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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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<a href="ImaginaryAxisIntegration_8cc.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno"> 1</span> </div>
<div class="line"><a id="l00002" name="l00002"></a><span class="lineno"> 2</span><span class="comment">/*</span></div>
<div class="line"><a id="l00003" name="l00003"></a><span class="lineno"> 3</span><span class="comment"> * Copyright 2009-2023 The VOTCA Development Team</span></div>
<div class="line"><a id="l00004" name="l00004"></a><span class="lineno"> 4</span><span class="comment"> * (http://www.votca.org)</span></div>
<div class="line"><a id="l00005" name="l00005"></a><span class="lineno"> 5</span><span class="comment"> *</span></div>
<div class="line"><a id="l00006" name="l00006"></a><span class="lineno"> 6</span><span class="comment"> * Licensed under the Apache License, Version 2.0 (the "License")</span></div>
<div class="line"><a id="l00007" name="l00007"></a><span class="lineno"> 7</span><span class="comment"> *</span></div>
<div class="line"><a id="l00008" name="l00008"></a><span class="lineno"> 8</span><span class="comment"> * You may not use this file except in compliance with the License.</span></div>
<div class="line"><a id="l00009" name="l00009"></a><span class="lineno"> 9</span><span class="comment"> * You may obtain a copy of the License at</span></div>
<div class="line"><a id="l00010" name="l00010"></a><span class="lineno"> 10</span><span class="comment"> *</span></div>
<div class="line"><a id="l00011" name="l00011"></a><span class="lineno"> 11</span><span class="comment"> * http://www.apache.org/licenses/LICENSE-2.0</span></div>
<div class="line"><a id="l00012" name="l00012"></a><span class="lineno"> 12</span><span class="comment"> *</span></div>
<div class="line"><a id="l00013" name="l00013"></a><span class="lineno"> 13</span><span class="comment"> * Unless required by applicable law or agreed to in writing, software</span></div>
<div class="line"><a id="l00014" name="l00014"></a><span class="lineno"> 14</span><span class="comment"> * distributed under the License is distributed on an "AS IS" BASIS,</span></div>
<div class="line"><a id="l00015" name="l00015"></a><span class="lineno"> 15</span><span class="comment"> * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.</span></div>
<div class="line"><a id="l00016" name="l00016"></a><span class="lineno"> 16</span><span class="comment"> * See the License for the specific language governing permissions and</span></div>
<div class="line"><a id="l00017" name="l00017"></a><span class="lineno"> 17</span><span class="comment"> * limitations under the License.</span></div>
<div class="line"><a id="l00018" name="l00018"></a><span class="lineno"> 18</span><span class="comment"> *</span></div>
<div class="line"><a id="l00019" name="l00019"></a><span class="lineno"> 19</span><span class="comment"> */</span></div>
<div class="line"><a id="l00020" name="l00020"></a><span class="lineno"> 20</span> </div>
<div class="line"><a id="l00021" name="l00021"></a><span class="lineno"> 21</span><span class="preprocessor">#include <<a class="code" href="constants_8h.html">votca/tools/constants.h</a>></span></div>
<div class="line"><a id="l00022" name="l00022"></a><span class="lineno"> 22</span> </div>
<div class="line"><a id="l00023" name="l00023"></a><span class="lineno"> 23</span><span class="preprocessor">#include "<a class="code" href="ImaginaryAxisIntegration_8h.html">votca/xtp/ImaginaryAxisIntegration.h</a>"</span></div>
<div class="line"><a id="l00024" name="l00024"></a><span class="lineno"> 24</span><span class="preprocessor">#include "<a class="code" href="quadrature__factory_8h.html">votca/xtp/quadrature_factory.h</a>"</span></div>
<div class="line"><a id="l00025" name="l00025"></a><span class="lineno"> 25</span><span class="preprocessor">#include "<a class="code" href="threecenter_8h.html">votca/xtp/threecenter.h</a>"</span></div>
<div class="line"><a id="l00026" name="l00026"></a><span class="lineno"> 26</span> </div>
