forked from materialsproject/pymatgen
-
Notifications
You must be signed in to change notification settings - Fork 0
/
pymatgen.analysis.ferroelectricity.polarization.html
349 lines (319 loc) · 24.4 KB
/
pymatgen.analysis.ferroelectricity.polarization.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
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
<!DOCTYPE html>
<html xmlns="http://www.w3.org/1999/xhtml">
<head>
<meta charset="utf-8" />
<title>pymatgen.analysis.ferroelectricity.polarization 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.ferroelectricity.polarization">
<span id="pymatgen-analysis-ferroelectricity-polarization-module"></span><h1>pymatgen.analysis.ferroelectricity.polarization module<a class="headerlink" href="#module-pymatgen.analysis.ferroelectricity.polarization" title="Permalink to this headline">¶</a></h1>
<dl class="class">
<dt id="pymatgen.analysis.ferroelectricity.polarization.EnergyTrend">
<em class="property">class </em><code class="descname">EnergyTrend</code><span class="sig-paren">(</span><em>energies</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/ferroelectricity/polarization.html#EnergyTrend"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.EnergyTrend" 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>
<dl class="method">
<dt id="pymatgen.analysis.ferroelectricity.polarization.EnergyTrend.endpoints_minima">
<code class="descname">endpoints_minima</code><span class="sig-paren">(</span><em>slope_cutoff=0.005</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/ferroelectricity/polarization.html#EnergyTrend.endpoints_minima"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.EnergyTrend.endpoints_minima" title="Permalink to this definition">¶</a></dt>
<dd><p>Test if spline endpoints are at minima for a given slope cutoff.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.ferroelectricity.polarization.EnergyTrend.max_spline_jump">
<code class="descname">max_spline_jump</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/ferroelectricity/polarization.html#EnergyTrend.max_spline_jump"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.EnergyTrend.max_spline_jump" title="Permalink to this definition">¶</a></dt>
<dd><p>Get maximum difference between spline and energy trend.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.ferroelectricity.polarization.EnergyTrend.smoothness">
<code class="descname">smoothness</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/ferroelectricity/polarization.html#EnergyTrend.smoothness"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.EnergyTrend.smoothness" title="Permalink to this definition">¶</a></dt>
<dd><p>Get rms average difference between spline and energy trend.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.ferroelectricity.polarization.EnergyTrend.spline">
<code class="descname">spline</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/ferroelectricity/polarization.html#EnergyTrend.spline"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.EnergyTrend.spline" title="Permalink to this definition">¶</a></dt>
<dd><p>Fit spline to energy trend data.</p>
</dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.analysis.ferroelectricity.polarization.Polarization">
<em class="property">class </em><code class="descname">Polarization</code><span class="sig-paren">(</span><em>p_elecs</em>, <em>p_ions</em>, <em>structures</em>, <em>p_elecs_in_cartesian=True</em>, <em>p_ions_in_cartesian=False</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/ferroelectricity/polarization.html#Polarization"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization" 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>Class for recovering the same branch polarization for a set of
polarization calculations along the nonpolar - polar distortion
path of a ferroelectric.</p>
<p>p_elecs, p_ions, and structures lists should be given in order
of nonpolar to polar! For example, the structures returned from:</p>
<blockquote>
<div><p>nonpolar.interpolate(polar,interpolate_lattices=True)</p>
</div></blockquote>
<p>if nonpolar is the nonpolar Structure and polar is the polar structure.</p>
<p>It is assumed that the electronic and ionic dipole moment values
are given in electron Angstroms along the three lattice directions
(a,b,c).</p>
<p>p_elecs: np.array of electronic contribution to the polarization with shape [N, 3]
p_ions: np.array of ionic contribution to the polarization with shape [N, 3]
p_elecs_in_cartesian: whether p_elecs is along Cartesian directions (rather than lattice directions).</p>
<blockquote>
