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<a href="IncrementalFockBuilder_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_INCREMENTALFOCKBUILDER_H</span></div>
<div class="line"><a id="l00022" name="l00022"></a><span class="lineno"><a class="line" href="IncrementalFockBuilder_8h.html#aa9cd5b82463e56607019d1300ca118e9"> 22</a></span><span class="preprocessor">#define VOTCA_XTP_INCREMENTALFOCKBUILDER_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="preprocessor">#include "<a class="code" href="logger_8h.html">votca/xtp/logger.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="types_8h.html">votca/tools/types.h</a>></span></div>
<div class="line"><a id="l00026" name="l00026"></a><span class="lineno"> 26</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacevotca.html">votca</a> {</div>
<div class="line"><a id="l00027" name="l00027"></a><span class="lineno"> 27</span><span class="keyword">namespace </span>xtp {</div>
<div class="line"><a id="l00028" name="l00028"></a><span class="lineno"> 28</span> </div>
<div class="line"><a id="l00029" name="l00029"></a><span class="lineno"> 29</span><span class="comment">// Small Wrapper class to build incremental fock matrix</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_1IncrementalFockBuilder.html"> 30</a></span><span class="keyword">class </span><a class="code hl_class" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html">IncrementalFockBuilder</a> {</div>
<div class="line"><a id="l00031" name="l00031"></a><span class="lineno"> 31</span> <span class="keyword">public</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_1IncrementalFockBuilder.html#a488e8f04d1b283b337489fcba3e588ff"> 32</a></span> <a class="code hl_function" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a488e8f04d1b283b337489fcba3e588ff">IncrementalFockBuilder</a>(<a class="code hl_class" href="classvotca_1_1xtp_1_1Logger.html">Logger</a>& log, <span class="keywordtype">double</span> start_threshold,</div>
<div class="line"><a id="l00033" name="l00033"></a><span class="lineno"> 33</span> <a class="code hl_typedef" href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">Index</a> fock_matrix_reset)</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_1IncrementalFockBuilder.html#a698c0ac66e1b4abbd19a535418aca5bf">log_</a>(log),</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_1IncrementalFockBuilder.html#a699a4ed359538129008d914356006df3">start_incremental_F_threshold_</a>(start_threshold),</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_1IncrementalFockBuilder.html#af8e07add1e5730bb8451a42b1580433d">fock_matrix_reset_</a>(fock_matrix_reset) {}</div>
</div>
<div class="line"><a id="l00037" name="l00037"></a><span class="lineno"> 37</span> </div>
<div class="foldopen" id="foldopen00038" data-start="{" data-end="}">
<div class="line"><a id="l00038" name="l00038"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a468ee681277f708aa68153a6edbb220f"> 38</a></span> <span class="keywordtype">void</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a468ee681277f708aa68153a6edbb220f">Configure</a>(<span class="keyword">const</span> Eigen::MatrixXd& dmat) {</div>
<div class="line"><a id="l00039" name="l00039"></a><span class="lineno"> 39</span> <a class="code hl_variable" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#abedfef3d646f4bac9903cd63ca7c4a90">Ddiff_</a> = dmat;</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_1IncrementalFockBuilder.html#ab6de605f4bf4207055feeac968adf7ff">Dlast_</a> = dmat;</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="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_1IncrementalFockBuilder.html#a76928cd91489b1010e59327585246b94"> 43</a></span> <span class="keywordtype">void</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a76928cd91489b1010e59327585246b94">Start</a>(<a class="code hl_typedef" href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">Index</a> iteration, <span class="keywordtype">double</span> DiisError) {</div>
<div class="line"><a id="l00044" name="l00044"></a><span class="lineno"> 44</span> <span class="keywordflow">if</span> (!<a class="code hl_variable" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a6aee4315a9dc9c2711b598c73263c22c">incremental_Fbuild_started_</a> &&</div>
<div class="line"><a id="l00045" name="l00045"></a><span class="lineno"> 45</span> DiisError < <a class="code hl_variable" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a699a4ed359538129008d914356006df3">start_incremental_F_threshold_</a>) {</div>
