/*
* 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_STATEFILTERBASE_H
#define __VOTCA_XTP_STATEFILTERBASE_H
#include <string>
#include <votca/tools/property.h>
#include <votca/tools/types.h>
#include <votca/xtp/logger.h>
#include <votca/xtp/orbitals.h>
namespace votca {
namespace xtp {
/**
\brief Base Class for statefilter
*/
class StateFilter_base {
public:
StateFilter_base() = default;
virtual ~StateFilter_base() = default;
virtual std::string Identify() const = 0;
virtual void Initialize(const tools::Property&) = 0;
virtual void Info(Logger&) const = 0;
virtual bool NeedsInitialState() const = 0;
virtual void UpdateHist(const Orbitals&, QMState) = 0;
virtual std::vector<Index> CalcIndeces(const Orbitals&,
QMStateType) const = 0;
virtual void WriteToCpt(CheckpointWriter&) = 0;
virtual void ReadFromCpt(CheckpointReader&) = 0;
protected:
std::vector<Index> ReduceAndSortIndecesUp(const Eigen::VectorXd& overlap,
Index offset,
double threshold) const;
std::vector<Index> ReduceAndSortIndecesDown(const Eigen::VectorXd& overlap,
Index offset,
double threshold) const;
private:
template <bool larger>
std::vector<Index> ReduceAndSortIndeces(const Eigen::VectorXd& overlap,
Index offset, double threshold) const;
};
} // namespace xtp
} // namespace votca
#endif /* __VOTCA_XTP_STATEFILTERBASE_H */