1 /*
2  *            Copyright 2009-2020 The VOTCA Development Team
3  *                       (http://www.votca.org)
4  *
5  *      Licensed under the Apache License, Version 2.0 (the "License")
6  *
7  * You may not use this file except in compliance with the License.
8  * You may obtain a copy of the License at
9  *
10  *              http://www.apache.org/licenses/LICENSE-2.0
11  *
12  * Unless required by applicable law or agreed to in writing, software
13  * distributed under the License is distributed on an "AS IS" BASIS,
14  * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
15  * See the License for the specific language governing permissions and
16  * limitations under the License.
17  *
18  */
19 
20 #pragma once
21 #ifndef VOTCA_XTP_DELTAQ_FILTER_H
22 #define VOTCA_XTP_DELTAQ_FILTER_H
23 
24 // Local VOTCA includes
25 #include "votca/xtp/qmfragment.h"
26 #include "votca/xtp/statefilter_base.h"
27 
28 namespace votca {
29 namespace xtp {
30 
31 /**
32     \brief ChargeTransfer_filter
33     tracks states according to how much charge is
34      on a fragment A and the rest of the molecule
35  */
36 
37 class DeltaQ_filter : public StateFilter_base {
38  public:
Identify()39   std::string Identify() const final { return "chargetransfer"; }
40 
41   void Initialize(const tools::Property& options) final;
42 
43   void Info(Logger& log) const final;
44 
NeedsInitialState()45   bool NeedsInitialState() const final { return false; }
46 
47   void UpdateHist(const Orbitals& orb, QMState state) final;
48 
49   std::vector<Index> CalcIndeces(const Orbitals& orb,
50                                  QMStateType type) const final;
51 
52   void WriteToCpt(CheckpointWriter& w) final;
53 
54   void ReadFromCpt(CheckpointReader& r) final;
55 
56  private:
57   QMFragment<double> fragment_;
58 };
59 
60 }  // namespace xtp
61 }  // namespace votca
62 
63 #endif  // VOTCA_XTP_DELTAQ_FILTER_H
64