66 lines
1.6 KiB
C++
66 lines
1.6 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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This software is distributed under the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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/*
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Copyright 2021 Yury Lysogorskiy^1, Cas van der Oord^2, Anton Bochkarev^1,
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Sarath Menon^1, Matteo Rinaldi^1, Thomas Hammerschmidt^1, Matous Mrovec^1,
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Aidan Thompson^3, Gabor Csanyi^2, Christoph Ortner^4, Ralf Drautz^1
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^1: Ruhr-University Bochum, Bochum, Germany
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^2: University of Cambridge, Cambridge, United Kingdom
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^3: Sandia National Laboratories, Albuquerque, New Mexico, USA
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^4: University of British Columbia, Vancouver, BC, Canada
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*/
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//
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// Created by Lysogorskiy Yury on 27.02.20.
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//
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#ifdef PAIR_CLASS
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// clang-format off
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PairStyle(pace,PairPACE);
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// clang-format on
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#else
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#ifndef LMP_PAIR_PACE_H
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#define LMP_PAIR_PACE_H
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#include "pair.h"
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namespace LAMMPS_NS {
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class PairPACE : public Pair {
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public:
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PairPACE(class LAMMPS *);
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~PairPACE() override;
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void compute(int, int) override;
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void settings(int, char **) override;
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void coeff(int, char **) override;
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void init_style() override;
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double init_one(int, int) override;
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void *extract(const char *, int &) override;
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protected:
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struct ACEImpl *aceimpl;
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virtual void allocate();
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double **scale;
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bool recursive; // "recursive" option for ACERecursiveEvaluator
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int chunksize;
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};
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} // namespace LAMMPS_NS
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#endif
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#endif
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