<div class="line"><a id="l00027" name="l00027"></a><span class="lineno"> 27</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacevotca.html">votca</a> {</div>
<div class="line"><a id="l00028" name="l00028"></a><span class="lineno"> 28</span><span class="keyword">namespace </span>xtp {</div>
<div class="line"><a id="l00029" name="l00029"></a><span class="lineno"> 29</span> </div>
<div class="foldopen" id="foldopen00030" data-start="{" data-end="}">
<div class="line"><a id="l00030" name="l00030"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a6ee2fd37647e09688c22f860096ad104"> 30</a></span><a class="code hl_function" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a6ee2fd37647e09688c22f860096ad104">ImaginaryAxisIntegration::ImaginaryAxisIntegration</a>(</div>
<div class="line"><a id="l00031" name="l00031"></a><span class="lineno"> 31</span> <span class="keyword">const</span> Eigen::VectorXd& energies, <span class="keyword">const</span> <a class="code hl_class" href="classvotca_1_1xtp_1_1TCMatrix__gwbse.html">TCMatrix_gwbse</a>& Mmn)</div>
<div class="line"><a id="l00032" name="l00032"></a><span class="lineno"> 32</span> : energies_(energies), Mmn_(Mmn) {}</div>
</div>
<div class="line"><a id="l00033" name="l00033"></a><span class="lineno"> 33</span> </div>
<div class="foldopen" id="foldopen00034" data-start="{" data-end="}">
<div class="line"><a id="l00034" name="l00034"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a84a91bd7e3201ddfba64852facf7f367"> 34</a></span><span class="keywordtype">void</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a84a91bd7e3201ddfba64852facf7f367">ImaginaryAxisIntegration::configure</a>(</div>
<div class="line"><a id="l00035" name="l00035"></a><span class="lineno"> 35</span> <a class="code hl_struct" href="structvotca_1_1xtp_1_1ImaginaryAxisIntegration_1_1options.html">options</a> opt, <span class="keyword">const</span> <a class="code hl_class" href="classvotca_1_1xtp_1_1RPA.html">RPA</a>& rpa, <span class="keyword">const</span> Eigen::MatrixXd& kDielMxInv_zero) {</div>
<div class="line"><a id="l00036" name="l00036"></a><span class="lineno"> 36</span> <a class="code hl_variable" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a016e8c8c269455e5dc347fe8db5a87a9">opt_</a> = opt;</div>
<div class="line"><a id="l00037" name="l00037"></a><span class="lineno"> 37</span> <a class="code hl_variable" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#ad5f3e351a49256c95c415c93ee4de098">gq_</a> = <a class="code hl_class" href="classvotca_1_1xtp_1_1QuadratureFactory.html">QuadratureFactory</a>().<a class="code hl_function" href="classvotca_1_1tools_1_1ObjectFactory.html#aa3e5dd58301ff51d3318fe9dabc29d2e">Create</a>(<a class="code hl_variable" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a016e8c8c269455e5dc347fe8db5a87a9">opt_</a>.<a class="code hl_variable" href="structvotca_1_1xtp_1_1ImaginaryAxisIntegration_1_1options.html#ad68b7d12b05969c81fbab33b6ecfc1ef">quadrature_scheme</a>);</div>
<div class="line"><a id="l00038" name="l00038"></a><span class="lineno"> 38</span> <a class="code hl_variable" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#ad5f3e351a49256c95c415c93ee4de098">gq_</a>->configure(<a class="code hl_variable" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a016e8c8c269455e5dc347fe8db5a87a9">opt_</a>.<a class="code hl_variable" href="structvotca_1_1xtp_1_1ImaginaryAxisIntegration_1_1options.html#a8c1f0558fbf34488bd81d47e1dfd7a4f">order</a>);</div>
<div class="line"><a id="l00039" name="l00039"></a><span class="lineno"> 39</span> </div>
<div class="line"><a id="l00040" name="l00040"></a><span class="lineno"> 40</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a30f542a2500d3821c1298f78e8ab98c8">CalcDielInvVector</a>(rpa, kDielMxInv_zero);</div>
<div class="line"><a id="l00041" name="l00041"></a><span class="lineno"> 41</span>}</div>
</div>
<div class="line"><a id="l00042" name="l00042"></a><span class="lineno"> 42</span> </div>
<div class="line"><a id="l00043" name="l00043"></a><span class="lineno"> 43</span><span class="comment">// This function calculates and stores inverses of the microscopic dielectric</span></div>
