/*
* 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_XTPDFT_H
#define __VOTCA_XTP_XTPDFT_H
#include <string>
#include <votca/xtp/dftengine.h>
#include <votca/xtp/orbitals.h>
#include <votca/xtp/polarsite.h>
#include <votca/xtp/qmpackage.h>
namespace votca {
namespace xtp {
/**
\brief Wrapper for the internal XTP DFT engine
*/
class XTPDFT : public QMPackage {
public:
std::string getPackageName() const override { return "xtp"; }
void Initialize(tools::Property& options) override;
bool WriteInputFile(const Orbitals& orbitals) override;
bool Run() override;
void CleanUp() override;
bool CheckLogFile();
bool ParseLogFile(Orbitals& orbitals) override;
bool ParseMOsFile(Orbitals& orbitals) override;
StaticSegment GetCharges() const override {
throw std::runtime_error(
"If you want partial charges just run the 'partialcharges' calculator");
}
Eigen::Matrix3d GetPolarizability() const override {
throw std::runtime_error(
"GetPolarizability() is not implemented for xtpdft");
}
private:
void WriteChargeOption() override { return; }
tools::Property _xtpdft_options;
Orbitals _orbitals;
};
} // namespace xtp
} // namespace votca
#endif /* __VOTCA_XTP_XTPDFT_H */