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Localisation__filter_8cc_source.html
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<a href="Localisation__filter_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="populationanalysis_8h.html">votca/xtp/populationanalysis.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="comment">// Local private VOTCA includes</span></div>
<div class="line"><a id="l00024" name="l00024"></a><span class="lineno"> 24</span><span class="preprocessor">#include "<a class="code" href="Localisation__filter_8h.html">Localisation_filter.h</a>"</span></div>
<div class="line"><a id="l00025" name="l00025"></a><span class="lineno"> 25</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="foldopen" id="foldopen00029" data-start="{" data-end="}">
<div class="line"><a id="l00029" name="l00029"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1Localisation__filter.html#ad65a2ebdaa81c31d46da8e3826911e6a"> 29</a></span><span class="keywordtype">void</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1Localisation__filter.html#ad65a2ebdaa81c31d46da8e3826911e6a">Localisation_filter::Initialize</a>(<span class="keyword">const</span> <a class="code hl_class" href="classvotca_1_1tools_1_1Property.html">tools::Property</a>& options) {</div>
<div class="line"><a id="l00030" name="l00030"></a><span class="lineno"> 30</span> std::string indices = options.<a class="code hl_function" href="classvotca_1_1tools_1_1Property.html#a3d52d754eeba7f6964ff442e4b9a592d">get</a>(<span class="stringliteral">"fragment"</span>).<a class="code hl_function" href="classvotca_1_1tools_1_1Property.html#a67406d5b069305b305c24eb6bfcf17c9">as</a><std::string>();</div>
<div class="line"><a id="l00031" name="l00031"></a><span class="lineno"> 31</span> <a class="code hl_variable" href="classvotca_1_1xtp_1_1Localisation__filter.html#a09251c3391ab55ec9698552ca3d136ff">fragment_</a> = <a class="code hl_class" href="classvotca_1_1xtp_1_1QMFragment.html">QMFragment<double></a>(0, indices);</div>
<div class="line"><a id="l00032" name="l00032"></a><span class="lineno"> 32</span> <a class="code hl_variable" href="classvotca_1_1xtp_1_1Localisation__filter.html#a09251c3391ab55ec9698552ca3d136ff">fragment_</a>.<a class="code hl_function" href="classvotca_1_1xtp_1_1QMFragment.html#ab6778fb2c5ff9ce18ade19b8d2c984ea">value</a>() = options.<a class="code hl_function" href="classvotca_1_1tools_1_1Property.html#a3d52d754eeba7f6964ff442e4b9a592d">get</a>(<span class="stringliteral">"threshold"</span>).<a class="code hl_function" href="classvotca_1_1tools_1_1Property.html#a67406d5b069305b305c24eb6bfcf17c9">as</a><<span class="keywordtype">double</span>>();</div>
<div class="line"><a id="l00033" name="l00033"></a><span class="lineno"> 33</span>}</div>
</div>
<div class="line"><a id="l00034" name="l00034"></a><span class="lineno"> 34</span> </div>
<div class="foldopen" id="foldopen00035" data-start="{" data-end="}">
<div class="line"><a id="l00035" name="l00035"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1Localisation__filter.html#a3f6adeb19e2f871340314d3ceaaa7850"> 35</a></span><span class="keywordtype">void</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1Localisation__filter.html#a3f6adeb19e2f871340314d3ceaaa7850">Localisation_filter::Info</a>(<a class="code hl_class" href="classvotca_1_1xtp_1_1Logger.html">Logger</a>& log)<span class="keyword"> const </span>{</div>
<div class="line"><a id="l00036" name="l00036"></a><span class="lineno"> 36</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>, log) << <span class="stringliteral">"Using localisation tracker for fragment "</span></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_1Localisation__filter.html#a09251c3391ab55ec9698552ca3d136ff">fragment_</a> << std::flush;</div>
<div class="line"><a id="l00038" name="l00038"></a><span class="lineno"> 38</span>}</div>
