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This commit is contained in:
Axel Kohlmeyer
2022-07-07 08:59:49 -04:00
parent efb0e63bf6
commit 54c5337d2d
1 changed files with 9 additions and 9 deletions
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18
src/EXTRA-PAIR/pair_coul_slater_long.cpp
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@ -116,14 +116,14 @@ void PairCoulSlaterLong::compute(int eflag, int vflag)
if (rsq < cut_coulsq) {
r2inv = 1.0/rsq;
r = sqrt(rsq);
grij = g_ewald * r;
expm2 = exp(-grij*grij);
t = 1.0 / (1.0 + EWALD_P*grij);
erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
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);
r = sqrt(rsq);
grij = g_ewald * r;
expm2 = exp(-grij*grij);
t = 1.0 / (1.0 + EWALD_P*grij);
erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
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*(1-slater_term);
fpair = forcecoul * r2inv;
@ -138,7 +138,7 @@ void PairCoulSlaterLong::compute(int eflag, int vflag)
}
if (eflag) {
ecoul = prefactor*(erfc - (1 + r/lamda)*exp(-2*r/lamda));
ecoul = prefactor*(erfc - (1 + r/lamda)*exp(-2*r/lamda));
if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor*(1.0-(1 + r/lamda)*exp(-2*r/lamda));
}