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_AMPLITUDE_INTEGRATION_H
22 #define VOTCA_XTP_AMPLITUDE_INTEGRATION_H
23 
24 // Local VOTCA includes
25 #include "aobasis.h"
26 #include "eigen.h"
27 #include "regular_grid.h"
28 
29 namespace votca {
30 namespace xtp {
31 
32 template <class Grid>
33 class AmplitudeIntegration {
34  public:
AmplitudeIntegration(const Grid & grid)35   explicit AmplitudeIntegration(const Grid& grid) : grid_(grid){};
36 
37   std::vector<std::vector<double> > IntegrateAmplitude(
38       const Eigen::VectorXd& amplitude);
39 
40  private:
41   std::vector<std::vector<double> > SetupAmplitudeContainer();
42   const Grid grid_;
43 };
44 
45 }  // namespace xtp
46 }  // namespace votca
47 #endif  // VOTCA_XTP_AMPLITUDE_INTEGRATION_H
48