/*
* 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_LOCALISATION_FILTER_H
#define VOTCA_XTP_LOCALISATION_FILTER_H
// Local VOTCA includes
#include "votca/xtp/qmfragment.h"
#include "votca/xtp/statefilter_base.h"
namespace votca {
namespace xtp {
/**
\brief Localisation_filter
tracks states according to how localised they are in a specific region
*/
class Localisation_filter : public StateFilter_base {
public:
std::string Identify() const final { return "localisation"; }
void Initialize(const tools::Property& options) final;
void Info(Logger& log) const final;
bool NeedsInitialState() const final { return false; }
void UpdateHist(const Orbitals& orb, QMState state) final;
std::vector<Index> CalcIndeces(const Orbitals& orb,
QMStateType type) const final;
void WriteToCpt(CheckpointWriter& w) final;
void ReadFromCpt(CheckpointReader& r) final;
private:
QMFragment<double> _fragment;
};
} // namespace xtp
} // namespace votca
#endif // VOTCA_XTP_LOCALISATION_FILTER_H