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tiny optimization

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This commit is contained in:
Axel Kohlmeyer
2021-10-13 18:18:58 -04:00
parent 56ce880b32
commit 547b9850b9
1 changed files with 7 additions and 6 deletions
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13
src/REAXFF/fix_qeq_reaxff.cpp
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@ -1091,12 +1091,9 @@ void FixQEqReaxFF::get_chi_field()
const double * const *x = (const double * const *)atom->x;
const int *mask = atom->mask;
const imageint *image = atom->image;
// efield energy is in real units of kcal/mol/angstrom, need to convert to eV
const double factor = 1.0/force->qe2f;
const int nlocal = atom->nlocal;
// update electric field region if necessary
Region *region = nullptr;
@ -1105,7 +1102,11 @@ void FixQEqReaxFF::get_chi_field()
region->prematch();
}
// currently only support constant efield
// efield energy is in real units of kcal/mol/angstrom, need to convert to eV
const double factor = -1.0/force->qe2f;
// currently we only support constant efield
// atom selection is for the group of fix efield
if (efield->varflag == FixEfield::CONSTANT) {
@ -1122,7 +1123,7 @@ void FixQEqReaxFF::get_chi_field()
if (mask[i] & efgroupbit) {
if (region && !region->match(x[i][0],x[i][1],x[i][2])) continue;
domain->unmap(x[i],image[i],unwrap);
chi_field[i] = -factor*(fx*unwrap[0] + fy*unwrap[1] + fz*unwrap[2]);
chi_field[i] = factor*(fx*unwrap[0] + fy*unwrap[1] + fz*unwrap[2]);
}
}
}