1b92569187
- rename idx_rho_max -> idx_ms_combs_max, d_idx_rho_count ->d_idx_ms_combs_count, d_offsets->d_func_inds - remove d_ctildes, add d_gen_cgs and d_coeffs - use ACEBBasisFunction - update TagPairPACEComputeRho and TagPairPACEComputeWeights - pair_pace_extrapolation.h/cpp: add chunksize option
67 lines
1.6 KiB
C++
67 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 2022 Yury Lysogorskiy^1, Anton Bochkarev^1, Matous Mrovec^1, Ralf Drautz^1
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^1: Ruhr-University Bochum, Bochum, Germany
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*/
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//
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// Created by Lysogorskiy Yury on 1.01.22.
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//
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#ifdef PAIR_CLASS
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// clang-format off
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PairStyle(pace/extrapolation,PairPACEExtrapolation)
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// clang-format on
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#else
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#ifndef LMP_PAIR_PACE_AL_H
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#define LMP_PAIR_PACE_AL_H
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#include "pair.h"
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#include <vector>
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namespace LAMMPS_NS {
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class PairPACEExtrapolation : public Pair {
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public:
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PairPACEExtrapolation(class LAMMPS *);
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~PairPACEExtrapolation() 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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void *extract_peratom(const char *, int &) override;
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protected:
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struct ACEALImpl *aceimpl;
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int nmax;
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virtual void allocate();
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std::vector<std::string> element_names; // list of elements (used by dump pace/extrapolation)
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double *extrapolation_grade_gamma; //per-atom gamma value
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int flag_compute_extrapolation_grade;
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double **scale;
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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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