diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp index 6c9e7065de..00108e7f2d 100644 --- a/src/MANYBODY/pair_airebo.cpp +++ b/src/MANYBODY/pair_airebo.cpp @@ -158,7 +158,7 @@ void PairAIREBO::settings(int narg, char **arg) // this one parameter for C-C interactions is different in AIREBO vs REBO // see Favata, Micheletti, Ryu, Pugno, Comp Phys Comm (2016) - + PCCf_2_0 = -0.0276030; } @@ -2134,7 +2134,7 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag, realrij[0] = x[atomi][0] - x[atomj][0]; realrij[1] = x[atomi][1] - x[atomj][1]; realrij[2] = x[atomi][2] - x[atomj][2]; - realrijmag = sqrt(realrij[0] * realrij[0] + realrij[1] * realrij[1] + realrijmag = sqrt(realrij[0] * realrij[0] + realrij[1] * realrij[1] + realrij[2] * realrij[2]); REBO_neighs = REBO_firstneigh[i]; @@ -2479,7 +2479,7 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag, fj[1] -= rijmbr * (fil[1] - (realrij[1] * realrij[0] * fil[0] + realrij[1] * realrij[1] * fil[1] + realrij[1] * realrij[2] * fil[2]) / (realrijmag * realrijmag)); fj[2] -= rijmbr * (fil[2] - (realrij[2] * realrij[0] * fil[0] + realrij[2] * realrij[1] * fil[1] + realrij[2] * realrij[2] * fil[2]) / (realrijmag * realrijmag)); - + tmp2 = VA*.5*(tmp*wjl*g*exp(lamdaijl)*4.0*kronecker(jtype,1)); fj[0] += tmp2*(rjl[0]/rjlmag); fj[1] += tmp2*(rjl[1]/rjlmag);