Merge pull request #480 from akohlmey/pair_morse_smooth_linear_bugfix (ce185242) · Commits · 郑智淋 / lammps

src/USER-MISC/pair_morse_smooth_linear.cpp

+5 −4

Original line number	Diff line number	Diff line
		@@ -104,7 +104,7 @@ void PairMorseSmoothLinear::compute(int eflag, int vflag)
		dexp = exp(-alpha[itype][jtype] * dr);

		fpartial = morse1[itype][jtype] * (dexp*dexp - dexp) / r;
		fpair = factor_lj * ( fpartial - der_at_cutoff[itype][jtype] / r);
		fpair = factor_lj * ( fpartial + der_at_cutoff[itype][jtype] / r);

		f[i][0] += delx*fpair;
		f[i][1] += dely*fpair;
		@@ -118,7 +118,7 @@ void PairMorseSmoothLinear::compute(int eflag, int vflag)
		if (eflag) {
		evdwl = d0[itype][jtype] * (dexpdexp - 2.0dexp) -
		offset[itype][jtype];
		evdwl += ( r - cut[itype][jtype] ) * der_at_cutoff[itype][jtype];
		evdwl -= ( r - cut[itype][jtype] ) * der_at_cutoff[itype][jtype];
		evdwl *= factor_lj;
		}

		@@ -349,10 +349,11 @@ double PairMorseSmoothLinear::single(int i, int j, int itype, int jtype, double
		r = sqrt(rsq);
		dr = r - r0[itype][jtype];
		dexp = exp(-alpha[itype][jtype] * dr);
		fforce = factor_lj * morse1[itype][jtype] * (dexp*dexp - dexp) / r;
		fforce = factor_lj * (morse1[itype][jtype] * (dexp*dexp - dexp)
		+ der_at_cutoff[itype][jtype]) / r;

		phi = d0[itype][jtype] * (dexpdexp - 2.0dexp) - offset[itype][jtype];
		dr = cut[itype][jtype] - r0[itype][jtype];
		dr = cut[itype][jtype] - r;
		phi += dr * der_at_cutoff[itype][jtype];

		return factor_lj*phi;