-
Notifications
You must be signed in to change notification settings - Fork 0
/
ERIs_8cc_source.html
274 lines (272 loc) · 42.6 KB
/
ERIs_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
261
262
263
264
265
266
267
268
269
270
271
272
273
274
<!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 1.10.0"/>
<meta name="viewport" content="width=device-width, initial-scale=1"/>
<title>votca: xtp/src/libxtp/dftengine/ERIs.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>
<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 1.10.0 -->
<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" 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');
$(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() { codefold.init(0); });
/* @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_c6233999a9aedd79b6f75ac3b452916c.html">dftengine</a></li> </ul>
</div>
</div><!-- top -->
<div class="header">
<div class="headertitle"><div class="title">ERIs.cc</div></div>
</div><!--header-->
<div class="contents">
<a href="ERIs_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="ERIs_8h.html">votca/xtp/ERIs.h</a>"</span></div>
<div class="line"><a id="l00022" name="l00022"></a><span class="lineno"> 22</span><span class="preprocessor">#include "<a class="code" href="aobasis_8h.html">votca/xtp/aobasis.h</a>"</span></div>
<div class="line"><a id="l00023" name="l00023"></a><span class="lineno"> 23</span><span class="preprocessor">#include "<a class="code" href="symmetric__matrix_8h.html">votca/xtp/symmetric_matrix.h</a>"</span></div>
<div class="line"><a id="l00024" name="l00024"></a><span class="lineno"> 24</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacevotca.html">votca</a> {</div>
<div class="line"><a id="l00025" name="l00025"></a><span class="lineno"> 25</span><span class="keyword">namespace </span>xtp {</div>
<div class="line"><a id="l00026" name="l00026"></a><span class="lineno"> 26</span> </div>
<div class="foldopen" id="foldopen00027" data-start="{" data-end="}">
<div class="line"><a id="l00027" name="l00027"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1ERIs.html#aadf26ced899b1717355535e3d96e18c3"> 27</a></span><span class="keywordtype">void</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1ERIs.html#aadf26ced899b1717355535e3d96e18c3">ERIs::Initialize</a>(<span class="keyword">const</span> <a class="code hl_class" href="classvotca_1_1xtp_1_1AOBasis.html">AOBasis</a>& dftbasis, <span class="keyword">const</span> <a class="code hl_class" href="classvotca_1_1xtp_1_1AOBasis.html">AOBasis</a>& auxbasis) {</div>
<div class="line"><a id="l00028" name="l00028"></a><span class="lineno"> 28</span> <a class="code hl_variable" href="classvotca_1_1xtp_1_1ERIs.html#ada4da320907c85e5fc366742117d64a6">threecenter_</a>.<a class="code hl_function" href="classvotca_1_1xtp_1_1TCMatrix__dft.html#a97de4eb48029b4bca70c5942380ede18">Fill</a>(auxbasis, dftbasis);</div>
<div class="line"><a id="l00029" name="l00029"></a><span class="lineno"> 29</span> <span class="keywordflow">return</span>;</div>
<div class="line"><a id="l00030" name="l00030"></a><span class="lineno"> 30</span>}</div>
</div>
<div class="line"><a id="l00031" name="l00031"></a><span class="lineno"> 31</span> </div>
<div class="foldopen" id="foldopen00032" data-start="{" data-end="}">
<div class="line"><a id="l00032" name="l00032"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1ERIs.html#a73abfe6f0893a7d83805bb2bec7fddea"> 32</a></span><span class="keywordtype">void</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1ERIs.html#a73abfe6f0893a7d83805bb2bec7fddea">ERIs::Initialize_4c</a>(<span class="keyword">const</span> <a class="code hl_class" href="classvotca_1_1xtp_1_1AOBasis.html">AOBasis</a>& dftbasis) {</div>
<div class="line"><a id="l00033" name="l00033"></a><span class="lineno"> 33</span> </div>
<div class="line"><a id="l00034" name="l00034"></a><span class="lineno"> 34</span> <a class="code hl_variable" href="classvotca_1_1xtp_1_1ERIs.html#a26ab4dcd5d380a516bf06c87f0f82175">basis_</a> = dftbasis.<a class="code hl_function" href="classvotca_1_1xtp_1_1AOBasis.html#adc9a2f6491af5ac5186ce4231d54592e">GenerateLibintBasis</a>();</div>