<div class="line"><a id="l00046" name="l00046"></a><span class="lineno"> 46</span> <a class="code hl_variable" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a6aee4315a9dc9c2711b598c73263c22c">incremental_Fbuild_started_</a> = <span class="keyword">true</span>;</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_1IncrementalFockBuilder.html#a460c11e78ceff0402f8707921bc65308">reset_incremental_fock_formation_</a> = <span class="keyword">false</span>;</div>
<div class="line"><a id="l00048" name="l00048"></a><span class="lineno"> 48</span> <a class="code hl_variable" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#aac3b82fbc85f2e8dfd952b6b32447b2b">last_reset_iteration_</a> = iteration - 1;</div>
<div class="line"><a id="l00049" name="l00049"></a><span class="lineno"> 49</span> <a class="code hl_variable" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a7e84f96c91dbdc0420e3d4e3dc7b081d">next_reset_threshold_</a> = DiisError / 10.0;</div>
<div class="line"><a id="l00050" name="l00050"></a><span class="lineno"> 50</span> <a class="code hl_define" href="logger_8h.html#aa4d2d0975262097f01964c7dad86afcc">XTP_LOG</a>(<a class="code hl_enumvalue" href="structvotca_1_1Log.html#a469c72e17c2d11eeb67e994f66335d43aae07bdfb1f4aa8036ab45b8e471017f6">Log::error</a>, <a class="code hl_variable" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a698c0ac66e1b4abbd19a535418aca5bf">log_</a>)</div>
<div class="line"><a id="l00051" name="l00051"></a><span class="lineno"> 51</span> << <a class="code hl_class" href="classvotca_1_1xtp_1_1TimeStamp.html">TimeStamp</a>() << <span class="stringliteral">" Using incremental 4c build from here"</span></div>
<div class="line"><a id="l00052" name="l00052"></a><span class="lineno"> 52</span> << std::flush;</div>
<div class="line"><a id="l00053" name="l00053"></a><span class="lineno"> 53</span> }</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_1IncrementalFockBuilder.html#a476de72a01121b1aac2d4bbd9430f67f"> 56</a></span> <span class="keywordtype">void</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a476de72a01121b1aac2d4bbd9430f67f">resetMatrices</a>(Eigen::MatrixXd& J, Eigen::MatrixXd& K,</div>
<div class="line"><a id="l00057" name="l00057"></a><span class="lineno"> 57</span> <span class="keyword">const</span> Eigen::MatrixXd& dmat) {</div>
<div class="line"><a id="l00058" name="l00058"></a><span class="lineno"> 58</span> <span class="keywordflow">if</span> (<a class="code hl_variable" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a460c11e78ceff0402f8707921bc65308">reset_incremental_fock_formation_</a> || !<a class="code hl_variable" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a6aee4315a9dc9c2711b598c73263c22c">incremental_Fbuild_started_</a>) {</div>
<div class="line"><a id="l00059" name="l00059"></a><span class="lineno"> 59</span> J.setZero();</div>
<div class="line"><a id="l00060" name="l00060"></a><span class="lineno"> 60</span> K.setZero();</div>
<div class="line"><a id="l00061" name="l00061"></a><span class="lineno"> 61</span> <a class="code hl_variable" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#abedfef3d646f4bac9903cd63ca7c4a90">Ddiff_</a> = dmat;</div>
<div class="line"><a id="l00062" name="l00062"></a><span class="lineno"> 62</span> }</div>
<div class="line"><a id="l00063" name="l00063"></a><span class="lineno"> 63</span> }</div>
</div>
<div class="line"><a id="l00064" name="l00064"></a><span class="lineno"> 64</span> </div>
<div class="line"><a id="l00065" name="l00065"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#aff33e737fe89d64f04e8ce0d9211b27c"> 65</a></span> <span class="keyword">const</span> Eigen::MatrixXd& <a class="code hl_function" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#aff33e737fe89d64f04e8ce0d9211b27c">getDmat_diff</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> <a class="code hl_variable" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#abedfef3d646f4bac9903cd63ca7c4a90">Ddiff_</a>; }</div>
<div class="line"><a id="l00066" name="l00066"></a><span class="lineno"> 66</span> </div>
<div class="foldopen" id="foldopen00067" data-start="{" data-end="}">
<div class="line"><a id="l00067" name="l00067"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a7ec40c6ea75c2ac264bb7919091e85a2"> 67</a></span> <span class="keywordtype">void</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a7ec40c6ea75c2ac264bb7919091e85a2">UpdateCriteria</a>(<span class="keywordtype">double</span> DiisError, <a class="code hl_typedef" href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">Index</a> Iteration) {</div>
