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<a href="Density__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 private 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="Density__filter_8h.html">Density_filter.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="keyword">namespace </span><a class="code hl_namespace" href="namespacevotca.html">votca</a> {</div>
<div class="line"><a id="l00024" name="l00024"></a><span class="lineno"> 24</span><span class="keyword">namespace </span>xtp {</div>
<div class="line"><a id="l00025" name="l00025"></a><span class="lineno"> 25</span> </div>
<div class="foldopen" id="foldopen00026" data-start="{" data-end="}">
<div class="line"><a id="l00026" name="l00026"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1Density__filter.html#a7f80b723f5029fbf126fc91c91c84215"> 26</a></span><span class="keywordtype">void</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1Density__filter.html#a7f80b723f5029fbf126fc91c91c84215">Density_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="l00027" name="l00027"></a><span class="lineno"> 27</span> <a class="code hl_variable" href="classvotca_1_1xtp_1_1Density__filter.html#a5ed130fdba62560493ae42b4dc3a218a">threshold_</a> = options.<a class="code hl_function" href="classvotca_1_1tools_1_1Property.html#a3d52d754eeba7f6964ff442e4b9a592d">get</a>(<span class="stringliteral">"."</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="l00028" name="l00028"></a><span class="lineno"> 28</span>}</div>
</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_1Density__filter.html#af4b0156ab6a2bcf6619c3ee4e77d4268"> 30</a></span><span class="keywordtype">void</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1Density__filter.html#af4b0156ab6a2bcf6619c3ee4e77d4268">Density_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="l00031" name="l00031"></a><span class="lineno"> 31</span> <span class="keywordflow">if</span> (<a class="code hl_variable" href="classvotca_1_1xtp_1_1Density__filter.html#a5ed130fdba62560493ae42b4dc3a218a">threshold_</a> == 0.0) {</div>
<div class="line"><a id="l00032" name="l00032"></a><span class="lineno"> 32</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)</div>
<div class="line"><a id="l00033" name="l00033"></a><span class="lineno"> 33</span> << <span class="stringliteral">"Using density filter with no threshold "</span> << std::flush;</div>
<div class="line"><a id="l00034" name="l00034"></a><span class="lineno"> 34</span> } <span class="keywordflow">else</span> {</div>
<div class="line"><a id="l00035" name="l00035"></a><span class="lineno"> 35</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)</div>
<div class="line"><a id="l00036" name="l00036"></a><span class="lineno"> 36</span> << <span class="stringliteral">"Using density filter with threshold "</span> << <a class="code hl_variable" href="classvotca_1_1xtp_1_1Density__filter.html#a5ed130fdba62560493ae42b4dc3a218a">threshold_</a> << std::flush;</div>
<div class="line"><a id="l00037" name="l00037"></a><span class="lineno"> 37</span> }</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="foldopen" id="foldopen00040" data-start="{" data-end="}">
<div class="line"><a id="l00040" name="l00040"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1Density__filter.html#ad87519d7b591dd6a67afd09b54ea0d18"> 40</a></span><span class="keywordtype">void</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1Density__filter.html#ad87519d7b591dd6a67afd09b54ea0d18">Density_filter::UpdateHist</a>(<span class="keyword">const</span> <a class="code hl_class" href="classvotca_1_1xtp_1_1Orbitals.html">Orbitals</a>& orb, <a class="code hl_class" href="classvotca_1_1xtp_1_1QMState.html">QMState</a> state) {</div>
<div class="line"><a id="l00041" name="l00041"></a><span class="lineno"> 41</span> <a class="code hl_variable" href="classvotca_1_1xtp_1_1Density__filter.html#a90160209819e8f3d543bfa21a487edc1">laststate_dmat_</a> = orb.<a class="code hl_function" href="classvotca_1_1xtp_1_1Orbitals.html#a86c86146758f19c44f7f1cb4b93ed6a3">DensityMatrixFull</a>(state);</div>
<div class="line"><a id="l00042" name="l00042"></a><span class="lineno"> 42</span>}</div>
</div>
<div class="line"><a id="l00043" name="l00043"></a><span class="lineno"> 43</span> </div>
<div class="foldopen" id="foldopen00044" data-start="{" data-end="}">
