-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathLocalisation__filter_8cc_source.html
222 lines (220 loc) · 31 KB
/
Localisation__filter_8cc_source.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
<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
<head>
<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
<meta http-equiv="X-UA-Compatible" content="IE=11"/>
<meta name="generator" content="Doxygen 1.12.0"/>
<meta name="viewport" content="width=device-width, initial-scale=1"/>
<title>votca: xtp/src/libxtp/statefilters/Localisation_filter.cc Source File</title>
<link href="tabs.css" rel="stylesheet" type="text/css"/>
<script type="text/javascript" src="jquery.js"></script>
<script type="text/javascript" src="dynsections.js"></script>
<script type="text/javascript" src="clipboard.js"></script>
<link href="navtree.css" rel="stylesheet" type="text/css"/>
<script type="text/javascript" src="resize.js"></script>
<script type="text/javascript" src="cookie.js"></script>
<link href="search/search.css" rel="stylesheet" type="text/css"/>
<script type="text/javascript" src="search/searchdata.js"></script>
<script type="text/javascript" src="search/search.js"></script>
<script type="text/x-mathjax-config">
MathJax.Hub.Config({
extensions: ["tex2jax.js"],
jax: ["input/TeX","output/HTML-CSS"],
});
</script>
<script type="text/javascript" async="async" src="https://cdn.jsdelivr.net/npm/mathjax@2/MathJax.js"></script>
<link href="doxygen.css" rel="stylesheet" type="text/css" />
</head>
<body>
<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
<div id="titlearea">
<table cellspacing="0" cellpadding="0">
<tbody>
<tr id="projectrow">
<td id="projectalign">
<div id="projectname">votca<span id="projectnumber"> 2024.2-dev</span>
</div>
</td>
</tr>
</tbody>
</table>
</div>
<!-- end header part -->
<!-- Generated by Doxygen 1.12.0 -->
<script type="text/javascript">
/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&dn=expat.txt MIT */
var searchBox = new SearchBox("searchBox", "search/",'.html');
/* @license-end */
</script>
<script type="text/javascript">
/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&dn=expat.txt MIT */
$(function() { codefold.init(0); });
/* @license-end */
</script>
<script type="text/javascript" src="menudata.js"></script>
<script type="text/javascript" src="menu.js"></script>
<script type="text/javascript">
/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&dn=expat.txt MIT */
$(function() {
initMenu('',true,false,'search.php','Search',false);
$(function() { init_search(); });
});
/* @license-end */
</script>
<div id="main-nav"></div>
<script type="text/javascript">
/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&dn=expat.txt MIT */
$(function(){ initResizable(false); });
/* @license-end */
</script>
<!-- window showing the filter options -->
<div id="MSearchSelectWindow"
onmouseover="return searchBox.OnSearchSelectShow()"
onmouseout="return searchBox.OnSearchSelectHide()"
onkeydown="return searchBox.OnSearchSelectKey(event)">
</div>
<!-- iframe showing the search results (closed by default) -->
<div id="MSearchResultsWindow">
<div id="MSearchResults">
<div class="SRPage">
<div id="SRIndex">
<div id="SRResults"></div>
<div class="SRStatus" id="Loading">Loading...</div>
<div class="SRStatus" id="Searching">Searching...</div>
<div class="SRStatus" id="NoMatches">No Matches</div>
</div>
</div>
</div>
</div>
<div id="nav-path" class="navpath">
<ul>
<li class="navelem"><a class="el" href="dir_74c2a4b3b0df7b8317fa7dedf91a69e4.html">xtp</a></li><li class="navelem"><a class="el" href="dir_939a47b76fcf2b405f4898a413fd95f4.html">src</a></li><li class="navelem"><a class="el" href="dir_dc926f450391b6c725d23f976d3dbdae.html">libxtp</a></li><li class="navelem"><a class="el" href="dir_41bd01ebfd99317a0610da8a92bad1a2.html">statefilters</a></li> </ul>
