/*
* 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"
/**
* \brief Small container to keep occupation of BSE states for each atom
*
*
*/
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