80 lines
2.4 KiB
C++
80 lines
2.4 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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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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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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This pair style is written by Daniele Rapetti (iximiel@gmail.com)
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------------------------------------------------------------------------- */
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#ifdef PAIR_CLASS
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// clang-format off
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PairStyle(smatb/single,PairSMATBSingle);
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// clang-format on
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#else
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#ifndef LMP_PAIR_SMATB_SINGLE_H
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#define LMP_PAIR_SMATB_SINGLE_H
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#include "pair.h"
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namespace LAMMPS_NS {
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class PairSMATBSingle : public Pair {
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public:
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PairSMATBSingle(class LAMMPS *);
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~PairSMATBSingle() 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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double init_one(int, int) override;
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void write_restart(FILE *) override;
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void read_restart(FILE *) override;
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void write_restart_settings(FILE *) override;
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void read_restart_settings(FILE *) override;
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void write_data(FILE *) override;
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void write_data_all(FILE *) override;
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int pack_forward_comm(int, int *, double *, int, int *) override;
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void unpack_forward_comm(int, int, double *) override;
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int pack_reverse_comm(int, int, double *) override;
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void unpack_reverse_comm(int, int *, double *) override;
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protected:
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virtual void allocate();
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// allocated size of per-atom arrays
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int nmax;
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//allocated to store up calculation values
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double *on_eb{nullptr};
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// interaction radius, user-given
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double r0;
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// parameters user-given
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double p;
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double A;
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double q;
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double QSI;
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//cut offs, user given
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double cutOffStart;
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double cutOffEnd;
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//squared cut off end, calculated
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double cutOffEnd2;
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//polynomial for cutoff linking to zero: Ae^p substitution
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double a3;
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double a4;
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double a5;
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//polynomial for cutoff linking to zero: QSIe^q substitution
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double x3;
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double x4;
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double x5;
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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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