-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathImaginaryAxisIntegration_8cc_source.html
260 lines (258 loc) · 41.9 KB
/
ImaginaryAxisIntegration_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
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
<!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/ImaginaryAxisIntegration.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> </ul>
</div>
</div><!-- top -->
<div id="doc-content">
<div class="header">
<div class="headertitle"><div class="title">ImaginaryAxisIntegration.cc</div></div>
</div><!--header-->
<div class="contents">
<a href="ImaginaryAxisIntegration_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> </div>
<div class="line"><a id="l00002" name="l00002"></a><span class="lineno"> 2</span><span class="comment">/*</span></div>
<div class="line"><a id="l00003" name="l00003"></a><span class="lineno"> 3</span><span class="comment"> * Copyright 2009-2023 The VOTCA Development Team</span></div>
<div class="line"><a id="l00004" name="l00004"></a><span class="lineno"> 4</span><span class="comment"> * (http://www.votca.org)</span></div>
<div class="line"><a id="l00005" name="l00005"></a><span class="lineno"> 5</span><span class="comment"> *</span></div>
<div class="line"><a id="l00006" name="l00006"></a><span class="lineno"> 6</span><span class="comment"> * Licensed under the Apache License, Version 2.0 (the "License")</span></div>
<div class="line"><a id="l00007" name="l00007"></a><span class="lineno"> 7</span><span class="comment"> *</span></div>
<div class="line"><a id="l00008" name="l00008"></a><span class="lineno"> 8</span><span class="comment"> * You may not use this file except in compliance with the License.</span></div>
<div class="line"><a id="l00009" name="l00009"></a><span class="lineno"> 9</span><span class="comment"> * You may obtain a copy of the License at</span></div>
<div class="line"><a id="l00010" name="l00010"></a><span class="lineno"> 10</span><span class="comment"> *</span></div>
<div class="line"><a id="l00011" name="l00011"></a><span class="lineno"> 11</span><span class="comment"> * http://www.apache.org/licenses/LICENSE-2.0</span></div>
<div class="line"><a id="l00012" name="l00012"></a><span class="lineno"> 12</span><span class="comment"> *</span></div>
<div class="line"><a id="l00013" name="l00013"></a><span class="lineno"> 13</span><span class="comment"> * Unless required by applicable law or agreed to in writing, software</span></div>
<div class="line"><a id="l00014" name="l00014"></a><span class="lineno"> 14</span><span class="comment"> * distributed under the License is distributed on an "AS IS" BASIS,</span></div>
<div class="line"><a id="l00015" name="l00015"></a><span class="lineno"> 15</span><span class="comment"> * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.</span></div>
<div class="line"><a id="l00016" name="l00016"></a><span class="lineno"> 16</span><span class="comment"> * See the License for the specific language governing permissions and</span></div>
<div class="line"><a id="l00017" name="l00017"></a><span class="lineno"> 17</span><span class="comment"> * limitations under the License.</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><span class="comment"> */</span></div>
<div class="line"><a id="l00020" name="l00020"></a><span class="lineno"> 20</span> </div>
<div class="line"><a id="l00021" name="l00021"></a><span class="lineno"> 21</span><span class="preprocessor">#include <<a class="code" href="constants_8h.html">votca/tools/constants.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="preprocessor">#include "<a class="code" href="ImaginaryAxisIntegration_8h.html">votca/xtp/ImaginaryAxisIntegration.h</a>"</span></div>
<div class="line"><a id="l00024" name="l00024"></a><span class="lineno"> 24</span><span class="preprocessor">#include "<a class="code" href="quadrature__factory_8h.html">votca/xtp/quadrature_factory.h</a>"</span></div>
<div class="line"><a id="l00025" name="l00025"></a><span class="lineno"> 25</span><span class="preprocessor">#include "<a class="code" href="threecenter_8h.html">votca/xtp/threecenter.h</a>"</span></div>
<div class="line"><a id="l00026" name="l00026"></a><span class="lineno"> 26</span> </div>
<div class="line"><a id="l00027" name="l00027"></a><span class="lineno"> 27</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacevotca.html">votca</a> {</div>
<div class="line"><a id="l00028" name="l00028"></a><span class="lineno"> 28</span><span class="keyword">namespace </span>xtp {</div>
