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Minor tweaks

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This commit is contained in:
Aidan Thompson
2022-03-11 11:26:06 -07:00
parent 11d3b13e31
commit 9e78818637
2 changed files with 3 additions and 2 deletions
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2
src/ML-SNAP/pair_snap.cpp
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@ -179,7 +179,7 @@ void PairSNAP::compute(int eflag, int vflag)
else
snaptr->compute_duidrj(snaptr->rij[jj], snaptr->wj[jj],
snaptr->rcutij[jj], jj, 0,
// snaptr->rinnerij[jj], snaptr->drinnerij[jj],jj);
// snaptr->rinnerij[jj], snaptr->drinnerij[jj],jj);
0.0, 1.0);
snaptr->compute_deidrj(fij);

3
src/ML-SNAP/sna.cpp
View File

@ -376,7 +376,8 @@ void SNA::compute_ui(int jnum, int ielem)
if (chem_flag)
add_uarraytot(r, wj[j], rcutij[j], j, element[j], rinnerij[j], drinnerij[j]);
else
add_uarraytot(r, wj[j], rcutij[j], j, 0, rinnerij[j], drinnerij[j]);
// add_uarraytot(r, wj[j], rcutij[j], j, 0, rinnerij[j], drinnerij[j]);
add_uarraytot(r, wj[j], rcutij[j], j, 0, 0.0, 1.0);
}
}