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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.
------------------------------------------------------------------------- */
#include "pair_rebo_omp.h"
#include "error.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
PairREBOOMP::PairREBOOMP(LAMMPS *lmp) : PairAIREBOOMP(lmp) {
variant = REBO_2;
}
/* ----------------------------------------------------------------------
global settings
------------------------------------------------------------------------- */
void PairREBOOMP::settings(int narg, char ** /* arg */)
{
if (narg != 0) error->all(FLERR,"Illegal pair_style command");
cutlj = 0.0;
ljflag = torflag = 0;
}
/* ----------------------------------------------------------------------
initialize spline knot values
------------------------------------------------------------------------- */
void PairREBOOMP::spline_init() {
PairAIREBO::spline_init();
PCCf[0][2] = 0.007860700254745;
PCCf[0][3] = 0.016125364564267;
PCCf[1][1] = 0.003026697473481;
PCCf[1][2] = 0.006326248241119;
PCCf[2][0] = 0.;
PCCf[2][1] = 0.003179530830731;
for (int nH = 0; nH < 4; nH++) {
for (int nC = 0; nC < 4; nC++) {
double y[4] = {0}, y1[4] = {0}, y2[4] = {0};
y[0] = PCCf[nC][nH];
y[1] = PCCf[nC][nH+1];
y[2] = PCCf[nC+1][nH];
y[3] = PCCf[nC+1][nH+1];
Spbicubic_patch_coeffs(nC, nC+1, nH, nH+1, y, y1, y2, &pCC[nC][nH][0]);
y[0] = PCHf[nC][nH];
y[1] = PCHf[nC][nH+1];
y[2] = PCHf[nC+1][nH];
y[3] = PCHf[nC+1][nH+1];
Spbicubic_patch_coeffs(nC, nC+1, nH, nH+1, y, y1, y2, &pCH[nC][nH][0]);
}
}
}