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add born/matrix support to hybrid pair styles

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This commit is contained in:
Axel Kohlmeyer
2022-02-20 06:53:17 -05:00
parent e4027ba98a
commit f205567fa6
5 changed files with 91 additions and 4 deletions
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34
src/pair_hybrid.cpp
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@ -874,6 +874,40 @@ double PairHybrid::single(int i, int j, int itype, int jtype,
return esum;
}
/* ----------------------------------------------------------------------
call sub-style to compute born matrix interaction
error if sub-style does not support born_matrix call
since overlay could have multiple sub-styles, sum results explicitly
------------------------------------------------------------------------- */
void PairHybrid::born_matrix(int i, int j, int itype, int jtype, double rsq,
double factor_coul, double factor_lj,
double &dupair, double &du2pair)
{
if (nmap[itype][jtype] == 0)
error->one(FLERR,"Invoked pair born_matrix on pair style none");
double du, du2;
dupair = du2pair = 0.0;
for (int m = 0; m < nmap[itype][jtype]; m++) {
if (rsq < styles[map[itype][jtype][m]]->cutsq[itype][jtype]) {
if (styles[map[itype][jtype][m]]->born_matrix_enable == 0)
error->one(FLERR,"Pair hybrid sub-style does not support born_matrix call");
if ((special_lj[map[itype][jtype][m]] != nullptr) ||
(special_coul[map[itype][jtype][m]] != nullptr))
error->one(FLERR,"Pair hybrid born_matrix calls do not support"
" per sub-style special bond values");
du = du2 = 0.0;
styles[map[itype][jtype][m]]->born_matrix(i,j,itype,jtype,rsq,factor_coul,factor_lj,du,du2);
dupair += du;
du2pair += du2;
}
}
}
/* ----------------------------------------------------------------------
copy Pair::svector data
------------------------------------------------------------------------- */