/*
* Copyright 2009-2020 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_ANDERSON_MIXING_H
#define VOTCA_XTP_ANDERSON_MIXING_H
// Standard includes
#include <vector>
// Local VOTCA includes
#include "eigen.h"
namespace votca {
namespace xtp {
/**
* \brief Anderson mixing as convergence acceleration in SCF/fixed point
* problems
*
* Keeps a history of input and output solution vectors during a self-consistent
* fixed-point procedure and determines a new solution from an optimized mixing.
* Requires specification of the order of the method (maximum history to take)
* and a mixing parameter.
*
* B. Baumeier, Diploma Thesis, Appendix C (2005)
*
* I. Ramiere and T. Helfer, Iterative Residual-Based Vector Methods to
* Accelerate Fixed Point Iterations, Comput. Math. Appl. 70, 2210 (2015)
*/
class Anderson {
public:
const Eigen::VectorXd MixHistory();
void UpdateOutput(const Eigen::VectorXd &newOutput);
void UpdateInput(const Eigen::VectorXd &newInput);
void Configure(const Index order, const double alpha);
private:
std::vector<Eigen::VectorXd> _input;
std::vector<Eigen::VectorXd> _output;
double _alpha = 0.7;
Index _order = 25;
};
} // namespace xtp
} // namespace votca
#endif // VOTCA_XTP_ANDERSON_MIXING_H