<div class="line"><a id="l00029" name="l00029"></a><span class="lineno"> 29</span> </div>
<div class="foldopen" id="foldopen00030" data-start="{" data-end="}">
<div class="line"><a id="l00030" name="l00030"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a6ee2fd37647e09688c22f860096ad104"> 30</a></span><a class="code hl_function" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a6ee2fd37647e09688c22f860096ad104">ImaginaryAxisIntegration::ImaginaryAxisIntegration</a>(</div>
<div class="line"><a id="l00031" name="l00031"></a><span class="lineno"> 31</span> <span class="keyword">const</span> Eigen::VectorXd& energies, <span class="keyword">const</span> <a class="code hl_class" href="classvotca_1_1xtp_1_1TCMatrix__gwbse.html">TCMatrix_gwbse</a>& Mmn)</div>
<div class="line"><a id="l00032" name="l00032"></a><span class="lineno"> 32</span> : energies_(energies), Mmn_(Mmn) {}</div>
</div>
<div class="line"><a id="l00033" name="l00033"></a><span class="lineno"> 33</span> </div>
<div class="foldopen" id="foldopen00034" data-start="{" data-end="}">
<div class="line"><a id="l00034" name="l00034"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a84a91bd7e3201ddfba64852facf7f367"> 34</a></span><span class="keywordtype">void</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a84a91bd7e3201ddfba64852facf7f367">ImaginaryAxisIntegration::configure</a>(</div>
<div class="line"><a id="l00035" name="l00035"></a><span class="lineno"> 35</span> <a class="code hl_struct" href="structvotca_1_1xtp_1_1ImaginaryAxisIntegration_1_1options.html">options</a> opt, <span class="keyword">const</span> <a class="code hl_class" href="classvotca_1_1xtp_1_1RPA.html">RPA</a>& rpa, <span class="keyword">const</span> Eigen::MatrixXd& kDielMxInv_zero) {</div>
<div class="line"><a id="l00036" name="l00036"></a><span class="lineno"> 36</span> <a class="code hl_variable" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a016e8c8c269455e5dc347fe8db5a87a9">opt_</a> = opt;</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_1ImaginaryAxisIntegration.html#ad5f3e351a49256c95c415c93ee4de098">gq_</a> = <a class="code hl_class" href="classvotca_1_1xtp_1_1QuadratureFactory.html">QuadratureFactory</a>().<a class="code hl_function" href="classvotca_1_1tools_1_1ObjectFactory.html#aa3e5dd58301ff51d3318fe9dabc29d2e">Create</a>(<a class="code hl_variable" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a016e8c8c269455e5dc347fe8db5a87a9">opt_</a>.<a class="code hl_variable" href="structvotca_1_1xtp_1_1ImaginaryAxisIntegration_1_1options.html#ad68b7d12b05969c81fbab33b6ecfc1ef">quadrature_scheme</a>);</div>
<div class="line"><a id="l00038" name="l00038"></a><span class="lineno"> 38</span> <a class="code hl_variable" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#ad5f3e351a49256c95c415c93ee4de098">gq_</a>->configure(<a class="code hl_variable" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a016e8c8c269455e5dc347fe8db5a87a9">opt_</a>.<a class="code hl_variable" href="structvotca_1_1xtp_1_1ImaginaryAxisIntegration_1_1options.html#a8c1f0558fbf34488bd81d47e1dfd7a4f">order</a>);</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"> 40</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a30f542a2500d3821c1298f78e8ab98c8">CalcDielInvVector</a>(rpa, kDielMxInv_zero);</div>
<div class="line"><a id="l00041" name="l00041"></a><span class="lineno"> 41</span>}</div>
</div>
<div class="line"><a id="l00042" name="l00042"></a><span class="lineno"> 42</span> </div>
<div class="line"><a id="l00043" name="l00043"></a><span class="lineno"> 43</span><span class="comment">// This function calculates and stores inverses of the microscopic dielectric</span></div>
<div class="line"><a id="l00044" name="l00044"></a><span class="lineno"> 44</span><span class="comment">// matrix in a matrix vector</span></div>
<div class="foldopen" id="foldopen00045" data-start="{" data-end="}">
<div class="line"><a id="l00045" name="l00045"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a30f542a2500d3821c1298f78e8ab98c8"> 45</a></span><span class="keywordtype">void</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a30f542a2500d3821c1298f78e8ab98c8">ImaginaryAxisIntegration::CalcDielInvVector</a>(</div>
<div class="line"><a id="l00046" name="l00046"></a><span class="lineno"> 46</span> <span class="keyword">const</span> <a class="code hl_class" href="classvotca_1_1xtp_1_1RPA.html">RPA</a>& rpa, <span class="keyword">const</span> Eigen::MatrixXd& kDielMxInv_zero) {</div>
