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pair_quip.h
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Wed, Sep 4, 05:43
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rLAMMPS lammps
pair_quip.h
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle(quip,PairQUIP)
#else
#ifndef LMP_PAIR_QUIP_H
#define LMP_PAIR_QUIP_H
#include "pair.h"
extern "C"
{
void quip_lammps_wrapper(int*, int*, int*,
int*, int*, int*,
int*, int*, double*,
int*, int*, double*,
double*, double*, double*, double*, double*);
void quip_lammps_potential_initialise(int*, int*, double*, char*, int*, char*, int*);
}
namespace LAMMPS_NS {
class PairQUIP : public Pair {
public:
PairQUIP(class LAMMPS *);
~PairQUIP();
void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
void init_style();
double init_one(int, int);
void allocate();
private:
double cutoff;
int* quip_potential;
int n_quip_potential;
int *map; // mapping from atom types to elements
char *quip_file; // mapping from atom types to elements
int n_quip_file;
char *quip_string; // mapping from atom types to elements
int n_quip_string;
};
}
#endif
#endif
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