</div>
</div><!-- top -->
<div id="doc-content">
<div class="header">
<div class="headertitle"><div class="title">Localisation_filter.cc</div></div>
</div><!--header-->
<div class="contents">
<a href="Localisation__filter_8cc.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno"> 1</span><span class="comment">/*</span></div>
<div class="line"><a id="l00002" name="l00002"></a><span class="lineno"> 2</span><span class="comment"> * Copyright 2009-2020 The VOTCA Development Team</span></div>
<div class="line"><a id="l00003" name="l00003"></a><span class="lineno"> 3</span><span class="comment"> * (http://www.votca.org)</span></div>
<div class="line"><a id="l00004" name="l00004"></a><span class="lineno"> 4</span><span class="comment"> *</span></div>
<div class="line"><a id="l00005" name="l00005"></a><span class="lineno"> 5</span><span class="comment"> * Licensed under the Apache License, Version 2.0 (the "License")</span></div>
<div class="line"><a id="l00006" name="l00006"></a><span class="lineno"> 6</span><span class="comment"> *</span></div>
<div class="line"><a id="l00007" name="l00007"></a><span class="lineno"> 7</span><span class="comment"> * You may not use this file except in compliance with the License.</span></div>
<div class="line"><a id="l00008" name="l00008"></a><span class="lineno"> 8</span><span class="comment"> * You may obtain a copy of the License at</span></div>
<div class="line"><a id="l00009" name="l00009"></a><span class="lineno"> 9</span><span class="comment"> *</span></div>
<div class="line"><a id="l00010" name="l00010"></a><span class="lineno"> 10</span><span class="comment"> * http://www.apache.org/licenses/LICENSE-2.0</span></div>
<div class="line"><a id="l00011" name="l00011"></a><span class="lineno"> 11</span><span class="comment"> *</span></div>
<div class="line"><a id="l00012" name="l00012"></a><span class="lineno"> 12</span><span class="comment"> * Unless required by applicable law or agreed to in writing, software</span></div>
<div class="line"><a id="l00013" name="l00013"></a><span class="lineno"> 13</span><span class="comment"> * distributed under the License is distributed on an "AS IS" BASIS,</span></div>
<div class="line"><a id="l00014" name="l00014"></a><span class="lineno"> 14</span><span class="comment"> * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.</span></div>
<div class="line"><a id="l00015" name="l00015"></a><span class="lineno"> 15</span><span class="comment"> * See the License for the specific language governing permissions and</span></div>
<div class="line"><a id="l00016" name="l00016"></a><span class="lineno"> 16</span><span class="comment"> * limitations under the License.</span></div>
<div class="line"><a id="l00017" name="l00017"></a><span class="lineno"> 17</span><span class="comment"> *</span></div>
<div class="line"><a id="l00018" name="l00018"></a><span class="lineno"> 18</span><span class="comment"> */</span></div>
<div class="line"><a id="l00019" name="l00019"></a><span class="lineno"> 19</span> </div>
<div class="line"><a id="l00020" name="l00020"></a><span class="lineno"> 20</span><span class="comment">// Local VOTCA includes</span></div>
<div class="line"><a id="l00021" name="l00021"></a><span class="lineno"> 21</span><span class="preprocessor">#include "<a class="code" href="populationanalysis_8h.html">votca/xtp/populationanalysis.h</a>"</span></div>
<div class="line"><a id="l00022" name="l00022"></a><span class="lineno"> 22</span> </div>
<div class="line"><a id="l00023" name="l00023"></a><span class="lineno"> 23</span><span class="comment">// Local private VOTCA includes</span></div>
<div class="line"><a id="l00024" name="l00024"></a><span class="lineno"> 24</span><span class="preprocessor">#include "<a class="code" href="Localisation__filter_8h.html">Localisation_filter.h</a>"</span></div>
