polarregion.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_POLARREGION_H
#define VOTCA_XTP_POLARREGION_H
 
// VOTCA includes
#include <votca/tools/constants.h>
 
// Local VOTCA includes
#include "eeinteractor.h"
#include "energy_terms.h"
#include "hist.h"
#include "mmregion.h"

 
namespace votca {
namespace xtp {
class QMRegion;
class PolarRegion;
class StaticRegion;
class EwaldRegion;
 
class PolarRegion : public MMRegion<PolarSegment> {
 public:
  PolarRegion(Index id, Logger& log) : MMRegion<PolarSegment>(id, log) {}
 
  std::string identify() const override { return "polarregion"; }
 
  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(); }
 
  // Thole damping of this region's induced dipoles, which environment
  // screening must reuse to respond exactly as this region does.
  double ExpDamp() const { return exp_damp_; }
 
  // charge-response segments (see ChargeResponse) in this region
  bool hasChargeResponse() const;
  double CRWidth() const { return cr_width_; }
  bool CRTholeDipoles() const { return cr_thole_dipoles_; }
 
  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;
  double InteractwithEwaldRegion(const EwaldRegion& region) override;
 
 private:
  void CalcInducedDipoles();
  double StaticInteraction();
  void PolarInteraction_scf();
 
  double PolarEnergy_extern() const;
  eeInteractor::E_terms PolarEnergy() const;
  Index CalcPolDoF() const;
 
  Eigen::VectorXd CalcInducedDipoleInsideSegments() const;
  Eigen::VectorXd ReadInducedDipolesFromLastIteration() const;
 
  Eigen::VectorXd CalcInducedDipolesViaPCG(
      const Eigen::VectorXd& initial_guess);
  void WriteInducedDipolesToSegments(const Eigen::VectorXd& x);
 
  hist<Energy_terms> E_hist_;
  double deltaE_ = 1e-5;
  double deltaD_ = 1e-5;
  Index max_iter_ = 100;
  double exp_damp_ = 0.39;
  // charge-response options (bohr; Thole damping of their dipoles)
  double cr_width_ = 0.7 * tools::conv::ang2bohr;
  bool cr_thole_dipoles_ = false;
 
  // marks the sites of the charge-response segments with the options above
  void SetupChargeResponseSites();
  void LogAndStoreEnergies(Energy_terms e_contrib);
};
 
}  // namespace xtp
}  // namespace votca
 
#endif  // VOTCA_XTP_POLARREGION_H