/*
* 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_DIIS_H
#define VOTCA_XTP_DIIS_H
#include <vector>
#include <votca/xtp/eigen.h>
namespace votca {
namespace xtp {
class DIIS {
public:
void Update(Index maxerrorindex, const Eigen::MatrixXd& errormatrix);
Eigen::VectorXd CalcCoeff();
void setHistLength(Index length) { _histlength = length; }
bool Info() { return success; }
private:
bool success = true;
Index _histlength;
std::vector<std::vector<double> > _Diis_Bs;
std::vector<Eigen::MatrixXd> _errormatrixhist;
};
} // namespace xtp
} // namespace votca
#endif // VOTCA_XTP_DIIS_H