<div class="line"><a id="l00035" name="l00035"></a><span class="lineno"> 35</span> <a class="code hl_variable" href="classvotca_1_1xtp_1_1ERIs.html#a453b1ed0cdeb7e81e0012fde1bac254c">shellpairs_</a> = dftbasis.<a class="code hl_function" href="classvotca_1_1xtp_1_1AOBasis.html#aa05e321c5148da31ad7a1eca50b7d8ea">ComputeShellPairs</a>();</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_1ERIs.html#ad7c94871deea8749c9ad1571a83735fc">starts_</a> = dftbasis.<a class="code hl_function" href="classvotca_1_1xtp_1_1AOBasis.html#a474c7baa534c1e31c0af2f2dcf741cd2">getMapToBasisFunctions</a>();</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_1ERIs.html#af1dbc414cad0faaa897a2c433e6b1df5">maxnprim_</a> = dftbasis.<a class="code hl_function" href="classvotca_1_1xtp_1_1AOBasis.html#a709ccf0b35b79a6afa1209e24df15b16">getMaxNprim</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_1ERIs.html#aa01c53019eb9890bccb138850bb94fd7">maxL_</a> = dftbasis.<a class="code hl_function" href="classvotca_1_1xtp_1_1AOBasis.html#a03537318d64d49b523b38434fe5f941d">getMaxL</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_variable" href="classvotca_1_1xtp_1_1ERIs.html#a20052347cf52846e1b43b7e6885a1cf9">shellpairdata_</a> = <a class="code hl_function" href="classvotca_1_1xtp_1_1ERIs.html#aa1679c9bc7dfe925db6155fbdd1ea2f4">ComputeShellPairData</a>(<a class="code hl_variable" href="classvotca_1_1xtp_1_1ERIs.html#a26ab4dcd5d380a516bf06c87f0f82175">basis_</a>, <a class="code hl_variable" href="classvotca_1_1xtp_1_1ERIs.html#a453b1ed0cdeb7e81e0012fde1bac254c">shellpairs_</a>);</div>
<div class="line"><a id="l00041" name="l00041"></a><span class="lineno"> 41</span> </div>
<div class="line"><a id="l00042" name="l00042"></a><span class="lineno"> 42</span> <a class="code hl_variable" href="classvotca_1_1xtp_1_1ERIs.html#ab8ea2f3b78164a71e2116605c3e17aad">schwarzscreen_</a> = <a class="code hl_function" href="classvotca_1_1xtp_1_1ERIs.html#a270ed3d700c347d01a030699ba2c25d8">ComputeSchwarzShells</a>(dftbasis);</div>
<div class="line"><a id="l00043" name="l00043"></a><span class="lineno"> 43</span> <span class="keywordflow">return</span>;</div>
<div class="line"><a id="l00044" name="l00044"></a><span class="lineno"> 44</span>}</div>
</div>
<div class="line"><a id="l00045" name="l00045"></a><span class="lineno"> 45</span> </div>
<div class="foldopen" id="foldopen00046" data-start="{" data-end="}">
<div class="line"><a id="l00046" name="l00046"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1ERIs.html#aa1679c9bc7dfe925db6155fbdd1ea2f4"> 46</a></span>std::vector<std::vector<libint2::ShellPair>> <a class="code hl_function" href="classvotca_1_1xtp_1_1ERIs.html#aa1679c9bc7dfe925db6155fbdd1ea2f4">ERIs::ComputeShellPairData</a>(</div>
<div class="line"><a id="l00047" name="l00047"></a><span class="lineno"> 47</span> <span class="keyword">const</span> std::vector<libint2::Shell>& basis,</div>
<div class="line"><a id="l00048" name="l00048"></a><span class="lineno"> 48</span> <span class="keyword">const</span> std::vector<std::vector<Index>>& shellpairs)<span class="keyword"> const </span>{</div>
<div class="line"><a id="l00049" name="l00049"></a><span class="lineno"> 49</span> std::vector<std::vector<libint2::ShellPair>> shellpairdata(basis.size());</div>
<div class="line"><a id="l00050" name="l00050"></a><span class="lineno"> 50</span> <span class="keyword">const</span> <span class="keywordtype">double</span> ln_max_engine_precision =</div>
<div class="line"><a id="l00051" name="l00051"></a><span class="lineno"> 51</span> std::log(std::numeric_limits<double>::epsilon() * 1<a class="code hl_enumvalue" href="namespacevotca_1_1tools.html#ad593ffcbc7a96312e5f11b81700aad17a5dd80bccefb34f7ef1ca94ef17e9612f">e</a>-10);</div>
<div class="line"><a id="l00052" name="l00052"></a><span class="lineno"> 52</span> </div>
<div class="line"><a id="l00053" name="l00053"></a><span class="lineno"> 53</span><span class="preprocessor">#pragma omp parallel for schedule(dynamic)</span></div>
<div class="line"><a id="l00054" name="l00054"></a><span class="lineno"> 54</span> <span class="keywordflow">for</span> (<a class="code hl_typedef" href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">Index</a> s1 = 0; s1 < <a class="code hl_typedef" href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">Index</a>(shellpairs.size()); s1++) {</div>
<div class="line"><a id="l00055" name="l00055"></a><span class="lineno"> 55</span> <span class="keywordflow">for</span> (<a class="code hl_typedef" href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">Index</a> s2 : shellpairs[s1]) {</div>
