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correctly use global cutoff instead of per-type-pair cutoffs

This commit is contained in:
Axel Kohlmeyer 2021-08-15 17:44:22 -04:00
parent c84e7a5040
commit e15c51c7e1
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GPG Key ID: D9B44E93BF0C375A
2 changed files with 6 additions and 24 deletions
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15
src/INTERLAYER/pair_ilp_graphene_hbn.cpp
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@ -141,15 +141,6 @@ void PairILPGrapheneHBN::settings(int narg, char **arg)
cut_global = utils::numeric(FLERR,arg[0],false,lmp);
if (narg == 2) tap_flag = utils::numeric(FLERR,arg[1],false,lmp);
// reset cutoffs that have been explicitly set
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}
/* ----------------------------------------------------------------------
@ -175,14 +166,14 @@ double PairILPGrapheneHBN::init_one(int i, int j)
if (!offset_flag)
error->all(FLERR,"Must use 'pair_modify shift yes' with this pair style");
if (offset_flag && (cut[i][j] > 0.0)) {
if (offset_flag && (cut_global > 0.0)) {
int iparam_ij = elem2param[map[i]][map[j]];
Param& p = params[iparam_ij];
offset[i][j] = -p.C6*pow(1.0/cut[i][j],6)/(1.0 + exp(-p.d*(cut[i][j]/p.seff - 1.0)));
offset[i][j] = -p.C6*pow(1.0/cut_global,6)/(1.0 + exp(-p.d*(cut_global/p.seff - 1.0)));
} else offset[i][j] = 0.0;
offset[j][i] = offset[i][j];
return cut[i][j];
return cut_global;
}
/* ----------------------------------------------------------------------

15
src/INTERLAYER/pair_kolmogorov_crespi_full.cpp
View File

@ -143,15 +143,6 @@ void PairKolmogorovCrespiFull::settings(int narg, char **arg)
cut_global = utils::numeric(FLERR,arg[0],false,lmp);
if (narg == 2) tap_flag = utils::numeric(FLERR,arg[1],false,lmp);
// reset cutoffs that have been explicitly set
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}
/* ----------------------------------------------------------------------
@ -176,14 +167,14 @@ double PairKolmogorovCrespiFull::init_one(int i, int j)
if (!offset_flag)
error->all(FLERR,"Must use 'pair_modify shift yes' with this pair style");
if (offset_flag && (cut[i][j] > 0.0)) {
if (offset_flag && (cut_global > 0.0)) {
int iparam_ij = elem2param[map[i]][map[j]];
Param& p = params[iparam_ij];
offset[i][j] = -p.A*pow(p.z0/cut[i][j],6);
offset[i][j] = -p.A*pow(p.z0/cut_global,6);
} else offset[i][j] = 0.0;
offset[j][i] = offset[i][j];
return cut[i][j];
return cut_global;
}
/* ----------------------------------------------------------------------