Davidson.h

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/*
** This file is part of eOn.
**
** SPDX-License-Identifier: BSD-3-Clause
**
** Copyright (c) 2010--present, eOn Development Team
** All rights reserved.
**
** Repo:
** https://github.com/TheochemUI/eOn
*/
#pragma once
#include "Eigen.h"
#include "EonLogger.h"
 
#include "LowestEigenmode.h"
#include "Matter.h"
#include "Parameters.h"
 
namespace eonc {

class Davidson : public LowestEigenmode {
 
public:
  Davidson(std::shared_ptr<Matter> matter, const Parameters &params,
           std::shared_ptr<Potential> pot);
  ~Davidson() = default;
  void compute(std::shared_ptr<Matter> matter, AtomMatrix initialDirection);
  void compute(std::shared_ptr<Matter> matter, AtomMatrix initialDirection,
               const VectorXi &mobileAtoms);
  double getEigenvalue();
  AtomMatrix getEigenvector();
 
private:
  AtomMatrix lowestEv;
  double lowestEw;
  eonc::log::Scoped log;
};
 
} // namespace eonc
 
using eonc::Davidson;