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Merge branch 'master' into feature/ml-pace-multispecies

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# Conflicts:
#	src/ML-PACE/pair_pace.cpp
This commit is contained in:
Yury Lysogorskiy
2021-10-13 17:34:29 +02:00
parent 77d830bf3a ac8cf33a51
commit 87cc67778b
1 changed files with 4 additions and 4 deletions
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8
src/ML-PACE/pair_pace.cpp
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@ -203,9 +203,9 @@ void PairPACE::compute(int eflag, int vflag)
dely = x[j][1] - ytmp;
delz = x[j][2] - ztmp;
fij[0] = scale[itype][jtype] * aceimpl->ace->neighbours_forces(jj, 0);
fij[1] = scale[itype][jtype] * aceimpl->ace->neighbours_forces(jj, 1);
fij[2] = scale[itype][jtype] * aceimpl->ace->neighbours_forces(jj, 2);
fij[0] = scale[itype][itype] * aceimpl->ace->neighbours_forces(jj, 0);
fij[1] = scale[itype][itype] * aceimpl->ace->neighbours_forces(jj, 1);
fij[2] = scale[itype][itype] * aceimpl->ace->neighbours_forces(jj, 2);
f[i][0] += fij[0];
f[i][1] += fij[1];
@ -223,7 +223,7 @@ void PairPACE::compute(int eflag, int vflag)
// tally energy contribution
if (eflag) {
// evdwl = energy of atom I
evdwl = scale[1][1] * aceimpl->ace->e_atom;
evdwl = scale[itype][itype]*aceimpl->ace->e_atom;
ev_tally_full(i, 2.0 * evdwl, 0.0, 0.0, 0.0, 0.0, 0.0);
}
}