<div class="line"><a id="l00068" name="l00068"></a><span class="lineno"> 68</span> <span class="keywordflow">if</span> (<a class="code hl_variable" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a460c11e78ceff0402f8707921bc65308">reset_incremental_fock_formation_</a> && <a class="code hl_variable" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a6aee4315a9dc9c2711b598c73263c22c">incremental_Fbuild_started_</a>) {</div>
<div class="line"><a id="l00069" name="l00069"></a><span class="lineno"> 69</span> <a class="code hl_variable" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a460c11e78ceff0402f8707921bc65308">reset_incremental_fock_formation_</a> = <span class="keyword">false</span>;</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_1IncrementalFockBuilder.html#aac3b82fbc85f2e8dfd952b6b32447b2b">last_reset_iteration_</a> = Iteration;</div>
<div class="line"><a id="l00071" name="l00071"></a><span class="lineno"> 71</span> <a class="code hl_variable" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a7e84f96c91dbdc0420e3d4e3dc7b081d">next_reset_threshold_</a> = DiisError / 10.0;</div>
<div class="line"><a id="l00072" name="l00072"></a><span class="lineno"> 72</span> <a class="code hl_define" href="logger_8h.html#aa4d2d0975262097f01964c7dad86afcc">XTP_LOG</a>(<a class="code hl_enumvalue" href="structvotca_1_1Log.html#a469c72e17c2d11eeb67e994f66335d43aae07bdfb1f4aa8036ab45b8e471017f6">Log::error</a>, <a class="code hl_variable" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a698c0ac66e1b4abbd19a535418aca5bf">log_</a>)</div>
<div class="line"><a id="l00073" name="l00073"></a><span class="lineno"> 73</span> << <a class="code hl_class" href="classvotca_1_1xtp_1_1TimeStamp.html">TimeStamp</a>() << <span class="stringliteral">" Reset incremental 4c build"</span> << std::flush;</div>
<div class="line"><a id="l00074" name="l00074"></a><span class="lineno"> 74</span> }</div>
<div class="line"><a id="l00075" name="l00075"></a><span class="lineno"> 75</span> }</div>
</div>
<div class="line"><a id="l00076" name="l00076"></a><span class="lineno"> 76</span> </div>
<div class="foldopen" id="foldopen00077" data-start="{" data-end="}">
<div class="line"><a id="l00077" name="l00077"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a273fb41a63aeb07e482123c5107ebc2f"> 77</a></span> <span class="keywordtype">void</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a273fb41a63aeb07e482123c5107ebc2f">UpdateDmats</a>(<span class="keyword">const</span> Eigen::MatrixXd& dmat, <span class="keywordtype">double</span> DiisError,</div>
<div class="line"><a id="l00078" name="l00078"></a><span class="lineno"> 78</span> <a class="code hl_typedef" href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">Index</a> Iteration) {</div>
<div class="line"><a id="l00079" name="l00079"></a><span class="lineno"> 79</span> <span class="keywordflow">if</span> (DiisError < <a class="code hl_variable" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a7e84f96c91dbdc0420e3d4e3dc7b081d">next_reset_threshold_</a> ||</div>
<div class="line"><a id="l00080" name="l00080"></a><span class="lineno"> 80</span> Iteration - <a class="code hl_variable" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#aac3b82fbc85f2e8dfd952b6b32447b2b">last_reset_iteration_</a> > <a class="code hl_variable" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#af8e07add1e5730bb8451a42b1580433d">fock_matrix_reset_</a>) {</div>
<div class="line"><a id="l00081" name="l00081"></a><span class="lineno"> 81</span> <a class="code hl_variable" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a460c11e78ceff0402f8707921bc65308">reset_incremental_fock_formation_</a> = <span class="keyword">true</span>;</div>
<div class="line"><a id="l00082" name="l00082"></a><span class="lineno"> 82</span> }</div>
<div class="line"><a id="l00083" name="l00083"></a><span class="lineno"> 83</span> <a class="code hl_variable" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#abedfef3d646f4bac9903cd63ca7c4a90">Ddiff_</a> = dmat - <a class="code hl_variable" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#ab6de605f4bf4207055feeac968adf7ff">Dlast_</a>;</div>
<div class="line"><a id="l00084" name="l00084"></a><span class="lineno"> 84</span> <a class="code hl_variable" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#ab6de605f4bf4207055feeac968adf7ff">Dlast_</a> = dmat;</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="line"><a id="l00087" name="l00087"></a><span class="lineno"> 87</span> <span class="keyword">private</span>:</div>