</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"><a class="line" href="classvotca_1_1xtp_1_1Localisation__filter.html#a0d456c7a63763c5c75303febb43bc973"> 40</a></span><span class="keywordtype">void</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1Localisation__filter.html#a0d456c7a63763c5c75303febb43bc973">Localisation_filter::UpdateHist</a>(<span class="keyword">const</span> <a class="code hl_class" href="classvotca_1_1xtp_1_1Orbitals.html">Orbitals</a>&, <a class="code hl_class" href="classvotca_1_1xtp_1_1QMState.html">QMState</a>) { <span class="keywordflow">return</span>; }</div>
<div class="line"><a id="l00041" name="l00041"></a><span class="lineno"> 41</span> </div>
<div class="foldopen" id="foldopen00042" data-start="{" data-end="}">
<div class="line"><a id="l00042" name="l00042"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1Localisation__filter.html#a102eecd0a8d2ea70ccbf9f622bc5517d"> 42</a></span>std::vector<Index> <a class="code hl_function" href="classvotca_1_1xtp_1_1Localisation__filter.html#a102eecd0a8d2ea70ccbf9f622bc5517d">Localisation_filter::CalcIndeces</a>(<span class="keyword">const</span> <a class="code hl_class" href="classvotca_1_1xtp_1_1Orbitals.html">Orbitals</a>& orb,</div>
<div class="line"><a id="l00043" name="l00043"></a><span class="lineno"> 43</span> <a class="code hl_class" href="classvotca_1_1xtp_1_1QMStateType.html">QMStateType</a> type)<span class="keyword"> const </span>{</div>
<div class="line"><a id="l00044" name="l00044"></a><span class="lineno"> 44</span> </div>
<div class="line"><a id="l00045" name="l00045"></a><span class="lineno"> 45</span> <span class="keywordflow">if</span> (!type.<a class="code hl_function" href="classvotca_1_1xtp_1_1QMStateType.html#a958c0ba19ba206b9f4374d62576dd2eb">isExciton</a>()) {</div>
<div class="line"><a id="l00046" name="l00046"></a><span class="lineno"> 46</span> <span class="keywordflow">throw</span> std::runtime_error(<span class="stringliteral">"Localisation filter only works for excitons."</span>);</div>
<div class="line"><a id="l00047" name="l00047"></a><span class="lineno"> 47</span> }</div>
<div class="line"><a id="l00048" name="l00048"></a><span class="lineno"> 48</span> std::vector<Index> indexes;</div>
<div class="line"><a id="l00049" name="l00049"></a><span class="lineno"> 49</span> <a class="code hl_class" href="classvotca_1_1xtp_1_1Populationanalysis.html">Lowdin</a> low;</div>
<div class="line"><a id="l00050" name="l00050"></a><span class="lineno"> 50</span> <a class="code hl_class" href="classvotca_1_1xtp_1_1QMFragment.html">QMFragment<BSE_Population></a> frag;</div>
<div class="line"><a id="l00051" name="l00051"></a><span class="lineno"> 51</span> frag.<a class="code hl_function" href="classvotca_1_1xtp_1_1QMFragment.html#aa1e4b60591f89c12692f4e211c0eace0">copy_withoutvalue</a>(<a class="code hl_variable" href="classvotca_1_1xtp_1_1Localisation__filter.html#a09251c3391ab55ec9698552ca3d136ff">fragment_</a>);</div>
<div class="line"><a id="l00052" name="l00052"></a><span class="lineno"> 52</span> std::vector<QMFragment<BSE_Population> > loc = {frag};</div>
<div class="line"><a id="l00053" name="l00053"></a><span class="lineno"> 53</span> low.<a class="code hl_function" href="classvotca_1_1xtp_1_1Populationanalysis.html#a0207819cfb3953cef2c4972bffbda756">CalcChargeperFragment</a>(loc, orb, type);</div>
<div class="line"><a id="l00054" name="l00054"></a><span class="lineno"> 54</span> <span class="keyword">const</span> Eigen::VectorXd& popE = loc[0].value().E;</div>
<div class="line"><a id="l00055" name="l00055"></a><span class="lineno"> 55</span> <span class="keyword">const</span> Eigen::VectorXd& popH = loc[0].value().H;</div>
<div class="line"><a id="l00056" name="l00056"></a><span class="lineno"> 56</span> <span class="keywordflow">for</span> (<a class="code hl_typedef" href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">Index</a> i = 0; i < popE.size(); i++) {</div>
<div class="line"><a id="l00057" name="l00057"></a><span class="lineno"> 57</span> <span class="keywordflow">if</span> (std::abs(popE[i]) > <a class="code hl_variable" href="classvotca_1_1xtp_1_1Localisation__filter.html#a09251c3391ab55ec9698552ca3d136ff">fragment_</a>.<a class="code hl_function" href="classvotca_1_1xtp_1_1QMFragment.html#ab6778fb2c5ff9ce18ade19b8d2c984ea">value</a>() &&</div>