<div class="line"><a id="l00025" name="l00025"></a><span class="lineno"> 25</span> </div>
<div class="line"><a id="l00026" name="l00026"></a><span class="lineno"> 26</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacevotca.html">votca</a> {</div>
<div class="line"><a id="l00027" name="l00027"></a><span class="lineno"> 27</span><span class="keyword">namespace </span>xtp {</div>
<div class="line"><a id="l00028" name="l00028"></a><span class="lineno"> 28</span> </div>
<div class="foldopen" id="foldopen00029" data-start="{" data-end="}">
<div class="line"><a id="l00029" name="l00029"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1Localisation__filter.html#ad65a2ebdaa81c31d46da8e3826911e6a"> 29</a></span><span class="keywordtype">void</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1Localisation__filter.html#ad65a2ebdaa81c31d46da8e3826911e6a">Localisation_filter::Initialize</a>(<span class="keyword">const</span> <a class="code hl_class" href="classvotca_1_1tools_1_1Property.html">tools::Property</a>& options) {</div>
<div class="line"><a id="l00030" name="l00030"></a><span class="lineno"> 30</span> std::string indices = options.<a class="code hl_function" href="classvotca_1_1tools_1_1Property.html#a3d52d754eeba7f6964ff442e4b9a592d">get</a>(<span class="stringliteral">"fragment"</span>).<a class="code hl_function" href="classvotca_1_1tools_1_1Property.html#a67406d5b069305b305c24eb6bfcf17c9">as</a><std::string>();</div>
<div class="line"><a id="l00031" name="l00031"></a><span class="lineno"> 31</span> <a class="code hl_variable" href="classvotca_1_1xtp_1_1Localisation__filter.html#a09251c3391ab55ec9698552ca3d136ff">fragment_</a> = <a class="code hl_class" href="classvotca_1_1xtp_1_1QMFragment.html">QMFragment<double></a>(0, indices);</div>
<div class="line"><a id="l00032" name="l00032"></a><span class="lineno"> 32</span> <a class="code hl_variable" href="classvotca_1_1xtp_1_1Localisation__filter.html#a09251c3391ab55ec9698552ca3d136ff">fragment_</a>.<a class="code hl_function" href="classvotca_1_1xtp_1_1QMFragment.html#ab6778fb2c5ff9ce18ade19b8d2c984ea">value</a>() = options.<a class="code hl_function" href="classvotca_1_1tools_1_1Property.html#a3d52d754eeba7f6964ff442e4b9a592d">get</a>(<span class="stringliteral">"threshold"</span>).<a class="code hl_function" href="classvotca_1_1tools_1_1Property.html#a67406d5b069305b305c24eb6bfcf17c9">as</a><<span class="keywordtype">double</span>>();</div>
<div class="line"><a id="l00033" name="l00033"></a><span class="lineno"> 33</span>}</div>
</div>
<div class="line"><a id="l00034" name="l00034"></a><span class="lineno"> 34</span> </div>
<div class="foldopen" id="foldopen00035" data-start="{" data-end="}">
<div class="line"><a id="l00035" name="l00035"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1Localisation__filter.html#a3f6adeb19e2f871340314d3ceaaa7850"> 35</a></span><span class="keywordtype">void</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1Localisation__filter.html#a3f6adeb19e2f871340314d3ceaaa7850">Localisation_filter::Info</a>(<a class="code hl_class" href="classvotca_1_1xtp_1_1Logger.html">Logger</a>& log)<span class="keyword"> const </span>{</div>
<div class="line"><a id="l00036" name="l00036"></a><span class="lineno"> 36</span> <a class="code hl_define" href="logger_8h.html#aa4d2d0975262097f01964c7dad86afcc">XTP_LOG</a>(<a class="code hl_enumvalue" href="structvotca_1_1Log.html#a469c72e17c2d11eeb67e994f66335d43aae07bdfb1f4aa8036ab45b8e471017f6">Log::error</a>, log) << <span class="stringliteral">"Using localisation tracker for fragment "</span></div>
<div class="line"><a id="l00037" name="l00037"></a><span class="lineno"> 37</span> << <a class="code hl_variable" href="classvotca_1_1xtp_1_1Localisation__filter.html#a09251c3391ab55ec9698552ca3d136ff">fragment_</a> << std::flush;</div>
