="submit" value="Go" />
      <input type="hidden" name="check_keywords" value="yes" />
      <input type="hidden" name="area" value="default" />
    </form>
    </div>
</div>
<script type="text/javascript">$('#searchbox').show(0);</script>
        </div>
      </div>
      <div class="clearer"></div>
    </div>
    <div class="related" role="navigation" aria-label="related navigation">
      <h3>Navigation</h3>
      <ul>
        <li class="right" style="margin-right: 10px">
          <a href="localization.html" title="Orbital localization"
             >next</a></li>
        <li class="right" >
          <a href="../asd/multisite.html" title="Description"
             >previous</a> |</li>
        <li class="nav-item nav-item-0"><a href="../index.html">BAGEL Manual</a> &#187;</li>
          <li class="nav-item nav-item-1"><a href="../user-manual.html" ><strong>BAGEL user manual</strong></a> &#187;</li> 
      </ul>
    </div>
    <div class="footer" role="contentinfo">
        &#169; Copyright 2017, Shiozaki Group.
    </div>
  </body>
</html>