/*
* 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 XTP_GEOMETRY_OPTIMIZATION_H
#define XTP_GEOMETRY_OPTIMIZATION_H
#include <stdio.h>
#include <votca/xtp/bfgs-trm.h>
#include <votca/xtp/energy_costfunction.h>
#include <votca/xtp/gwbseengine.h>
#include <votca/xtp/logger.h>
#include <votca/xtp/qmatom.h>
#include <votca/xtp/qmstate.h>
namespace votca {
namespace xtp {
class GeometryOptimization {
public:
GeometryOptimization(GWBSEEngine& gwbse_engine, Orbitals& orbitals)
: _gwbse_engine(gwbse_engine),
_orbitals(orbitals){
};
void Initialize(tools::Property& options);
void setLog(Logger* pLog) { _pLog = pLog; }
void Evaluate();
private:
static void Report(const BFGSTRM& bfgstrm, const Forces& forces,
Logger& pLog);
static void WriteTrajectory(const std::string& filename, QMMolecule& atoms,
const BFGSTRM& bfgstrm);
QMState _opt_state;
std::string _optimizer;
std::string _trajfile;
GWBSEEngine& _gwbse_engine;
Orbitals& _orbitals;
Energy_costfunction::conv_paras _conv;
Index _max_iteration;
double _trust_radius;
tools::Property _statetracker_options;
tools::Property _force_options;
Logger* _pLog;
};
} // namespace xtp
} // namespace votca
#endif // VOTCA_XTP_GEOMETRY_OPTIMIZATION_H