/*
* 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_ENERGY_COSTFUNCTION_H
#define VOTCA_XTP_ENERGY_COSTFUNCTION_H
#include <votca/xtp/optimiser_costfunction.h>
#include "forces.h"
#include "orbitals.h"
namespace votca {
namespace xtp {
class Energy_costfunction : public Optimiser_costfunction {
public:
struct conv_paras {
double deltaE;
double RMSForce;
double MaxForce;
double RMSStep;
double MaxStep;
Index maxforceindex = 0;
Index maxstepindex = 0;
};
Energy_costfunction(GWBSEEngine& gwbse_engine, StateTracker& tracker,
Orbitals& orbitals, Forces& force_engine)
: _gwbse_engine(gwbse_engine),
_tracker(tracker),
_orbitals(orbitals),
_force_engine(force_engine){};
double EvaluateCost(const Eigen::VectorXd& parameters) override;
Eigen::VectorXd EvaluateGradient(const Eigen::VectorXd& parameters) override;
Index NumParameters() const override {
return Index(_orbitals.QMAtoms().size() * 3);
};
bool Converged(const Eigen::VectorXd& delta_parameters, double delta_cost,
const Eigen::VectorXd& gradient) override;
void ForcesReport() const { return _force_engine.Report(); }
const conv_paras& getConvParas() const { return _convpara; }
void setConvergenceParameters(const conv_paras& convergence) {
_convpara = convergence;
}
void setLog(Logger* pLog) { _pLog = pLog; }
void Report(const conv_paras& val);
static void Vector2QMAtoms(const Eigen::VectorXd& pos, QMMolecule& atoms);
static Eigen::VectorXd QMAtoms2Vector(QMMolecule& atoms);
static Eigen::VectorXd Write3XMatrixToVector(const Eigen::MatrixX3d& matrix);
private:
static std::string Converged(double val, double limit);
GWBSEEngine& _gwbse_engine;
StateTracker& _tracker;
Orbitals& _orbitals;
Forces& _force_engine;
Index _iteration = 0;
double _energy;
conv_paras _convpara;
Logger* _pLog;
};
} // namespace xtp
} // namespace votca
#endif // VOTCA_XTP_ENERGY_COSTFUNCTION_H