<div class="line"><a id="l00044" name="l00044"></a><span class="lineno"> 44</span><span class="comment">// matrix in a matrix vector</span></div>
<div class="foldopen" id="foldopen00045" data-start="{" data-end="}">
<div class="line"><a id="l00045" name="l00045"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a30f542a2500d3821c1298f78e8ab98c8"> 45</a></span><span class="keywordtype">void</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a30f542a2500d3821c1298f78e8ab98c8">ImaginaryAxisIntegration::CalcDielInvVector</a>(</div>
<div class="line"><a id="l00046" name="l00046"></a><span class="lineno"> 46</span> <span class="keyword">const</span> <a class="code hl_class" href="classvotca_1_1xtp_1_1RPA.html">RPA</a>& rpa, <span class="keyword">const</span> Eigen::MatrixXd& kDielMxInv_zero) {</div>
<div class="line"><a id="l00047" name="l00047"></a><span class="lineno"> 47</span> <a class="code hl_variable" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a58257be8db53efa5bdca32145416b7b6">dielinv_matrices_r_</a>.resize(<a class="code hl_variable" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#ad5f3e351a49256c95c415c93ee4de098">gq_</a>->Order());</div>
<div class="line"><a id="l00048" name="l00048"></a><span class="lineno"> 48</span> </div>
<div class="line"><a id="l00049" name="l00049"></a><span class="lineno"> 49</span> <span class="keywordflow">for</span> (<a class="code hl_typedef" href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">Index</a> j = 0; j < <a class="code hl_variable" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#ad5f3e351a49256c95c415c93ee4de098">gq_</a>->Order(); j++) {</div>
<div class="line"><a id="l00050" name="l00050"></a><span class="lineno"> 50</span> <span class="keywordtype">double</span> newpoint = <a class="code hl_variable" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#ad5f3e351a49256c95c415c93ee4de098">gq_</a>->ScaledPoint(j);</div>
<div class="line"><a id="l00051" name="l00051"></a><span class="lineno"> 51</span> Eigen::MatrixXd eps_inv_j = rpa.<a class="code hl_function" href="classvotca_1_1xtp_1_1RPA.html#a179c0826076fa8f14987e3b19a7a3ead">calculate_epsilon_i</a>(newpoint).inverse();</div>
<div class="line"><a id="l00052" name="l00052"></a><span class="lineno"> 52</span> eps_inv_j.diagonal().array() -= 1.0;</div>
<div class="line"><a id="l00053" name="l00053"></a><span class="lineno"> 53</span> <a class="code hl_variable" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a58257be8db53efa5bdca32145416b7b6">dielinv_matrices_r_</a>[j] =</div>
<div class="line"><a id="l00054" name="l00054"></a><span class="lineno"> 54</span> -eps_inv_j +</div>
<div class="line"><a id="l00055" name="l00055"></a><span class="lineno"> 55</span> kDielMxInv_zero * std::exp(-std::pow(<a class="code hl_variable" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a016e8c8c269455e5dc347fe8db5a87a9">opt_</a>.<a class="code hl_variable" href="structvotca_1_1xtp_1_1ImaginaryAxisIntegration_1_1options.html#a7f991f259101bb864ef0be7ee132c317">alpha</a> * newpoint, 2));</div>
<div class="line"><a id="l00056" name="l00056"></a><span class="lineno"> 56</span> }</div>
<div class="line"><a id="l00057" name="l00057"></a><span class="lineno"> 57</span>}</div>
</div>
<div class="line"><a id="l00058" name="l00058"></a><span class="lineno"> 58</span> </div>
<div class="foldopen" id="foldopen00059" data-start="{" data-end="};">
<div class="line"><a id="l00059" name="l00059"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1FunctionEvaluation.html"> 59</a></span><span class="keyword">class </span><a class="code hl_class" href="classvotca_1_1xtp_1_1FunctionEvaluation.html">FunctionEvaluation</a> {</div>
<div class="line"><a id="l00060" name="l00060"></a><span class="lineno"> 60</span> <span class="keyword">public</span>:</div>
<div class="foldopen" id="foldopen00061" data-start="{" data-end="}">
<div class="line"><a id="l00061" name="l00061"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1FunctionEvaluation.html#a3d062f8fddac50a46a31227dab7710c8"> 61</a></span> <a class="code hl_function" href="classvotca_1_1xtp_1_1FunctionEvaluation.html#a3d062f8fddac50a46a31227dab7710c8">FunctionEvaluation</a>(<span class="keyword">const</span> Eigen::MatrixXd& Imx, <span class="keyword">const</span> Eigen::ArrayXcd& DeltaE,</div>
