forked from materialsproject/pymatgen
-
Notifications
You must be signed in to change notification settings - Fork 0
/
pymatgen.core.molecular_orbitals.html
190 lines (171 loc) · 9.99 KB
/
pymatgen.core.molecular_orbitals.html
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
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
<!DOCTYPE html>
<html xmlns="http://www.w3.org/1999/xhtml">
<head>
<meta charset="utf-8" />
<title>pymatgen.core.molecular_orbitals module — pymatgen 2019.5.1 documentation</title>
<link rel="stylesheet" href="_static/proBlue.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="_static/language_data.js"></script>
<script async="async" type="text/javascript" src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.5/latest.js?config=TeX-AMS-MML_HTMLorMML"></script>
<link rel="shortcut icon" href="_static/favicon.ico"/>
<link rel="index" title="Index" href="genindex.html" />
<link rel="search" title="Search" href="search.html" />
<script type="text/javascript">
var _gaq = _gaq || [];
_gaq.push(['_setAccount', 'UA-33990148-1']);
_gaq.push(['_trackPageview']);
</script>
</head><body>
<div class="related" role="navigation" aria-label="related navigation">
<h3>Navigation</h3>
<ul>
<li class="right" style="margin-right: 10px">
<a href="genindex.html" title="General Index"
accesskey="I">index</a></li>
<li class="right" >
<a href="py-modindex.html" title="Python Module Index"
>modules</a> |</li>
<li class="nav-item nav-item-0"><a href="index.html">pymatgen 2019.5.1 documentation</a> »</li>
</ul>
</div>
<div class="document">
<div class="documentwrapper">
<div class="bodywrapper">
<div class="body" role="main">
<div class="section" id="module-pymatgen.core.molecular_orbitals">
<span id="pymatgen-core-molecular-orbitals-module"></span><h1>pymatgen.core.molecular_orbitals module<a class="headerlink" href="#module-pymatgen.core.molecular_orbitals" title="Permalink to this headline">¶</a></h1>
<dl class="class">
<dt id="pymatgen.core.molecular_orbitals.MolecularOrbitals">
<em class="property">class </em><code class="descname">MolecularOrbitals</code><span class="sig-paren">(</span><em>formula</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/core/molecular_orbitals.html#MolecularOrbitals"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Represents the character of bands in a solid. The input is a chemical
formula, since no structural characteristics are taken into account.</p>
<p>The band character of a crystal emerges from the atomic orbitals of the
constituant ions, hybridization/covalent bonds, and the spin-orbit
interaction (ex: Fe2O3). Right now the orbitals are only built from
the uncharged atomic species. Functionality can be improved by:
1) calculate charged ion orbital energies
2) incorportate the coordination enviornment to account for covalant bonds</p>
<p>The atomic orbital energies are stored in pymatgen.core.periodic_table.JSON</p>
<div class="highlight-default notranslate"><div class="highlight"><pre><span></span><span class="gp">>>> </span><span class="n">MOs</span> <span class="o">=</span> <span class="n">MolecularOrbitals</span><span class="p">(</span><span class="s1">'SrTiO3'</span><span class="p">)</span>
<span class="gp">>>> </span><span class="n">MOs</span><span class="o">.</span><span class="n">band_edges</span>
<span class="go">{'HOMO':['O','2p',-0.338381], 'LUMO':['Ti','3d',-0.17001], 'metal':False}</span>
</pre></div>
</div>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>formula as a string. formula must have integer subscripts</strong> (<em>chemical</em>) – </p></li>
<li><p><strong>Ex</strong> – ‘SrTiO3’</p></li>
</ul>
</dd>
</dl>
<dl class="attribute">
<dt id="pymatgen.core.molecular_orbitals.MolecularOrbitals.composition">
<code class="descname">composition</code><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.composition" title="Permalink to this definition">¶</a></dt>
<dd><p>the composition as a dictionary.
Ex: {‘Sr’: 1, ‘Ti’: 1, ‘O’, 3}</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.core.molecular_orbitals.MolecularOrbitals.elements">
<code class="descname">elements</code><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.elements" title="Permalink to this definition">¶</a></dt>
<dd><p>the dictionary keys for the composition</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.core.molecular_orbitals.MolecularOrbitals.elec_neg">
<code class="descname">elec_neg</code><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.elec_neg" title="Permalink to this definition">¶</a></dt>
<dd><p>the maximum pairwise electronegetivity difference</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.core.molecular_orbitals.MolecularOrbitals.aos">
<code class="descname">aos</code><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.aos" title="Permalink to this definition">¶</a></dt>
<dd><p>the consituant atomic orbitals for each element as a
dictionary</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.core.molecular_orbitals.MolecularOrbitals.band_edges">
<code class="descname">band_edges</code><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.band_edges" title="Permalink to this definition">¶</a></dt>
<dd><p>dictionary containing the highest occupied molecular
orbital (HOMO), lowest unocupied molecular orbital
(LUMO), and whether the material is predicted to be a
metal</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.core.molecular_orbitals.MolecularOrbitals.aos_as_list">
<code class="descname">aos_as_list</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/core/molecular_orbitals.html#MolecularOrbitals.aos_as_list"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.aos_as_list" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns a list of atomic orbitals, sorted from lowest to highest energy</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.core.molecular_orbitals.MolecularOrbitals.max_electronegativity">
<code class="descname">max_electronegativity</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/core/molecular_orbitals.html#MolecularOrbitals.max_electronegativity"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.max_electronegativity" title="Permalink to this definition">¶</a></dt>
<dd><p>returns the maximum pairwise electronegativity difference</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.core.molecular_orbitals.MolecularOrbitals.obtain_band_edges">
<code class="descname">obtain_band_edges</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/core/molecular_orbitals.html#MolecularOrbitals.obtain_band_edges"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.obtain_band_edges" title="Permalink to this definition">¶</a></dt>
<dd><p>Fill up the atomic orbitals with available electrons.
Return HOMO, LUMO, and whether it’s a metal.</p>
</dd></dl>
</dd></dl>
</div>
</div>
</div>
</div>
<div class="sphinxsidebar" role="navigation" aria-label="main navigation">
<div class="sphinxsidebarwrapper">
<div role="note" aria-label="source link">
<h3>This Page</h3>
<ul class="this-page-menu">
<li><a href="_sources/pymatgen.core.molecular_orbitals.rst.txt"
rel="nofollow">Show Source</a></li>
</ul>
</div>
<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" />
</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="genindex.html" title="General Index"
>index</a></li>
<li class="right" >
<a href="py-modindex.html" title="Python Module Index"
>modules</a> |</li>
<li class="nav-item nav-item-0"><a href="index.html">pymatgen 2019.5.1 documentation</a> »</li>
</ul>
</div>
<div class="footer" role="contentinfo">
© Copyright 2011, Pymatgen Development Team.
Created using <a href="http://sphinx-doc.org/">Sphinx</a> 2.0.1.
</div>
<div class="footer">This page uses <a href="http://analytics.google.com/">
Google Analytics</a> to collect statistics. You can disable it by blocking
the JavaScript coming from www.google-analytics.com.
<script type="text/javascript">
(function() {
var ga = document.createElement('script');
ga.src = ('https:' == document.location.protocol ?
'https://ssl' : 'http://www') + '.google-analytics.com/ga.js';
ga.setAttribute('async', 'true');
document.documentElement.firstChild.appendChild(ga);
})();
</script>
</div>
</body>
</html>