/*
* 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_COUPLINGBASE_H
#define VOTCA_XTP_COUPLINGBASE_H
#include <boost/format.hpp>
#include <votca/xtp/logger.h>
#include <votca/xtp/orbitals.h>
namespace votca {
namespace xtp {
/**
* \brief Base Class to derive DFT and BSE coupling from
*
*/
class CouplingBase {
public:
virtual void CalculateCouplings(const Orbitals& orbitalsA,
const Orbitals& orbitalsB,
const Orbitals& orbitalsAB) = 0;
virtual void Initialize(tools::Property&) = 0;
virtual void Addoutput(tools::Property& type_summary,
const Orbitals& orbitalsA,
const Orbitals& orbitalsB) const = 0;
void setLogger(Logger* pLog) { _pLog = pLog; }
protected:
Logger* _pLog;
void CheckAtomCoordinates(const Orbitals& orbitalsA,
const Orbitals& orbitalsB,
const Orbitals& orbitalsAB) const;
Eigen::MatrixXd CalculateOverlapMatrix(const Orbitals& orbitalsAB) const;
};
} // namespace xtp
} // namespace votca
#endif // VOTCA_XTP_COUPLINGBASE_H