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Fixup the pressure/virial computation in pair_kim

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This commit is contained in:
Ryan S. Elliott
2018-06-24 15:23:25 -05:00
parent da9441471a
commit 8a8b968d55
1 changed files with 9 additions and 5 deletions
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14
src/KIM/pair_kim.cpp
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@ -735,14 +735,18 @@ void PairKIM::set_volatiles()
{
if (kim_model_has_virial)
{
if (vflag_global == 1)
kimerror = kimerror || pargs->SetArgumentPointer(
KIM::COMPUTE_ARGUMENT_NAME::partialVirial,
&(virial[0]));
else
if (vflag_global == 0)
{
kimerror = kimerror || pargs->SetArgumentPointer(
KIM::COMPUTE_ARGUMENT_NAME::partialVirial,
reinterpret_cast<double const * const>(NULL));
}
else
{
kimerror = kimerror || pargs->SetArgumentPointer(
KIM::COMPUTE_ARGUMENT_NAME::partialVirial,
&(virial[0]));
}
}
}