statefilter_base.h

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/*
 *            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_STATEFILTER_BASE_H
#define VOTCA_XTP_STATEFILTER_BASE_H
 
// Standard includes
#include <string>
 
// VOTCA includes
#include <votca/tools/property.h>
#include <votca/tools/types.h>
 
// Local VOTCA includes
#include "logger.h"
#include "orbitals.h"
 
namespace votca {
namespace xtp {
 
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_STATEFILTER_BASE_H