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<a href="DeltaQ__filter_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_DELTAQ_FILTER_H</span></div>
<div class="line"><a id="l00022" name="l00022"></a><span class="lineno"><a class="line" href="DeltaQ__filter_8h.html#aa29c13446b515bfa2481fe003cf6c073"> 22</a></span><span class="preprocessor">#define VOTCA_XTP_DELTAQ_FILTER_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="comment">// Local VOTCA includes</span></div>
<div class="line"><a id="l00025" name="l00025"></a><span class="lineno"> 25</span><span class="preprocessor">#include "<a class="code" href="qmfragment_8h.html">votca/xtp/qmfragment.h</a>"</span></div>
<div class="line"><a id="l00026" name="l00026"></a><span class="lineno"> 26</span><span class="preprocessor">#include "<a class="code" href="statefilter__base_8h.html">votca/xtp/statefilter_base.h</a>"</span></div>
<div class="line"><a id="l00027" name="l00027"></a><span class="lineno"> 27</span> </div>
<div class="line"><a id="l00028" name="l00028"></a><span class="lineno"> 28</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacevotca.html">votca</a> {</div>
<div class="line"><a id="l00029" name="l00029"></a><span class="lineno"> 29</span><span class="keyword">namespace </span>xtp {</div>
<div class="line"><a id="l00030" name="l00030"></a><span class="lineno"> 30</span> </div>
<div class="foldopen" id="foldopen00037" data-start="{" data-end="};">
<div class="line"><a id="l00037" name="l00037"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1DeltaQ__filter.html"> 37</a></span><span class="keyword">class </span><a class="code hl_class" href="classvotca_1_1xtp_1_1DeltaQ__filter.html">DeltaQ_filter</a> : <span class="keyword">public</span> <a class="code hl_class" href="classvotca_1_1xtp_1_1StateFilter__base.html">StateFilter_base</a> {</div>
<div class="line"><a id="l00038" name="l00038"></a><span class="lineno"> 38</span> <span class="keyword">public</span>:</div>
<div class="line"><a id="l00039" name="l00039"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1DeltaQ__filter.html#aabaa407168d1667bb8bc171a0a3548af"> 39</a></span> std::string <a class="code hl_function" href="classvotca_1_1xtp_1_1DeltaQ__filter.html#aabaa407168d1667bb8bc171a0a3548af">Identify</a>() const final { <span class="keywordflow">return</span> <span class="stringliteral">"chargetransfer"</span>; }</div>
<div class="line"><a id="l00040" name="l00040"></a><span class="lineno"> 40</span> </div>
<div class="line"><a id="l00041" name="l00041"></a><span class="lineno"> 41</span> <span class="keywordtype">void</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1DeltaQ__filter.html#a93aceddd4e5a3fce455cbf02f7c191c8">Initialize</a>(<span class="keyword">const</span> <a class="code hl_class" href="classvotca_1_1tools_1_1Property.html">tools::Property</a>& options) <span class="keyword">final</span>;</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="keywordtype">void</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1DeltaQ__filter.html#a6b86e36738ebf0b7e9f19006bfe38405">Info</a>(<a class="code hl_class" href="classvotca_1_1xtp_1_1Logger.html">Logger</a>& log) <span class="keyword">const</span> <span class="keyword">final</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"><a class="line" href="classvotca_1_1xtp_1_1DeltaQ__filter.html#ae5c1d4ca2e789fe94626fa0431ef37d5"> 45</a></span> <span class="keywordtype">bool</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1DeltaQ__filter.html#ae5c1d4ca2e789fe94626fa0431ef37d5">NeedsInitialState</a>() const final { <span class="keywordflow">return</span> <span class="keyword">false</span>; }</div>
<div class="line"><a id="l00046" name="l00046"></a><span class="lineno"> 46</span> </div>
