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Update pair_pace_extrapolation.cpp

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BUGFIX: pair_pace_extrapolation: setup flag aceimpl->ace->compute_projections = true before computing  extrapolation grade
This commit is contained in:
yury-lysogorskiy
2023-11-07 16:46:47 +01:00
committed by Axel Kohlmeyer
parent 990c07a133
commit b6c031fd03
1 changed files with 3 additions and 1 deletions
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4
src/ML-PACE/pair_pace_extrapolation.cpp
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@ -202,8 +202,10 @@ void PairPACEExtrapolation::compute(int eflag, int vflag)
// jnum(0) = 50
// jlist(neigh ind of 0-atom) = [1,2,10,7,99,25, .. 50 element in total]
try {
if (flag_compute_extrapolation_grade)
if (flag_compute_extrapolation_grade) {
aceimpl->ace->compute_projections = true;
aceimpl->ace->compute_atom(i, x, type, jnum, jlist);
}
else
aceimpl->rec_ace->compute_atom(i, x, type, jnum, jlist);
} catch (std::exception &e) {