Loading src/USER-CGSDK/pair_lj_sdk_coul_long.cpp +25 −10 Original line number Diff line number Diff line Loading @@ -593,17 +593,32 @@ double PairLJSDKCoulLong::single(int i, int j, int itype, int jtype, if (rsq < cut_ljsq[itype][jtype]) { const int ljt = lj_type[itype][jtype]; const double ljpow1 = lj_pow1[ljt]; const double ljpow2 = lj_pow2[ljt]; const double ljpref = lj_prefact[ljt]; const double ratio = sigma[itype][jtype]/sqrt(rsq); const double eps = epsilon[itype][jtype]; if (ljt == LJ12_4) { const double r4inv=r2inv*r2inv; forcelj = r4inv*(lj1[itype][jtype]*r4inv*r4inv - lj2[itype][jtype]); philj = r4inv*(lj3[itype][jtype]*r4inv*r4inv - lj4[itype][jtype]) - offset[itype][jtype]; } else if (ljt == LJ9_6) { const double r3inv = r2inv*sqrt(r2inv); const double r6inv = r3inv*r3inv; forcelj = r6inv*(lj1[itype][jtype]*r3inv - lj2[itype][jtype]); philj = r6inv*(lj3[itype][jtype]*r3inv - lj4[itype][jtype]) - offset[itype][jtype]; forcelj = factor_lj * ljpref*eps * (ljpow1*pow(ratio,ljpow1) - ljpow2*pow(ratio,ljpow2))/rsq; philj = factor_lj * (ljpref*eps * (pow(ratio,ljpow1) - pow(ratio,ljpow2)) - offset[itype][jtype]); } else if (ljt == LJ12_6) { const double r6inv = r2inv*r2inv*r2inv; forcelj = r6inv*(lj1[itype][jtype]*r6inv - lj2[itype][jtype]); philj = r6inv*(lj3[itype][jtype]*r6inv - lj4[itype][jtype]) - offset[itype][jtype]; } forcelj *= factor_lj; philj *= factor_lj; } fforce = (forcecoul + forcelj) * r2inv; Loading src/USER-CGSDK/pair_lj_sdk_coul_msm.cpp +25 −10 Original line number Diff line number Diff line Loading @@ -257,17 +257,32 @@ double PairLJSDKCoulMSM::single(int i, int j, int itype, int jtype, if (rsq < cut_ljsq[itype][jtype]) { const int ljt = lj_type[itype][jtype]; const double ljpow1 = lj_pow1[ljt]; const double ljpow2 = lj_pow2[ljt]; const double ljpref = lj_prefact[ljt]; const double ratio = sigma[itype][jtype]/sqrt(rsq); const double eps = epsilon[itype][jtype]; if (ljt == LJ12_4) { const double r4inv=r2inv*r2inv; forcelj = r4inv*(lj1[itype][jtype]*r4inv*r4inv - lj2[itype][jtype]); philj = r4inv*(lj3[itype][jtype]*r4inv*r4inv - lj4[itype][jtype]) - offset[itype][jtype]; } else if (ljt == LJ9_6) { const double r3inv = r2inv*sqrt(r2inv); const double r6inv = r3inv*r3inv; forcelj = r6inv*(lj1[itype][jtype]*r3inv - lj2[itype][jtype]); philj = r6inv*(lj3[itype][jtype]*r3inv - lj4[itype][jtype]) - offset[itype][jtype]; forcelj = factor_lj * ljpref*eps * (ljpow1*pow(ratio,ljpow1) - ljpow2*pow(ratio,ljpow2))/rsq; philj = factor_lj * (ljpref*eps * (pow(ratio,ljpow1) - pow(ratio,ljpow2)) - offset[itype][jtype]); } else if (ljt == LJ12_6) { const double r6inv = r2inv*r2inv*r2inv; forcelj = r6inv*(lj1[itype][jtype]*r6inv - lj2[itype][jtype]); philj = r6inv*(lj3[itype][jtype]*r6inv - lj4[itype][jtype]) - offset[itype][jtype]; } forcelj *= factor_lj; philj *= factor_lj; } fforce = (forcecoul + forcelj) * r2inv; Loading Loading