<div class="line"><a id="l00062" name="l00062"></a><span class="lineno"> 62</span> <span class="keyword">const</span> std::vector<Eigen::MatrixXd>& dielinv_matrices_r)</div>
<div class="line"><a id="l00063" name="l00063"></a><span class="lineno"> 63</span> : <a class="code hl_variable" href="classvotca_1_1xtp_1_1FunctionEvaluation.html#a7cc3e056607132ce96633dcfe6cf6edd">Imx_</a>(Imx), <a class="code hl_variable" href="classvotca_1_1xtp_1_1FunctionEvaluation.html#afbdadaf5cc9c238855f3edaba754c90c">DeltaE_</a>(DeltaE), <a class="code hl_variable" href="classvotca_1_1xtp_1_1FunctionEvaluation.html#a0eb0ace830be30e2debea1852094c914">dielinv_matrices_r_</a>(dielinv_matrices_r){};</div>
</div>
<div class="line"><a id="l00064" name="l00064"></a><span class="lineno"> 64</span> </div>
<div class="foldopen" id="foldopen00065" data-start="{" data-end="}">
<div class="line"><a id="l00065" name="l00065"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1FunctionEvaluation.html#a330fcfe76f13126f3d9cebbcf25bda2d"> 65</a></span> <span class="keywordtype">double</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1FunctionEvaluation.html#a330fcfe76f13126f3d9cebbcf25bda2d">operator()</a>(<a class="code hl_typedef" href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">Index</a> j, <span class="keywordtype">double</span> point, <span class="keywordtype">bool</span> symmetry)<span class="keyword"> const </span>{</div>
<div class="line"><a id="l00066" name="l00066"></a><span class="lineno"> 66</span> Eigen::VectorXcd denominator;</div>
<div class="line"><a id="l00067" name="l00067"></a><span class="lineno"> 67</span> <span class="keyword">const</span> std::complex<double> cpoint(0.0, point);</div>
<div class="line"><a id="l00068" name="l00068"></a><span class="lineno"> 68</span> <span class="keywordflow">if</span> (symmetry) {</div>
<div class="line"><a id="l00069" name="l00069"></a><span class="lineno"> 69</span> denominator =</div>
<div class="line"><a id="l00070" name="l00070"></a><span class="lineno"> 70</span> (<a class="code hl_variable" href="classvotca_1_1xtp_1_1FunctionEvaluation.html#afbdadaf5cc9c238855f3edaba754c90c">DeltaE_</a> + cpoint).cwiseInverse() + (<a class="code hl_variable" href="classvotca_1_1xtp_1_1FunctionEvaluation.html#afbdadaf5cc9c238855f3edaba754c90c">DeltaE_</a> - cpoint).cwiseInverse();</div>
<div class="line"><a id="l00071" name="l00071"></a><span class="lineno"> 71</span> } <span class="keywordflow">else</span> {</div>
<div class="line"><a id="l00072" name="l00072"></a><span class="lineno"> 72</span> denominator = (<a class="code hl_variable" href="classvotca_1_1xtp_1_1FunctionEvaluation.html#afbdadaf5cc9c238855f3edaba754c90c">DeltaE_</a> + cpoint).cwiseInverse();</div>
<div class="line"><a id="l00073" name="l00073"></a><span class="lineno"> 73</span> }</div>
<div class="line"><a id="l00074" name="l00074"></a><span class="lineno"> 74</span> <span class="keywordflow">return</span> 0.5 / <a class="code hl_variable" href="namespacevotca_1_1tools_1_1conv.html#acbc22b7fb68de3030af91a60c0afe648">tools::conv::Pi</a> *</div>
<div class="line"><a id="l00075" name="l00075"></a><span class="lineno"> 75</span> ((<a class="code hl_variable" href="classvotca_1_1xtp_1_1FunctionEvaluation.html#a7cc3e056607132ce96633dcfe6cf6edd">Imx_</a> * (<a class="code hl_variable" href="classvotca_1_1xtp_1_1FunctionEvaluation.html#a0eb0ace830be30e2debea1852094c914">dielinv_matrices_r_</a>[j].conjugate()))</div>
<div class="line"><a id="l00076" name="l00076"></a><span class="lineno"> 76</span> .cwiseProduct(denominator.asDiagonal() * <a class="code hl_variable" href="classvotca_1_1xtp_1_1FunctionEvaluation.html#a7cc3e056607132ce96633dcfe6cf6edd">Imx_</a>))</div>
<div class="line"><a id="l00077" name="l00077"></a><span class="lineno"> 77</span> .sum()</div>
<div class="line"><a id="l00078" name="l00078"></a><span class="lineno"> 78</span> .real();</div>
<div class="line"><a id="l00079" name="l00079"></a><span class="lineno"> 79</span> }</div>
