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_GENCUBE_H
22 #define VOTCA_XTP_GENCUBE_H
23 
24 // Local VOTCA includes
25 #include "votca/xtp/logger.h"
26 #include "votca/xtp/qmstate.h"
27 #include "votca/xtp/qmtool.h"
28 
29 namespace votca {
30 namespace xtp {
31 class AOBasis;
32 
33 class GenCube final : public QMTool {
34  public:
35   GenCube() = default;
36 
37   ~GenCube() = default;
38 
Identify()39   std::string Identify() const { return "gencube"; }
40 
41  protected:
42   void ParseOptions(const tools::Property& user_options);
43   bool Run();
44 
45  private:
46   void calculateCube();
47   void subtractCubes();
48 
49   std::string orbfile_;
50   std::string output_file_;
51   std::string infile1_;
52   std::string infile2_;
53 
54   bool dostateonly_;
55 
56   double padding_;
57   Eigen::Array<Index, 3, 1> steps_;
58   QMState state_;
59   std::string mode_;
60   Logger log_;
61 };
62 
63 }  // namespace xtp
64 }  // namespace votca
65 
66 #endif  // VOTCA_XTP_GENCUBE_H
67