BoostAutoDiff.h

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/******************************************************************************
 * Copyright (c) 2021.                                                        *
 * The Regents of the University of Michigan and DFT-EFE developers.          *
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 * This file is part of the DFT-EFE code.                                     *
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 * DFT-EFE is free software: you can redistribute it and/or modify            *
 *   it under the terms of the Lesser GNU General Public License as           *
 *   published by the Free Software Foundation, either version 3 of           *
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 *   See the Lesser GNU General Public License for more details.              *
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/*
 * @author Avirup Sircar
 */
 
#include <vector>
#include <utils/Point.h>
 
namespace dftefe
{
  namespace atoms
  {
    double
    getValueBoostAutoDiff(const utils::Point &       point,
                          const utils::Point &       origin,
                          const std::vector<double> &coeffVec,
                          const double               smoothness,
                          const double               cutoff,
                          const int                  l,
                          const int                  m,
                          const double               polarAngleTolerance);
 
    std::vector<double>
    getGradientValueBoostAutoDiff(const utils::Point &       point,
                                  const utils::Point &       origin,
                                  const std::vector<double> &coeffVec,
                                  const double               smoothness,
                                  const double               cutoff,
                                  const int                  l,
                                  const int                  m,
                                  const double polarAngleTolerance);
 
    std::vector<double>
    getHessianValueBoostAutoDiff(const utils::Point &       point,
                                 const utils::Point &       origin,
                                 const std::vector<double> &coeffVec,
                                 const double               smoothness,
                                 const double               cutoff,
                                 const int                  l,
                                 const int                  m,
                                 const double polarAngleTolerance);
  } // namespace atoms
} // namespace dftefe