</div>
<div class="line"><a id="l00080" name="l00080"></a><span class="lineno"> 80</span> </div>
<div class="line"><a id="l00081" name="l00081"></a><span class="lineno"> 81</span> <span class="keyword">private</span>:</div>
<div class="line"><a id="l00082" name="l00082"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1FunctionEvaluation.html#a7cc3e056607132ce96633dcfe6cf6edd"> 82</a></span> <span class="keyword">const</span> Eigen::MatrixXd& <a class="code hl_variable" href="classvotca_1_1xtp_1_1FunctionEvaluation.html#a7cc3e056607132ce96633dcfe6cf6edd">Imx_</a>;</div>
<div class="line"><a id="l00083" name="l00083"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1FunctionEvaluation.html#afbdadaf5cc9c238855f3edaba754c90c"> 83</a></span> <span class="keyword">const</span> Eigen::ArrayXcd& <a class="code hl_variable" href="classvotca_1_1xtp_1_1FunctionEvaluation.html#afbdadaf5cc9c238855f3edaba754c90c">DeltaE_</a>;</div>
<div class="line"><a id="l00084" name="l00084"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1FunctionEvaluation.html#a0eb0ace830be30e2debea1852094c914"> 84</a></span> <span class="keyword">const</span> std::vector<Eigen::MatrixXd>& <a class="code hl_variable" href="classvotca_1_1xtp_1_1FunctionEvaluation.html#a0eb0ace830be30e2debea1852094c914">dielinv_matrices_r_</a>;</div>
<div class="line"><a id="l00085" name="l00085"></a><span class="lineno"> 85</span>};</div>
</div>
<div class="line"><a id="l00086" name="l00086"></a><span class="lineno"> 86</span> </div>
<div class="foldopen" id="foldopen00087" data-start="{" data-end="}">
<div class="line"><a id="l00087" name="l00087"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a229586aceae8f12e5496125c1eae4895"> 87</a></span><span class="keywordtype">double</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a229586aceae8f12e5496125c1eae4895">ImaginaryAxisIntegration::SigmaGQDiag</a>(<span class="keywordtype">double</span> frequency, <a class="code hl_typedef" href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">Index</a> gw_level,</div>
<div class="line"><a id="l00088" name="l00088"></a><span class="lineno"> 88</span> <span class="keywordtype">double</span> eta)<span class="keyword"> const </span>{</div>
<div class="line"><a id="l00089" name="l00089"></a><span class="lineno"> 89</span> <a class="code hl_typedef" href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">Index</a> lumo = <a class="code hl_variable" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a016e8c8c269455e5dc347fe8db5a87a9">opt_</a>.<a class="code hl_variable" href="structvotca_1_1xtp_1_1ImaginaryAxisIntegration_1_1options.html#afa2b70b0f97c89c11ea254836e561b7d">homo</a> + 1;</div>
<div class="line"><a id="l00090" name="l00090"></a><span class="lineno"> 90</span> <span class="keyword">const</span> <a class="code hl_typedef" href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">Index</a> occ = lumo - <a class="code hl_variable" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a016e8c8c269455e5dc347fe8db5a87a9">opt_</a>.<a class="code hl_variable" href="structvotca_1_1xtp_1_1ImaginaryAxisIntegration_1_1options.html#a2b21c3ac0f1c7b6e325a81e55eb9ea6d">rpamin</a>;</div>
<div class="line"><a id="l00091" name="l00091"></a><span class="lineno"> 91</span> <span class="keyword">const</span> <a class="code hl_typedef" href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">Index</a> unocc = <a class="code hl_variable" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a016e8c8c269455e5dc347fe8db5a87a9">opt_</a>.<a class="code hl_variable" href="structvotca_1_1xtp_1_1ImaginaryAxisIntegration_1_1options.html#aeb286a2a82d0b9ae06ad6e84e38a96c6">rpamax</a> - <a class="code hl_variable" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a016e8c8c269455e5dc347fe8db5a87a9">opt_</a>.<a class="code hl_variable" href="structvotca_1_1xtp_1_1ImaginaryAxisIntegration_1_1options.html#afa2b70b0f97c89c11ea254836e561b7d">homo</a>;</div>