<div><p>Default is True because that is the convention for VASP.</p>
</div></blockquote>
<dl class="simple">
<dt>p_ions_in_cartesian: whether p_ions is along Cartesian directions (rather than lattice directions).</dt><dd><p>Default is False because calc_ionic (which we recommend using for calculating the ionic
contribution to the polarization) uses lattice directions.</p>
</dd>
</dl>
<dl class="classmethod">
<dt id="pymatgen.analysis.ferroelectricity.polarization.Polarization.from_outcars_and_structures">
<em class="property">classmethod </em><code class="descname">from_outcars_and_structures</code><span class="sig-paren">(</span><em>outcars</em>, <em>structures</em>, <em>calc_ionic_from_zval=False</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/ferroelectricity/polarization.html#Polarization.from_outcars_and_structures"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.from_outcars_and_structures" title="Permalink to this definition">¶</a></dt>
<dd><p>Create Polarization object from list of Outcars and Structures in order
of nonpolar to polar.</p>
<p>Note, we recommend calculating the ionic dipole moment using calc_ionic
than using the values in Outcar (see module comments). To do this set
calc_ionic_from_zval = True</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.ferroelectricity.polarization.Polarization.get_lattice_quanta">
<code class="descname">get_lattice_quanta</code><span class="sig-paren">(</span><em>convert_to_muC_per_cm2=True</em>, <em>all_in_polar=True</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/ferroelectricity/polarization.html#Polarization.get_lattice_quanta"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.get_lattice_quanta" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns the dipole / polarization quanta along a, b, and c for
all structures.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.ferroelectricity.polarization.Polarization.get_pelecs_and_pions">
<code class="descname">get_pelecs_and_pions</code><span class="sig-paren">(</span><em>convert_to_muC_per_cm2=False</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/ferroelectricity/polarization.html#Polarization.get_pelecs_and_pions"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.get_pelecs_and_pions" title="Permalink to this definition">¶</a></dt>
<dd><p>Get the electronic and ionic dipole moments / polarizations.</p>
<dl class="simple">
<dt>convert_to_muC_per_cm2: Convert from electron * Angstroms to microCoulomb</dt><dd><p>per centimeter**2</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.ferroelectricity.polarization.Polarization.get_polarization_change">
<code class="descname">get_polarization_change</code><span class="sig-paren">(</span><em>convert_to_muC_per_cm2=True</em>, <em>all_in_polar=True</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/ferroelectricity/polarization.html#Polarization.get_polarization_change"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.get_polarization_change" title="Permalink to this definition">¶</a></dt>
<dd><p>Get difference between nonpolar and polar same branch polarization.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.ferroelectricity.polarization.Polarization.get_polarization_change_norm">
<code class="descname">get_polarization_change_norm</code><span class="sig-paren">(</span><em>convert_to_muC_per_cm2=True</em>, <em>all_in_polar=True</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/ferroelectricity/polarization.html#Polarization.get_polarization_change_norm"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.get_polarization_change_norm" title="Permalink to this definition">¶</a></dt>
<dd><p>Get magnitude of difference between nonpolar and polar same branch
polarization.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.ferroelectricity.polarization.Polarization.get_same_branch_polarization_data">
<code class="descname">get_same_branch_polarization_data</code><span class="sig-paren">(</span><em>convert_to_muC_per_cm2=True</em>, <em>all_in_polar=True</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/ferroelectricity/polarization.html#Polarization.get_same_branch_polarization_data"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.get_same_branch_polarization_data" title="Permalink to this definition">¶</a></dt>
<dd><p>Get same branch dipole moment (convert_to_muC_per_cm2=False)
or polarization for given polarization data (convert_to_muC_per_cm2=True).</p>
<p>Polarization is a lattice vector, meaning it is only defined modulo the
quantum of polarization:</p>
<blockquote>