<div class="line"><a id="l00056" name="l00056"></a><span class="lineno"> 56</span> shellpairdata[s1].emplace_back(</div>
<div class="line"><a id="l00057" name="l00057"></a><span class="lineno"> 57</span> libint2::ShellPair(basis[s1], basis[s2], ln_max_engine_precision));</div>
<div class="line"><a id="l00058" name="l00058"></a><span class="lineno"> 58</span> }</div>
<div class="line"><a id="l00059" name="l00059"></a><span class="lineno"> 59</span> }</div>
<div class="line"><a id="l00060" name="l00060"></a><span class="lineno"> 60</span> <span class="keywordflow">return</span> shellpairdata;</div>
<div class="line"><a id="l00061" name="l00061"></a><span class="lineno"> 61</span>}</div>
</div>
<div class="line"><a id="l00062" name="l00062"></a><span class="lineno"> 62</span> </div>
<div class="foldopen" id="foldopen00063" data-start="{" data-end="}">
<div class="line"><a id="l00063" name="l00063"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1ERIs.html#ac3c83ead7b1cbbefc7ba5b8bdd52c813"> 63</a></span>Eigen::MatrixXd <a class="code hl_function" href="classvotca_1_1xtp_1_1ERIs.html#ac3c83ead7b1cbbefc7ba5b8bdd52c813">ERIs::ComputeShellBlockNorm</a>(<span class="keyword">const</span> Eigen::MatrixXd& dmat)<span class="keyword"> const </span>{</div>
<div class="line"><a id="l00064" name="l00064"></a><span class="lineno"> 64</span> Eigen::MatrixXd result =</div>
<div class="line"><a id="l00065" name="l00065"></a><span class="lineno"> 65</span> Eigen::MatrixXd::Zero(<a class="code hl_variable" href="classvotca_1_1xtp_1_1ERIs.html#ad7c94871deea8749c9ad1571a83735fc">starts_</a>.size(), <a class="code hl_variable" href="classvotca_1_1xtp_1_1ERIs.html#ad7c94871deea8749c9ad1571a83735fc">starts_</a>.size());</div>
<div class="line"><a id="l00066" name="l00066"></a><span class="lineno"> 66</span><span class="preprocessor">#pragma omp parallel for schedule(dynamic)</span></div>
<div class="line"><a id="l00067" name="l00067"></a><span class="lineno"> 67</span> <span class="keywordflow">for</span> (<a class="code hl_typedef" href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">Index</a> s1 = 0l; s1 < <a class="code hl_typedef" href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">Index</a>(<a class="code hl_variable" href="classvotca_1_1xtp_1_1ERIs.html#a26ab4dcd5d380a516bf06c87f0f82175">basis_</a>.size()); ++s1) {</div>
<div class="line"><a id="l00068" name="l00068"></a><span class="lineno"> 68</span> <a class="code hl_typedef" href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">Index</a> bf1 = <a class="code hl_variable" href="classvotca_1_1xtp_1_1ERIs.html#ad7c94871deea8749c9ad1571a83735fc">starts_</a>[s1];</div>
<div class="line"><a id="l00069" name="l00069"></a><span class="lineno"> 69</span> <a class="code hl_typedef" href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">Index</a> n1 = <a class="code hl_variable" href="classvotca_1_1xtp_1_1ERIs.html#a26ab4dcd5d380a516bf06c87f0f82175">basis_</a>[s1].size();</div>
<div class="line"><a id="l00070" name="l00070"></a><span class="lineno"> 70</span> <span class="keywordflow">for</span> (<a class="code hl_typedef" href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">Index</a> s2 = 0l; s2 <= s1; ++s2) {</div>
<div class="line"><a id="l00071" name="l00071"></a><span class="lineno"> 71</span> <a class="code hl_typedef" href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">Index</a> bf2 = <a class="code hl_variable" href="classvotca_1_1xtp_1_1ERIs.html#ad7c94871deea8749c9ad1571a83735fc">starts_</a>[s2];</div>
<div class="line"><a id="l00072" name="l00072"></a><span class="lineno"> 72</span> <a class="code hl_typedef" href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">Index</a> n2 = <a class="code hl_variable" href="classvotca_1_1xtp_1_1ERIs.html#a26ab4dcd5d380a516bf06c87f0f82175">basis_</a>[s2].size();</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> result(s2, s1) = dmat.block(bf2, bf1, n2, n1).cwiseAbs().maxCoeff();</div>
<div class="line"><a id="l00075" name="l00075"></a><span class="lineno"> 75</span> }</div>
<div class="line"><a id="l00076" name="l00076"></a><span class="lineno"> 76</span> }</div>
<div class="line"><a id="l00077" name="l00077"></a><span class="lineno"> 77</span> <span class="keywordflow">return</span> result.selfadjointView<Eigen::Upper>();</div>
