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Changed the virial computation method for pair/ilp/graphene/hbn and pair/kolmogorov/crespi/full from fk x rkj to fk x rki

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This commit is contained in:
Xiaohui Duan
2021-08-25 14:55:28 +08:00
parent 25d9d5dfff
commit d9579c4ecd
2 changed files with 12 additions and 12 deletions
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12
src/INTERLAYER/pair_ilp_graphene_hbn.cpp
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@ -482,7 +482,7 @@ void PairILPGrapheneHBN::calc_FRep(int eflag, int /* vflag */)
double dprodnorm1[3] = {0.0, 0.0, 0.0};
double fp1[3] = {0.0, 0.0, 0.0};
double fprod1[3] = {0.0, 0.0, 0.0};
double delkj[3] = {0.0, 0.0, 0.0};
double delki[3] = {0.0, 0.0, 0.0};
double fk[3] = {0.0, 0.0, 0.0};
inum = list->inum;
@ -588,12 +588,12 @@ void PairILPGrapheneHBN::calc_FRep(int eflag, int /* vflag */)
f[k][0] += fk[0];
f[k][1] += fk[1];
f[k][2] += fk[2];
delkj[0] = x[k][0] - x[j][0];
delkj[1] = x[k][1] - x[j][1];
delkj[2] = x[k][2] - x[j][2];
delki[0] = x[k][0] - x[i][0];
delki[1] = x[k][1] - x[i][1];
delki[2] = x[k][2] - x[i][2];
if (evflag)
ev_tally_xyz(k, j, nlocal, newton_pair, 0.0, 0.0, fk[0], fk[1], fk[2], delkj[0],
delkj[1], delkj[2]);
ev_tally_xyz(k, i, nlocal, newton_pair, 0.0, 0.0, fk[0], fk[1], fk[2], delki[0],
delki[1], delki[2]);
}
if (eflag) pvector[1] += evdwl = Tap * Vilp;

12
src/INTERLAYER/pair_kolmogorov_crespi_full.cpp
View File

@ -478,7 +478,7 @@ void PairKolmogorovCrespiFull::calc_FRep(int eflag, int /* vflag */)
double dprodnorm1[3] = {0.0, 0.0, 0.0};
double fp1[3] = {0.0, 0.0, 0.0};
double fprod1[3] = {0.0, 0.0, 0.0};
double delkj[3] = {0.0, 0.0, 0.0};
double delki[3] = {0.0, 0.0, 0.0};
double fk[3] = {0.0, 0.0, 0.0};
inum = list->inum;
@ -585,12 +585,12 @@ void PairKolmogorovCrespiFull::calc_FRep(int eflag, int /* vflag */)
f[k][0] += fk[0];
f[k][1] += fk[1];
f[k][2] += fk[2];
delkj[0] = x[k][0] - x[j][0];
delkj[1] = x[k][1] - x[j][1];
delkj[2] = x[k][2] - x[j][2];
delki[0] = x[k][0] - x[i][0];
delki[1] = x[k][1] - x[i][1];
delki[2] = x[k][2] - x[i][2];
if (evflag)
ev_tally_xyz(k, j, nlocal, newton_pair, 0.0, 0.0, fk[0], fk[1], fk[2], delkj[0],
delkj[1], delkj[2]);
ev_tally_xyz(k, j, nlocal, newton_pair, 0.0, 0.0, fk[0], fk[1], fk[2], delki[0],
delki[1], delki[2]);
}
if (eflag) {