Merge pull request #1101 from Pakketeretet2/bugfix-pair-morse-smooth-linear (e325c786) · Commits · 郑智淋 / lammps

src/USER-MISC/pair_morse_smooth_linear.cpp

+10 −7

Original line number	Diff line number	Diff line
		@@ -30,7 +30,6 @@ using namespace LAMMPS_NS;
		PairMorseSmoothLinear::PairMorseSmoothLinear(LAMMPS *lmp) : Pair(lmp)
		{
		writedata = 1;

		}

		/* ---------------------------------------------------------------------- */
		@@ -203,6 +202,14 @@ void PairMorseSmoothLinear::coeff(int narg, char **arg)
		alpha[i][j] = alpha_one;
		r0[i][j] = r0_one;
		cut[i][j] = cut_one;

		morse1[i][j] = 2.0d0[i][j]alpha[i][j];

		double alpha_dr = -alpha[i][j] * (cut[i][j] - r0[i][j]);

		offset[i][j] = d0[i][j] * (exp(2.0alpha_dr) - 2.0exp(alpha_dr));
		der_at_cutoff[i][j] = -2.0alpha[i][j]d0[i][j] * (exp(2.0*alpha_dr) - exp(alpha_dr));

		setflag[i][j] = 1;
		count++;
		}
		@@ -222,17 +229,13 @@ double PairMorseSmoothLinear::init_one(int i, int j)

		morse1[i][j] = 2.0d0[i][j]alpha[i][j];

		double alpha_dr = -alpha[i][j] * (cut[i][j] - r0[i][j]);

		offset[i][j] = d0[i][j] * (exp(2.0alpha_dr) - 2.0exp(alpha_dr));
		der_at_cutoff[i][j] = -2.0alpha[i][j]d0[i][j] * (exp(2.0*alpha_dr) - exp(alpha_dr));

		d0[j][i] = d0[i][j];
		alpha[j][i] = alpha[i][j];
		r0[j][i] = r0[i][j];
		morse1[j][i] = morse1[i][j];
		der_at_cutoff[j][i] = der_at_cutoff[i][j];
		offset[j][i] = offset[i][j];
		cut[j][i] = cut[i][j];

		return cut[i][j];
		}