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<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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<li class="navelem"><a class="el" href="dir_74c2a4b3b0df7b8317fa7dedf91a69e4.html">xtp</a></li><li class="navelem"><a class="el" href="dir_3489e15c017b429959a02dd599b4e43d.html">include</a></li><li class="navelem"><a class="el" href="dir_2564c6c32436e6b4ba32b4742cceef84.html">votca</a></li><li class="navelem"><a class="el" href="dir_ecad8a17c1b94dc5d36f1b2896e388f8.html">xtp</a></li> </ul>
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<a href="ERIs_8h.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="preprocessor">#pragma once</span></div>
<div class="line"><a id="l00021" name="l00021"></a><span class="lineno"> 21</span><span class="preprocessor">#ifndef VOTCA_XTP_ERIS_H</span></div>
<div class="line"><a id="l00022" name="l00022"></a><span class="lineno"><a class="line" href="ERIs_8h.html#a35b4df073ebeceb553c59f767c4cd02f"> 22</a></span><span class="preprocessor">#define VOTCA_XTP_ERIS_H</span></div>
<div class="line"><a id="l00023" name="l00023"></a><span class="lineno"> 23</span> </div>
<div class="line"><a id="l00024" name="l00024"></a><span class="lineno"> 24</span><span class="comment">// Local VOTCA includes</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">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="foldopen" id="foldopen00028" data-start="{" data-end="}">
<div class="line"><a id="l00028" name="l00028"></a><span class="lineno"><a class="line" href="namespacevotca_1_1xtp.html"> 28</a></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="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_1ERIs.html"> 35</a></span><span class="keyword">class </span><a class="code hl_class" href="classvotca_1_1xtp_1_1ERIs.html">ERIs</a> {</div>
<div class="line"><a id="l00036" name="l00036"></a><span class="lineno"> 36</span> </div>
<div class="line"><a id="l00037" name="l00037"></a><span class="lineno"> 37</span> <span class="keyword">public</span>:</div>
<div class="line"><a id="l00038" name="l00038"></a><span class="lineno"> 38</span> <span class="keywordtype">void</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1ERIs.html#aadf26ced899b1717355535e3d96e18c3">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="l00039" name="l00039"></a><span class="lineno"> 39</span> <span class="keywordtype">void</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1ERIs.html#a73abfe6f0893a7d83805bb2bec7fddea">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="l00040" name="l00040"></a><span class="lineno"> 40</span> </div>
<div class="line"><a id="l00041" name="l00041"></a><span class="lineno"> 41</span> Eigen::MatrixXd <a class="code hl_function" href="classvotca_1_1xtp_1_1ERIs.html#a067f2e69059b07a802bbcf2b1c7bd634">CalculateERIs_3c</a>(<span class="keyword">const</span> Eigen::MatrixXd& DMAT) <span class="keyword">const</span>;</div>
<div class="line"><a id="l00042" name="l00042"></a><span class="lineno"> 42</span> </div>
<div class="foldopen" id="foldopen00043" data-start="{" data-end="}">
<div class="line"><a id="l00043" name="l00043"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1ERIs.html#a9aa677d7e6d5a44c45c89a29fb3b6823"> 43</a></span> std::array<Eigen::MatrixXd, 2> <a class="code hl_function" href="classvotca_1_1xtp_1_1ERIs.html#a9aa677d7e6d5a44c45c89a29fb3b6823">CalculateERIs_EXX_3c</a>(</div>
<div class="line"><a id="l00044" name="l00044"></a><span class="lineno"> 44</span> <span class="keyword">const</span> Eigen::MatrixXd& occMos, <span class="keyword">const</span> Eigen::MatrixXd& DMAT)<span class="keyword"> const </span>{</div>
<div class="line"><a id="l00045" name="l00045"></a><span class="lineno"> 45</span> std::array<Eigen::MatrixXd, 2> result;</div>
<div class="line"><a id="l00046" name="l00046"></a><span class="lineno"> 46</span> result[0] = <a class="code hl_function" href="classvotca_1_1xtp_1_1ERIs.html#a067f2e69059b07a802bbcf2b1c7bd634">CalculateERIs_3c</a>(DMAT);</div>