<div class="line"><a id="l00078" name="l00078"></a><span class="lineno"> 78</span>}</div>
</div>
<div class="line"><a id="l00079" name="l00079"></a><span class="lineno"> 79</span> </div>
<div class="foldopen" id="foldopen00080" data-start="{" data-end="}">
<div class="line"><a id="l00080" name="l00080"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1ERIs.html#a067f2e69059b07a802bbcf2b1c7bd634"> 80</a></span>Eigen::MatrixXd <a class="code hl_function" href="classvotca_1_1xtp_1_1ERIs.html#a067f2e69059b07a802bbcf2b1c7bd634">ERIs::CalculateERIs_3c</a>(<span class="keyword">const</span> Eigen::MatrixXd& DMAT)<span class="keyword"> const </span>{</div>
<div class="line"><a id="l00081" name="l00081"></a><span class="lineno"> 81</span> assert(<a class="code hl_variable" href="classvotca_1_1xtp_1_1ERIs.html#ada4da320907c85e5fc366742117d64a6">threecenter_</a>.<a class="code hl_function" href="classvotca_1_1xtp_1_1TCMatrix__dft.html#a2f9467322cdcbbca837cdf06161d5c5d">size</a>() > 0 &&</div>
<div class="line"><a id="l00082" name="l00082"></a><span class="lineno"> 82</span> <span class="stringliteral">"Please call Initialize before running this"</span>);</div>
<div class="line"><a id="l00083" name="l00083"></a><span class="lineno"> 83</span> Eigen::MatrixXd ERIs2 = Eigen::MatrixXd::Zero(DMAT.rows(), DMAT.cols());</div>
<div class="line"><a id="l00084" name="l00084"></a><span class="lineno"> 84</span> <a class="code hl_class" href="classvotca_1_1xtp_1_1Symmetric__Matrix.html">Symmetric_Matrix</a> dmat_sym = <a class="code hl_class" href="classvotca_1_1xtp_1_1Symmetric__Matrix.html">Symmetric_Matrix</a>(DMAT);</div>
<div class="line"><a id="l00085" name="l00085"></a><span class="lineno"> 85</span><span class="preprocessor">#pragma omp parallel for schedule(guided) reduction(+ : ERIs2)</span></div>
<div class="line"><a id="l00086" name="l00086"></a><span class="lineno"> 86</span> <span class="keywordflow">for</span> (<a class="code hl_typedef" href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">Index</a> i = 0; i < <a class="code hl_variable" href="classvotca_1_1xtp_1_1ERIs.html#ada4da320907c85e5fc366742117d64a6">threecenter_</a>.<a class="code hl_function" href="classvotca_1_1xtp_1_1TCMatrix__dft.html#a2f9467322cdcbbca837cdf06161d5c5d">size</a>(); i++) {</div>
<div class="line"><a id="l00087" name="l00087"></a><span class="lineno"> 87</span> <span class="keyword">const</span> <a class="code hl_class" href="classvotca_1_1xtp_1_1Symmetric__Matrix.html">Symmetric_Matrix</a>& threecenter = <a class="code hl_variable" href="classvotca_1_1xtp_1_1ERIs.html#ada4da320907c85e5fc366742117d64a6">threecenter_</a>[i];</div>
<div class="line"><a id="l00088" name="l00088"></a><span class="lineno"> 88</span> <span class="comment">// Trace over prod::DMAT,I(l)=componentwise product over</span></div>
<div class="line"><a id="l00089" name="l00089"></a><span class="lineno"> 89</span> <span class="keyword">const</span> <span class="keywordtype">double</span> factor = threecenter.<a class="code hl_function" href="classvotca_1_1xtp_1_1Symmetric__Matrix.html#a56f5c2492fb8abe52562ee839f433200">TraceofProd</a>(dmat_sym);</div>
<div class="line"><a id="l00090" name="l00090"></a><span class="lineno"> 90</span> Eigen::SelfAdjointView<Eigen::MatrixXd, Eigen::Upper> m =</div>
<div class="line"><a id="l00091" name="l00091"></a><span class="lineno"> 91</span> ERIs2.selfadjointView<Eigen::Upper>();</div>
<div class="line"><a id="l00092" name="l00092"></a><span class="lineno"> 92</span> threecenter.<a class="code hl_function" href="classvotca_1_1xtp_1_1Symmetric__Matrix.html#a3230387eb7fa34bde944354502345771">AddtoEigenUpperMatrix</a>(m, factor);</div>
<div class="line"><a id="l00093" name="l00093"></a><span class="lineno"> 93</span> }</div>
<div class="line"><a id="l00094" name="l00094"></a><span class="lineno"> 94</span> </div>
<div class="line"><a id="l00095" name="l00095"></a><span class="lineno"> 95</span> <span class="keywordflow">return</span> ERIs2.selfadjointView<Eigen::Upper>();</div>
<div class="line"><a id="l00096" name="l00096"></a><span class="lineno"> 96</span>}</div>
</div>
<div class="line"><a id="l00097" name="l00097"></a><span class="lineno"> 97</span> </div>
<div class="foldopen" id="foldopen00098" data-start="{" data-end="}">