<div class="line"><a id="l00088" name="l00088"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a698c0ac66e1b4abbd19a535418aca5bf"> 88</a></span> <a class="code hl_class" href="classvotca_1_1xtp_1_1Logger.html">Logger</a>& <a class="code hl_variable" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a698c0ac66e1b4abbd19a535418aca5bf">log_</a>;</div>
<div class="line"><a id="l00089" name="l00089"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a699a4ed359538129008d914356006df3"> 89</a></span> <span class="keywordtype">double</span> <a class="code hl_variable" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a699a4ed359538129008d914356006df3">start_incremental_F_threshold_</a>; <span class="comment">// Diis error from which to start</span></div>
<div class="line"><a id="l00090" name="l00090"></a><span class="lineno"> 90</span> <span class="comment">// using incremental builds</span></div>
<div class="line"><a id="l00091" name="l00091"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#af8e07add1e5730bb8451a42b1580433d"> 91</a></span> <a class="code hl_typedef" href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">Index</a> <a class="code hl_variable" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#af8e07add1e5730bb8451a42b1580433d">fock_matrix_reset_</a>; <span class="comment">// After how many iterations the fock matrix should</span></div>
<div class="line"><a id="l00092" name="l00092"></a><span class="lineno"> 92</span> <span class="comment">// be reset regardless</span></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"><a class="line" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#abedfef3d646f4bac9903cd63ca7c4a90"> 94</a></span> Eigen::MatrixXd <a class="code hl_variable" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#abedfef3d646f4bac9903cd63ca7c4a90">Ddiff_</a>;</div>
<div class="line"><a id="l00095" name="l00095"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#ab6de605f4bf4207055feeac968adf7ff"> 95</a></span> Eigen::MatrixXd <a class="code hl_variable" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#ab6de605f4bf4207055feeac968adf7ff">Dlast_</a>;</div>
<div class="line"><a id="l00096" name="l00096"></a><span class="lineno"> 96</span> </div>
<div class="line"><a id="l00097" name="l00097"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a460c11e78ceff0402f8707921bc65308"> 97</a></span> <span class="keywordtype">bool</span> <a class="code hl_variable" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a460c11e78ceff0402f8707921bc65308">reset_incremental_fock_formation_</a> = <span class="keyword">false</span>;</div>
<div class="line"><a id="l00098" name="l00098"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a6aee4315a9dc9c2711b598c73263c22c"> 98</a></span> <span class="keywordtype">bool</span> <a class="code hl_variable" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a6aee4315a9dc9c2711b598c73263c22c">incremental_Fbuild_started_</a> = <span class="keyword">false</span>;</div>
<div class="line"><a id="l00099" name="l00099"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a7e84f96c91dbdc0420e3d4e3dc7b081d"> 99</a></span> <span class="keywordtype">double</span> <a class="code hl_variable" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a7e84f96c91dbdc0420e3d4e3dc7b081d">next_reset_threshold_</a> = 0.0;</div>
<div class="line"><a id="l00100" name="l00100"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#aac3b82fbc85f2e8dfd952b6b32447b2b"> 100</a></span> <a class="code hl_typedef" href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">Index</a> <a class="code hl_variable" href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#aac3b82fbc85f2e8dfd952b6b32447b2b">last_reset_iteration_</a> = 0;</div>
<div class="line"><a id="l00101" name="l00101"></a><span class="lineno"> 101</span>}; <span class="comment">// namespace xtp</span></div>
</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 xtp</span></div>
<div class="line"><a id="l00104" name="l00104"></a><span class="lineno"> 104</span>} <span class="comment">// namespace votca</span></div>
<div class="line"><a id="l00105" name="l00105"></a><span class="lineno"> 105</span> </div>