<div><p>P = P_0 + sum_i frac{n_i e R_i}{Omega}</p>
</div></blockquote>
<p>where n_i is an integer, e is the charge of the electron in microCoulombs,
R_i is a lattice vector, and Omega is the unit cell volume in cm**3
(giving polarization units of microCoulomb per centimeter**2).</p>
<p>The quantum of the dipole moment in electron Angstroms (as given by VASP) is:</p>
<blockquote>
<div><p>sum_i n_i e R_i</p>
</div></blockquote>
<p>where e, the electron charge, is 1 and R_i is a lattice vector, and n_i is an integer.</p>
<p>Given N polarization calculations in order from nonpolar to polar, this algorithm
minimizes the distance between adjacent polarization images. To do this, it
constructs a polarization lattice for each polarization calculation using the
pymatgen.core.structure class and calls the get_nearest_site method to find the
image of a given polarization lattice vector that is closest to the previous polarization
lattice vector image.</p>
<p>Note, using convert_to_muC_per_cm2=True and all_in_polar=True calculates the “proper
polarization” (meaning the change in polarization does not depend on the choice of
polarization branch) while convert_to_muC_per_cm2=True and all_in_polar=False calculates
the “improper polarization” (meaning the change in polarization does depend on the choice
of branch). As one might guess from the names. We recommend calculating the “proper
polarization”.</p>
<dl class="simple">
<dt>convert_to_muC_per_cm2: convert polarization from electron * Angstroms to</dt><dd><p>microCoulomb per centimeter**2</p>
</dd>
</dl>
<p>all_in_polar: convert polarization to be in polar (final structure) polarization lattice</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.ferroelectricity.polarization.Polarization.max_spline_jumps">
<code class="descname">max_spline_jumps</code><span class="sig-paren">(</span><em>convert_to_muC_per_cm2=True</em>, <em>all_in_polar=True</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/ferroelectricity/polarization.html#Polarization.max_spline_jumps"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.max_spline_jumps" title="Permalink to this definition">¶</a></dt>
<dd><p>Get maximum difference between spline and same branch polarization data.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.ferroelectricity.polarization.Polarization.same_branch_splines">
<code class="descname">same_branch_splines</code><span class="sig-paren">(</span><em>convert_to_muC_per_cm2=True</em>, <em>all_in_polar=True</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/ferroelectricity/polarization.html#Polarization.same_branch_splines"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.same_branch_splines" title="Permalink to this definition">¶</a></dt>
<dd><p>Fit splines to same branch polarization. This is used to assess any jumps
in the same branch polarizaiton.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.ferroelectricity.polarization.Polarization.smoothness">
<code class="descname">smoothness</code><span class="sig-paren">(</span><em>convert_to_muC_per_cm2=True</em>, <em>all_in_polar=True</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/ferroelectricity/polarization.html#Polarization.smoothness"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.smoothness" title="Permalink to this definition">¶</a></dt>
<dd><p>Get rms average difference between spline and same branch polarization data.</p>
</dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.analysis.ferroelectricity.polarization.PolarizationLattice">
<em class="property">class </em><code class="descname">PolarizationLattice</code><span class="sig-paren">(</span><em>lattice: pymatgen.core.lattice.Lattice</em>, <em>species: list</em>, <em>coords: numpy.ndarray</em>, <em>charge: float = None</em>, <em>validate_proximity: bool = False</em>, <em>to_unit_cell: bool = False</em>, <em>coords_are_cartesian: bool = False</em>, <em>site_properties: dict = None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/ferroelectricity/polarization.html#PolarizationLattice"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.PolarizationLattice" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="pymatgen.core.structure.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.core.structure.Structure</span></code></a></p>
<p>Create a periodic structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>lattice</strong> – The lattice, either as a pymatgen.core.lattice.Lattice or
simply as any 2D array. Each row should correspond to a lattice
vector. E.g., [[10,0,0], [20,10,0], [0,0,30]] specifies a
lattice with lattice vectors [10,0,0], [20,10,0] and [0,0,30].</p></li>