<div class="line"><a id="l00092" name="l00092"></a><span class="lineno"> 92</span> <a class="code hl_typedef" href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">Index</a> gw_level_offset = gw_level + <a class="code hl_variable" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a016e8c8c269455e5dc347fe8db5a87a9">opt_</a>.<a class="code hl_variable" href="structvotca_1_1xtp_1_1ImaginaryAxisIntegration_1_1options.html#a4197fb7ca2c7eabbd0950138cf4eb545">qpmin</a> - <a class="code hl_variable" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a016e8c8c269455e5dc347fe8db5a87a9">opt_</a>.<a class="code hl_variable" href="structvotca_1_1xtp_1_1ImaginaryAxisIntegration_1_1options.html#a2b21c3ac0f1c7b6e325a81e55eb9ea6d">rpamin</a>;</div>
<div class="line"><a id="l00093" name="l00093"></a><span class="lineno"> 93</span> <span class="keyword">const</span> Eigen::MatrixXd& Imx = <a class="code hl_variable" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#ad453825d61b12d90ce1a754683fcbcdb">Mmn_</a>[gw_level_offset];</div>
<div class="line"><a id="l00094" name="l00094"></a><span class="lineno"> 94</span> Eigen::ArrayXcd DeltaE = frequency - <a class="code hl_variable" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a2aa4c91cd12f961e49e45635922aeede">energies_</a>.array();</div>
<div class="line"><a id="l00095" name="l00095"></a><span class="lineno"> 95</span> DeltaE.imag().head(occ) = eta;</div>
<div class="line"><a id="l00096" name="l00096"></a><span class="lineno"> 96</span> DeltaE.imag().tail(unocc) = -eta;</div>
<div class="line"><a id="l00097" name="l00097"></a><span class="lineno"> 97</span> <a class="code hl_class" href="classvotca_1_1xtp_1_1FunctionEvaluation.html">FunctionEvaluation</a> f(Imx, DeltaE, <a class="code hl_variable" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a58257be8db53efa5bdca32145416b7b6">dielinv_matrices_r_</a>);</div>
<div class="line"><a id="l00098" name="l00098"></a><span class="lineno"> 98</span> <span class="keywordflow">return</span> <a class="code hl_variable" href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#ad5f3e351a49256c95c415c93ee4de098">gq_</a>->Integrate(f);</div>
<div class="line"><a id="l00099" name="l00099"></a><span class="lineno"> 99</span>}</div>
</div>
<div class="line"><a id="l00100" name="l00100"></a><span class="lineno"> 100</span> </div>
<div class="line"><a id="l00101" name="l00101"></a><span class="lineno"> 101</span>} <span class="comment">// namespace xtp</span></div>
<div class="line"><a id="l00102" name="l00102"></a><span class="lineno"> 102</span> </div>
<div class="line"><a id="l00103" name="l00103"></a><span class="lineno"> 103</span>} <span class="comment">// namespace votca</span></div>
<div class="ttc" id="aImaginaryAxisIntegration_8h_html"><div class="ttname"><a href="ImaginaryAxisIntegration_8h.html">ImaginaryAxisIntegration.h</a></div></div>
<div class="ttc" id="aclassvotca_1_1tools_1_1ObjectFactory_html_aa3e5dd58301ff51d3318fe9dabc29d2e"><div class="ttname"><a href="classvotca_1_1tools_1_1ObjectFactory.html#aa3e5dd58301ff51d3318fe9dabc29d2e">votca::tools::ObjectFactory::Create</a></div><div class="ttdeci">virtual std::unique_ptr< T > Create(const key_t &key, args_t &&...arguments)</div><div class="ttdef"><b>Definition</b> <a href="objectfactory_8h_source.html#l00102">objectfactory.h:102</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1FunctionEvaluation_html"><div class="ttname"><a href="classvotca_1_1xtp_1_1FunctionEvaluation.html">votca::xtp::FunctionEvaluation</a></div><div class="ttdef"><b>Definition</b> <a href="#l00059">ImaginaryAxisIntegration.cc:59</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1FunctionEvaluation_html_a0eb0ace830be30e2debea1852094c914"><div class="ttname"><a href="classvotca_1_1xtp_1_1FunctionEvaluation.html#a0eb0ace830be30e2debea1852094c914">votca::xtp::FunctionEvaluation::dielinv_matrices_r_</a></div><div class="ttdeci">const std::vector< Eigen::MatrixXd > & dielinv_matrices_r_</div><div class="ttdef"><b>Definition</b> <a href="#l00084">ImaginaryAxisIntegration.cc:84</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1FunctionEvaluation_html_a330fcfe76f13126f3d9cebbcf25bda2d"><div class="ttname"><a href="classvotca_1_1xtp_1_1FunctionEvaluation.html#a330fcfe76f13126f3d9cebbcf25bda2d">votca::xtp::FunctionEvaluation::operator()</a></div><div