Loading src/USER-OMP/pair_tersoff_zbl_omp.cpp +5 −5 Original line number Diff line number Diff line Loading @@ -88,7 +88,7 @@ void PairTersoffZBLOMP::read_file(char *file) memory->sfree(params); params = NULL; nparams = 0; nparams = maxparam = 0; // open file on proc 0 Loading Loading @@ -204,8 +204,7 @@ void PairTersoffZBLOMP::read_file(char *file) params[nparams].powermint = int(params[nparams].powerm); if ( params[nparams].c < 0.0 || if (params[nparams].c < 0.0 || params[nparams].d < 0.0 || params[nparams].powern < 0.0 || params[nparams].beta < 0.0 || Loading @@ -214,6 +213,7 @@ void PairTersoffZBLOMP::read_file(char *file) params[nparams].bigr < 0.0 || params[nparams].bigd < 0.0 || params[nparams].bigd > params[nparams].bigr || params[nparams].lam1 < 0.0 || params[nparams].biga < 0.0 || params[nparams].powerm - params[nparams].powermint != 0.0 || (params[nparams].powermint != 3 && Loading Loading @@ -287,8 +287,8 @@ void PairTersoffZBLOMP::repulsive(Param *param, double rsq, double &fforce, 0.9423*0.5099*exp(-0.9423*r_ov_a) - 0.4029*0.2802*exp(-0.4029*r_ov_a) - 0.2016*0.02817*exp(-0.2016*r_ov_a)); double fforce_ZBL = premult*-rsq* phi + premult/r*dphi; double eng_ZBL = premult/r*phi; double fforce_ZBL = premult*-phi/rsq + premult*dphi/r; double eng_ZBL = premult*(1.0/r)*phi; // combine two parts with smoothing by Fermi-like function Loading Loading
src/USER-OMP/pair_tersoff_zbl_omp.cpp +5 −5 Original line number Diff line number Diff line Loading @@ -88,7 +88,7 @@ void PairTersoffZBLOMP::read_file(char *file) memory->sfree(params); params = NULL; nparams = 0; nparams = maxparam = 0; // open file on proc 0 Loading Loading @@ -204,8 +204,7 @@ void PairTersoffZBLOMP::read_file(char *file) params[nparams].powermint = int(params[nparams].powerm); if ( params[nparams].c < 0.0 || if (params[nparams].c < 0.0 || params[nparams].d < 0.0 || params[nparams].powern < 0.0 || params[nparams].beta < 0.0 || Loading @@ -214,6 +213,7 @@ void PairTersoffZBLOMP::read_file(char *file) params[nparams].bigr < 0.0 || params[nparams].bigd < 0.0 || params[nparams].bigd > params[nparams].bigr || params[nparams].lam1 < 0.0 || params[nparams].biga < 0.0 || params[nparams].powerm - params[nparams].powermint != 0.0 || (params[nparams].powermint != 3 && Loading Loading @@ -287,8 +287,8 @@ void PairTersoffZBLOMP::repulsive(Param *param, double rsq, double &fforce, 0.9423*0.5099*exp(-0.9423*r_ov_a) - 0.4029*0.2802*exp(-0.4029*r_ov_a) - 0.2016*0.02817*exp(-0.2016*r_ov_a)); double fforce_ZBL = premult*-rsq* phi + premult/r*dphi; double eng_ZBL = premult/r*phi; double fforce_ZBL = premult*-phi/rsq + premult*dphi/r; double eng_ZBL = premult*(1.0/r)*phi; // combine two parts with smoothing by Fermi-like function Loading