<div class="line"><a id="l00047" name="l00047"></a><span class="lineno"> 47</span> <span class="keywordflow">if</span> (occMos.rows() > 0 && occMos.cols() > 0) {</div>
<div class="line"><a id="l00048" name="l00048"></a><span class="lineno"> 48</span> assert(occMos.rows() == DMAT.rows() && <span class="stringliteral">"occMos.rows()==DMAT.rows()"</span>);</div>
<div class="line"><a id="l00049" name="l00049"></a><span class="lineno"> 49</span> result[1] = <a class="code hl_function" href="classvotca_1_1xtp_1_1ERIs.html#af2538789af25aaf9629b740c43cb684b">CalculateEXX_mos</a>(occMos);</div>
<div class="line"><a id="l00050" name="l00050"></a><span class="lineno"> 50</span> } <span class="keywordflow">else</span> {</div>
<div class="line"><a id="l00051" name="l00051"></a><span class="lineno"> 51</span> result[1] = <a class="code hl_function" href="classvotca_1_1xtp_1_1ERIs.html#ad8f20c606634910129e011d304f87ff5">CalculateEXX_dmat</a>(DMAT);</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="keywordflow">return</span> result;</div>
<div class="line"><a id="l00054" name="l00054"></a><span class="lineno"> 54</span> }</div>
</div>
<div class="line"><a id="l00055" name="l00055"></a><span class="lineno"> 55</span> </div>
<div class="foldopen" id="foldopen00056" data-start="{" data-end="}">
<div class="line"><a id="l00056" name="l00056"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1ERIs.html#ab1f7806f1a63a68fd187e841c635d9af"> 56</a></span> Eigen::MatrixXd <a class="code hl_function" href="classvotca_1_1xtp_1_1ERIs.html#ab1f7806f1a63a68fd187e841c635d9af">CalculateERIs_4c</a>(<span class="keyword">const</span> Eigen::MatrixXd& DMAT,</div>
<div class="line"><a id="l00057" name="l00057"></a><span class="lineno"> 57</span> <span class="keywordtype">double</span> error)<span class="keyword"> const </span>{</div>
<div class="line"><a id="l00058" name="l00058"></a><span class="lineno"> 58</span> <span class="keywordflow">return</span> Compute4c<false>(DMAT, error)[0];</div>
<div class="line"><a id="l00059" name="l00059"></a><span class="lineno"> 59</span> }</div>
</div>
<div class="line"><a id="l00060" name="l00060"></a><span class="lineno"> 60</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_1ERIs.html#a55d43351a3c1cf5dfb943a4853ccd98e"> 61</a></span> std::array<Eigen::MatrixXd, 2> <a class="code hl_function" href="classvotca_1_1xtp_1_1ERIs.html#a55d43351a3c1cf5dfb943a4853ccd98e">CalculateERIs_EXX_4c</a>(</div>
<div class="line"><a id="l00062" name="l00062"></a><span class="lineno"> 62</span> <span class="keyword">const</span> Eigen::MatrixXd& DMAT, <span class="keywordtype">double</span> error)<span class="keyword"> const </span>{</div>
<div class="line"><a id="l00063" name="l00063"></a><span class="lineno"> 63</span> <span class="keywordflow">return</span> Compute4c<true>(DMAT, error);</div>
<div class="line"><a id="l00064" name="l00064"></a><span class="lineno"> 64</span> }</div>
</div>
<div class="line"><a id="l00065" name="l00065"></a><span class="lineno"> 65</span> </div>
<div class="line"><a id="l00066" name="l00066"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1ERIs.html#a171883fe38c885ac5889ce676033efbd"> 66</a></span> <a class="code hl_typedef" href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">Index</a> <a class="code hl_function" href="classvotca_1_1xtp_1_1ERIs.html#a171883fe38c885ac5889ce676033efbd">Removedfunctions</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</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.html#ad1d8cf79f622e7fb5682fd09db9cb814">Removedfunctions</a>(); }</div>
<div class="line"><a id="l00067" name="l00067"></a><span class="lineno"> 67</span> </div>
<div class="foldopen" id="foldopen00068" data-start="{" data-end="}">
<div class="line"><a id="l00068" name="l00068"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1ERIs.html#a8fd1aa8313d4d1502f1c08a33a4bcbed"> 68</a></span> <span class="keyword">static</span> <span class="keywordtype">double</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1ERIs.html#a8fd1aa8313d4d1502f1c08a33a4bcbed">CalculateEnergy</a>(<span class="keyword">const</span> Eigen::MatrixXd& DMAT,</div>