<div class="line"><a id="l00038" name="l00038"></a><span class="lineno"> 38</span>}</div>
</div>
<div class="line"><a id="l00039" name="l00039"></a><span class="lineno"> 39</span> </div>
<div class="line"><a id="l00040" name="l00040"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1Localisation__filter.html#a0d456c7a63763c5c75303febb43bc973"> 40</a></span><span class="keywordtype">void</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1Localisation__filter.html#a0d456c7a63763c5c75303febb43bc973">Localisation_filter::UpdateHist</a>(<span class="keyword">const</span> <a class="code hl_class" href="classvotca_1_1xtp_1_1Orbitals.html">Orbitals</a>&, <a class="code hl_class" href="classvotca_1_1xtp_1_1QMState.html">QMState</a>) { <span class="keywordflow">return</span>; }</div>
<div class="line"><a id="l00041" name="l00041"></a><span class="lineno"> 41</span> </div>
<div class="foldopen" id="foldopen00042" data-start="{" data-end="}">
<div class="line"><a id="l00042" name="l00042"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1Localisation__filter.html#a102eecd0a8d2ea70ccbf9f622bc5517d"> 42</a></span>std::vector<Index> <a class="code hl_function" href="classvotca_1_1xtp_1_1Localisation__filter.html#a102eecd0a8d2ea70ccbf9f622bc5517d">Localisation_filter::CalcIndeces</a>(<span class="keyword">const</span> <a class="code hl_class" href="classvotca_1_1xtp_1_1Orbitals.html">Orbitals</a>& orb,</div>
<div class="line"><a id="l00043" name="l00043"></a><span class="lineno"> 43</span> <a class="code hl_class" href="classvotca_1_1xtp_1_1QMStateType.html">QMStateType</a> type)<span class="keyword"> const </span>{</div>
<div class="line"><a id="l00044" name="l00044"></a><span class="lineno"> 44</span> </div>
<div class="line"><a id="l00045" name="l00045"></a><span class="lineno"> 45</span> <span class="keywordflow">if</span> (!type.<a class="code hl_function" href="classvotca_1_1xtp_1_1QMStateType.html#a958c0ba19ba206b9f4374d62576dd2eb">isExciton</a>()) {</div>
<div class="line"><a id="l00046" name="l00046"></a><span class="lineno"> 46</span> <span class="keywordflow">throw</span> std::runtime_error(<span class="stringliteral">"Localisation filter only works for excitons."</span>);</div>
<div class="line"><a id="l00047" name="l00047"></a><span class="lineno"> 47</span> }</div>
<div class="line"><a id="l00048" name="l00048"></a><span class="lineno"> 48</span> std::vector<Index> indexes;</div>
<div class="line"><a id="l00049" name="l00049"></a><span class="lineno"> 49</span> <a class="code hl_class" href="classvotca_1_1xtp_1_1Populationanalysis.html">Lowdin</a> low;</div>
<div class="line"><a id="l00050" name="l00050"></a><span class="lineno"> 50</span> <a class="code hl_class" href="classvotca_1_1xtp_1_1QMFragment.html">QMFragment<BSE_Population></a> frag;</div>
<div class="line"><a id="l00051" name="l00051"></a><span class="lineno"> 51</span> frag.<a class="code hl_function" href="classvotca_1_1xtp_1_1QMFragment.html#aa1e4b60591f89c12692f4e211c0eace0">copy_withoutvalue</a>(<a class="code hl_variable" href="classvotca_1_1xtp_1_1Localisation__filter.html#a09251c3391ab55ec9698552ca3d136ff">fragment_</a>);</div>
<div class="line"><a id="l00052" name="l00052"></a><span class="lineno"> 52</span> std::vector<QMFragment<BSE_Population> > loc = {frag};</div>
<div class="line"><a id="l00053" name="l00053"></a><span class="lineno"> 53</span> low.<a class="code hl_function" href="classvotca_1_1xtp_1_1Populationanalysis.html#a0207819cfb3953cef2c4972bffbda756">CalcChargeperFragment</a>(loc, orb, type);</div>
<div class="line"><a id="l00054" name="l00054"></a><span class="lineno"> 54</span> <span class="keyword">const</span> Eigen::VectorXd& popE = loc[0].value().E;</div>
<div class="line"><a id="l00055" name="l00055"></a><span class="lineno"> 55</span> <span class="keyword">const</span> Eigen::VectorXd& popH = loc[0].value().H;</div>
