/*
* 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_POLARREGION_H
#define VOTCA_XTP_POLARREGION_H
#include <votca/xtp/eeinteractor.h>
#include <votca/xtp/energy_terms.h>
#include <votca/xtp/hist.h>
#include <votca/xtp/mmregion.h>
/**
* \brief defines a polar region and of interacting electrostatic and induction
* segments
*
*
*
*/
namespace votca {
namespace xtp {
class QMRegion;
class PolarRegion;
class StaticRegion;
class PolarRegion : public MMRegion<PolarSegment> {
public:
PolarRegion(Index id, Logger& log) : MMRegion<PolarSegment>(id, log) {}
std::string identify() const override { return "polar"; }
void Initialize(const tools::Property& prop) override;
bool Converged() const override;
void Evaluate(std::vector<std::unique_ptr<Region> >& regions) override;
void Reset() override;
double Etotal() const override { return _E_hist.back().Etotal(); }
void WriteToCpt(CheckpointWriter& w) const override;
void ReadFromCpt(CheckpointReader& r) override;
protected:
void AppendResult(tools::Property& prop) const override;
double InteractwithQMRegion(const QMRegion& region) override;
double InteractwithPolarRegion(const PolarRegion& region) override;
double InteractwithStaticRegion(const StaticRegion& region) override;
private:
void CalcInducedDipoles();
double StaticInteraction();
void PolarInteraction_scf();
double PolarEnergy_extern() const;
eeInteractor::E_terms PolarEnergy() const;
hist<Energy_terms> _E_hist;
double _deltaE = 1e-5;
double _deltaD = 1e-5;
Index _max_iter = 100;
double _exp_damp = 0.39;
};
} // namespace xtp
} // namespace votca
#endif /* VOTCA_XTP_MMREGION_H */