fix initialization after restart bug (8fb356d9) · Commits · 郑智淋 / lammps

src/USER-MISC/pair_morse_smooth_linear.cpp

+3 −8

Original line number	Diff line number	Diff line
		@@ -201,14 +201,6 @@ 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++;
		}
		@@ -227,6 +219,9 @@ double PairMorseSmoothLinear::init_one(int i, int j)
		if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");

		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];