Hessian.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 "Matter.h"
#include "Parameters.h"
 
namespace eonc {
 
class Hessian {
public:
  Hessian(const Parameters &params, Matter *matter);
  ~Hessian() = default;
 
  MatrixXd getHessian(Matter *matterIn, const VectorXi &atomsIn);
  VectorXd getFreqs(Matter *matterIn, const VectorXi &atomsIn);
  //    VectorXd getModes(Matter *matterIn, VectorXi atomsIn);
  VectorXd removeZeroFreqs(const VectorXd &freqs);
 
private:
  Matter *matter;
  const Parameters &parameters;
 
  MatrixXd hessian;
  VectorXd freqs;
 
  VectorXi atoms;
  bool calculate();
  eonc::log::Scoped log;
};
 
} // namespace eonc
 
using eonc::Hessian;