<div class="line"><a id="l00047" name="l00047"></a><span class="lineno"> 47</span> <a class="code hl_variable" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a58257be8db53efa5bdca32145416b7b6">dielinv_matrices_r_</a>.resize(<a class="code hl_variable" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#ad5f3e351a49256c95c415c93ee4de098">gq_</a>->Order());</div>
<div class="line"><a id="l00048" name="l00048"></a><span class="lineno"> 48</span> </div>
<div class="line"><a id="l00049" name="l00049"></a><span class="lineno"> 49</span> <span class="keywordflow">for</span> (<a class="code hl_typedef" href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">Index</a> j = 0; j < <a class="code hl_variable" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#ad5f3e351a49256c95c415c93ee4de098">gq_</a>->Order(); j++) {</div>
<div class="line"><a id="l00050" name="l00050"></a><span class="lineno"> 50</span> <span class="keywordtype">double</span> newpoint = <a class="code hl_variable" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#ad5f3e351a49256c95c415c93ee4de098">gq_</a>->ScaledPoint(j);</div>
<div class="line"><a id="l00051" name="l00051"></a><span class="lineno"> 51</span> Eigen::MatrixXd eps_inv_j = rpa.<a class="code hl_function" href="classvotca_1_1xtp_1_1RPA.html#a179c0826076fa8f14987e3b19a7a3ead">calculate_epsilon_i</a>(newpoint).inverse();</div>
<div class="line"><a id="l00052" name="l00052"></a><span class="lineno"> 52</span> eps_inv_j.diagonal().array() -= 1.0;</div>
<div class="line"><a id="l00053" name="l00053"></a><span class="lineno"> 53</span> <a class="code hl_variable" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a58257be8db53efa5bdca32145416b7b6">dielinv_matrices_r_</a>[j] =</div>
<div class="line"><a id="l00054" name="l00054"></a><span class="lineno"> 54</span> -eps_inv_j +</div>
<div class="line"><a id="l00055" name="l00055"></a><span class="lineno"> 55</span> kDielMxInv_zero * std::exp(-std::pow(<a class="code hl_variable" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a016e8c8c269455e5dc347fe8db5a87a9">opt_</a>.<a class="code hl_variable" href="structvotca_1_1xtp_1_1ImaginaryAxisIntegration_1_1options.html#a7f991f259101bb864ef0be7ee132c317">alpha</a> * newpoint, 2));</div>
<div class="line"><a id="l00056" name="l00056"></a><span class="lineno"> 56</span> }</div>
<div class="line"><a id="l00057" name="l00057"></a><span class="lineno"> 57</span>}</div>
</div>
<div class="line"><a id="l00058" name="l00058"></a><span class="lineno"> 58</span> </div>
<div class="foldopen" id="foldopen00059" data-start="{" data-end="};">
<div class="line"><a id="l00059" name="l00059"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1FunctionEvaluation.html"> 59</a></span><span class="keyword">class </span><a class="code hl_class" href="classvotca_1_1xtp_1_1FunctionEvaluation.html">FunctionEvaluation</a> {</div>
<div class="line"><a id="l00060" name="l00060"></a><span class="lineno"> 60</span> <span class="keyword">public</span>:</div>
<div class="foldopen" id="foldopen00061" data-start="{" data-end="}">
<div class="line"><a id="l00061" name="l00061"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1FunctionEvaluation.html#a3d062f8fddac50a46a31227dab7710c8"> 61</a></span> <a class="code hl_function" href="classvotca_1_1xtp_1_1FunctionEvaluation.html#a3d062f8fddac50a46a31227dab7710c8">FunctionEvaluation</a>(<span class="keyword">const</span> Eigen::MatrixXd& Imx, <span class="keyword">const</span> Eigen::ArrayXcd& DeltaE,</div>
<div class="line"><a id="l00062" name="l00062"></a><span class="lineno"> 62</span> <span class="keyword">const</span> std::vector<Eigen::MatrixXd>& dielinv_matrices_r)</div>
<div class="line"><a id="l00063" name="l00063"></a><span class="lineno"> 63</span> : <a class="code hl_variable" href="classvotca_1_1xtp_1_1FunctionEvaluation.html#a7cc3e056607132ce96633dcfe6cf6edd">Imx_</a>(Imx), <a class="code hl_variable" href="classvotca_1_1xtp_1_1FunctionEvaluation.html#afbdadaf5cc9c238855f3edaba754c90c">DeltaE_</a>(DeltaE), <a class="code hl_variable" href="classvotca_1_1xtp_1_1FunctionEvaluation.html#a0eb0ace830be30e2debea1852094c914">dielinv_matrices_r_</a>(dielinv_matrices_r) {};</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_1FunctionEvaluation.html#a330fcfe76f13126f3d9cebbcf25bda2d"> 65</a></span> <span class="keywordtype">double</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1FunctionEvaluation.html#a330fcfe76f13126f3d9cebbcf25bda2d">operator()</a>(<a class="code hl_typedef" href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">Index</a> j, <span class="keywordtype">double</span> point, <span class="keywordtype">bool</span> symmetry)<span class="keyword"> const </span>{</div>
