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make single function consistent with compute

This commit is contained in:
Axel Kohlmeyer 2020-08-07 00:04:59 -04:00
parent c6d5715ea1
commit 1d539ea787
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GPG Key ID: D9B44E93BF0C375A
2 changed files with 48 additions and 18 deletions
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33
src/USER-CGSDK/pair_lj_sdk_coul_long.cpp
View File

@ -593,17 +593,32 @@ double PairLJSDKCoulLong::single(int i, int j, int itype, int jtype,
if (rsq < cut_ljsq[itype][jtype]) { if (rsq < cut_ljsq[itype][jtype]) {
const int ljt = lj_type[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); if (ljt == LJ12_4) {
const double eps = epsilon[itype][jtype]; const double r4inv=r2inv*r2inv;
forcelj = r4inv*(lj1[itype][jtype]*r4inv*r4inv
- lj2[itype][jtype]);
forcelj = factor_lj * ljpref*eps * (ljpow1*pow(ratio,ljpow1) philj = r4inv*(lj3[itype][jtype]*r4inv*r4inv
- ljpow2*pow(ratio,ljpow2))/rsq; - lj4[itype][jtype]) - offset[itype][jtype];
philj = factor_lj * (ljpref*eps * (pow(ratio,ljpow1) - pow(ratio,ljpow2))
- 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];
} 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; fforce = (forcecoul + forcelj) * r2inv;

33
src/USER-CGSDK/pair_lj_sdk_coul_msm.cpp
View File

@ -257,17 +257,32 @@ double PairLJSDKCoulMSM::single(int i, int j, int itype, int jtype,
if (rsq < cut_ljsq[itype][jtype]) { if (rsq < cut_ljsq[itype][jtype]) {
const int ljt = lj_type[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); if (ljt == LJ12_4) {
const double eps = epsilon[itype][jtype]; const double r4inv=r2inv*r2inv;
forcelj = r4inv*(lj1[itype][jtype]*r4inv*r4inv
- lj2[itype][jtype]);
forcelj = factor_lj * ljpref*eps * (ljpow1*pow(ratio,ljpow1) philj = r4inv*(lj3[itype][jtype]*r4inv*r4inv
- ljpow2*pow(ratio,ljpow2))/rsq; - lj4[itype][jtype]) - offset[itype][jtype];
philj = factor_lj * (ljpref*eps * (pow(ratio,ljpow1) - pow(ratio,ljpow2))
- 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];
} 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; fforce = (forcecoul + forcelj) * r2inv;