<div class="line"><a id="l00098" name="l00098"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1ERIs.html#ad8f20c606634910129e011d304f87ff5"> 98</a></span>Eigen::MatrixXd <a class="code hl_function" href="classvotca_1_1xtp_1_1ERIs.html#ad8f20c606634910129e011d304f87ff5">ERIs::CalculateEXX_dmat</a>(<span class="keyword">const</span> Eigen::MatrixXd& DMAT)<span class="keyword"> const </span>{</div>
<div class="line"><a id="l00099" name="l00099"></a><span class="lineno"> 99</span> assert(<a class="code hl_variable" href="classvotca_1_1xtp_1_1ERIs.html#ada4da320907c85e5fc366742117d64a6">threecenter_</a>.<a class="code hl_function" href="classvotca_1_1xtp_1_1TCMatrix__dft.html#a2f9467322cdcbbca837cdf06161d5c5d">size</a>() > 0 &&</div>
<div class="line"><a id="l00100" name="l00100"></a><span class="lineno"> 100</span> <span class="stringliteral">"Please call Initialize before running this"</span>);</div>
<div class="line"><a id="l00101" name="l00101"></a><span class="lineno"> 101</span> Eigen::MatrixXd EXX = Eigen::MatrixXd::Zero(DMAT.rows(), DMAT.cols());</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="preprocessor">#pragma omp parallel for schedule(guided) reduction(+ : EXX)</span></div>
<div class="line"><a id="l00104" name="l00104"></a><span class="lineno"> 104</span> <span class="keywordflow">for</span> (<a class="code hl_typedef" href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">Index</a> i = 0; i < <a class="code hl_variable" href="classvotca_1_1xtp_1_1ERIs.html#ada4da320907c85e5fc366742117d64a6">threecenter_</a>.<a class="code hl_function" href="classvotca_1_1xtp_1_1TCMatrix__dft.html#a2f9467322cdcbbca837cdf06161d5c5d">size</a>(); i++) {</div>
<div class="line"><a id="l00105" name="l00105"></a><span class="lineno"> 105</span> <span class="keyword">const</span> Eigen::MatrixXd threecenter = <a class="code hl_variable" href="classvotca_1_1xtp_1_1ERIs.html#ada4da320907c85e5fc366742117d64a6">threecenter_</a>[i].UpperMatrix();</div>
<div class="line"><a id="l00106" name="l00106"></a><span class="lineno"> 106</span> EXX -= threecenter.selfadjointView<Eigen::Upper>() * DMAT *</div>
<div class="line"><a id="l00107" name="l00107"></a><span class="lineno"> 107</span> threecenter.selfadjointView<Eigen::Upper>();</div>
<div class="line"><a id="l00108" name="l00108"></a><span class="lineno"> 108</span> }</div>
<div class="line"><a id="l00109" name="l00109"></a><span class="lineno"> 109</span> <span class="keywordflow">return</span> EXX;</div>
<div class="line"><a id="l00110" name="l00110"></a><span class="lineno"> 110</span>}</div>
</div>
<div class="line"><a id="l00111" name="l00111"></a><span class="lineno"> 111</span> </div>
<div class="foldopen" id="foldopen00112" data-start="{" data-end="}">
<div class="line"><a id="l00112" name="l00112"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1ERIs.html#af2538789af25aaf9629b740c43cb684b"> 112</a></span>Eigen::MatrixXd <a class="code hl_function" href="classvotca_1_1xtp_1_1ERIs.html#af2538789af25aaf9629b740c43cb684b">ERIs::CalculateEXX_mos</a>(<span class="keyword">const</span> Eigen::MatrixXd& occMos)<span class="keyword"> const </span>{</div>
<div class="line"><a id="l00113" name="l00113"></a><span class="lineno"> 113</span> assert(<a class="code hl_variable" href="classvotca_1_1xtp_1_1ERIs.html#ada4da320907c85e5fc366742117d64a6">threecenter_</a>.<a class="code hl_function" href="classvotca_1_1xtp_1_1TCMatrix__dft.html#a2f9467322cdcbbca837cdf06161d5c5d">size</a>() > 0 &&</div>
<div class="line"><a id="l00114" name="l00114"></a><span class="lineno"> 114</span> <span class="stringliteral">"Please call Initialize before running this"</span>);</div>
<div class="line"><a id="l00115" name="l00115"></a><span class="lineno"> 115</span> Eigen::MatrixXd EXX = Eigen::MatrixXd::Zero(occMos.rows(), occMos.rows());</div>
<div class="line"><a id="l00116" name="l00116"></a><span class="lineno"> 116</span> </div>
<div class="line"><a id="l00117" name="l00117"></a><span class="lineno"> 117</span><span class="preprocessor">#pragma omp parallel for schedule(guided) reduction(+ : EXX)</span></div>
<div class="line"><a id="l00118" name="l00118"></a><span class="lineno"> 118</span> <span class="keywordflow">for</span> (<a class="code hl_typedef" href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">Index</a> i = 0; i < <a class="code hl_variable" href="classvotca_1_1xtp_1_1ERIs.html#ada4da320907c85e5fc366742117d64a6">threecenter_</a>.<a class="code hl_function" href="classvotca_1_1xtp_1_1TCMatrix__dft.html#a2f9467322cdcbbca837cdf06161d5c5d">size</a>(); i++) {</div>
