forked from materialsproject/pymatgen
-
Notifications
You must be signed in to change notification settings - Fork 0
/
pymatgen.analysis.energy_models.html
247 lines (222 loc) · 16.2 KB
/
pymatgen.analysis.energy_models.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
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
<!DOCTYPE html>
<html xmlns="http://www.w3.org/1999/xhtml">
<head>
<meta charset="utf-8" />
<title>pymatgen.analysis.energy_models 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.analysis.energy_models">
<span id="pymatgen-analysis-energy-models-module"></span><h1>pymatgen.analysis.energy_models module<a class="headerlink" href="#module-pymatgen.analysis.energy_models" title="Permalink to this headline">¶</a></h1>
<dl class="class">
<dt id="pymatgen.analysis.energy_models.EnergyModel">
<em class="property">class </em><code class="descname">EnergyModel</code><a class="reference internal" href="_modules/pymatgen/analysis/energy_models.html#EnergyModel"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.EnergyModel" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">monty.json.MSONable</span></code></p>
<p>Abstract structure filter class.</p>
<dl class="classmethod">
<dt id="pymatgen.analysis.energy_models.EnergyModel.from_dict">
<em class="property">classmethod </em><code class="descname">from_dict</code><span class="sig-paren">(</span><em>d</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/energy_models.html#EnergyModel.from_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.EnergyModel.from_dict" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.energy_models.EnergyModel.get_energy">
<code class="descname">get_energy</code><span class="sig-paren">(</span><em>structure</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/energy_models.html#EnergyModel.get_energy"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.EnergyModel.get_energy" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns a boolean for any structure. Structures that return true are
kept in the Transmuter object during filtering.</p>
</dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.analysis.energy_models.EwaldElectrostaticModel">
<em class="property">class </em><code class="descname">EwaldElectrostaticModel</code><span class="sig-paren">(</span><em>real_space_cut=None</em>, <em>recip_space_cut=None</em>, <em>eta=None</em>, <em>acc_factor=8.0</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/energy_models.html#EwaldElectrostaticModel"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.EwaldElectrostaticModel" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.energy_models.EnergyModel" title="pymatgen.analysis.energy_models.EnergyModel"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.analysis.energy_models.EnergyModel</span></code></a></p>
<p>Wrapper around EwaldSum to calculate the electrostatic energy.</p>
<p>Initializes the model. Args have the same definitions as in
<a class="reference internal" href="pymatgen.analysis.ewald.html#pymatgen.analysis.ewald.EwaldSummation" title="pymatgen.analysis.ewald.EwaldSummation"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.analysis.ewald.EwaldSummation</span></code></a>.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>real_space_cut</strong> (<em>float</em>) – Real space cutoff radius dictating how
many terms are used in the real space sum. Defaults to None,
which means determine automagically using the formula given
in gulp 3.1 documentation.</p></li>
<li><p><strong>recip_space_cut</strong> (<em>float</em>) – Reciprocal space cutoff radius.