<div class="line"><a id="l00069" name="l00069"></a><span class="lineno"> 69</span> <span class="keyword">const</span> Eigen::MatrixXd& matrix_operator) {</div>
<div class="line"><a id="l00070" name="l00070"></a><span class="lineno"> 70</span> <span class="keywordflow">return</span> matrix_operator.cwiseProduct(DMAT).sum();</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="keyword">private</span>:</div>
<div class="line"><a id="l00074" name="l00074"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1ERIs.html#a26ab4dcd5d380a516bf06c87f0f82175"> 74</a></span> std::vector<libint2::Shell> <a class="code hl_variable" href="classvotca_1_1xtp_1_1ERIs.html#a26ab4dcd5d380a516bf06c87f0f82175">basis_</a>;</div>
<div class="line"><a id="l00075" name="l00075"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1ERIs.html#ad7c94871deea8749c9ad1571a83735fc"> 75</a></span> std::vector<Index> <a class="code hl_variable" href="classvotca_1_1xtp_1_1ERIs.html#ad7c94871deea8749c9ad1571a83735fc">starts_</a>;</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"><a class="line" href="classvotca_1_1xtp_1_1ERIs.html#a453b1ed0cdeb7e81e0012fde1bac254c"> 77</a></span> std::vector<std::vector<Index>> <a class="code hl_variable" href="classvotca_1_1xtp_1_1ERIs.html#a453b1ed0cdeb7e81e0012fde1bac254c">shellpairs_</a>;</div>
<div class="line"><a id="l00078" name="l00078"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1ERIs.html#a20052347cf52846e1b43b7e6885a1cf9"> 78</a></span> std::vector<std::vector<libint2::ShellPair>> <a class="code hl_variable" href="classvotca_1_1xtp_1_1ERIs.html#a20052347cf52846e1b43b7e6885a1cf9">shellpairdata_</a>;</div>
<div class="line"><a id="l00079" name="l00079"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1ERIs.html#af1dbc414cad0faaa897a2c433e6b1df5"> 79</a></span> <a class="code hl_typedef" href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">Index</a> <a class="code hl_variable" href="classvotca_1_1xtp_1_1ERIs.html#af1dbc414cad0faaa897a2c433e6b1df5">maxnprim_</a>;</div>
<div class="line"><a id="l00080" name="l00080"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1ERIs.html#aa01c53019eb9890bccb138850bb94fd7"> 80</a></span> <a class="code hl_typedef" href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">Index</a> <a class="code hl_variable" href="classvotca_1_1xtp_1_1ERIs.html#aa01c53019eb9890bccb138850bb94fd7">maxL_</a>;</div>
<div class="line"><a id="l00081" name="l00081"></a><span class="lineno"> 81</span> </div>
<div class="line"><a id="l00082" name="l00082"></a><span class="lineno"> 82</span> Eigen::MatrixXd <a class="code hl_function" href="classvotca_1_1xtp_1_1ERIs.html#ad8f20c606634910129e011d304f87ff5">CalculateEXX_dmat</a>(<span class="keyword">const</span> Eigen::MatrixXd& DMAT) <span class="keyword">const</span>;</div>
<div class="line"><a id="l00083" name="l00083"></a><span class="lineno"> 83</span> Eigen::MatrixXd <a class="code hl_function" href="classvotca_1_1xtp_1_1ERIs.html#af2538789af25aaf9629b740c43cb684b">CalculateEXX_mos</a>(<span class="keyword">const</span> Eigen::MatrixXd& occMos) <span class="keyword">const</span>;</div>
<div class="line"><a id="l00084" name="l00084"></a><span class="lineno"> 84</span> </div>
<div class="line"><a id="l00085" name="l00085"></a><span class="lineno"> 85</span> std::vector<std::vector<libint2::ShellPair>> <a class="code hl_function" href="classvotca_1_1xtp_1_1ERIs.html#aa1679c9bc7dfe925db6155fbdd1ea2f4">ComputeShellPairData</a>(</div>
<div class="line"><a id="l00086" name="l00086"></a><span class="lineno"> 86</span> <span class="keyword">const</span> std::vector<libint2::Shell>& basis,</div>
<div class="line"><a id="l00087" name="l00087"></a><span class="lineno"> 87</span> <span class="keyword">const</span> std::vector<std::vector<Index>>& shellpairs) <span class="keyword">const</span>;</div>
<div class="line"><a id="l00088" name="l00088"></a><span class="lineno"> 88</span> </div>