<div class="line"><a id="l00066" name="l00066"></a><span class="lineno"> 66</span> Eigen::VectorXcd denominator;</div>
<div class="line"><a id="l00067" name="l00067"></a><span class="lineno"> 67</span> <span class="keyword">const</span> std::complex<double> cpoint(0.0, point);</div>
<div class="line"><a id="l00068" name="l00068"></a><span class="lineno"> 68</span> <span class="keywordflow">if</span> (symmetry) {</div>
<div class="line"><a id="l00069" name="l00069"></a><span class="lineno"> 69</span> denominator =</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_1FunctionEvaluation.html#afbdadaf5cc9c238855f3edaba754c90c">DeltaE_</a> + cpoint).cwiseInverse() + (<a class="code hl_variable" href="classvotca_1_1xtp_1_1FunctionEvaluation.html#afbdadaf5cc9c238855f3edaba754c90c">DeltaE_</a> - cpoint).cwiseInverse();</div>
<div class="line"><a id="l00071" name="l00071"></a><span class="lineno"> 71</span> } <span class="keywordflow">else</span> {</div>
<div class="line"><a id="l00072" name="l00072"></a><span class="lineno"> 72</span> denominator = (<a class="code hl_variable" href="classvotca_1_1xtp_1_1FunctionEvaluation.html#afbdadaf5cc9c238855f3edaba754c90c">DeltaE_</a> + cpoint).cwiseInverse();</div>
<div class="line"><a id="l00073" name="l00073"></a><span class="lineno"> 73</span> }</div>
<div class="line"><a id="l00074" name="l00074"></a><span class="lineno"> 74</span> <span class="keywordflow">return</span> 0.5 / <a class="code hl_variable" href="namespacevotca_1_1tools_1_1conv.html#acbc22b7fb68de3030af91a60c0afe648">tools::conv::Pi</a> *</div>
<div class="line"><a id="l00075" name="l00075"></a><span class="lineno"> 75</span> ((<a class="code hl_variable" href="classvotca_1_1xtp_1_1FunctionEvaluation.html#a7cc3e056607132ce96633dcfe6cf6edd">Imx_</a> * (<a class="code hl_variable" href="classvotca_1_1xtp_1_1FunctionEvaluation.html#a0eb0ace830be30e2debea1852094c914">dielinv_matrices_r_</a>[j].conjugate()))</div>
<div class="line"><a id="l00076" name="l00076"></a><span class="lineno"> 76</span> .cwiseProduct(denominator.asDiagonal() * <a class="code hl_variable" href="classvotca_1_1xtp_1_1FunctionEvaluation.html#a7cc3e056607132ce96633dcfe6cf6edd">Imx_</a>))</div>
<div class="line"><a id="l00077" name="l00077"></a><span class="lineno"> 77</span> .sum()</div>
<div class="line"><a id="l00078" name="l00078"></a><span class="lineno"> 78</span> .real();</div>
<div class="line"><a id="l00079" name="l00079"></a><span class="lineno"> 79</span> }</div>
</div>
<div class="line"><a id="l00080" name="l00080"></a><span class="lineno"> 80</span> </div>
<div class="line"><a id="l00081" name="l00081"></a><span class="lineno"> 81</span> <span class="keyword">private</span>:</div>
<div class="line"><a id="l00082" name="l00082"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1FunctionEvaluation.html#a7cc3e056607132ce96633dcfe6cf6edd"> 82</a></span> <span class="keyword">const</span> Eigen::MatrixXd& <a class="code hl_variable" href="classvotca_1_1xtp_1_1FunctionEvaluation.html#a7cc3e056607132ce96633dcfe6cf6edd">Imx_</a>;</div>
<div class="line"><a id="l00083" name="l00083"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1FunctionEvaluation.html#afbdadaf5cc9c238855f3edaba754c90c"> 83</a></span> <span class="keyword">const</span> Eigen::ArrayXcd& <a class="code hl_variable" href="classvotca_1_1xtp_1_1FunctionEvaluation.html#afbdadaf5cc9c238855f3edaba754c90c">DeltaE_</a>;</div>
<div class="line"><a id="l00084" name="l00084"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1FunctionEvaluation.html#a0eb0ace830be30e2debea1852094c914"> 84</a></span> <span class="keyword">const</span> std::vector<Eigen::MatrixXd>& <a class="code hl_variable" href="classvotca_1_1xtp_1_1FunctionEvaluation.html#a0eb0ace830be30e2debea1852094c914">dielinv_matrices_r_</a>;</div>
<div class="line"><a id="l00085" name="l00085"></a><span class="lineno"> 85</span>};</div>
</div>
<div class="line"><a id="l00086" name="l00086"></a><span class="lineno"> 86</span> </div>
<div class="foldopen" id="foldopen00087" data-start="{" data-end="}">
<div class="line"><a id="l00087" name="l00087"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a229586aceae8f12e5496125c1eae4895"> 87</a></span><span class="keywordtype">double</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a229586aceae8f12e5496125c1eae4895">ImaginaryAxisIntegration::SigmaGQDiag</a>(<span class="keywordtype">double</span> frequency, <a class="code hl_typedef" href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">Index</a> gw_level,</div>