Defaults to None, which means determine automagically using
the formula given in gulp 3.1 documentation.</p></li>
<li><p><strong>eta</strong> (<em>float</em>) – Screening parameter. Defaults to None, which means
determine automatically.</p></li>
<li><p><strong>acc_factor</strong> (<em>float</em>) – No. of significant figures each sum is
converged to.</p></li>
</ul>
</dd>
</dl>
<dl class="method">
<dt id="pymatgen.analysis.energy_models.EwaldElectrostaticModel.as_dict">
<code class="descname">as_dict</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/energy_models.html#EwaldElectrostaticModel.as_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.EwaldElectrostaticModel.as_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>A JSON serializable dict representation of an object.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.energy_models.EwaldElectrostaticModel.get_energy">
<code class="descname">get_energy</code><span class="sig-paren">(</span><em>structure</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/energy_models.html#EwaldElectrostaticModel.get_energy"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.EwaldElectrostaticModel.get_energy" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns a boolean for any structure. Structures that return true are
kept in the Transmuter object during filtering.</p>
</dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.analysis.energy_models.IsingModel">
<em class="property">class </em><code class="descname">IsingModel</code><span class="sig-paren">(</span><em>j</em>, <em>max_radius</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/energy_models.html#IsingModel"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.IsingModel" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.energy_models.EnergyModel" title="pymatgen.analysis.energy_models.EnergyModel"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.analysis.energy_models.EnergyModel</span></code></a></p>
<p>A very simple Ising model, with r^2 decay.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>j</strong> (<em>float</em>) – The interaction parameter. E = J * spin1 * spin2.</p></li>
<li><p><strong>radius</strong> (<em>float</em>) – max_radius for the interaction.</p></li>
</ul>
</dd>
</dl>
<dl class="method">
<dt id="pymatgen.analysis.energy_models.IsingModel.as_dict">
<code class="descname">as_dict</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/energy_models.html#IsingModel.as_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.IsingModel.as_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>A JSON serializable dict representation of an object.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.energy_models.IsingModel.get_energy">
<code class="descname">get_energy</code><span class="sig-paren">(</span><em>structure</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/energy_models.html#IsingModel.get_energy"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.IsingModel.get_energy" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns a boolean for any structure. Structures that return true are
kept in the Transmuter object during filtering.</p>
</dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.analysis.energy_models.NsitesModel">
<em class="property">class </em><code class="descname">NsitesModel</code><a class="reference internal" href="_modules/pymatgen/analysis/energy_models.html#NsitesModel"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.NsitesModel" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.energy_models.EnergyModel" title="pymatgen.analysis.energy_models.EnergyModel"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.analysis.energy_models.EnergyModel</span></code></a></p>
<p>Sets the energy to the number of sites. More sites => higher “energy”.
Used to rank structures from smallest number of sites to largest number
of sites after enumeration.</p>
<dl class="method">
<dt id="pymatgen.analysis.energy_models.NsitesModel.as_dict">
<code class="descname">as_dict</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/energy_models.html#NsitesModel.as_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.NsitesModel.as_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>A JSON serializable dict representation of an object.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.energy_models.NsitesModel.get_energy">
<code class="descname">get_energy</code><span class="sig-paren">(</span><em>structure</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/energy_models.html#NsitesModel.get_energy"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.NsitesModel.get_energy" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns a boolean for any structure. Structures that return true are
kept in the Transmuter object during filtering.</p>
</dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.analysis.energy_models.SymmetryModel">
<em class="property">class </em><code class="descname">SymmetryModel</code><span class="sig-paren">(</span><em>symprec=0.1</em>, <em>angle_tolerance=5</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/energy_models.html#SymmetryModel"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.SymmetryModel" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.energy_models.EnergyModel" title="pymatgen.analysis.energy_models.EnergyModel"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.analysis.energy_models.EnergyModel</span></code></a></p>
<p>Sets the energy to the -ve of the spacegroup number. Higher symmetry =>
lower “energy”.</p>
<p>Args have same meaning as in
<code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.symmetry.finder.SpacegroupAnalyzer</span></code>.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>symprec</strong> (<em>float</em>) – Symmetry tolerance. Defaults to 0.1.</p></li>
<li><p><strong>angle_tolerance</strong> (<em>float</em>) – Tolerance for angles. Defaults to 5 degrees.</p></li>
</ul>
</dd>
</dl>
<dl class="method">
<dt id="pymatgen.analysis.energy_models.SymmetryModel.as_dict">
<code class="descname">as_dict</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/energy_models.html#SymmetryModel.as_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.SymmetryModel.as_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>A JSON serializable dict representation of an object.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.energy_models.SymmetryModel.get_energy">
<code class="descname">get_energy</code><span class="sig-paren">(</span><em>structure</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/energy_models.html#SymmetryModel.get_energy"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.SymmetryModel.get_energy" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns a boolean for any structure. Structures that return true are
kept in the Transmuter object during filtering.</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.analysis.energy_models.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>