<div class="line"><a id="l00106" name="l00106"></a><span class="lineno"> 106</span><span class="preprocessor">#endif </span><span class="comment">// VOTCA_XTP_INCREMENTALFOCKBUILDER_H</span></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1IncrementalFockBuilder_html"><div class="ttname"><a href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html">votca::xtp::IncrementalFockBuilder</a></div><div class="ttdef"><b>Definition</b> <a href="#l00030">IncrementalFockBuilder.h:30</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1IncrementalFockBuilder_html_a273fb41a63aeb07e482123c5107ebc2f"><div class="ttname"><a href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a273fb41a63aeb07e482123c5107ebc2f">votca::xtp::IncrementalFockBuilder::UpdateDmats</a></div><div class="ttdeci">void UpdateDmats(const Eigen::MatrixXd &dmat, double DiisError, Index Iteration)</div><div class="ttdef"><b>Definition</b> <a href="#l00077">IncrementalFockBuilder.h:77</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1IncrementalFockBuilder_html_a460c11e78ceff0402f8707921bc65308"><div class="ttname"><a href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a460c11e78ceff0402f8707921bc65308">votca::xtp::IncrementalFockBuilder::reset_incremental_fock_formation_</a></div><div class="ttdeci">bool reset_incremental_fock_formation_</div><div class="ttdef"><b>Definition</b> <a href="#l00097">IncrementalFockBuilder.h:97</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1IncrementalFockBuilder_html_a468ee681277f708aa68153a6edbb220f"><div class="ttname"><a href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a468ee681277f708aa68153a6edbb220f">votca::xtp::IncrementalFockBuilder::Configure</a></div><div class="ttdeci">void Configure(const Eigen::MatrixXd &dmat)</div><div class="ttdef"><b>Definition</b> <a href="#l00038">IncrementalFockBuilder.h:38</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1IncrementalFockBuilder_html_a476de72a01121b1aac2d4bbd9430f67f"><div class="ttname"><a href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a476de72a01121b1aac2d4bbd9430f67f">votca::xtp::IncrementalFockBuilder::resetMatrices</a></div><div class="ttdeci">void resetMatrices(Eigen::MatrixXd &J, Eigen::MatrixXd &K, const Eigen::MatrixXd &dmat)</div><div class="ttdef"><b>Definition</b> <a href="#l00056">IncrementalFockBuilder.h:56</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1IncrementalFockBuilder_html_a488e8f04d1b283b337489fcba3e588ff"><div class="ttname"><a href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a488e8f04d1b283b337489fcba3e588ff">votca::xtp::IncrementalFockBuilder::IncrementalFockBuilder</a></div><div class="ttdeci">IncrementalFockBuilder(Logger &log, double start_threshold, Index fock_matrix_reset)</div><div class="ttdef"><b>Definition</b> <a href="#l00032">IncrementalFockBuilder.h:32</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1IncrementalFockBuilder_html_a698c0ac66e1b4abbd19a535418aca5bf"><div class="ttname"><a href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a698c0ac66e1b4abbd19a535418aca5bf">votca::xtp::IncrementalFockBuilder::log_</a></div><div class="ttdeci">Logger & log_</div><div class="ttdef"><b>Definition</b> <a href="#l00088">IncrementalFockBuilder.h:88</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1IncrementalFockBuilder_html_a699a4ed359538129008d914356006df3"><div class="ttname"><a href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a699a4ed359538129008d914356006df3">votca::xtp::IncrementalFockBuilder::start_incremental_F_threshold_</a></div><div class="ttdeci">double start_incremental_F_threshold_</div><div class="ttdef"><b>Definition</b> <a href="#l00089">IncrementalFockBuilder.h:89</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1IncrementalFockBuilder_html_a6aee4315a9dc9c2711b598c73263c22c"><div class="ttname"><a href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a6aee4315a9dc9c2711b598c73263c22c">votca::xtp::IncrementalFockBuilder::incremental_Fbuild_started_</a></div><div class="ttdeci">bool incremental_Fbuild_started_</div><div class="ttdef"><b>Definition</b> <a href="#l00098">IncrementalFockBuilder.h:98</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1IncrementalFockBuilder_html_a76928cd91489b1010e59327585246b94"><div class="ttname"><a href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a76928cd91489b1010e59327585246b94">votca::xtp::IncrementalFockBuilder::Start</a></div><div class="ttdeci">void Start(Index iteration, double DiisError)</div><div class="ttdef"><b>Definition</b> <a href="#l00043">IncrementalFockBuilder.h:43</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1IncrementalFockBuilder_html_a7e84f96c91dbdc0420e3d4e3dc7b081d"><div class="ttname"><a