<div class="line"><a id="l00056" name="l00056"></a><span class="lineno"> 56</span> <span class="keywordflow">for</span> (<a class="code hl_typedef" href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">Index</a> i = 0; i < popE.size(); i++) {</div>
<div class="line"><a id="l00057" name="l00057"></a><span class="lineno"> 57</span> <span class="keywordflow">if</span> (std::abs(popE[i]) > <a class="code hl_variable" href="classvotca_1_1xtp_1_1Localisation__filter.html#a09251c3391ab55ec9698552ca3d136ff">fragment_</a>.<a class="code hl_function" href="classvotca_1_1xtp_1_1QMFragment.html#ab6778fb2c5ff9ce18ade19b8d2c984ea">value</a>() &&</div>
<div class="line"><a id="l00058" name="l00058"></a><span class="lineno"> 58</span> std::abs(popH[i]) > <a class="code hl_variable" href="classvotca_1_1xtp_1_1Localisation__filter.html#a09251c3391ab55ec9698552ca3d136ff">fragment_</a>.<a class="code hl_function" href="classvotca_1_1xtp_1_1QMFragment.html#ab6778fb2c5ff9ce18ade19b8d2c984ea">value</a>()) {</div>
<div class="line"><a id="l00059" name="l00059"></a><span class="lineno"> 59</span> indexes.push_back(i);</div>
<div class="line"><a id="l00060" name="l00060"></a><span class="lineno"> 60</span> }</div>
<div class="line"><a id="l00061" name="l00061"></a><span class="lineno"> 61</span> }</div>
<div class="line"><a id="l00062" name="l00062"></a><span class="lineno"> 62</span> <span class="keywordflow">return</span> indexes;</div>
<div class="line"><a id="l00063" name="l00063"></a><span class="lineno"> 63</span>}</div>
</div>
<div class="line"><a id="l00064" name="l00064"></a><span class="lineno"> 64</span> </div>
<div class="foldopen" id="foldopen00065" data-start="{" data-end="}">
<div class="line"><a id="l00065" name="l00065"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1Localisation__filter.html#aa5007c1d6163fd18469f15b34a3301a9"> 65</a></span><span class="keywordtype">void</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1Localisation__filter.html#aa5007c1d6163fd18469f15b34a3301a9">Localisation_filter::WriteToCpt</a>(<a class="code hl_class" href="classvotca_1_1xtp_1_1CheckpointWriter.html">CheckpointWriter</a>& w) {</div>
<div class="line"><a id="l00066" name="l00066"></a><span class="lineno"> 66</span> <a class="code hl_variable" href="classvotca_1_1xtp_1_1Localisation__filter.html#a09251c3391ab55ec9698552ca3d136ff">fragment_</a>.<a class="code hl_function" href="classvotca_1_1xtp_1_1QMFragment.html#a366bdb2a3a4d311ed956d7c2d182a3c5">WriteToCpt</a>(w);</div>
<div class="line"><a id="l00067" name="l00067"></a><span class="lineno"> 67</span>}</div>
</div>
<div class="line"><a id="l00068" name="l00068"></a><span class="lineno"> 68</span> </div>
<div class="foldopen" id="foldopen00069" data-start="{" data-end="}">
<div class="line"><a id="l00069" name="l00069"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1Localisation__filter.html#a760f8f097d683e5e80fa2b257091c874"> 69</a></span><span class="keywordtype">void</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1Localisation__filter.html#a760f8f097d683e5e80fa2b257091c874">Localisation_filter::ReadFromCpt</a>(<a class="code hl_class" href="classvotca_1_1xtp_1_1CheckpointReader.html">CheckpointReader</a>& r) {</div>
<div class="line"><a id="l00070" name="l00070"></a><span class="lineno"> 70</span> <a class="code hl_variable" href="classvotca_1_1xtp_1_1Localisation__filter.html#a09251c3391ab55ec9698552ca3d136ff">fragment_</a>.<a class="code hl_function" href="classvotca_1_1xtp_1_1QMFragment.html#a13856bec09a5bf3357d2c93717249513">ReadFromCpt</a>(r);</div>
<div class="line"><a id="l00071" name="l00071"></a><span class="lineno"> 71</span>}</div>
</div>
<div class="line"><a id="l00072" name="l00072"></a><span class="lineno"> 72</span> </div>