<li><p><strong>species</strong> – <p>List of species on each site. Can take in flexible input,
including:</p>
<ol class="lowerroman simple">
<li><p>A sequence of element / specie specified either as string
symbols, e.g. [“Li”, “Fe2+”, “P”, …] or atomic numbers,
e.g., (3, 56, …) or actual Element or Specie objects.</p></li>
<li><p>List of dict of elements/species and occupancies, e.g.,
[{“Fe” : 0.5, “Mn”:0.5}, …]. This allows the setup of
disordered structures.</p></li>
</ol>
</p></li>
<li><p><strong>coords</strong> (<em>Nx3 array</em>) – list of fractional/cartesian coordinates of
each species.</p></li>
<li><p><strong>charge</strong> (<em>int</em>) – overall charge of the structure. Defaults to behavior
in SiteCollection where total charge is the sum of the oxidation
states.</p></li>
<li><p><strong>validate_proximity</strong> (<em>bool</em>) – Whether to check if there are sites
that are less than 0.01 Ang apart. Defaults to False.</p></li>
<li><p><strong>to_unit_cell</strong> (<em>bool</em>) – Whether to map all sites into the unit cell,
i.e., fractional coords between 0 and 1. Defaults to False.</p></li>
<li><p><strong>coords_are_cartesian</strong> (<em>bool</em>) – Set to True if you are providing
coordinates in cartesian coordinates. Defaults to False.</p></li>
<li><p><strong>site_properties</strong> (<em>dict</em>) – Properties associated with the sites as a
dict of sequences, e.g., {“magmom”:[5,5,5,5]}. The sequences
have to be the same length as the atomic species and
fractional_coords. Defaults to None for no properties.</p></li>
</ul>
</dd>
</dl>
<dl class="method">
<dt id="pymatgen.analysis.ferroelectricity.polarization.PolarizationLattice.get_nearest_site">
<code class="descname">get_nearest_site</code><span class="sig-paren">(</span><em>coords</em>, <em>site</em>, <em>r=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/ferroelectricity/polarization.html#PolarizationLattice.get_nearest_site"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.PolarizationLattice.get_nearest_site" title="Permalink to this definition">¶</a></dt>
<dd><p>Given coords and a site, find closet site to coords.
:param coords: cartesian coords of center of sphere
:type coords: 3x1 array
:param site: site to find closest to coords
:param r: radius of sphere. Defaults to diagonal of unit cell</p>
<dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>Closest site and distance.</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="function">
<dt id="pymatgen.analysis.ferroelectricity.polarization.calc_ionic">
<code class="descname">calc_ionic</code><span class="sig-paren">(</span><em>site</em>, <em>structure</em>, <em>zval</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/ferroelectricity/polarization.html#calc_ionic"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.calc_ionic" title="Permalink to this definition">¶</a></dt>
<dd><p>Calculate the ionic dipole moment using ZVAL from pseudopotential</p>
<p>site: PeriodicSite
structure: Structure
zval: Charge value for ion (ZVAL for VASP pseudopotential)</p>
<p>Returns polarization in electron Angstroms.</p>
</dd></dl>
<dl class="function">
<dt id="pymatgen.analysis.ferroelectricity.polarization.get_total_ionic_dipole">
<code class="descname">get_total_ionic_dipole</code><span class="sig-paren">(</span><em>structure</em>, <em>zval_dict</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/ferroelectricity/polarization.html#get_total_ionic_dipole"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.get_total_ionic_dipole" title="Permalink to this definition">¶</a></dt>
<dd><p>Get the total ionic dipole moment for a structure.</p>
<p>structure: pymatgen Structure
zval_dict: specie, zval dictionary pairs
center (np.array with shape [3,1]) : dipole center used by VASP
tiny (float) : tolerance for determining boundary of calculation.</p>
</dd></dl>
<dl class="function">
<dt id="pymatgen.analysis.ferroelectricity.polarization.zval_dict_from_potcar">
<code class="descname">zval_dict_from_potcar</code><span class="sig-paren">(</span><em>potcar</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/ferroelectricity/polarization.html#zval_dict_from_potcar"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.zval_dict_from_potcar" title="Permalink to this definition">¶</a></dt>
<dd><p>Creates zval_dictionary for calculating the ionic polarization from
Potcar object</p>
<p>potcar: Potcar object</p>
</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.ferroelectricity.polarization.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>