forked from lijiext/lammps
make single function consistent with compute
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c6d5715ea1
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1d539ea787
src/USER-CGSDK
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@ -593,17 +593,32 @@ double PairLJSDKCoulLong::single(int i, int j, int itype, int jtype,
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if (rsq < cut_ljsq[itype][jtype]) {
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const int ljt = lj_type[itype][jtype];
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const double ljpow1 = lj_pow1[ljt];
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const double ljpow2 = lj_pow2[ljt];
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const double ljpref = lj_prefact[ljt];
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const double ratio = sigma[itype][jtype]/sqrt(rsq);
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const double eps = epsilon[itype][jtype];
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if (ljt == LJ12_4) {
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const double r4inv=r2inv*r2inv;
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forcelj = r4inv*(lj1[itype][jtype]*r4inv*r4inv
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- lj2[itype][jtype]);
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forcelj = factor_lj * ljpref*eps * (ljpow1*pow(ratio,ljpow1)
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- ljpow2*pow(ratio,ljpow2))/rsq;
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philj = factor_lj * (ljpref*eps * (pow(ratio,ljpow1) - pow(ratio,ljpow2))
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- offset[itype][jtype]);
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philj = r4inv*(lj3[itype][jtype]*r4inv*r4inv
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- lj4[itype][jtype]) - offset[itype][jtype];
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} else if (ljt == LJ9_6) {
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const double r3inv = r2inv*sqrt(r2inv);
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const double r6inv = r3inv*r3inv;
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forcelj = r6inv*(lj1[itype][jtype]*r3inv
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- lj2[itype][jtype]);
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philj = r6inv*(lj3[itype][jtype]*r3inv
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- lj4[itype][jtype]) - offset[itype][jtype];
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} else if (ljt == LJ12_6) {
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const double r6inv = r2inv*r2inv*r2inv;
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forcelj = r6inv*(lj1[itype][jtype]*r6inv
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- lj2[itype][jtype]);
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philj = r6inv*(lj3[itype][jtype]*r6inv
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- lj4[itype][jtype]) - offset[itype][jtype];
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}
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forcelj *= factor_lj;
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philj *= factor_lj;
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}
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fforce = (forcecoul + forcelj) * r2inv;
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@ -257,17 +257,32 @@ double PairLJSDKCoulMSM::single(int i, int j, int itype, int jtype,
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if (rsq < cut_ljsq[itype][jtype]) {
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const int ljt = lj_type[itype][jtype];
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const double ljpow1 = lj_pow1[ljt];
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const double ljpow2 = lj_pow2[ljt];
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const double ljpref = lj_prefact[ljt];
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const double ratio = sigma[itype][jtype]/sqrt(rsq);
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const double eps = epsilon[itype][jtype];
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if (ljt == LJ12_4) {
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const double r4inv=r2inv*r2inv;
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forcelj = r4inv*(lj1[itype][jtype]*r4inv*r4inv
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- lj2[itype][jtype]);
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forcelj = factor_lj * ljpref*eps * (ljpow1*pow(ratio,ljpow1)
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- ljpow2*pow(ratio,ljpow2))/rsq;
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philj = factor_lj * (ljpref*eps * (pow(ratio,ljpow1) - pow(ratio,ljpow2))
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- offset[itype][jtype]);
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philj = r4inv*(lj3[itype][jtype]*r4inv*r4inv
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- lj4[itype][jtype]) - offset[itype][jtype];
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} else if (ljt == LJ9_6) {
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const double r3inv = r2inv*sqrt(r2inv);
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const double r6inv = r3inv*r3inv;
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forcelj = r6inv*(lj1[itype][jtype]*r3inv
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- lj2[itype][jtype]);
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philj = r6inv*(lj3[itype][jtype]*r3inv
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- lj4[itype][jtype]) - offset[itype][jtype];
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} else if (ljt == LJ12_6) {
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const double r6inv = r2inv*r2inv*r2inv;
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forcelj = r6inv*(lj1[itype][jtype]*r6inv
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- lj2[itype][jtype]);
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philj = r6inv*(lj3[itype][jtype]*r6inv
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- lj4[itype][jtype]) - offset[itype][jtype];
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}
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forcelj *= factor_lj;
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philj *= factor_lj;
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}
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fforce = (forcecoul + forcelj) * r2inv;
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