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avoid division by zero when reading tersoff potentials with powern == 0.0

This commit is contained in:
Axel Kohlmeyer 2020-06-04 10:46:08 -04:00
parent 98e2e34a36
commit 98f8b9632d
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2 changed files with 12 additions and 6 deletions
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12
src/MANYBODY/pair_tersoff.cpp
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@ -524,10 +524,14 @@ void PairTersoff::setup_params()
params[m].cut = params[m].bigr + params[m].bigd;
params[m].cutsq = params[m].cut*params[m].cut;
params[m].c1 = pow(2.0*params[m].powern*1.0e-16,-1.0/params[m].powern);
params[m].c2 = pow(2.0*params[m].powern*1.0e-8,-1.0/params[m].powern);
params[m].c3 = 1.0/params[m].c2;
params[m].c4 = 1.0/params[m].c1;
if (params[m].powern > 0.0) {
params[m].c1 = pow(2.0*params[m].powern*1.0e-16,-1.0/params[m].powern);
params[m].c2 = pow(2.0*params[m].powern*1.0e-8,-1.0/params[m].powern);
params[m].c3 = 1.0/params[m].c2;
params[m].c4 = 1.0/params[m].c1;
} else {
params[m].c1 = params[m].c2 = params[m].c3 = params[m].c4 = 0.0;
}
}
// set cutmax to max of all params

6
src/MANYBODY/pair_tersoff_mod.cpp
View File

@ -178,8 +178,10 @@ void PairTersoffMOD::setup_params()
params[m].cut = params[m].bigr + params[m].bigd;
params[m].cutsq = params[m].cut*params[m].cut;
params[m].ca1 = pow(2.0*params[m].powern_del*1.0e-16,-1.0/params[m].powern);
params[m].ca4 = 1.0/params[m].ca1;
if (params[m].powern > 0.0) {
params[m].ca1 = pow(2.0*params[m].powern_del*1.0e-16,-1.0/params[m].powern);
params[m].ca4 = 1.0/params[m].ca1;
} else params[m].ca1 = params[m].ca4 = 0.0;
}
// set cutmax to max of all params