<div class="line"><a id="l00088" name="l00088"></a><span class="lineno"> 88</span> <span class="keywordtype">double</span> eta)<span class="keyword"> const </span>{</div>
<div class="line"><a id="l00089" name="l00089"></a><span class="lineno"> 89</span> <a class="code hl_typedef" href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">Index</a> lumo = <a class="code hl_variable" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a016e8c8c269455e5dc347fe8db5a87a9">opt_</a>.<a class="code hl_variable" href="structvotca_1_1xtp_1_1ImaginaryAxisIntegration_1_1options.html#afa2b70b0f97c89c11ea254836e561b7d">homo</a> + 1;</div>
<div class="line"><a id="l00090" name="l00090"></a><span class="lineno"> 90</span> <span class="keyword">const</span> <a class="code hl_typedef" href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">Index</a> occ = lumo - <a class="code hl_variable" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a016e8c8c269455e5dc347fe8db5a87a9">opt_</a>.<a class="code hl_variable" href="structvotca_1_1xtp_1_1ImaginaryAxisIntegration_1_1options.html#a2b21c3ac0f1c7b6e325a81e55eb9ea6d">rpamin</a>;</div>
<div class="line"><a id="l00091" name="l00091"></a><span class="lineno"> 91</span> <span class="keyword">const</span> <a class="code hl_typedef" href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">Index</a> unocc = <a class="code hl_variable" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a016e8c8c269455e5dc347fe8db5a87a9">opt_</a>.<a class="code hl_variable" href="structvotca_1_1xtp_1_1ImaginaryAxisIntegration_1_1options.html#aeb286a2a82d0b9ae06ad6e84e38a96c6">rpamax</a> - <a class="code hl_variable" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a016e8c8c269455e5dc347fe8db5a87a9">opt_</a>.<a class="code hl_variable" href="structvotca_1_1xtp_1_1ImaginaryAxisIntegration_1_1options.html#afa2b70b0f97c89c11ea254836e561b7d">homo</a>;</div>
<div class="line"><a id="l00092" name="l00092"></a><span class="lineno"> 92</span> <a class="code hl_typedef" href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">Index</a> gw_level_offset = gw_level + <a class="code hl_variable" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a016e8c8c269455e5dc347fe8db5a87a9">opt_</a>.<a class="code hl_variable" href="structvotca_1_1xtp_1_1ImaginaryAxisIntegration_1_1options.html#a4197fb7ca2c7eabbd0950138cf4eb545">qpmin</a> - <a class="code hl_variable" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a016e8c8c269455e5dc347fe8db5a87a9">opt_</a>.<a class="code hl_variable" href="structvotca_1_1xtp_1_1ImaginaryAxisIntegration_1_1options.html#a2b21c3ac0f1c7b6e325a81e55eb9ea6d">rpamin</a>;</div>
<div class="line"><a id="l00093" name="l00093"></a><span class="lineno"> 93</span> <span class="keyword">const</span> Eigen::MatrixXd& Imx = <a class="code hl_variable" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#ad453825d61b12d90ce1a754683fcbcdb">Mmn_</a>[gw_level_offset];</div>
<div class="line"><a id="l00094" name="l00094"></a><span class="lineno"> 94</span> Eigen::ArrayXcd DeltaE = frequency - <a class="code hl_variable" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a2aa4c91cd12f961e49e45635922aeede">energies_</a>.array();</div>
<div class="line"><a id="l00095" name="l00095"></a><span class="lineno"> 95</span> DeltaE.imag().head(occ) = eta;</div>
<div class="line"><a id="l00096" name="l00096"></a><span class="lineno"> 96</span> DeltaE.imag().tail(unocc) = -eta;</div>
<div class="line"><a id="l00097" name="l00097"></a><span class="lineno"> 97</span> <a class="code hl_class" href="classvotca_1_1xtp_1_1FunctionEvaluation.html">FunctionEvaluation</a> f(Imx, DeltaE, <a class="code hl_variable" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a58257be8db53efa5bdca32145416b7b6">dielinv_matrices_r_</a>);</div>
<div class="line"><a id="l00098" name="l00098"></a><span class="lineno"> 98</span> <span class="keywordflow">return</span> <a class="code hl_variable" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#ad5f3e351a49256c95c415c93ee4de098">gq_</a>->Integrate(f);</div>
<div class="line"><a id="l00099" name="l00099"></a><span class="lineno"> 99</span>}</div>
</div>
<div class="line"><a id="l00100" name="l00100"></a><span class="lineno"> 100</span> </div>
<div class="line"><a id="l00101" name="l00101"></a><span class="lineno"> 101</span>} <span class="comment">// namespace xtp</span></div>
