/*
* 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_EINTERNAL_H
#define VOTCA_XTP_EINTERNAL_H
// Local VOTCA includes
#include "votca/xtp/qmcalculator.h"
#include "votca/xtp/qmstate.h"
namespace votca {
namespace xtp {
class EInternal final : public QMCalculator {
public:
EInternal() = default;
~EInternal() = default;
std::string Identify() { return "einternal"; }
bool WriteToStateFile() const { return true; }
protected:
void ParseOptions(const tools::Property &user_options);
bool Evaluate(Topology &top);
private:
void ParseEnergies();
std::map<std::string, QMStateCarrierStorage<double> > _seg_U_xX_nN;
std::map<std::string, QMStateCarrierStorage<double> > _seg_U_nX_nN;
std::map<std::string, QMStateCarrierStorage<double> > _seg_U_xN_xX;
std::map<std::string, QMStateCarrierStorage<bool> > _seg_has_state;
std::map<std::string, bool> _has_seg;
std::string _energiesXML;
};
} // namespace xtp
} // namespace votca
#endif // VOTCA_XTP_EINTERNAL_H