couplingbase.h

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/*
 *            Copyright 2009-2020 The VOTCA Development Team
 *                       (http://www.votca.org)
 *
 *      Licensed under the Apache License, Version 2.0 (the "License")
 *
 * You may not use this file except in compliance with the License.
 * You may obtain a copy of the License at
 *
 *              http://www.apache.org/licenses/LICENSE-2.0
 *
 * Unless required by applicable law or agreed to in writing, software
 * distributed under the License is distributed on an "AS IS" BASIS,
 * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
 * See the License for the specific language governing permissions and
 * limitations under the License.
 *
 */
 
#pragma once
#ifndef VOTCA_XTP_COUPLINGBASE_H
#define VOTCA_XTP_COUPLINGBASE_H
 
// Third party includes
#include <boost/format.hpp>
 
// Local VOTCA includes
#include "logger.h"
#include "orbitals.h"
 
namespace votca {
namespace xtp {
 
class CouplingBase {
 public:
  virtual void CalculateCouplings(const Orbitals& orbitalsA,
                                  const Orbitals& orbitalsB,
                                  const Orbitals& orbitalsAB) = 0;
 
  virtual void Initialize(tools::Property&) = 0;
 
  virtual void Addoutput(tools::Property& type_summary,
                         const Orbitals& orbitalsA,
                         const Orbitals& orbitalsB) const = 0;
 
  void setLogger(Logger* pLog) { pLog_ = pLog; }
 
 protected:
  Logger* pLog_;
  void CheckAtomCoordinates(const Orbitals& orbitalsA,
                            const Orbitals& orbitalsB,
                            const Orbitals& orbitalsAB) const;
 
  Eigen::MatrixXd CalculateOverlapMatrix(const Orbitals& orbitalsAB) const;
};
 
}  // namespace xtp
}  // namespace votca
 
#endif  // VOTCA_XTP_COUPLINGBASE_H