<div class="line"><a id="l00073" name="l00073"></a><span class="lineno"> 73</span>} <span class="comment">// namespace xtp</span></div>
<div class="line"><a id="l00074" name="l00074"></a><span class="lineno"> 74</span>} <span class="comment">// namespace votca</span></div>
<div class="ttc" id="aLocalisation__filter_8h_html"><div class="ttname"><a href="Localisation__filter_8h.html">Localisation_filter.h</a></div></div>
<div class="ttc" id="aclassvotca_1_1tools_1_1Property_html"><div class="ttname"><a href="classvotca_1_1tools_1_1Property.html">votca::tools::Property</a></div><div class="ttdoc">class to manage program options with xml serialization functionality</div><div class="ttdef"><b>Definition</b> <a href="property_8h_source.html#l00055">property.h:55</a></div></div>
<div class="ttc" id="aclassvotca_1_1tools_1_1Property_html_a3d52d754eeba7f6964ff442e4b9a592d"><div class="ttname"><a href="classvotca_1_1tools_1_1Property.html#a3d52d754eeba7f6964ff442e4b9a592d">votca::tools::Property::get</a></div><div class="ttdeci">Property & get(const std::string &key)</div><div class="ttdoc">get existing property</div><div class="ttdef"><b>Definition</b> <a href="property_8cc_source.html#l00079">property.cc:79</a></div></div>
<div class="ttc" id="aclassvotca_1_1tools_1_1Property_html_a67406d5b069305b305c24eb6bfcf17c9"><div class="ttname"><a href="classvotca_1_1tools_1_1Property.html#a67406d5b069305b305c24eb6bfcf17c9">votca::tools::Property::as</a></div><div class="ttdeci">T as() const</div><div class="ttdoc">return value as type</div><div class="ttdef"><b>Definition</b> <a href="property_8h_source.html#l00283">property.h:283</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1CheckpointReader_html"><div class="ttname"><a href="classvotca_1_1xtp_1_1CheckpointReader.html">votca::xtp::CheckpointReader</a></div><div class="ttdef"><b>Definition</b> <a href="checkpointreader_8h_source.html#l00046">checkpointreader.h:46</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1CheckpointWriter_html"><div class="ttname"><a href="classvotca_1_1xtp_1_1CheckpointWriter.html">votca::xtp::CheckpointWriter</a></div><div class="ttdef"><b>Definition</b> <a href="checkpointwriter_8h_source.html#l00050">checkpointwriter.h:50</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1Localisation__filter_html_a09251c3391ab55ec9698552ca3d136ff"><div class="ttname"><a href="classvotca_1_1xtp_1_1Localisation__filter.html#a09251c3391ab55ec9698552ca3d136ff">votca::xtp::Localisation_filter::fragment_</a></div><div class="ttdeci">QMFragment< double > fragment_</div><div class="ttdef"><b>Definition</b> <a href="Localisation__filter_8h_source.html#l00057">Localisation_filter.h:57</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1Localisation__filter_html_a0d456c7a63763c5c75303febb43bc973"><div class="ttname"><a href="classvotca_1_1xtp_1_1Localisation__filter.html#a0d456c7a63763c5c75303febb43bc973">votca::xtp::Localisation_filter::UpdateHist</a></div><div class="ttdeci">void UpdateHist(const Orbitals &orb, QMState state) final</div><div class="ttdef"><b>Definition</b> <a href="#l00040">Localisation_filter.cc:40</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1Localisation__filter_html_a102eecd0a8d2ea70ccbf9f622bc5517d"><div class="ttname"><a href="classvotca_1_1xtp_1_1Localisation__filter.html#a102eecd0a8d2ea70ccbf9f622bc5517d">votca::xtp::Localisation_filter::CalcIndeces</a></div><div class="ttdeci">std::vector< Index > CalcIndeces(const Orbitals &orb, QMStateType type) const final</div><div class="ttdef"><b>Definition</b> <a href="#l00042">Localisation_filter.cc:42</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1Localisation__filter_html_a3f6adeb19e2f871340314d3ceaaa7850"><div class="ttname"><a href="classvotca_1_1xtp_1_1Localisation__filter.html#a3f6adeb19e2f871340314d3ceaaa7850">votca::xtp::Localisation_filter::Info</a></div><div