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port QEq parameter check from fix qeq/reaxff to fix qeq/shielded

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This commit is contained in:
Axel Kohlmeyer
2024-06-18 07:05:29 -04:00
parent 5e72dc0d6b
commit 3d1f933e21
1 changed files with 9 additions and 4 deletions
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13
src/QEQ/fix_qeq_shielded.cpp
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@ -70,14 +70,19 @@ void FixQEqShielded::init()
void FixQEqShielded::extract_reax()
{
Pair *pair = force->pair_match("^reax..", 0);
if (pair == nullptr) error->all(FLERR, "No pair reaxff for fix qeq/shielded");
const int ntypes = atom->ntypes;
Pair *pair = force->pair_match("^reaxff", 0);
if (pair == nullptr) error->all(FLERR, "No reaxff pair style for fix qeq/shielded");
int tmp;
chi = (double *) pair->extract("chi", tmp);
eta = (double *) pair->extract("eta", tmp);
gamma = (double *) pair->extract("gamma", tmp);
if (chi == nullptr || eta == nullptr || gamma == nullptr)
error->all(FLERR, "Fix qeq/shielded could not extract params from pair reaxff");
if ((chi == nullptr) || (eta == nullptr) || (gamma == nullptr))
error->all(FLERR, "Fix qeq/shielded could not extract all QEq parameters from pair reaxff");
for (int i = 1; i <= ntypes; ++i) {
if ((chi[i] == 0.0) && (eta[i] == 0.0) && (gamma[i] == 0.0))
error->all(FLERR, "No QEq parameters for atom type {} provided by pair reaxff", i);
}
}
// clang-format off