<div class="line"><a id="l00119" name="l00119"></a><span class="lineno"> 119</span> <span class="keyword">const</span> Eigen::MatrixXd TCxMOs_T =</div>
<div class="line"><a id="l00120" name="l00120"></a><span class="lineno"> 120</span> occMos.transpose() *</div>
<div class="line"><a id="l00121" name="l00121"></a><span class="lineno"> 121</span> <a class="code hl_variable" href="classvotca_1_1xtp_1_1ERIs.html#ada4da320907c85e5fc366742117d64a6">threecenter_</a>[i].UpperMatrix().selfadjointView<Eigen::Upper>();</div>
<div class="line"><a id="l00122" name="l00122"></a><span class="lineno"> 122</span> EXX -= TCxMOs_T.transpose() * TCxMOs_T;</div>
<div class="line"><a id="l00123" name="l00123"></a><span class="lineno"> 123</span> }</div>
<div class="line"><a id="l00124" name="l00124"></a><span class="lineno"> 124</span> <span class="keywordflow">return</span> 2 * EXX;</div>
<div class="line"><a id="l00125" name="l00125"></a><span class="lineno"> 125</span>}</div>
</div>
<div class="line"><a id="l00126" name="l00126"></a><span class="lineno"> 126</span> </div>
<div class="line"><a id="l00127" name="l00127"></a><span class="lineno"> 127</span>} <span class="comment">// namespace xtp</span></div>
<div class="line"><a id="l00128" name="l00128"></a><span class="lineno"> 128</span>} <span class="comment">// namespace votca</span></div>
<div class="ttc" id="aERIs_8h_html"><div class="ttname"><a href="ERIs_8h.html">ERIs.h</a></div></div>
<div class="ttc" id="aaobasis_8h_html"><div class="ttname"><a href="aobasis_8h.html">aobasis.h</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1AOBasis_html"><div class="ttname"><a href="classvotca_1_1xtp_1_1AOBasis.html">votca::xtp::AOBasis</a></div><div class="ttdoc">Container to hold Basisfunctions for all atoms.</div><div class="ttdef"><b>Definition</b> <a href="aobasis_8h_source.html#l00042">aobasis.h:42</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1AOBasis_html_a03537318d64d49b523b38434fe5f941d"><div class="ttname"><a href="classvotca_1_1xtp_1_1AOBasis.html#a03537318d64d49b523b38434fe5f941d">votca::xtp::AOBasis::getMaxL</a></div><div class="ttdeci">Index getMaxL() const</div><div class="ttdef"><b>Definition</b> <a href="aobasis_8cc_source.html#l00029">aobasis.cc:29</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1AOBasis_html_a474c7baa534c1e31c0af2f2dcf741cd2"><div class="ttname"><a href="classvotca_1_1xtp_1_1AOBasis.html#a474c7baa534c1e31c0af2f2dcf741cd2">votca::xtp::AOBasis::getMapToBasisFunctions</a></div><div class="ttdeci">std::vector< Index > getMapToBasisFunctions() const</div><div class="ttdef"><b>Definition</b> <a href="aobasis_8cc_source.html#l00045">aobasis.cc:45</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1AOBasis_html_a709ccf0b35b79a6afa1209e24df15b16"><div class="ttname"><a href="classvotca_1_1xtp_1_1AOBasis.html#a709ccf0b35b79a6afa1209e24df15b16">votca::xtp::AOBasis::getMaxNprim</a></div><div class="ttdeci">Index getMaxNprim() const</div><div class="ttdef"><b>Definition</b> <a href="aobasis_8cc_source.html#l00037">aobasis.cc:37</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1AOBasis_html_aa05e321c5148da31ad7a1eca50b7d8ea"><div class="ttname"><a href="classvotca_1_1xtp_1_1AOBasis.html#aa05e321c5148da31ad7a1eca50b7d8ea">votca::xtp::AOBasis::ComputeShellPairs</a></div><div class="ttdeci">std::vector< std::vector< Index > > ComputeShellPairs(double threshold=1e-20) const</div><div class="ttdef"><b>Definition</b> <a href="libint2__calls_8cc_source.html#l00045">libint2_calls.cc:45</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1AOBasis_html_adc9a2f6491af5ac5186ce4231d54592e"><div class="ttname"><a href="classvotca_1_1xtp_1_1AOBasis.html#adc9a2f6491af5ac5186ce4231d54592e">votca::xtp::AOBasis::GenerateLibintBasis</a></div><div class="ttdeci">std::vector< libint2::Shell > GenerateLibintBasis() const</div><div class="ttdef"><b>Definition</b> <a href="aobasis_8cc_source.html#l00119">aobasis.cc:119</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1ERIs_html_a067f2e69059b07a802bbcf2b1c7bd634"><div class="ttname"><a href="classvotca_1_1xtp_1_1ERIs.html#a067f2e69059b07a802bbcf2b1c7bd634">votca::xtp::ERIs::CalculateERIs_3c</a></div><div class="ttdeci">Eigen::MatrixXd CalculateERIs_3c(const Eigen::MatrixXd &DMAT) const</div><div