70 lines
2.2 KiB
C++
70 lines
2.2 KiB
C++
/* ----------------------------------------------------------------------
|
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
|
https://www.lammps.org/, Sandia National Laboratories
|
|
LAMMPS development team: developers@lammps.org
|
|
|
|
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] = 0.0;
|
|
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]);
|
|
}
|
|
}
|
|
}
|