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avoid division by zero when using cutoff 0.0 with pair_modify shift yes

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Axel Kohlmeyer
2017-07-14 23:33:00 -04:00
parent 3f297382ac
commit 4ec07422f0
42 changed files with 97 additions and 88 deletions
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src/pair_mie_cut.cpp
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@ -575,7 +575,7 @@ double PairMIECut::init_one(int i, int j)
mie3[i][j] = Cmie[i][j] * epsilon[i][j] * pow(sigma[i][j],gamR[i][j]);
mie4[i][j] = Cmie[i][j] * epsilon[i][j] * pow(sigma[i][j],gamA[i][j]);
if (offset_flag) {
if (offset_flag && (cut[i][j] > 0.0)) {
double ratio = sigma[i][j] / cut[i][j];
offset[i][j] = Cmie[i][j] * epsilon[i][j] *
(pow(ratio,gamR[i][j]) - pow(ratio,gamA[i][j]));