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correct nofdotr handling for tersoff styles

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This commit is contained in:
Axel Kohlmeyer
2021-07-11 00:55:22 -04:00
parent bfc9df1302
commit f82096c46c
8 changed files with 68 additions and 46 deletions
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23
src/pair.cpp
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@ -1529,12 +1529,23 @@ void Pair::v_tally3(int i, int j, int k,
v[4] = THIRD * (drik[0]*fi[2] + drjk[0]*fj[2]);
v[5] = THIRD * (drik[1]*fi[2] + drjk[1]*fj[2]);
vatom[i][0] += v[0]; vatom[i][1] += v[1]; vatom[i][2] += v[2];
vatom[i][3] += v[3]; vatom[i][4] += v[4]; vatom[i][5] += v[5];
vatom[j][0] += v[0]; vatom[j][1] += v[1]; vatom[j][2] += v[2];
vatom[j][3] += v[3]; vatom[j][4] += v[4]; vatom[j][5] += v[5];
vatom[k][0] += v[0]; vatom[k][1] += v[1]; vatom[k][2] += v[2];
vatom[k][3] += v[3]; vatom[k][4] += v[4]; vatom[k][5] += v[5];
if (vflag_global) {
virial[0] += 3.0*v[0];
virial[1] += 3.0*v[1];
virial[2] += 3.0*v[2];
virial[3] += 3.0*v[3];
virial[4] += 3.0*v[4];
virial[5] += 3.0*v[5];
}
if (vflag_atom) {
vatom[i][0] += v[0]; vatom[i][1] += v[1]; vatom[i][2] += v[2];
vatom[i][3] += v[3]; vatom[i][4] += v[4]; vatom[i][5] += v[5];
vatom[j][0] += v[0]; vatom[j][1] += v[1]; vatom[j][2] += v[2];
vatom[j][3] += v[3]; vatom[j][4] += v[4]; vatom[j][5] += v[5];
vatom[k][0] += v[0]; vatom[k][1] += v[1]; vatom[k][2] += v[2];
vatom[k][3] += v[3]; vatom[k][4] += v[4]; vatom[k][5] += v[5];
}
}
/* ----------------------------------------------------------------------