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Found an error in energy row that only affected ntypes > 1

This commit is contained in:
Aidan Thompson 2019-11-17 19:23:14 -07:00
parent 7cfd5ce634
commit c504d93e3c
1 changed files with 3 additions and 3 deletions
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6
src/SNAP/compute_snap.cpp
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@ -387,17 +387,17 @@ void ComputeSnap::compute_array()
// linear contributions
for (int icoeff = 0; icoeff < ncoeff; icoeff++)
snap[0][icoeff] += snaptr->blist[icoeff];
snap[0][icoeff+typeoffset_global] += snaptr->blist[icoeff];
// quadratic contributions
if (quadraticflag) {
for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
double bveci = snaptr->blist[icoeff];
snap[0][icoeff] += 0.5*bveci*bveci;
snap[0][icoeff+typeoffset_global] += 0.5*bveci*bveci;
for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
double bvecj = snaptr->blist[jcoeff];
snap[0][icoeff] += bveci*bvecj;
snap[0][icoeff+typeoffset_global] += bveci*bvecj;
}
}
}