/*
* Copyright 2009-2019 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_RATE_ENGINE_H
#define VOTCA_XTP_RATE_ENGINE_H
#include <votca/xtp/eigen.h>
#include <votca/xtp/qmpair.h>
#include <votca/xtp/qmstate.h>
namespace votca {
namespace xtp {
class Rate_Engine {
public:
struct PairRates {
double rate12 = 0.0;
double rate21 = 0.0;
};
Rate_Engine(double temperature, const Eigen::Vector3d& field)
: _temperature(temperature), _field(field){};
PairRates Rate(const QMPair& pair, QMStateType carriertype) const;
friend std::ostream& operator<<(std::ostream& out,
const Rate_Engine& rate_engine);
private:
double Marcusrate(double Jeff2, double deltaG, double reorg) const;
std::string _ratetype = "marcus";
double _temperature = 0.0; // units:Hartree
Eigen::Vector3d _field = Eigen::Vector3d::Zero(); // units:Hartree/bohr
};
} // namespace xtp
} // namespace votca
#endif // VOTCA_XTP_RATE_ENGINE_H