class="ttdeci">void Info(Logger &log) const final</div><div class="ttdef"><b>Definition</b> <a href="#l00035">Localisation_filter.cc:35</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1Localisation__filter_html_a760f8f097d683e5e80fa2b257091c874"><div class="ttname"><a href="classvotca_1_1xtp_1_1Localisation__filter.html#a760f8f097d683e5e80fa2b257091c874">votca::xtp::Localisation_filter::ReadFromCpt</a></div><div class="ttdeci">void ReadFromCpt(CheckpointReader &r) final</div><div class="ttdef"><b>Definition</b> <a href="#l00069">Localisation_filter.cc:69</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1Localisation__filter_html_aa5007c1d6163fd18469f15b34a3301a9"><div class="ttname"><a href="classvotca_1_1xtp_1_1Localisation__filter.html#aa5007c1d6163fd18469f15b34a3301a9">votca::xtp::Localisation_filter::WriteToCpt</a></div><div class="ttdeci">void WriteToCpt(CheckpointWriter &w) final</div><div class="ttdef"><b>Definition</b> <a href="#l00065">Localisation_filter.cc:65</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1Localisation__filter_html_ad65a2ebdaa81c31d46da8e3826911e6a"><div class="ttname"><a href="classvotca_1_1xtp_1_1Localisation__filter.html#ad65a2ebdaa81c31d46da8e3826911e6a">votca::xtp::Localisation_filter::Initialize</a></div><div class="ttdeci">void Initialize(const tools::Property &options) final</div><div class="ttdef"><b>Definition</b> <a href="#l00029">Localisation_filter.cc:29</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1Logger_html"><div class="ttname"><a href="classvotca_1_1xtp_1_1Logger.html">votca::xtp::Logger</a></div><div class="ttdoc">Logger is used for thread-safe output of messages.</div><div class="ttdef"><b>Definition</b> <a href="logger_8h_source.html#l00164">logger.h:164</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1Orbitals_html"><div class="ttname"><a href="classvotca_1_1xtp_1_1Orbitals.html">votca::xtp::Orbitals</a></div><div class="ttdoc">container for molecular orbitals</div><div class="ttdef"><b>Definition</b> <a href="orbitals_8h_source.html#l00046">orbitals.h:46</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1Populationanalysis_html"><div class="ttname"><a href="classvotca_1_1xtp_1_1Populationanalysis.html">votca::xtp::Populationanalysis</a></div><div class="ttdef"><b>Definition</b> <a href="populationanalysis_8h_source.html#l00041">populationanalysis.h:41</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1Populationanalysis_html_a0207819cfb3953cef2c4972bffbda756"><div class="ttname"><a href="classvotca_1_1xtp_1_1Populationanalysis.html#a0207819cfb3953cef2c4972bffbda756">votca::xtp::Populationanalysis::CalcChargeperFragment</a></div><div class="ttdeci">void CalcChargeperFragment(std::vector< QMFragment< BSE_Population > > &frags, const Orbitals &orbitals, QMStateType type) const</div><div class="ttdef"><b>Definition</b> <a href="populationanalysis_8cc_source.html#l00048">populationanalysis.cc:48</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1QMFragment_html"><div class="ttname"><a href="classvotca_1_1xtp_1_1QMFragment.html">votca::xtp::QMFragment</a></div><div class="ttdef"><b>Definition</b> <a href="qmfragment_8h_source.html#l00041">qmfragment.h:41</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1QMFragment_html_a13856bec09a5bf3357d2c93717249513"><div class="ttname"><a href="classvotca_1_1xtp_1_1QMFragment.html#a13856bec09a5bf3357d2c93717249513">votca::xtp::QMFragment::ReadFromCpt</a></div><div class="ttdeci">void ReadFromCpt(CheckpointReader &r)</div><div class="ttdef"><b>Definition</b> <a href="qmfragment_8h_source.html#l00099">qmfragment.h:99</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1QMFragment_html_a366bdb2a3a4d311ed956d7c2d182a3c5"><div class="ttname"><a