class="ttdeci">double operator()(Index j, double point, bool symmetry) const</div><div class="ttdef"><b>Definition</b> <a href="#l00065">ImaginaryAxisIntegration.cc:65</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1FunctionEvaluation_html_a3d062f8fddac50a46a31227dab7710c8"><div class="ttname"><a href="classvotca_1_1xtp_1_1FunctionEvaluation.html#a3d062f8fddac50a46a31227dab7710c8">votca::xtp::FunctionEvaluation::FunctionEvaluation</a></div><div class="ttdeci">FunctionEvaluation(const Eigen::MatrixXd &Imx, const Eigen::ArrayXcd &DeltaE, const std::vector< Eigen::MatrixXd > &dielinv_matrices_r)</div><div class="ttdef"><b>Definition</b> <a href="#l00061">ImaginaryAxisIntegration.cc:61</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1FunctionEvaluation_html_a7cc3e056607132ce96633dcfe6cf6edd"><div class="ttname"><a href="classvotca_1_1xtp_1_1FunctionEvaluation.html#a7cc3e056607132ce96633dcfe6cf6edd">votca::xtp::FunctionEvaluation::Imx_</a></div><div class="ttdeci">const Eigen::MatrixXd & Imx_</div><div class="ttdef"><b>Definition</b> <a href="#l00082">ImaginaryAxisIntegration.cc:82</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1FunctionEvaluation_html_afbdadaf5cc9c238855f3edaba754c90c"><div class="ttname"><a href="classvotca_1_1xtp_1_1FunctionEvaluation.html#afbdadaf5cc9c238855f3edaba754c90c">votca::xtp::FunctionEvaluation::DeltaE_</a></div><div class="ttdeci">const Eigen::ArrayXcd & DeltaE_</div><div class="ttdef"><b>Definition</b> <a href="#l00083">ImaginaryAxisIntegration.cc:83</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1ImaginaryAxisIntegration_html_a016e8c8c269455e5dc347fe8db5a87a9"><div class="ttname"><a href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a016e8c8c269455e5dc347fe8db5a87a9">votca::xtp::ImaginaryAxisIntegration::opt_</a></div><div class="ttdeci">options opt_</div><div class="ttdef"><b>Definition</b> <a href="ImaginaryAxisIntegration_8h_source.html#l00056">ImaginaryAxisIntegration.h:56</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1ImaginaryAxisIntegration_html_a229586aceae8f12e5496125c1eae4895"><div class="ttname"><a href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a229586aceae8f12e5496125c1eae4895">votca::xtp::ImaginaryAxisIntegration::SigmaGQDiag</a></div><div class="ttdeci">double SigmaGQDiag(double frequency, Index gw_level, double eta) const</div><div class="ttdef"><b>Definition</b> <a href="#l00087">ImaginaryAxisIntegration.cc:87</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1ImaginaryAxisIntegration_html_a2aa4c91cd12f961e49e45635922aeede"><div class="ttname"><a href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a2aa4c91cd12f961e49e45635922aeede">votca::xtp::ImaginaryAxisIntegration::energies_</a></div><div class="ttdeci">const Eigen::VectorXd & energies_</div><div class="ttdef"><b>Definition</b> <a href="ImaginaryAxisIntegration_8h_source.html#l00064">ImaginaryAxisIntegration.h:64</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1ImaginaryAxisIntegration_html_a30f542a2500d3821c1298f78e8ab98c8"><div class="ttname"><a href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a30f542a2500d3821c1298f78e8ab98c8">votca::xtp::ImaginaryAxisIntegration::CalcDielInvVector</a></div><div class="ttdeci">void CalcDielInvVector(const RPA &rpa, const Eigen::MatrixXd &kDielMxInv_zero)</div><div class="ttdef"><b>Definition</b> <a href="#l00045">ImaginaryAxisIntegration.cc:45</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1ImaginaryAxisIntegration_html_a58257be8db53efa5bdca32145416b7b6"><div class="ttname"><a href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a58257be8db53efa5bdca32145416b7b6">votca::xtp::ImaginaryAxisIntegration::dielinv_matrices_r_</a></div><div class="ttdeci">std::vector< Eigen::MatrixXd > dielinv_matrices_r_</div><div class="ttdef"><b>Definition</b> <a href="ImaginaryAxisIntegration_8h_source.html#l00065">ImaginaryAxisIntegration.h:65</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1ImaginaryAxisIntegration_html_a6ee2fd37647e09688c22f860096ad104"><div class="ttname"><a