<div class="line"><a id="l00102" name="l00102"></a><span class="lineno"> 102</span> </div>
<div class="line"><a id="l00103" name="l00103"></a><span class="lineno"> 103</span>} <span class="comment">// namespace votca</span></div>
<div class="ttc" id="aImaginaryAxisIntegration_8h_html"><div class="ttname"><a href="ImaginaryAxisIntegration_8h.html">ImaginaryAxisIntegration.h</a></div></div>
<div class="ttc" id="aclassvotca_1_1tools_1_1ObjectFactory_html_aa3e5dd58301ff51d3318fe9dabc29d2e"><div class="ttname"><a href="classvotca_1_1tools_1_1ObjectFactory.html#aa3e5dd58301ff51d3318fe9dabc29d2e">votca::tools::ObjectFactory::Create</a></div><div class="ttdeci">virtual std::unique_ptr< T > Create(const key_t &key, args_t &&...arguments)</div><div class="ttdef"><b>Definition</b> <a href="objectfactory_8h_source.html#l00102">objectfactory.h:102</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1FunctionEvaluation_html"><div class="ttname"><a href="classvotca_1_1xtp_1_1FunctionEvaluation.html">votca::xtp::FunctionEvaluation</a></div><div class="ttdef"><b>Definition</b> <a href="#l00059">ImaginaryAxisIntegration.cc:59</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1FunctionEvaluation_html_a0eb0ace830be30e2debea1852094c914"><div class="ttname"><a href="classvotca_1_1xtp_1_1FunctionEvaluation.html#a0eb0ace830be30e2debea1852094c914">votca::xtp::FunctionEvaluation::dielinv_matrices_r_</a></div><div class="ttdeci">const std::vector< Eigen::MatrixXd > & dielinv_matrices_r_</div><div class="ttdef"><b>Definition</b> <a href="#l00084">ImaginaryAxisIntegration.cc:84</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1FunctionEvaluation_html_a330fcfe76f13126f3d9cebbcf25bda2d"><div class="ttname"><a href="classvotca_1_1xtp_1_1FunctionEvaluation.html#a330fcfe76f13126f3d9cebbcf25bda2d">votca::xtp::FunctionEvaluation::operator()</a></div><div class="ttdeci">double operator()(Index j, double point, bool symmetry) const</div><div class="ttdef"><b>Definition</b> <a href="#l00065">ImaginaryAxisIntegration.cc:65</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1FunctionEvaluation_html_a3d062f8fddac50a46a31227dab7710c8"><div class="ttname"><a href="classvotca_1_1xtp_1_1FunctionEvaluation.html#a3d062f8fddac50a46a31227dab7710c8">votca::xtp::FunctionEvaluation::FunctionEvaluation</a></div><div class="ttdeci">FunctionEvaluation(const Eigen::MatrixXd &Imx, const Eigen::ArrayXcd &DeltaE, const std::vector< Eigen::MatrixXd > &dielinv_matrices_r)</div><div class="ttdef"><b>Definition</b> <a href="#l00061">ImaginaryAxisIntegration.cc:61</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1FunctionEvaluation_html_a7cc3e056607132ce96633dcfe6cf6edd"><div class="ttname"><a href="classvotca_1_1xtp_1_1FunctionEvaluation.html#a7cc3e056607132ce96633dcfe6cf6edd">votca::xtp::FunctionEvaluation::Imx_</a></div><div class="ttdeci">const Eigen::MatrixXd & Imx_</div><div class="ttdef"><b>Definition</b> <a href="#l00082">ImaginaryAxisIntegration.cc:82</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1FunctionEvaluation_html_afbdadaf5cc9c238855f3edaba754c90c"><div class="ttname"><a href="classvotca_1_1xtp_1_1FunctionEvaluation.html#afbdadaf5cc9c238855f3edaba754c90c">votca::xtp::FunctionEvaluation::DeltaE_</a></div><div class="ttdeci">const Eigen::ArrayXcd & DeltaE_</div><div class="ttdef"><b>Definition</b> <a href="#l00083">ImaginaryAxisIntegration.cc:83</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1ImaginaryAxisIntegration_html_a016e8c8c269455e5dc347fe8db5a87a9"><div class="ttname"><a href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a016e8c8c269455e5dc347fe8db5a87a9">votca::xtp::ImaginaryAxisIntegration::opt_</a></div><div class="ttdeci">options opt_</div><div class="ttdef"><b>Definition</b> <a href="ImaginaryAxisIntegration_8h_source.html#l00056">ImaginaryAxisIntegration.h:56</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1ImaginaryAxisIntegration_html_a229586aceae8f12e5496125c1eae4895"><div class="ttname"><a href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a229586aceae8f12e5496125c1eae4895">votca::xtp::ImaginaryAxisIntegration::SigmaGQDiag</a></div><div class="ttdeci">double SigmaGQDiag(double frequency, Index gw_level, double eta) const</div><div class="ttdef"><b>Definition</b> <a href="#l00087">ImaginaryAxisIntegration.cc:87</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1ImaginaryAxisIntegration_html_a2aa4c91cd12f961e49e45635922aeede"><div class="ttname"><a