<div class="line"><a id="l00047" name="l00047"></a><span class="lineno"> 47</span> <span class="keywordtype">void</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1DeltaQ__filter.html#ac1f4dc494ce159eb0e6f37be4bd622e1">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) <span class="keyword">final</span>;</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> std::vector<Index> <a class="code hl_function" href="classvotca_1_1xtp_1_1DeltaQ__filter.html#ae0c9f5bce0831122e4a4a2efe715aa36">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="l00050" name="l00050"></a><span class="lineno"> 50</span> <a class="code hl_class" href="classvotca_1_1xtp_1_1QMStateType.html">QMStateType</a> type) <span class="keyword">const</span> <span class="keyword">final</span>;</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">void</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1DeltaQ__filter.html#a5a301c7ceb08426b33c48456022e7242">WriteToCpt</a>(<a class="code hl_class" href="classvotca_1_1xtp_1_1CheckpointWriter.html">CheckpointWriter</a>& w) <span class="keyword">final</span>;</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> <span class="keywordtype">void</span> <a class="code hl_function" href="classvotca_1_1xtp_1_1DeltaQ__filter.html#a7417b950aebc126eed201406425b8fcb">ReadFromCpt</a>(<a class="code hl_class" href="classvotca_1_1xtp_1_1CheckpointReader.html">CheckpointReader</a>& r) <span class="keyword">final</span>;</div>
<div class="line"><a id="l00055" name="l00055"></a><span class="lineno"> 55</span> </div>
<div class="line"><a id="l00056" name="l00056"></a><span class="lineno"> 56</span> <span class="keyword">private</span>:</div>
<div class="line"><a id="l00057" name="l00057"></a><span class="lineno"><a class="line" href="classvotca_1_1xtp_1_1DeltaQ__filter.html#a897bec0be40e394ce02b1ef3582c8008"> 57</a></span> <a class="code hl_class" href="classvotca_1_1xtp_1_1QMFragment.html">QMFragment<double></a> <a class="code hl_variable" href="classvotca_1_1xtp_1_1DeltaQ__filter.html#a897bec0be40e394ce02b1ef3582c8008">fragment_</a>;</div>
<div class="line"><a id="l00058" name="l00058"></a><span class="lineno"> 58</span>};</div>
</div>
<div class="line"><a id="l00059" name="l00059"></a><span class="lineno"> 59</span> </div>
<div class="line"><a id="l00060" name="l00060"></a><span class="lineno"> 60</span>} <span class="comment">// namespace xtp</span></div>
<div class="line"><a id="l00061" name="l00061"></a><span class="lineno"> 61</span>} <span class="comment">// namespace votca</span></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="preprocessor">#endif </span><span class="comment">// VOTCA_XTP_DELTAQ_FILTER_H</span></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_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_1DeltaQ__filter_html"><div class="ttname"><a href="classvotca_1_1xtp_1_1DeltaQ__filter.html">votca::xtp::DeltaQ_filter</a></div><div class="ttdoc">ChargeTransfer_filter tracks states according to how much charge is on a fragment A and the rest of t...</div><div class="ttdef"><b>Definition</b> <a href="#l00037">DeltaQ_filter.h:37</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1DeltaQ__filter_html_a5a301c7ceb08426b33c48456022e7242"><div class="ttname"><a href="classvotca_1_1xtp_1_1DeltaQ__filter.html#a5a301c7ceb08426b33c48456022e7242">votca::xtp::DeltaQ_filter::WriteToCpt</a></div><div class="ttdeci">void WriteToCpt(CheckpointWriter &w) final</div><div class="ttdef"><b>Definition</b> <a href="DeltaQ__filter_8cc_source.html#l00064">DeltaQ_filter.cc:64</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1DeltaQ__filter_html_a6b86e36738ebf0b7e9f19006bfe38405"><div class="ttname"><a href="classvotca_1_1xtp_1_1DeltaQ__filter.html#a6b86e36738ebf0b7e9f19006bfe38405">votca::xtp::DeltaQ_filter::Info</a></div><div class="ttdeci">void Info(Logger &log) const final</div><div