<div class="line"><a id="l00044" name="l00044"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1Density__filter.html#adcb555c16c45ab383ac20bcdd2d4fc42"> 44</a></span>Eigen::VectorXd <a class="code hl_function" href="classvotca_1_1xtp_1_1Density__filter.html#adcb555c16c45ab383ac20bcdd2d4fc42">Density_filter::CalculateDNorm</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="l00045" name="l00045"></a><span class="lineno"> 45</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="l00046" name="l00046"></a><span class="lineno"> 46</span> <a class="code hl_typedef" href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">Index</a> nostates = orb.<a class="code hl_function" href="classvotca_1_1xtp_1_1Orbitals.html#aed54d8a1f9e0b2ddade0c4949379dfd3">NumberofStates</a>(type);</div>
<div class="line"><a id="l00047" name="l00047"></a><span class="lineno"> 47</span> Eigen::VectorXd norm = Eigen::VectorXd::Zero(nostates);</div>
<div class="line"><a id="l00048" name="l00048"></a><span class="lineno"> 48</span> <span class="keywordflow">for</span> (<a class="code hl_typedef" href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">Index</a> i = 0; i < nostates; i++) {</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_1QMState.html">QMState</a> state(type, i, <span class="keyword">false</span>);</div>
<div class="line"><a id="l00050" name="l00050"></a><span class="lineno"> 50</span> norm(i) = (orb.<a class="code hl_function" href="classvotca_1_1xtp_1_1Orbitals.html#a86c86146758f19c44f7f1cb4b93ed6a3">DensityMatrixFull</a>(state) - <a class="code hl_variable" href="classvotca_1_1xtp_1_1Density__filter.html#a90160209819e8f3d543bfa21a487edc1">laststate_dmat_</a>).norm();</div>
<div class="line"><a id="l00051" name="l00051"></a><span class="lineno"> 51</span> }</div>
<div class="line"><a id="l00052" name="l00052"></a><span class="lineno"> 52</span> <span class="keywordtype">double</span> lastnorm = <a class="code hl_variable" href="classvotca_1_1xtp_1_1Density__filter.html#a90160209819e8f3d543bfa21a487edc1">laststate_dmat_</a>.norm();</div>
<div class="line"><a id="l00053" name="l00053"></a><span class="lineno"> 53</span> <span class="keywordflow">return</span> norm / lastnorm;</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_1Density__filter.html#a14b82b432e89444ebcb29d43627cd92d"> 56</a></span>std::vector<Index> <a class="code hl_function" href="classvotca_1_1xtp_1_1Density__filter.html#a14b82b432e89444ebcb29d43627cd92d">Density_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="l00057" name="l00057"></a><span class="lineno"> 57</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="l00058" name="l00058"></a><span class="lineno"> 58</span> Eigen::VectorXd Overlap = <a class="code hl_function" href="classvotca_1_1xtp_1_1Density__filter.html#adcb555c16c45ab383ac20bcdd2d4fc42">CalculateDNorm</a>(orb, type);</div>
<div class="line"><a id="l00059" name="l00059"></a><span class="lineno"> 59</span> <a class="code hl_typedef" href="namespacevotca.html#a947412fbe82041cb9f5ec8dfd56d67b1">Index</a> offset = 0;</div>
<div class="line"><a id="l00060" name="l00060"></a><span class="lineno"> 60</span> <span class="keywordflow">if</span> (type == <a class="code hl_enumvalue" href="classvotca_1_1xtp_1_1QMStateType.html#ac99cbd6d6ed98f669041f0840b09dfe7ac38ed43cdfb00d13f8d30dd9861f072b">QMStateType::DQPstate</a>) {</div>
<div class="line"><a id="l00061" name="l00061"></a><span class="lineno"> 61</span> offset = orb.<a class="code hl_function" href="classvotca_1_1xtp_1_1Orbitals.html#ac2971b02f8728af8270dc9f33b73fd02">getGWAmin</a>();</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> <span class="keywordflow">return</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1StateFilter__base.html#a8962e5a5d83783a0f4ff9be0927204f1">ReduceAndSortIndecesDown</a>(Overlap, offset, <a class="code hl_variable" href="classvotca_1_1xtp_1_1Density__filter.html#a5ed130fdba62560493ae42b4dc3a218a">threshold_</a>);</div>
<div class="line"><a id="l00064" name="l00064"></a><span class="lineno"> 64</span>}</div>
</div>
<div class="line"><a id="l00065" name="l00065"></a><span class="lineno"> 65</span> </div>
<div class="foldopen" id="foldopen00066" data-start="{" data-end="}">