href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a2aa4c91cd12f961e49e45635922aeede">votca::xtp::ImaginaryAxisIntegration::energies_</a></div><div class="ttdeci">const Eigen::VectorXd & energies_</div><div class="ttdef"><b>Definition</b> <a href="ImaginaryAxisIntegration_8h_source.html#l00064">ImaginaryAxisIntegration.h:64</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1ImaginaryAxisIntegration_html_a30f542a2500d3821c1298f78e8ab98c8"><div class="ttname"><a href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a30f542a2500d3821c1298f78e8ab98c8">votca::xtp::ImaginaryAxisIntegration::CalcDielInvVector</a></div><div class="ttdeci">void CalcDielInvVector(const RPA &rpa, const Eigen::MatrixXd &kDielMxInv_zero)</div><div class="ttdef"><b>Definition</b> <a href="#l00045">ImaginaryAxisIntegration.cc:45</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1ImaginaryAxisIntegration_html_a58257be8db53efa5bdca32145416b7b6"><div class="ttname"><a href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a58257be8db53efa5bdca32145416b7b6">votca::xtp::ImaginaryAxisIntegration::dielinv_matrices_r_</a></div><div class="ttdeci">std::vector< Eigen::MatrixXd > dielinv_matrices_r_</div><div class="ttdef"><b>Definition</b> <a href="ImaginaryAxisIntegration_8h_source.html#l00065">ImaginaryAxisIntegration.h:65</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1ImaginaryAxisIntegration_html_a6ee2fd37647e09688c22f860096ad104"><div class="ttname"><a href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a6ee2fd37647e09688c22f860096ad104">votca::xtp::ImaginaryAxisIntegration::ImaginaryAxisIntegration</a></div><div class="ttdeci">ImaginaryAxisIntegration(const Eigen::VectorXd &energies, const TCMatrix_gwbse &Mmn)</div><div class="ttdef"><b>Definition</b> <a href="#l00030">ImaginaryAxisIntegration.cc:30</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1ImaginaryAxisIntegration_html_a84a91bd7e3201ddfba64852facf7f367"><div class="ttname"><a href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a84a91bd7e3201ddfba64852facf7f367">votca::xtp::ImaginaryAxisIntegration::configure</a></div><div class="ttdeci">void configure(options opt, const RPA &rpa, const Eigen::MatrixXd &kDielMxInv_zero)</div><div class="ttdef"><b>Definition</b> <a href="#l00034">ImaginaryAxisIntegration.cc:34</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1ImaginaryAxisIntegration_html_ad453825d61b12d90ce1a754683fcbcdb"><div class="ttname"><a href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#ad453825d61b12d90ce1a754683fcbcdb">votca::xtp::ImaginaryAxisIntegration::Mmn_</a></div><div class="ttdeci">const TCMatrix_gwbse & Mmn_</div><div class="ttdef"><b>Definition</b> <a href="ImaginaryAxisIntegration_8h_source.html#l00066">ImaginaryAxisIntegration.h:66</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1ImaginaryAxisIntegration_html_ad5f3e351a49256c95c415c93ee4de098"><div class="ttname"><a href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#ad5f3e351a49256c95c415c93ee4de098">votca::xtp::ImaginaryAxisIntegration::gq_</a></div><div class="ttdeci">std::unique_ptr< GaussianQuadratureBase > gq_</div><div class="ttdef"><b>Definition</b> <a href="ImaginaryAxisIntegration_8h_source.html#l00058">ImaginaryAxisIntegration.h:58</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1QuadratureFactory_html"><div class="ttname"><a href="classvotca_1_1xtp_1_1QuadratureFactory.html">votca::xtp::QuadratureFactory</a></div><div class="ttdef"><b>Definition</b> <a href="quadrature__factory_8h_source.html#l00036">quadrature_factory.h:37</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1RPA_html"><div class="ttname"><a href="classvotca_1_1xtp_1_1RPA.html">votca::xtp::RPA</a></div><div class="ttdef"><b>Definition</b> <a href="rpa_8h_source.html#l00035">rpa.h:35</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1RPA_html_a179c0826076fa8f14987e3b19a7a3ead"><div class="ttname"><a href="classvotca_1_1xtp_1_1RPA.html#a179c0826076fa8f14987e3b19a7a3ead">votca::xtp::RPA::calculate_epsilon_i</a></div><div class="ttdeci">Eigen::MatrixXd calculate_epsilon_i(double frequency) const</div><div class="ttdef"><b>Definition</b> <a href="rpa_8h_source.html#l00047">rpa.h:47</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1TCMatrix__gwbse_html"><div class="ttname"><a href="classvotca_1_1xtp_1_1TCMatrix__gwbse.html">votca::xtp::TCMatrix_gwbse</a></div><div class="ttdef"><b>Definition</b> <a href="threecenter_8h_source.html#l00069">threecenter.h:69</a></div></div>
<div class="ttc" id="aconstants_8h_html"><div class="ttname"><a href="constants_8h.html">constants.h</a></div></div>