<div class="line"><a id="l00089" name="l00089"></a><span class="lineno"> 89</span> Eigen::MatrixXd <a class="code hl_function" href="classvotca_1_1xtp_1_1ERIs.html#a270ed3d700c347d01a030699ba2c25d8">ComputeSchwarzShells</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>;</div>
<div class="line"><a id="l00090" name="l00090"></a><span class="lineno"> 90</span> Eigen::MatrixXd <a class="code hl_function" href="classvotca_1_1xtp_1_1ERIs.html#ac3c83ead7b1cbbefc7ba5b8bdd52c813">ComputeShellBlockNorm</a>(<span class="keyword">const</span> Eigen::MatrixXd& dmat) <span class="keyword">const</span>;</div>
<div class="line"><a id="l00091" name="l00091"></a><span class="lineno"> 91</span> </div>
<div class="line"><a id="l00092" name="l00092"></a><span class="lineno"> 92</span> <span class="keyword">template</span> <<span class="keywordtype">bool</span> with_exchange></div>
<div class="line"><a id="l00093" name="l00093"></a><span class="lineno"> 93</span> std::array<Eigen::MatrixXd, 2> <a class="code hl_function" href="classvotca_1_1xtp_1_1ERIs.html#a96c1aafb39301e2488b0c2de951f8f09">Compute4c</a>(<span class="keyword">const</span> Eigen::MatrixXd& dmat,</div>
<div class="line"><a id="l00094" name="l00094"></a><span class="lineno"> 94</span> <span class="keywordtype">double</span> error) <span class="keyword">const</span>;</div>
<div class="line"><a id="l00095" name="l00095"></a><span class="lineno"> 95</span> </div>
<div class="line"><a id="l00096" name="l00096"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1ERIs.html#ada4da320907c85e5fc366742117d64a6"> 96</a></span> <a class="code hl_class" href="classvotca_1_1xtp_1_1TCMatrix__dft.html">TCMatrix_dft</a> <a class="code hl_variable" href="classvotca_1_1xtp_1_1ERIs.html#ada4da320907c85e5fc366742117d64a6">threecenter_</a>;</div>
<div class="line"><a id="l00097" name="l00097"></a><span class="lineno"> 97</span> </div>
<div class="line"><a id="l00098" name="l00098"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1ERIs.html#ab8ea2f3b78164a71e2116605c3e17aad"> 98</a></span> Eigen::MatrixXd <a class="code hl_variable" href="classvotca_1_1xtp_1_1ERIs.html#ab8ea2f3b78164a71e2116605c3e17aad">schwarzscreen_</a>; <span class="comment">// Square matrix containing <ab|ab> for all</span></div>
<div class="line"><a id="l00099" name="l00099"></a><span class="lineno"> 99</span> <span class="comment">// shells</span></div>
<div class="line"><a id="l00100" name="l00100"></a><span class="lineno"> 100</span>}; <span class="comment">// namespace xtp</span></div>
</div>
<div class="line"><a id="l00101" name="l00101"></a><span class="lineno"> 101</span> </div>
<div class="line"><a id="l00102" name="l00102"></a><span class="lineno"> 102</span>} <span class="comment">// namespace xtp</span></div>
</div>
<div class="line"><a id="l00103" name="l00103"></a><span class="lineno"> 103</span>} <span class="comment">// namespace votca</span></div>
<div class="line"><a id="l00104" name="l00104"></a><span class="lineno"> 104</span> </div>
<div class="line"><a id="l00105" name="l00105"></a><span class="lineno"> 105</span><span class="preprocessor">#endif </span><span class="comment">// VOTCA_XTP_ERIS_H</span></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_1ERIs_html"><div class="ttname"><a href="classvotca_1_1xtp_1_1ERIs.html">votca::xtp::ERIs</a></div><div class="ttdoc">Takes a density matrix and and an auxiliary basis set and calculates the electron repulsion integrals...</div><div class="ttdef"><b>Definition</b> <a href="#l00035">ERIs.h:35</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="ERIs_8cc_source.html#l00080">ERIs.cc:80</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1ERIs_html_a171883fe38c885ac5889ce676033efbd"><div class="ttname"><a href="classvotca_1_1xtp_1_1ERIs.html#a171883fe38c885ac5889ce676033efbd">votca::xtp::ERIs::Removedfunctions</a></div><div class="ttdeci">Index Removedfunctions() const</div><div class="ttdef"><b>Definition</b> <a