<div class="line"><a id="l00066" name="l00066"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1Density__filter.html#ae4a36d11a3e4561841ecb264c8d03d2b"> 66</a></span><span class="keywordtype">void</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1Density__filter.html#ae4a36d11a3e4561841ecb264c8d03d2b">Density_filter::WriteToCpt</a>(<a class="code hl_class" href="classvotca_1_1xtp_1_1CheckpointWriter.html">CheckpointWriter</a>& w) {</div>
<div class="line"><a id="l00067" name="l00067"></a><span class="lineno"> 67</span> w(<a class="code hl_variable" href="classvotca_1_1xtp_1_1Density__filter.html#a90160209819e8f3d543bfa21a487edc1">laststate_dmat_</a>, <span class="stringliteral">"laststatedmat"</span>);</div>
<div class="line"><a id="l00068" name="l00068"></a><span class="lineno"> 68</span> w(<a class="code hl_variable" href="classvotca_1_1xtp_1_1Density__filter.html#a5ed130fdba62560493ae42b4dc3a218a">threshold_</a>, <span class="stringliteral">"threshold"</span>);</div>
<div class="line"><a id="l00069" name="l00069"></a><span class="lineno"> 69</span>}</div>
</div>
<div class="line"><a id="l00070" name="l00070"></a><span class="lineno"> 70</span> </div>
<div class="foldopen" id="foldopen00071" data-start="{" data-end="}">
<div class="line"><a id="l00071" name="l00071"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1Density__filter.html#ad07adaa346d164451957a2eab098d83a"> 71</a></span><span class="keywordtype">void</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1Density__filter.html#ad07adaa346d164451957a2eab098d83a">Density_filter::ReadFromCpt</a>(<a class="code hl_class" href="classvotca_1_1xtp_1_1CheckpointReader.html">CheckpointReader</a>& r) {</div>
<div class="line"><a id="l00072" name="l00072"></a><span class="lineno"> 72</span> r(<a class="code hl_variable" href="classvotca_1_1xtp_1_1Density__filter.html#a90160209819e8f3d543bfa21a487edc1">laststate_dmat_</a>, <span class="stringliteral">"laststatedmat"</span>);</div>
<div class="line"><a id="l00073" name="l00073"></a><span class="lineno"> 73</span> r(<a class="code hl_variable" href="classvotca_1_1xtp_1_1Density__filter.html#a5ed130fdba62560493ae42b4dc3a218a">threshold_</a>, <span class="stringliteral">"threshold"</span>);</div>
<div class="line"><a id="l00074" name="l00074"></a><span class="lineno"> 74</span>}</div>
</div>
<div class="line"><a id="l00075" name="l00075"></a><span class="lineno"> 75</span> </div>
<div class="line"><a id="l00076" name="l00076"></a><span class="lineno"> 76</span>} <span class="comment">// namespace xtp</span></div>
<div class="line"><a id="l00077" name="l00077"></a><span class="lineno"> 77</span>} <span class="comment">// namespace votca</span></div>
<div class="ttc" id="aDensity__filter_8h_html"><div class="ttname"><a href="Density__filter_8h.html">Density_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_1Density__filter_html_a14b82b432e89444ebcb29d43627cd92d"><div class="ttname"><a href="classvotca_1_1xtp_1_1Density__filter.html#a14b82b432e89444ebcb29d43627cd92d">votca::xtp::Density_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="#l00056">Density_filter.cc:56</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1Density__filter_html_a5ed130fdba62560493ae42b4dc3a218a"><div class="ttname"><a href="classvotca_1_1xtp_1_1Density__filter.html#a5ed130fdba62560493ae42b4dc3a218a">votca::xtp::Density_filter::threshold_</a></div><div class="ttdeci">double threshold_</div><div class="ttdef"><b>Definition</b> <a href="Density__filter_8h_source.html#l00057">Density_filter.h:57</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1Density__filter_html_a7f80b723f5029fbf126fc91c91c84215"><div class="ttname"><a href="classvotca_1_1xtp_1_1Density__filter.html#a7f80b723f5029fbf126fc91c91c84215">votca::xtp::Density_filter::Initialize</a></div><div class="ttdeci">void Initialize(const tools::Property &options) final</div><div class="ttdef"><b>Definition</b> <a href="#l00026">Density_filter.cc:26</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1Density__filter_html_a90160209819e8f3d543bfa21a487edc1"><div class="ttname"><a href="classvotca_1_1xtp_1_1Density__filter.html#a90160209819e8f3d543bfa21a487edc1">votca::xtp::Density_filter::laststate_dmat_</a></div><div class="ttdeci">Eigen::MatrixXd laststate_dmat_</div><div class="ttdef"><b>Definition</b> <a