class="ttdef"><b>Definition</b> <a href="#l00080">ERIs.cc:80</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1ERIs_html_a20052347cf52846e1b43b7e6885a1cf9"><div class="ttname"><a href="classvotca_1_1xtp_1_1ERIs.html#a20052347cf52846e1b43b7e6885a1cf9">votca::xtp::ERIs::shellpairdata_</a></div><div class="ttdeci">std::vector< std::vector< libint2::ShellPair > > shellpairdata_</div><div class="ttdef"><b>Definition</b> <a href="ERIs_8h_source.html#l00078">ERIs.h:78</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1ERIs_html_a26ab4dcd5d380a516bf06c87f0f82175"><div class="ttname"><a href="classvotca_1_1xtp_1_1ERIs.html#a26ab4dcd5d380a516bf06c87f0f82175">votca::xtp::ERIs::basis_</a></div><div class="ttdeci">std::vector< libint2::Shell > basis_</div><div class="ttdef"><b>Definition</b> <a href="ERIs_8h_source.html#l00074">ERIs.h:74</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1ERIs_html_a270ed3d700c347d01a030699ba2c25d8"><div class="ttname"><a href="classvotca_1_1xtp_1_1ERIs.html#a270ed3d700c347d01a030699ba2c25d8">votca::xtp::ERIs::ComputeSchwarzShells</a></div><div class="ttdeci">Eigen::MatrixXd ComputeSchwarzShells(const AOBasis &dftbasis) const</div><div class="ttdef"><b>Definition</b> <a href="libint2__calls_8cc_source.html#l00269">libint2_calls.cc:269</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1ERIs_html_a453b1ed0cdeb7e81e0012fde1bac254c"><div class="ttname"><a href="classvotca_1_1xtp_1_1ERIs.html#a453b1ed0cdeb7e81e0012fde1bac254c">votca::xtp::ERIs::shellpairs_</a></div><div class="ttdeci">std::vector< std::vector< Index > > shellpairs_</div><div class="ttdef"><b>Definition</b> <a href="ERIs_8h_source.html#l00077">ERIs.h:77</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1ERIs_html_a73abfe6f0893a7d83805bb2bec7fddea"><div class="ttname"><a href="classvotca_1_1xtp_1_1ERIs.html#a73abfe6f0893a7d83805bb2bec7fddea">votca::xtp::ERIs::Initialize_4c</a></div><div class="ttdeci">void Initialize_4c(const AOBasis &dftbasis)</div><div class="ttdef"><b>Definition</b> <a href="#l00032">ERIs.cc:32</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1ERIs_html_aa01c53019eb9890bccb138850bb94fd7"><div class="ttname"><a href="classvotca_1_1xtp_1_1ERIs.html#aa01c53019eb9890bccb138850bb94fd7">votca::xtp::ERIs::maxL_</a></div><div class="ttdeci">Index maxL_</div><div class="ttdef"><b>Definition</b> <a href="ERIs_8h_source.html#l00080">ERIs.h:80</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1ERIs_html_aa1679c9bc7dfe925db6155fbdd1ea2f4"><div class="ttname"><a href="classvotca_1_1xtp_1_1ERIs.html#aa1679c9bc7dfe925db6155fbdd1ea2f4">votca::xtp::ERIs::ComputeShellPairData</a></div><div class="ttdeci">std::vector< std::vector< libint2::ShellPair > > ComputeShellPairData(const std::vector< libint2::Shell > &basis, const std::vector< std::vector< Index > > &shellpairs) const</div><div class="ttdef"><b>Definition</b> <a href="#l00046">ERIs.cc:46</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1ERIs_html_aadf26ced899b1717355535e3d96e18c3"><div class="ttname"><a href="classvotca_1_1xtp_1_1ERIs.html#aadf26ced899b1717355535e3d96e18c3">votca::xtp::ERIs::Initialize</a></div><div class="ttdeci">void Initialize(const AOBasis &dftbasis, const AOBasis &auxbasis)</div><div class="ttdef"><b>Definition</b> <a href="#l00027">ERIs.cc:27</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1ERIs_html_ab8ea2f3b78164a71e2116605c3e17aad"><div class="ttname"><a href="classvotca_1_1xtp_1_1ERIs.html#ab8ea2f3b78164a71e2116605c3e17aad">votca::xtp::ERIs::schwarzscreen_</a></div><div class="ttdeci">Eigen::MatrixXd schwarzscreen_</div><div class="ttdef"><b>Definition</b> <a href="ERIs_8h_source.html#l00098">ERIs.h:98</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1ERIs_html_ac3c83ead7b1cbbefc7ba5b8bdd52c813"><div class="ttname"><a href="classvotca_1_1xtp_1_1ERIs.html#ac3c83ead7b1cbbefc7ba5b8bdd52c813">votca::xtp::ERIs::ComputeShellBlockNorm</a></div><div class="ttdeci">Eigen::MatrixXd ComputeShellBlockNorm(const Eigen::MatrixXd &dmat) const</div><div class="ttdef"><b>Definition</b> <a href="#l00063">ERIs.cc:63</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1ERIs_html_ad7c94871deea8749c9ad1571a83735fc"><div class="ttname"><a href="classvotca_1_1xtp_1_1ERIs.html#ad7c94871deea8749c9ad1571a83735fc">votca::xtp::ERIs::starts_</a></div><div class="ttdeci">std::vector< Index > starts_</div><div class="ttdef"><b>Definition</b> <a