href="#l00066">ERIs.h:66</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="#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="#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#l00260">libint2_calls.cc:260</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="#l00077">ERIs.h:77</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1ERIs_html_a55d43351a3c1cf5dfb943a4853ccd98e"><div class="ttname"><a href="classvotca_1_1xtp_1_1ERIs.html#a55d43351a3c1cf5dfb943a4853ccd98e">votca::xtp::ERIs::CalculateERIs_EXX_4c</a></div><div class="ttdeci">std::array< Eigen::MatrixXd, 2 > CalculateERIs_EXX_4c(const Eigen::MatrixXd &DMAT, double error) const</div><div class="ttdef"><b>Definition</b> <a href="#l00061">ERIs.h:61</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="ERIs_8cc_source.html#l00032">ERIs.cc:32</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1ERIs_html_a8fd1aa8313d4d1502f1c08a33a4bcbed"><div class="ttname"><a href="classvotca_1_1xtp_1_1ERIs.html#a8fd1aa8313d4d1502f1c08a33a4bcbed">votca::xtp::ERIs::CalculateEnergy</a></div><div class="ttdeci">static double CalculateEnergy(const Eigen::MatrixXd &DMAT, const Eigen::MatrixXd &matrix_operator)</div><div class="ttdef"><b>Definition</b> <a href="#l00068">ERIs.h:68</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1ERIs_html_a96c1aafb39301e2488b0c2de951f8f09"><div class="ttname"><a href="classvotca_1_1xtp_1_1ERIs.html#a96c1aafb39301e2488b0c2de951f8f09">votca::xtp::ERIs::Compute4c</a></div><div class="ttdeci">std::array< Eigen::MatrixXd, 2 > Compute4c(const Eigen::MatrixXd &dmat, double error) const</div><div class="ttdef"><b>Definition</b> <a href="libint2__calls_8cc_source.html#l00301">libint2_calls.cc:301</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1ERIs_html_a9aa677d7e6d5a44c45c89a29fb3b6823"><div class="ttname"><a href="classvotca_1_1xtp_1_1ERIs.html#a9aa677d7e6d5a44c45c89a29fb3b6823">votca::xtp::ERIs::CalculateERIs_EXX_3c</a></div><div class="ttdeci">std::array< Eigen::MatrixXd, 2 > CalculateERIs_EXX_3c(const Eigen::MatrixXd &occMos, const Eigen::MatrixXd &DMAT) const</div><div class="ttdef"><b>Definition</b> <a href="#l00043">ERIs.h:43</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="#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="ERIs_8cc_source.html#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="ERIs_8cc_source.html#l00027">ERIs.cc:27</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1ERIs_html_ab1f7806f1a63a68fd187e841c635d9af"><div class="ttname"><a href="classvotca_1_1xtp_1_1ERIs.html#ab1f7806f1a63a68fd187e841c635d9af">votca::xtp::ERIs::CalculateERIs_4c</a></div><div class="ttdeci">Eigen::MatrixXd CalculateERIs_4c(const Eigen::MatrixXd &DMAT, double error) const</div><div class="ttdef"><b>Definition</b> <a href="#l00056">ERIs.h:56</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="#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="ERIs_8cc_source.html#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="#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="ERIs_8cc_source.html#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="#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="#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="ERIs_8cc_source.html#l00112">ERIs.cc:112</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1TCMatrix__dft_html"><div class="ttname"><a href="classvotca_1_1xtp_1_1TCMatrix__dft.html">votca::xtp::TCMatrix_dft</a></div><div class="ttdef"><b>Definition</b> <a href="threecenter_8h_source.html#l00052">threecenter.h:52</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1TCMatrix_html_ad1d8cf79f622e7fb5682fd09db9cb814"><div class="ttname"><a href="classvotca_1_1xtp_1_1TCMatrix.html#ad1d8cf79f622e7fb5682fd09db9cb814">votca::xtp::TCMatrix::Removedfunctions</a></div><div class="ttdeci">Index Removedfunctions() const</div><div class="ttdef"><b>Definition</b> <a href="threecenter_8h_source.html#l00045">threecenter.h:45</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="athreecenter_8h_html"><div class="ttname"><a href="threecenter_8h.html">threecenter.h</a></div></div>
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