src/USER-CGSDK/pair_lj_sdk_coul_long.cpp +25 −10 Original line number Diff line number Diff line Loading @@ -593,17 +593,32 @@ double PairLJSDKCoulLong::single(int i, int j, int itype, int jtype, if (rsq < cut_ljsq[itype][jtype]) { const int ljt = lj_type[itype][jtype]; const double ljpow1 = lj_pow1[ljt]; const double ljpow2 = lj_pow2[ljt]; const double ljpref = lj_prefact[ljt]; const double ratio = sigma[itype][jtype]/sqrt(rsq); const double eps = epsilon[itype][jtype]; if (ljt == LJ12_4) { const double r4inv=r2inv*r2inv; forcelj = r4inv*(lj1[itype][jtype]*r4inv*r4inv - lj2[itype][jtype]); philj = r4inv*(lj3[itype][jtype]*r4inv*r4inv - lj4[itype][jtype]) - offset[itype][jtype]; } else if (ljt == LJ9_6) { const double r3inv = r2inv*sqrt(r2inv); const double r6inv = r3inv*r3inv; forcelj = r6inv*(lj1[itype][jtype]*r3inv - lj2[itype][jtype]); philj = r6inv*(lj3[itype][jtype]*r3inv - lj4[itype][jtype]) - offset[itype][jtype]; forcelj = factor_lj * ljpref*eps * (ljpow1*pow(ratio,ljpow1) - ljpow2*pow(ratio,ljpow2))/rsq; philj = factor_lj * (ljpref*eps * (pow(ratio,ljpow1) - pow(ratio,ljpow2)) - offset[itype][jtype]); } else if (ljt == LJ12_6) { const double r6inv = r2inv*r2inv*r2inv; forcelj = r6inv*(lj1[itype][jtype]*r6inv - lj2[itype][jtype]); philj = r6inv*(lj3[itype][jtype]*r6inv - lj4[itype][jtype]) - offset[itype][jtype]; } forcelj *= factor_lj; philj *= factor_lj; } fforce = (forcecoul + forcelj) * r2inv; Loading
src/USER-CGSDK/pair_lj_sdk_coul_msm.cpp +25 −10 Original line number Diff line number Diff line Loading @@ -257,17 +257,32 @@ double PairLJSDKCoulMSM::single(int i, int j, int itype, int jtype, if (rsq < cut_ljsq[itype][jtype]) { const int ljt = lj_type[itype][jtype]; const double ljpow1 = lj_pow1[ljt]; const double ljpow2 = lj_pow2[ljt]; const double ljpref = lj_prefact[ljt]; const double ratio = sigma[itype][jtype]/sqrt(rsq); const double eps = epsilon[itype][jtype]; if (ljt == LJ12_4) { const double r4inv=r2inv*r2inv; forcelj = r4inv*(lj1[itype][jtype]*r4inv*r4inv - lj2[itype][jtype]); philj = r4inv*(lj3[itype][jtype]*r4inv*r4inv - lj4[itype][jtype]) - offset[itype][jtype]; } else if (ljt == LJ9_6) { const double r3inv = r2inv*sqrt(r2inv); const double r6inv = r3inv*r3inv; forcelj = r6inv*(lj1[itype][jtype]*r3inv - lj2[itype][jtype]); philj = r6inv*(lj3[itype][jtype]*r3inv - lj4[itype][jtype]) - offset[itype][jtype]; forcelj = factor_lj * ljpref*eps * (ljpow1*pow(ratio,ljpow1) - ljpow2*pow(ratio,ljpow2))/rsq; philj = factor_lj * (ljpref*eps * (pow(ratio,ljpow1) - pow(ratio,ljpow2)) - offset[itype][jtype]); } else if (ljt == LJ12_6) { const double r6inv = r2inv*r2inv*r2inv; forcelj = r6inv*(lj1[itype][jtype]*r6inv - lj2[itype][jtype]); philj = r6inv*(lj3[itype][jtype]*r6inv - lj4[itype][jtype]) - offset[itype][jtype]; } forcelj *= factor_lj; philj *= factor_lj; } fforce = (forcecoul + forcelj) * r2inv; Loading
