Fix sign used for atom-style potential

A positive sign in front of the electric potential is consistent with
E = -grad(electric potential).
This commit is contained in:
Navraj Lalli
2024-09-30 12:28:16 +01:00
parent d86de2862b
commit d5f630db6c

View File

@ -1158,7 +1158,7 @@ void FixQEqReaxFF::get_chi_field()
for (int i = 0; i < nlocal; i++) {
if (mask[i] & efgroupbit) {
if (region && !region->match(x[i][0],x[i][1],x[i][2])) continue;
chi_field[i] = -efield->efield[i][3];
chi_field[i] = efield->efield[i][3];
}
}
}