<div class="line"><a id="l00058" name="l00058"></a><span class="lineno"> 58</span> std::abs(popH[i]) > <a class="code hl_variable" href="classvotca_1_1xtp_1_1Localisation__filter.html#a09251c3391ab55ec9698552ca3d136ff">fragment_</a>.<a class="code hl_function" href="classvotca_1_1xtp_1_1QMFragment.html#ab6778fb2c5ff9ce18ade19b8d2c984ea">value</a>()) {</div>
<div class="line"><a id="l00059" name="l00059"></a><span class="lineno"> 59</span> indexes.push_back(i);</div>
<div class="line"><a id="l00060" name="l00060"></a><span class="lineno"> 60</span> }</div>
<div class="line"><a id="l00061" name="l00061"></a><span class="lineno"> 61</span> }</div>
<div class="line"><a id="l00062" name="l00062"></a><span class="lineno"> 62</span> <span class="keywordflow">return</span> indexes;</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="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_1Localisation__filter.html#aa5007c1d6163fd18469f15b34a3301a9"> 65</a></span><span class="keywordtype">void</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1Localisation__filter.html#aa5007c1d6163fd18469f15b34a3301a9">Localisation_filter::WriteToCpt</a>(<a class="code hl_class" href="classvotca_1_1xtp_1_1CheckpointWriter.html">CheckpointWriter</a>& w) {</div>
<div class="line"><a id="l00066" name="l00066"></a><span class="lineno"> 66</span> <a class="code hl_variable" href="classvotca_1_1xtp_1_1Localisation__filter.html#a09251c3391ab55ec9698552ca3d136ff">fragment_</a>.<a class="code hl_function" href="classvotca_1_1xtp_1_1QMFragment.html#a366bdb2a3a4d311ed956d7c2d182a3c5">WriteToCpt</a>(w);</div>
<div class="line"><a id="l00067" name="l00067"></a><span class="lineno"> 67</span>}</div>
</div>
<div class="line"><a id="l00068" name="l00068"></a><span class="lineno"> 68</span> </div>
<div class="foldopen" id="foldopen00069" data-start="{" data-end="}">
<div class="line"><a id="l00069" name="l00069"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1Localisation__filter.html#a760f8f097d683e5e80fa2b257091c874"> 69</a></span><span class="keywordtype">void</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1Localisation__filter.html#a760f8f097d683e5e80fa2b257091c874">Localisation_filter::ReadFromCpt</a>(<a class="code hl_class" href="classvotca_1_1xtp_1_1CheckpointReader.html">CheckpointReader</a>& r) {</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_1Localisation__filter.html#a09251c3391ab55ec9698552ca3d136ff">fragment_</a>.<a class="code hl_function" href="classvotca_1_1xtp_1_1QMFragment.html#a13856bec09a5bf3357d2c93717249513">ReadFromCpt</a>(r);</div>
<div class="line"><a id="l00071" name="l00071"></a><span class="lineno"> 71</span>}</div>
</div>
<div class="line"><a id="l00072" name="l00072"></a><span class="lineno"> 72</span> </div>
<div class="line"><a id="l00073" name="l00073"></a><span class="lineno"> 73</span>} <span class="comment">// namespace xtp</span></div>
<div class="line"><a id="l00074" name="l00074"></a><span class="lineno"> 74</span>} <span class="comment">// namespace votca</span></div>
<div class="ttc" id="aLocalisation__filter_8h_html"><div class="ttname"><a href="Localisation__filter_8h.html">Localisation_filter.h</a></div></div>
<div class="ttc" id="aclassvotca_1_1tools_1_1Property_html"><div class="ttname"><a href="classvotca_1_1tools_1_1Property.html">votca::tools::Property</a></div><div class="ttdoc">class to manage program options with xml serialization functionality</div><div class="ttdef"><b>Definition</b> <a href="property_8h_source.html#l00055">property.h:55</a></div></div>
<div class="ttc" id="aclassvotca_1_1tools_1_1Property_html_a3d52d754eeba7f6964ff442e4b9a592d"><div class="ttname"><a href="classvotca_1_1tools_1_1Property.html#a3d52d754eeba7f6964ff442e4b9a592d">votca::tools::Property::get</a></div><div class="ttdeci">Property & get(const std::string &key)</div><div class="ttdoc">get existing property</div><div class="ttdef"><b>Definition</b> <a href="property_8cc_source.html#l00079">property.cc:79</a></div></div>