href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a6ee2fd37647e09688c22f860096ad104">votca::xtp::ImaginaryAxisIntegration::ImaginaryAxisIntegration</a></div><div class="ttdeci">ImaginaryAxisIntegration(const Eigen::VectorXd &energies, const TCMatrix_gwbse &Mmn)</div><div class="ttdef"><b>Definition</b> <a href="#l00030">ImaginaryAxisIntegration.cc:30</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1ImaginaryAxisIntegration_html_a84a91bd7e3201ddfba64852facf7f367"><div class="ttname"><a href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#a84a91bd7e3201ddfba64852facf7f367">votca::xtp::ImaginaryAxisIntegration::configure</a></div><div class="ttdeci">void configure(options opt, const RPA &rpa, const Eigen::MatrixXd &kDielMxInv_zero)</div><div class="ttdef"><b>Definition</b> <a href="#l00034">ImaginaryAxisIntegration.cc:34</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1ImaginaryAxisIntegration_html_ad453825d61b12d90ce1a754683fcbcdb"><div class="ttname"><a href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#ad453825d61b12d90ce1a754683fcbcdb">votca::xtp::ImaginaryAxisIntegration::Mmn_</a></div><div class="ttdeci">const TCMatrix_gwbse & Mmn_</div><div class="ttdef"><b>Definition</b> <a href="ImaginaryAxisIntegration_8h_source.html#l00066">ImaginaryAxisIntegration.h:66</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1ImaginaryAxisIntegration_html_ad5f3e351a49256c95c415c93ee4de098"><div class="ttname"><a href="classvotca_1_1xtp_1_1ImaginaryAxisIntegration.html#ad5f3e351a49256c95c415c93ee4de098">votca::xtp::ImaginaryAxisIntegration::gq_</a></div><div class="ttdeci">std::unique_ptr< GaussianQuadratureBase > gq_</div><div class="ttdef"><b>Definition</b> <a href="ImaginaryAxisIntegration_8h_source.html#l00058">ImaginaryAxisIntegration.h:58</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1QuadratureFactory_html"><div class="ttname"><a href="classvotca_1_1xtp_1_1QuadratureFactory.html">votca::xtp::QuadratureFactory</a></div><div class="ttdef"><b>Definition</b> <a href="quadrature__factory_8h_source.html#l00036">quadrature_factory.h:37</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1RPA_html"><div class="ttname"><a href="classvotca_1_1xtp_1_1RPA.html">votca::xtp::RPA</a></div><div class="ttdef"><b>Definition</b> <a href="rpa_8h_source.html#l00035">rpa.h:35</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1RPA_html_a179c0826076fa8f14987e3b19a7a3ead"><div class="ttname"><a href="classvotca_1_1xtp_1_1RPA.html#a179c0826076fa8f14987e3b19a7a3ead">votca::xtp::RPA::calculate_epsilon_i</a></div><div class="ttdeci">Eigen::MatrixXd calculate_epsilon_i(double frequency) const</div><div class="ttdef"><b>Definition</b> <a href="rpa_8h_source.html#l00047">rpa.h:47</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1TCMatrix__gwbse_html"><div class="ttname"><a href="classvotca_1_1xtp_1_1TCMatrix__gwbse.html">votca::xtp::TCMatrix_gwbse</a></div><div class="ttdef"><b>Definition</b> <a href="threecenter_8h_source.html#l00069">threecenter.h:69</a></div></div>
<div class="ttc" id="aconstants_8h_html"><div class="ttname"><a href="constants_8h.html">constants.h</a></div></div>
<div class="ttc" id="anamespacevotca_1_1tools_1_1conv_html_acbc22b7fb68de3030af91a60c0afe648"><div class="ttname"><a href="namespacevotca_1_1tools_1_1conv.html#acbc22b7fb68de3030af91a60c0afe648">votca::tools::conv::Pi</a></div><div class="ttdeci">const double Pi</div><div class="ttdef"><b>Definition</b> <a href="constants_8h_source.html#l00036">constants.h:36</a></div></div>
<div class="ttc" id="anamespacevotca_html"><div class="ttname"><a href="namespacevotca.html">votca</a></div><div class="ttdoc">base class for all analysis tools</div><div class="ttdef"><b>Definition</b> <a href="basebead_8h_source.html#l00033">basebead.h:33</a></div></div>
<div class="ttc" id="anamespacevotca_html_a947412fbe82041cb9f5ec8dfd56d67b1"><div class="ttname"><a href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">votca::Index</a></div><div class="ttdeci">Eigen::Index Index</div><div class="ttdef"><b>Definition</b> <a href="types_8h_source.html#l00026">types.h:26</a></div></div>
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