/*
* Copyright 2016 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_GYRATION_H
#define VOTCA_XTP_GYRATION_H
#include <stdio.h>
#include <votca/xtp/density_integration.h>
#include <votca/xtp/logger.h>
#include <votca/xtp/orbitals.h>
namespace votca {
namespace xtp {
class Density2Gyration {
public:
Density2Gyration(Logger& log) : _log(log){};
std::string Identify() { return "density2gyration"; }
void Initialize(tools::Property& options);
void AnalyzeDensity(const Orbitals& orbitals);
private:
void ReportAnalysis(std::string label, const Gyrationtensor& gyro,
const Eigen::SelfAdjointEigenSolver<Eigen::Matrix3d>& es);
void AnalyzeGeometry(const QMMolecule& atoms);
QMState _state;
bool _dostateonly;
std::string _integrationmethod;
std::string _gridsize;
Logger& _log;
};
} // namespace xtp
} // namespace votca
#endif // VOTCA_XTP_GYRATION_H