<div class="ttc" id="aclassvotca_1_1tools_1_1Property_html_a67406d5b069305b305c24eb6bfcf17c9"><div class="ttname"><a href="classvotca_1_1tools_1_1Property.html#a67406d5b069305b305c24eb6bfcf17c9">votca::tools::Property::as</a></div><div class="ttdeci">T as() const</div><div class="ttdoc">return value as type</div><div class="ttdef"><b>Definition</b> <a href="property_8h_source.html#l00283">property.h:283</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1CheckpointReader_html"><div class="ttname"><a href="classvotca_1_1xtp_1_1CheckpointReader.html">votca::xtp::CheckpointReader</a></div><div class="ttdef"><b>Definition</b> <a href="checkpointreader_8h_source.html#l00046">checkpointreader.h:46</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1CheckpointWriter_html"><div class="ttname"><a href="classvotca_1_1xtp_1_1CheckpointWriter.html">votca::xtp::CheckpointWriter</a></div><div class="ttdef"><b>Definition</b> <a href="checkpointwriter_8h_source.html#l00050">checkpointwriter.h:50</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1Localisation__filter_html_a09251c3391ab55ec9698552ca3d136ff"><div class="ttname"><a href="classvotca_1_1xtp_1_1Localisation__filter.html#a09251c3391ab55ec9698552ca3d136ff">votca::xtp::Localisation_filter::fragment_</a></div><div class="ttdeci">QMFragment< double > fragment_</div><div class="ttdef"><b>Definition</b> <a href="Localisation__filter_8h_source.html#l00057">Localisation_filter.h:57</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1Localisation__filter_html_a0d456c7a63763c5c75303febb43bc973"><div class="ttname"><a href="classvotca_1_1xtp_1_1Localisation__filter.html#a0d456c7a63763c5c75303febb43bc973">votca::xtp::Localisation_filter::UpdateHist</a></div><div class="ttdeci">void UpdateHist(const Orbitals &orb, QMState state) final</div><div class="ttdef"><b>Definition</b> <a href="#l00040">Localisation_filter.cc:40</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1Localisation__filter_html_a102eecd0a8d2ea70ccbf9f622bc5517d"><div class="ttname"><a href="classvotca_1_1xtp_1_1Localisation__filter.html#a102eecd0a8d2ea70ccbf9f622bc5517d">votca::xtp::Localisation_filter::CalcIndeces</a></div><div class="ttdeci">std::vector< Index > CalcIndeces(const Orbitals &orb, QMStateType type) const final</div><div class="ttdef"><b>Definition</b> <a href="#l00042">Localisation_filter.cc:42</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1Localisation__filter_html_a3f6adeb19e2f871340314d3ceaaa7850"><div class="ttname"><a href="classvotca_1_1xtp_1_1Localisation__filter.html#a3f6adeb19e2f871340314d3ceaaa7850">votca::xtp::Localisation_filter::Info</a></div><div class="ttdeci">void Info(Logger &log) const final</div><div class="ttdef"><b>Definition</b> <a href="#l00035">Localisation_filter.cc:35</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1Localisation__filter_html_a760f8f097d683e5e80fa2b257091c874"><div class="ttname"><a href="classvotca_1_1xtp_1_1Localisation__filter.html#a760f8f097d683e5e80fa2b257091c874">votca::xtp::Localisation_filter::ReadFromCpt</a></div><div class="ttdeci">void ReadFromCpt(CheckpointReader &r) final</div><div class="ttdef"><b>Definition</b> <a href="#l00069">Localisation_filter.cc:69</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1Localisation__filter_html_aa5007c1d6163fd18469f15b34a3301a9"><div class="ttname"><a href="classvotca_1_1xtp_1_1Localisation__filter.html#aa5007c1d6163fd18469f15b34a3301a9">votca::xtp::Localisation_filter::WriteToCpt</a></div><div class="ttdeci">void WriteToCpt(CheckpointWriter &w) final</div><div class="ttdef"><b>Definition</b> <a href="#l00065">Localisation_filter.cc:65</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1Localisation__filter_html_ad65a2ebdaa81c31d46da8e3826911e6a"><div class="ttname"><a href="classvotca_1_1xtp_1_1Localisation__filter.html#ad65a2ebdaa81c31d46da8e3826911e6a">votca::xtp::Localisation_filter::Initialize</a></div><div class="ttdeci">void Initialize(const tools::Property &options) final</div><div class="ttdef"><b>Definition</b> <a href="#l00029">Localisation_filter.cc:29</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_1Orbitals_html"><div class="ttname"><a href="classvotca_1_1xtp_1_1Orbitals.html">votca::xtp::Orbitals</a></div><div class="ttdoc">container for molecular orbitals</div><div