fcddiabatization.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_FCDDIABATIZATION_H
#define VOTCA_XTP_FCDDIABATIZATION_H
 
#include "logger.h"
#include "votca/xtp/orbitals.h"
#include "votca/xtp/qmfragment.h"
#include "votca/xtp/qmtool.h"
#include <cstdio>
#include <votca/tools/property.h>
#include <votca/tools/types.h>
#include <votca/xtp/aobasis.h>
 
namespace votca {
namespace xtp {
 
class FCDDiabatization {
 public:
  FCDDiabatization();
 
  FCDDiabatization(Orbitals& orbitals1, Orbitals& orbitals2, Logger* log,
                   Index state_idx_1, Index state_idx_2, std::string qmstate,
                   std::vector<QMFragment<BSE_Population> > fragments)
      : orbitals1_(orbitals1),
        orbitals2_(orbitals2),
        pLog_(log),
        state_idx_1_(state_idx_1),
        state_idx_2_(state_idx_2),
        qmstate_str_(qmstate),
        fragments_(fragments) {};
 
  void configure();
 
  double calculate_coupling();
  const std::pair<double, double> adiabatic_energies() {
    return std::pair<double, double>(E1_, E2_);
  };
 
 private:
  Orbitals& orbitals1_;
  Orbitals& orbitals2_;
  QMStateType qmtype_;
  Logger* pLog_;
 
  AOBasis dftbasis_;
 
  Index state_idx_1_;
  Index state_idx_2_;
  std::string qmstate_str_;
 
  double E1_;
  double E2_;
 
  std::vector<QMFragment<BSE_Population> > fragments_;
};
}  // namespace xtp
}  // namespace votca
 
#endif  // VOTCA_XTP_FCDDIABATIZATION_H