class="ttdef"><b>Definition</b> <a href="DeltaQ__filter_8cc_source.html#l00035">DeltaQ_filter.cc:35</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1DeltaQ__filter_html_a7417b950aebc126eed201406425b8fcb"><div class="ttname"><a href="classvotca_1_1xtp_1_1DeltaQ__filter.html#a7417b950aebc126eed201406425b8fcb">votca::xtp::DeltaQ_filter::ReadFromCpt</a></div><div class="ttdeci">void ReadFromCpt(CheckpointReader &r) final</div><div class="ttdef"><b>Definition</b> <a href="DeltaQ__filter_8cc_source.html#l00066">DeltaQ_filter.cc:66</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1DeltaQ__filter_html_a897bec0be40e394ce02b1ef3582c8008"><div class="ttname"><a href="classvotca_1_1xtp_1_1DeltaQ__filter.html#a897bec0be40e394ce02b1ef3582c8008">votca::xtp::DeltaQ_filter::fragment_</a></div><div class="ttdeci">QMFragment< double > fragment_</div><div class="ttdef"><b>Definition</b> <a href="#l00057">DeltaQ_filter.h:57</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1DeltaQ__filter_html_a93aceddd4e5a3fce455cbf02f7c191c8"><div class="ttname"><a href="classvotca_1_1xtp_1_1DeltaQ__filter.html#a93aceddd4e5a3fce455cbf02f7c191c8">votca::xtp::DeltaQ_filter::Initialize</a></div><div class="ttdeci">void Initialize(const tools::Property &options) final</div><div class="ttdef"><b>Definition</b> <a href="DeltaQ__filter_8cc_source.html#l00029">DeltaQ_filter.cc:29</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1DeltaQ__filter_html_aabaa407168d1667bb8bc171a0a3548af"><div class="ttname"><a href="classvotca_1_1xtp_1_1DeltaQ__filter.html#aabaa407168d1667bb8bc171a0a3548af">votca::xtp::DeltaQ_filter::Identify</a></div><div class="ttdeci">std::string Identify() const final</div><div class="ttdef"><b>Definition</b> <a href="#l00039">DeltaQ_filter.h:39</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1DeltaQ__filter_html_ac1f4dc494ce159eb0e6f37be4bd622e1"><div class="ttname"><a href="classvotca_1_1xtp_1_1DeltaQ__filter.html#ac1f4dc494ce159eb0e6f37be4bd622e1">votca::xtp::DeltaQ_filter::UpdateHist</a></div><div class="ttdeci">void UpdateHist(const Orbitals &orb, QMState state) final</div><div class="ttdef"><b>Definition</b> <a href="DeltaQ__filter_8cc_source.html#l00040">DeltaQ_filter.cc:40</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1DeltaQ__filter_html_ae0c9f5bce0831122e4a4a2efe715aa36"><div class="ttname"><a href="classvotca_1_1xtp_1_1DeltaQ__filter.html#ae0c9f5bce0831122e4a4a2efe715aa36">votca::xtp::DeltaQ_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="DeltaQ__filter_8cc_source.html#l00042">DeltaQ_filter.cc:42</a></div></div>
<div class="ttc" id="aclassvotca_1_1xtp_1_1DeltaQ__filter_html_ae5c1d4ca2e789fe94626fa0431ef37d5"><div class="ttname"><a href="classvotca_1_1xtp_1_1DeltaQ__filter.html#ae5c1d4ca2e789fe94626fa0431ef37d5">votca::xtp::DeltaQ_filter::NeedsInitialState</a></div><div class="ttdeci">bool NeedsInitialState() const final</div><div class="ttdef"><b>Definition</b> <a href="#l00045">DeltaQ_filter.h:45</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_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_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_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"><div class="ttname"><a href="classvotca_1_1xtp_1_1StateFilter__base.html">votca::xtp::StateFilter_base</a></div><div class="ttdoc">Base Class for statefilter.</div><div class="ttdef"><b>Definition</b> <a href="statefilter__base_8h_source.html#l00044">statefilter_base.h:44</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="aqmfragment_8h_html"><div class="ttname"><a href="qmfragment_8h.html">qmfragment.h</a></div></div>
<div class="ttc" id="astatefilter__base_8h_html"><div class="ttname"><a href="statefilter__base_8h.html">statefilter_base.h</a></div></div>
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