/*
* 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_DENSITY_FILTER_H
#define __VOTCA_XTP_DENSITY_FILTER_H
#include <votca/xtp/statefilter_base.h>
namespace votca {
namespace xtp {
/**
\brief density_filter
tracks states according to the difference of their density matrix to an
earlier state
*/
class Density_filter : public StateFilter_base {
public:
std::string Identify() const final { return "density"; }
void Initialize(const tools::Property& options) final;
void Info(Logger& log) const final;
void UpdateHist(const Orbitals& orb, QMState state) final;
bool NeedsInitialState() const final { return true; }
std::vector<Index> CalcIndeces(const Orbitals& orb,
QMStateType type) const final;
void WriteToCpt(CheckpointWriter& w) final;
void ReadFromCpt(CheckpointReader& r) final;
private:
Eigen::VectorXd CalculateDNorm(const Orbitals& orb, QMStateType type) const;
double _threshold = 0.0;
Eigen::MatrixXd _laststate_dmat;
};
} // namespace xtp
} // namespace votca
#endif /* __VOTCA_XTP_OSCILLATORSTRENGTH_FILTER_H */