bse_population.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_BSE_POPULATION_H
#define VOTCA_XTP_BSE_POPULATION_H
 
// Local VOTCA includes
#include "checkpoint.h"
#include "eigen.h"
 
namespace votca {
namespace xtp {
struct BSE_Population {
  Eigen::VectorXd H;
  Eigen::VectorXd E;
  double Gs = 0;
 
  void Initialize(Index size) {
    H = Eigen::VectorXd::Zero(size);
    E = Eigen::VectorXd::Zero(size);
    Gs = 0;
  }
 
  void WriteToCpt(CheckpointWriter& w) const {
    w(H, "holeinfo");
    w(E, "electroninfo");
    w(Gs, "groundstate");
  }
 
  void ReadFromCpt(CheckpointReader& r) {
    r(H, "holeinfo");
    r(E, "electroninfo");
    r(Gs, "groundstate");
  }
 
  friend std::ostream& operator<<(std::ostream& out,
                                  const BSE_Population& pop) {
    if (pop.H.size() < 1) {
      return out;
    }
    Eigen::VectorXd diff = pop.H + pop.E;
    out << "GroundstateCharge:" << pop.Gs << "\n";
    out << "Index hole electron dQ Qeff\n";
    for (Index i = 0; i < pop.H.size(); ++i) {
      out << i << " " << pop.H(i) << " " << pop.E(i) << " " << diff(i) << " "
          << diff(i) + pop.Gs << "\n";
    }
    return out;
  }
};
 
}  // namespace xtp
}  // namespace votca
 
#endif  // VOTCA_XTP_BSE_POPULATION_H