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ERIs_8cc_source.html
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<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>
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