<div class="ttc" id="anamespacevotca_1_1tools_1_1conv_html_acbc22b7fb68de3030af91a60c0afe648"><div class="ttname"><a href="namespacevotca_1_1tools_1_1conv.html#acbc22b7fb68de3030af91a60c0afe648">votca::tools::conv::Pi</a></div><div class="ttdeci">const double Pi</div><div class="ttdef"><b>Definition</b> <a href="constants_8h_source.html#l00036">constants.h:36</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="aquadrature__factory_8h_html"><div class="ttname"><a href="quadrature__factory_8h.html">quadrature_factory.h</a></div></div>
<div class="ttc" id="astructvotca_1_1xtp_1_1ImaginaryAxisIntegration_1_1options_html"><div class="ttname"><a href="structvotca_1_1xtp_1_1ImaginaryAxisIntegration_1_1options.html">votca::xtp::ImaginaryAxisIntegration::options</a></div><div class="ttdef"><b>Definition</b> <a href="ImaginaryAxisIntegration_8h_source.html#l00036">ImaginaryAxisIntegration.h:36</a></div></div>
<div class="ttc" id="astructvotca_1_1xtp_1_1ImaginaryAxisIntegration_1_1options_html_a2b21c3ac0f1c7b6e325a81e55eb9ea6d"><div class="ttname"><a href="structvotca_1_1xtp_1_1ImaginaryAxisIntegration_1_1options.html#a2b21c3ac0f1c7b6e325a81e55eb9ea6d">votca::xtp::ImaginaryAxisIntegration::options::rpamin</a></div><div class="ttdeci">Index rpamin</div><div class="ttdef"><b>Definition</b> <a href="ImaginaryAxisIntegration_8h_source.html#l00041">ImaginaryAxisIntegration.h:41</a></div></div>
<div class="ttc" id="astructvotca_1_1xtp_1_1ImaginaryAxisIntegration_1_1options_html_a4197fb7ca2c7eabbd0950138cf4eb545"><div class="ttname"><a href="structvotca_1_1xtp_1_1ImaginaryAxisIntegration_1_1options.html#a4197fb7ca2c7eabbd0950138cf4eb545">votca::xtp::ImaginaryAxisIntegration::options::qpmin</a></div><div class="ttdeci">Index qpmin</div><div class="ttdef"><b>Definition</b> <a href="ImaginaryAxisIntegration_8h_source.html#l00039">ImaginaryAxisIntegration.h:39</a></div></div>
<div class="ttc" id="astructvotca_1_1xtp_1_1ImaginaryAxisIntegration_1_1options_html_a7f991f259101bb864ef0be7ee132c317"><div class="ttname"><a href="structvotca_1_1xtp_1_1ImaginaryAxisIntegration_1_1options.html#a7f991f259101bb864ef0be7ee132c317">votca::xtp::ImaginaryAxisIntegration::options::alpha</a></div><div class="ttdeci">double alpha</div><div class="ttdef"><b>Definition</b> <a href="ImaginaryAxisIntegration_8h_source.html#l00044">ImaginaryAxisIntegration.h:44</a></div></div>
<div class="ttc" id="astructvotca_1_1xtp_1_1ImaginaryAxisIntegration_1_1options_html_a8c1f0558fbf34488bd81d47e1dfd7a4f"><div class="ttname"><a href="structvotca_1_1xtp_1_1ImaginaryAxisIntegration_1_1options.html#a8c1f0558fbf34488bd81d47e1dfd7a4f">votca::xtp::ImaginaryAxisIntegration::options::order</a></div><div class="ttdeci">Index order</div><div class="ttdef"><b>Definition</b> <a href="ImaginaryAxisIntegration_8h_source.html#l00037">ImaginaryAxisIntegration.h:37</a></div></div>
<div class="ttc" id="astructvotca_1_1xtp_1_1ImaginaryAxisIntegration_1_1options_html_ad68b7d12b05969c81fbab33b6ecfc1ef"><div class="ttname"><a href="structvotca_1_1xtp_1_1ImaginaryAxisIntegration_1_1options.html#ad68b7d12b05969c81fbab33b6ecfc1ef">votca::xtp::ImaginaryAxisIntegration::options::quadrature_scheme</a></div><div class="ttdeci">std::string quadrature_scheme</div><div class="ttdef"><b>Definition</b> <a href="ImaginaryAxisIntegration_8h_source.html#l00043">ImaginaryAxisIntegration.h:43</a></div></div>
<div class="ttc" id="astructvotca_1_1xtp_1_1ImaginaryAxisIntegration_1_1options_html_aeb286a2a82d0b9ae06ad6e84e38a96c6"><div class="ttname"><a href="structvotca_1_1xtp_1_1ImaginaryAxisIntegration_1_1options.html#aeb286a2a82d0b9ae06ad6e84e38a96c6">votca::xtp::ImaginaryAxisIntegration::options::rpamax</a></div><div class="ttdeci">Index rpamax</div><div class="ttdef"><b>Definition</b> <a href="ImaginaryAxisIntegration_8h_source.html#l00042">ImaginaryAxisIntegration.h:42</a></div></div>
<div class="ttc" id="astructvotca_1_1xtp_1_1ImaginaryAxisIntegration_1_1options_html_afa2b70b0f97c89c11ea254836e561b7d"><div class="ttname"><a href="structvotca_1_1xtp_1_1ImaginaryAxisIntegration_1_1options.html#afa2b70b0f97c89c11ea254836e561b7d">votca::xtp::ImaginaryAxisIntegration::options::homo</a></div><div class="ttdeci">Index homo</div><div class="ttdef"><b>Definition</b> <a href="ImaginaryAxisIntegration_8h_source.html#l00040">ImaginaryAxisIntegration.h:40</a></div></div>
<div class="ttc" id="athreecenter_8h_html"><div class="ttname"><a href="threecenter_8h.html">threecenter.h</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>