href="ERIs_8h_source.html#l00075">ERIs.h:75</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1ERIs_html_ad8f20c606634910129e011d304f87ff5"><div class="ttname"><a href="classvotca_1_1xtp_1_1ERIs.html#ad8f20c606634910129e011d304f87ff5">votca::xtp::ERIs::CalculateEXX_dmat</a></div><div class="ttdeci">Eigen::MatrixXd CalculateEXX_dmat(const Eigen::MatrixXd &DMAT) const</div><div class="ttdef"><b>Definition</b> <a href="#l00098">ERIs.cc:98</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1ERIs_html_ada4da320907c85e5fc366742117d64a6"><div class="ttname"><a href="classvotca_1_1xtp_1_1ERIs.html#ada4da320907c85e5fc366742117d64a6">votca::xtp::ERIs::threecenter_</a></div><div class="ttdeci">TCMatrix_dft threecenter_</div><div class="ttdef"><b>Definition</b> <a href="ERIs_8h_source.html#l00096">ERIs.h:96</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1ERIs_html_af1dbc414cad0faaa897a2c433e6b1df5"><div class="ttname"><a href="classvotca_1_1xtp_1_1ERIs.html#af1dbc414cad0faaa897a2c433e6b1df5">votca::xtp::ERIs::maxnprim_</a></div><div class="ttdeci">Index maxnprim_</div><div class="ttdef"><b>Definition</b> <a href="ERIs_8h_source.html#l00079">ERIs.h:79</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1ERIs_html_af2538789af25aaf9629b740c43cb684b"><div class="ttname"><a href="classvotca_1_1xtp_1_1ERIs.html#af2538789af25aaf9629b740c43cb684b">votca::xtp::ERIs::CalculateEXX_mos</a></div><div class="ttdeci">Eigen::MatrixXd CalculateEXX_mos(const Eigen::MatrixXd &occMos) const</div><div class="ttdef"><b>Definition</b> <a href="#l00112">ERIs.cc:112</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1Symmetric__Matrix_html"><div class="ttname"><a href="classvotca_1_1xtp_1_1Symmetric__Matrix.html">votca::xtp::Symmetric_Matrix</a></div><div class="ttdef"><b>Definition</b> <a href="symmetric__matrix_8h_source.html#l00037">symmetric_matrix.h:37</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1Symmetric__Matrix_html_a3230387eb7fa34bde944354502345771"><div class="ttname"><a href="classvotca_1_1xtp_1_1Symmetric__Matrix.html#a3230387eb7fa34bde944354502345771">votca::xtp::Symmetric_Matrix::AddtoEigenUpperMatrix</a></div><div class="ttdeci">void AddtoEigenUpperMatrix(Eigen::SelfAdjointView< Eigen::MatrixXd, Eigen::Upper > &upper, double factor=1.0) const</div><div class="ttdef"><b>Definition</b> <a href="symmetric__matrix_8cc_source.html#l00089">symmetric_matrix.cc:89</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1Symmetric__Matrix_html_a56f5c2492fb8abe52562ee839f433200"><div class="ttname"><a href="classvotca_1_1xtp_1_1Symmetric__Matrix.html#a56f5c2492fb8abe52562ee839f433200">votca::xtp::Symmetric_Matrix::TraceofProd</a></div><div class="ttdeci">double TraceofProd(const Symmetric_Matrix &a) const</div><div class="ttdef"><b>Definition</b> <a href="symmetric__matrix_8cc_source.html#l00056">symmetric_matrix.cc:56</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1TCMatrix__dft_html_a2f9467322cdcbbca837cdf06161d5c5d"><div class="ttname"><a href="classvotca_1_1xtp_1_1TCMatrix__dft.html#a2f9467322cdcbbca837cdf06161d5c5d">votca::xtp::TCMatrix_dft::size</a></div><div class="ttdeci">Index size() const</div><div class="ttdef"><b>Definition</b> <a href="threecenter_8h_source.html#l00056">threecenter.h:56</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1TCMatrix__dft_html_a97de4eb48029b4bca70c5942380ede18"><div class="ttname"><a href="classvotca_1_1xtp_1_1TCMatrix__dft.html#a97de4eb48029b4bca70c5942380ede18">votca::xtp::TCMatrix_dft::Fill</a></div><div class="ttdeci">void Fill(const AOBasis &auxbasis, const AOBasis &dftbasis)</div><div class="ttdef"><b>Definition</b> <a href="libint2__calls_8cc_source.html#l00447">libint2_calls.cc:447</a></div></div>
<div class="ttc" id="anamespacevotca_1_1tools_html_ad593ffcbc7a96312e5f11b81700aad17a5dd80bccefb34f7ef1ca94ef17e9612f"><div class="ttname"><a href="namespacevotca_1_1tools.html#ad593ffcbc7a96312e5f11b81700aad17a5dd80bccefb34f7ef1ca94ef17e9612f">votca::tools::e</a></div><div class="ttdeci">@ e</div><div class="ttdef"><b>Definition</b> <a href="unitconverter_8h_source.html#l00059">unitconverter.h:59</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="asymmetric__matrix_8h_html"><div class="ttname"><a href="symmetric__matrix_8h.html">symmetric_matrix.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> 1.10.0
</small></address>
</body>
</html>