href="Density__filter_8h_source.html#l00059">Density_filter.h:59</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1Density__filter_html_ad07adaa346d164451957a2eab098d83a"><div class="ttname"><a href="classvotca_1_1xtp_1_1Density__filter.html#ad07adaa346d164451957a2eab098d83a">votca::xtp::Density_filter::ReadFromCpt</a></div><div class="ttdeci">void ReadFromCpt(CheckpointReader &r) final</div><div class="ttdef"><b>Definition</b> <a href="#l00071">Density_filter.cc:71</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1Density__filter_html_ad87519d7b591dd6a67afd09b54ea0d18"><div class="ttname"><a href="classvotca_1_1xtp_1_1Density__filter.html#ad87519d7b591dd6a67afd09b54ea0d18">votca::xtp::Density_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">Density_filter.cc:40</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1Density__filter_html_adcb555c16c45ab383ac20bcdd2d4fc42"><div class="ttname"><a href="classvotca_1_1xtp_1_1Density__filter.html#adcb555c16c45ab383ac20bcdd2d4fc42">votca::xtp::Density_filter::CalculateDNorm</a></div><div class="ttdeci">Eigen::VectorXd CalculateDNorm(const Orbitals &orb, QMStateType type) const</div><div class="ttdef"><b>Definition</b> <a href="#l00044">Density_filter.cc:44</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1Density__filter_html_ae4a36d11a3e4561841ecb264c8d03d2b"><div class="ttname"><a href="classvotca_1_1xtp_1_1Density__filter.html#ae4a36d11a3e4561841ecb264c8d03d2b">votca::xtp::Density_filter::WriteToCpt</a></div><div class="ttdeci">void WriteToCpt(CheckpointWriter &w) final</div><div class="ttdef"><b>Definition</b> <a href="#l00066">Density_filter.cc:66</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1Density__filter_html_af4b0156ab6a2bcf6619c3ee4e77d4268"><div class="ttname"><a href="classvotca_1_1xtp_1_1Density__filter.html#af4b0156ab6a2bcf6619c3ee4e77d4268">votca::xtp::Density_filter::Info</a></div><div class="ttdeci">void Info(Logger &log) const final</div><div class="ttdef"><b>Definition</b> <a href="#l00030">Density_filter.cc:30</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_1Orbitals_html_a86c86146758f19c44f7f1cb4b93ed6a3"><div class="ttname"><a href="classvotca_1_1xtp_1_1Orbitals.html#a86c86146758f19c44f7f1cb4b93ed6a3">votca::xtp::Orbitals::DensityMatrixFull</a></div><div class="ttdeci">Eigen::MatrixXd DensityMatrixFull(const QMState &state) const</div><div class="ttdef"><b>Definition</b> <a href="orbitals_8cc_source.html#l00140">orbitals.cc:140</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1Orbitals_html_ac2971b02f8728af8270dc9f33b73fd02"><div class="ttname"><a href="classvotca_1_1xtp_1_1Orbitals.html#ac2971b02f8728af8270dc9f33b73fd02">votca::xtp::Orbitals::getGWAmin</a></div><div class="ttdeci">Index getGWAmin() const</div><div class="ttdef"><b>Definition</b> <a href="orbitals_8h_source.html#l00249">orbitals.h:249</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1Orbitals_html_aed54d8a1f9e0b2ddade0c4949379dfd3"><div class="ttname"><a href="classvotca_1_1xtp_1_1Orbitals.html#aed54d8a1f9e0b2ddade0c4949379dfd3">votca::xtp::Orbitals::NumberofStates</a></div><div class="ttdeci">Index NumberofStates(QMStateType type) const</div><div class="ttdef"><b>Definition</b> <a href="orbitals_8h_source.html#l00135">orbitals.h:135</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_ac99cbd6d6ed98f669041f0840b09dfe7ac38ed43cdfb00d13f8d30dd9861f072b"><div class="ttname"><a href="classvotca_1_1xtp_1_1QMStateType.html#ac99cbd6d6ed98f669041f0840b09dfe7ac38ed43cdfb00d13f8d30dd9861f072b">votca::xtp::QMStateType::DQPstate</a></div><div class="ttdeci">@ DQPstate</div><div class="ttdef"><b>Definition</b> <a href="qmstate_8h_source.html#l00042">qmstate.h:42</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="aclassvotca_1_1xtp_1_1StateFilter__base_html_a8962e5a5d83783a0f4ff9be0927204f1"><div class="ttname"><a href="classvotca_1_1xtp_1_1StateFilter__base.html#a8962e5a5d83783a0f4ff9be0927204f1">votca::xtp::StateFilter_base::ReduceAndSortIndecesDown</a></div><div class="ttdeci">std::vector< Index > ReduceAndSortIndecesDown(const Eigen::VectorXd &overlap, Index offset, double threshold) const</div><div class="ttdef"><b>Definition</b> <a href="statefilter__base_8cc_source.html#l00054">statefilter_base.cc:54</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>
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