/*
* 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_MOLPOL_H
#define _VOTCA_XTP_MOLPOL_H
#include <stdio.h>
#include <votca/xtp/classicalsegment.h>
#include <votca/xtp/logger.h>
#include <votca/xtp/qmtool.h>
namespace votca {
namespace xtp {
class PolarRegion;
class MolPol : public QMTool {
public:
MolPol() : _input("", 0){};
~MolPol() override = default;
std::string Identify() override { return "molpol"; }
void Initialize(tools::Property& options) override;
bool Evaluate() override;
private:
void PrintPolarisation(const Eigen::Matrix3d& result) const;
Eigen::Matrix3d CalcClassicalPol(const PolarSegment& input) const;
Eigen::Vector3d Polarize(const PolarSegment& input,
const Eigen::Vector3d& ext_field) const;
Logger _log;
std::string _mps_output;
PolarSegment _input;
Eigen::Matrix3d _polarisation_target;
Eigen::VectorXd _weights;
tools::Property _polar_options;
double _tolerance_pol = 1e-4;
Index _max_iter = 1000;
};
} // namespace xtp
} // namespace votca
#endif