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add more casts to double for table lookup

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This commit is contained in:
Axel Kohlmeyer
2025-06-25 12:12:07 -04:00
parent 5d3a080db7
commit 4bd0258bfd
1 changed files with 2 additions and 2 deletions
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src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp
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@ -321,8 +321,8 @@ double PairLJLongCoulLongDielectric::single(int i, int j, int itype, int jtype,
const int k = (t.i & ncoulmask) >> ncoulshiftbits;
double f = (rsq - rtable[k]) * drtable[k], qiqj = q[i] * q[j];
t.f = (1.0 - factor_coul) * (ctable[k] + f * dctable[k]);
force_coul = qiqj * (ftable[k] + f * dftable[k] - t.f);
eng += qiqj * (etable[k] + f * detable[k] - t.f) * (ei + ej) * 0.5;
force_coul = qiqj * (ftable[k] + f * dftable[k] - (double) t.f);
eng += qiqj * (etable[k] + f * detable[k] - (double) t.f) * (ei + ej) * 0.5;
}
} else
force_coul = 0.0;