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correct force and energy for excluded pairs

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This commit is contained in:
Axel Kohlmeyer
2022-07-07 08:59:08 -04:00
parent b8acd2e31d
commit 14299b36ba
1 changed files with 2 additions and 2 deletions
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src/EXTRA-PAIR/pair_coul_slater_long.cpp
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@ -124,7 +124,7 @@ void PairCoulSlaterLong::compute(int eflag, int vflag)
slater_term = exp(-2*r/lamda)*(1 + (2*r/lamda*(1+r/lamda)));
prefactor = qqrd2e * scale[itype][jtype] * qtmp*q[j]/r;
forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - slater_term);
if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor*(1-slater_term);
fpair = forcecoul * r2inv;
@ -139,7 +139,7 @@ void PairCoulSlaterLong::compute(int eflag, int vflag)
if (eflag) {
ecoul = prefactor*(erfc - (1 + r/lamda)*exp(-2*r/lamda));
if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor*(1.0-(1 + r/lamda)*exp(-2*r/lamda));
}
if (evflag) ev_tally(i,j,nlocal,newton_pair,