/*
* 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_DFTCOUPLING_H
#define VOTCA_XTP_DFTCOUPLING_H
#include <votca/xtp/couplingbase.h>
namespace votca {
namespace xtp {
/**
* \brief Evaluates electronic coupling elements
*
* B. Baumeier, J. Kirkpatrick, D. Andrienko,
* Phys. Chem. Chem. Phys., 12, 11103-11113, 2010
*
*/
class DFTcoupling : public CouplingBase {
public:
std::string Identify() const { return "dftcoupling"; }
void CalculateCouplings(const Orbitals& orbitalsA, const Orbitals& orbitalsB,
const Orbitals& orbitalsAB) override;
void Initialize(tools::Property&) override;
void Addoutput(tools::Property& type_summary, const Orbitals& orbitalsA,
const Orbitals& orbitalsB) const override;
private:
void WriteToProperty(tools::Property& type_summary, const Orbitals& orbitalsA,
const Orbitals& orbitalsB, Index a, Index b) const;
double getCouplingElement(Index levelA, Index levelB,
const Orbitals& orbitalsA,
const Orbitals& orbitalsB) const;
std::pair<int, Index> DetermineRangeOfStates(const Orbitals& orbital,
Index numberofstates) const;
Eigen::MatrixXd JAB;
double _degeneracy = 0.0;
Index _numberofstatesA = 1;
Index _numberofstatesB = 1;
std::pair<int, Index> Range_orbA;
std::pair<int, Index> Range_orbB;
};
} // namespace xtp
} // namespace votca
#endif // VOTCA_XTP_DFTCOUPLING_H