href="classvotca_1_1xtp_1_1QMFragment.html#a366bdb2a3a4d311ed956d7c2d182a3c5">votca::xtp::QMFragment::WriteToCpt</a></div><div class="ttdeci">void WriteToCpt(CheckpointWriter &w) const</div><div class="ttdef"><b>Definition</b> <a href="qmfragment_8h_source.html#l00093">qmfragment.h:93</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1QMFragment_html_aa1e4b60591f89c12692f4e211c0eace0"><div class="ttname"><a href="classvotca_1_1xtp_1_1QMFragment.html#aa1e4b60591f89c12692f4e211c0eace0">votca::xtp::QMFragment::copy_withoutvalue</a></div><div class="ttdeci">void copy_withoutvalue(const QMFragment< T2 > &frag)</div><div class="ttdef"><b>Definition</b> <a href="qmfragment_8h_source.html#l00050">qmfragment.h:50</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1QMFragment_html_ab6778fb2c5ff9ce18ade19b8d2c984ea"><div class="ttname"><a href="classvotca_1_1xtp_1_1QMFragment.html#ab6778fb2c5ff9ce18ade19b8d2c984ea">votca::xtp::QMFragment::value</a></div><div class="ttdeci">const T & value() const</div><div class="ttdef"><b>Definition</b> <a href="qmfragment_8h_source.html#l00059">qmfragment.h:59</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1QMStateType_html"><div class="ttname"><a href="classvotca_1_1xtp_1_1QMStateType.html">votca::xtp::QMStateType</a></div><div class="ttdef"><b>Definition</b> <a href="qmstate_8h_source.html#l00033">qmstate.h:33</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1QMStateType_html_a958c0ba19ba206b9f4374d62576dd2eb"><div class="ttname"><a href="classvotca_1_1xtp_1_1QMStateType.html#a958c0ba19ba206b9f4374d62576dd2eb">votca::xtp::QMStateType::isExciton</a></div><div class="ttdeci">bool isExciton() const</div><div class="ttdef"><b>Definition</b> <a href="qmstate_8h_source.html#l00071">qmstate.h:71</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1QMState_html"><div class="ttname"><a href="classvotca_1_1xtp_1_1QMState.html">votca::xtp::QMState</a></div><div class="ttdoc">Identifier for QMstates. Strings like S1 are converted into enum +zero indexed int.</div><div class="ttdef"><b>Definition</b> <a href="qmstate_8h_source.html#l00132">qmstate.h:132</a></div></div>
<div class="ttc" id="alogger_8h_html_aa4d2d0975262097f01964c7dad86afcc"><div class="ttname"><a href="logger_8h.html#aa4d2d0975262097f01964c7dad86afcc">XTP_LOG</a></div><div class="ttdeci">#define XTP_LOG(level, log)</div><div class="ttdef"><b>Definition</b> <a href="logger_8h_source.html#l00040">logger.h:40</a></div></div>
<div class="ttc" id="anamespacevotca_html"><div class="ttname"><a href="namespacevotca.html">votca</a></div><div class="ttdoc">base class for all analysis tools</div><div class="ttdef"><b>Definition</b> <a href="basebead_8h_source.html#l00033">basebead.h:33</a></div></div>
<div class="ttc" id="anamespacevotca_html_a947412fbe82041cb9f5ec8dfd56d67b1"><div class="ttname"><a href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">votca::Index</a></div><div class="ttdeci">Eigen::Index Index</div><div class="ttdef"><b>Definition</b> <a href="types_8h_source.html#l00026">types.h:26</a></div></div>
<div class="ttc" id="apopulationanalysis_8h_html"><div class="ttname"><a href="populationanalysis_8h.html">populationanalysis.h</a></div></div>
<div class="ttc" id="astructvotca_1_1Log_html_a469c72e17c2d11eeb67e994f66335d43aae07bdfb1f4aa8036ab45b8e471017f6"><div class="ttname"><a href="structvotca_1_1Log.html#a469c72e17c2d11eeb67e994f66335d43aae07bdfb1f4aa8036ab45b8e471017f6">votca::Log::error</a></div><div class="ttdeci">@ error</div><div class="ttdef"><b>Definition</b> <a href="globals_8h_source.html#l00028">globals.h:28</a></div></div>
</div><!-- fragment --></div><!-- contents -->
<!-- start footer part -->
<hr class="footer"/><address class="footer"><small>
Generated by <a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.12.0
</small></address>
</div><!-- doc-content -->
</body>
</html>