href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a7e84f96c91dbdc0420e3d4e3dc7b081d">votca::xtp::IncrementalFockBuilder::next_reset_threshold_</a></div><div class="ttdeci">double next_reset_threshold_</div><div class="ttdef"><b>Definition</b> <a href="#l00099">IncrementalFockBuilder.h:99</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1IncrementalFockBuilder_html_a7ec40c6ea75c2ac264bb7919091e85a2"><div class="ttname"><a href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#a7ec40c6ea75c2ac264bb7919091e85a2">votca::xtp::IncrementalFockBuilder::UpdateCriteria</a></div><div class="ttdeci">void UpdateCriteria(double DiisError, Index Iteration)</div><div class="ttdef"><b>Definition</b> <a href="#l00067">IncrementalFockBuilder.h:67</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1IncrementalFockBuilder_html_aac3b82fbc85f2e8dfd952b6b32447b2b"><div class="ttname"><a href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#aac3b82fbc85f2e8dfd952b6b32447b2b">votca::xtp::IncrementalFockBuilder::last_reset_iteration_</a></div><div class="ttdeci">Index last_reset_iteration_</div><div class="ttdef"><b>Definition</b> <a href="#l00100">IncrementalFockBuilder.h:100</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1IncrementalFockBuilder_html_ab6de605f4bf4207055feeac968adf7ff"><div class="ttname"><a href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#ab6de605f4bf4207055feeac968adf7ff">votca::xtp::IncrementalFockBuilder::Dlast_</a></div><div class="ttdeci">Eigen::MatrixXd Dlast_</div><div class="ttdef"><b>Definition</b> <a href="#l00095">IncrementalFockBuilder.h:95</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1IncrementalFockBuilder_html_abedfef3d646f4bac9903cd63ca7c4a90"><div class="ttname"><a href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#abedfef3d646f4bac9903cd63ca7c4a90">votca::xtp::IncrementalFockBuilder::Ddiff_</a></div><div class="ttdeci">Eigen::MatrixXd Ddiff_</div><div class="ttdef"><b>Definition</b> <a href="#l00094">IncrementalFockBuilder.h:94</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1IncrementalFockBuilder_html_af8e07add1e5730bb8451a42b1580433d"><div class="ttname"><a href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#af8e07add1e5730bb8451a42b1580433d">votca::xtp::IncrementalFockBuilder::fock_matrix_reset_</a></div><div class="ttdeci">Index fock_matrix_reset_</div><div class="ttdef"><b>Definition</b> <a href="#l00091">IncrementalFockBuilder.h:91</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1IncrementalFockBuilder_html_aff33e737fe89d64f04e8ce0d9211b27c"><div class="ttname"><a href="classvotca_1_1xtp_1_1IncrementalFockBuilder.html#aff33e737fe89d64f04e8ce0d9211b27c">votca::xtp::IncrementalFockBuilder::getDmat_diff</a></div><div class="ttdeci">const Eigen::MatrixXd & getDmat_diff() const</div><div class="ttdef"><b>Definition</b> <a href="#l00065">IncrementalFockBuilder.h:65</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1Logger_html"><div class="ttname"><a href="classvotca_1_1xtp_1_1Logger.html">votca::xtp::Logger</a></div><div class="ttdoc">Logger is used for thread-safe output of messages.</div><div class="ttdef"><b>Definition</b> <a href="logger_8h_source.html#l00164">logger.h:164</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1TimeStamp_html"><div class="ttname"><a href="classvotca_1_1xtp_1_1TimeStamp.html">votca::xtp::TimeStamp</a></div><div class="ttdoc">Timestamp returns the current time as a string Example: cout << TimeStamp()</div><div class="ttdef"><b>Definition</b> <a href="logger_8h_source.html#l00224">logger.h:224</a></div></div>
<div class="ttc" id="alogger_8h_html"><div class="ttname"><a href="logger_8h.html">logger.h</a></div></div>
<div class="ttc" id="alogger_8h_html_aa4d2d0975262097f01964c7dad86afcc"><div class="ttname"><a href="logger_8h.html#aa4d2d0975262097f01964c7dad86afcc">XTP_LOG</a></div><div class="ttdeci">#define XTP_LOG(level, log)</div><div class="ttdef"><b>Definition</b> <a href="logger_8h_source.html#l00040">logger.h:40</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="astructvotca_1_1Log_html_a469c72e17c2d11eeb67e994f66335d43aae07bdfb1f4aa8036ab45b8e471017f6"><div class="ttname"><a href="structvotca_1_1Log.html#a469c72e17c2d11eeb67e994f66335d43aae07bdfb1f4aa8036ab45b8e471017f6">votca::Log::error</a></div><div class="ttdeci">@ error</div><div class="ttdef"><b>Definition</b> <a href="globals_8h_source.html#l00028">globals.h:28</a></div></div>
<div class="ttc" id="atypes_8h_html"><div class="ttname"><a href="types_8h.html">types.h</a></div></div>
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