class="ttdef"><b>Definition</b> <a href="orbitals_8h_source.html#l00046">orbitals.h:46</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1Populationanalysis_html"><div class="ttname"><a href="classvotca_1_1xtp_1_1Populationanalysis.html">votca::xtp::Populationanalysis</a></div><div class="ttdef"><b>Definition</b> <a href="populationanalysis_8h_source.html#l00041">populationanalysis.h:41</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1Populationanalysis_html_a0207819cfb3953cef2c4972bffbda756"><div class="ttname"><a href="classvotca_1_1xtp_1_1Populationanalysis.html#a0207819cfb3953cef2c4972bffbda756">votca::xtp::Populationanalysis::CalcChargeperFragment</a></div><div class="ttdeci">void CalcChargeperFragment(std::vector< QMFragment< BSE_Population > > &frags, const Orbitals &orbitals, QMStateType type) const</div><div class="ttdef"><b>Definition</b> <a href="populationanalysis_8cc_source.html#l00048">populationanalysis.cc:48</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1QMFragment_html"><div class="ttname"><a href="classvotca_1_1xtp_1_1QMFragment.html">votca::xtp::QMFragment</a></div><div class="ttdef"><b>Definition</b> <a href="qmfragment_8h_source.html#l00041">qmfragment.h:41</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1QMFragment_html_a13856bec09a5bf3357d2c93717249513"><div class="ttname"><a href="classvotca_1_1xtp_1_1QMFragment.html#a13856bec09a5bf3357d2c93717249513">votca::xtp::QMFragment::ReadFromCpt</a></div><div class="ttdeci">void ReadFromCpt(CheckpointReader &r)</div><div class="ttdef"><b>Definition</b> <a href="qmfragment_8h_source.html#l00099">qmfragment.h:99</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1QMFragment_html_a366bdb2a3a4d311ed956d7c2d182a3c5"><div class="ttname"><a href="classvotca_1_1xtp_1_1QMFragment.html#a366bdb2a3a4d311ed956d7c2d182a3c5">votca::xtp::QMFragment::WriteToCpt</a></div><div class="ttdeci">void WriteToCpt(CheckpointWriter &w) const</div><div class="ttdef"><b>Definition</b> <a href="qmfragment_8h_source.html#l00093">qmfragment.h:93</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1QMFragment_html_aa1e4b60591f89c12692f4e211c0eace0"><div class="ttname"><a href="classvotca_1_1xtp_1_1QMFragment.html#aa1e4b60591f89c12692f4e211c0eace0">votca::xtp::QMFragment::copy_withoutvalue</a></div><div class="ttdeci">void copy_withoutvalue(const QMFragment< T2 > &frag)</div><div class="ttdef"><b>Definition</b> <a href="qmfragment_8h_source.html#l00050">qmfragment.h:50</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1QMFragment_html_ab6778fb2c5ff9ce18ade19b8d2c984ea"><div class="ttname"><a href="classvotca_1_1xtp_1_1QMFragment.html#ab6778fb2c5ff9ce18ade19b8d2c984ea">votca::xtp::QMFragment::value</a></div><div class="ttdeci">const T & value() const</div><div class="ttdef"><b>Definition</b> <a href="qmfragment_8h_source.html#l00059">qmfragment.h:59</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1QMStateType_html"><div class="ttname"><a href="classvotca_1_1xtp_1_1QMStateType.html">votca::xtp::QMStateType</a></div><div class="ttdef"><b>Definition</b> <a href="qmstate_8h_source.html#l00033">qmstate.h:33</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1QMStateType_html_a958c0ba19ba206b9f4374d62576dd2eb"><div class="ttname"><a href="classvotca_1_1xtp_1_1QMStateType.html#a958c0ba19ba206b9f4374d62576dd2eb">votca::xtp::QMStateType::isExciton</a></div><div class="ttdeci">bool isExciton() const</div><div class="ttdef"><b>Definition</b> <a href="qmstate_8h_source.html#l00071">qmstate.h:71</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1QMState_html"><div class="ttname"><a href="classvotca_1_1xtp_1_1QMState.html">votca::xtp::QMState</a></div><div class="ttdoc">Identifier for QMstates. Strings like S1 are converted into enum +zero indexed int.</div><div class="ttdef"><b>Definition</b> <a href="qmstate_8h_source.html#l00132">qmstate.h:132</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="apopulationanalysis_8h_html"><div class="ttname"><a href="populationanalysis_8h.html">populationanalysis.h</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>
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