diff --git a/ipi/engine/forces.py b/ipi/engine/forces.py index 7a67bd2e4..2725199c4 100644 --- a/ipi/engine/forces.py +++ b/ipi/engine/forces.py @@ -1120,14 +1120,17 @@ def forcesvirs_4th_order(self, index): # calculates the finite displacement. fbase = dstrip(self.f) eps = self.mforces[index].epsilon - foverm = np.sqrt((fbase / self.beads.m3 * fbase / self.beads.m3).sum() / (self.nbeads * self.natoms)) - if np.abs(foverm)>1e-20: + foverm = np.sqrt( + (fbase / self.beads.m3 * fbase / self.beads.m3).sum() + / (self.nbeads * self.natoms) + ) + if np.abs(foverm) > 1e-20: delta = np.abs(eps) / np.sqrt( (fbase / self.beads.m3 * fbase / self.beads.m3).sum() / (self.nbeads * self.natoms) ) - else: # defaults to eps if otherwise we'd get an 1/0 - delta = np.abs(eps) + else: # defaults to eps if otherwise we'd get an 1/0 + delta = np.abs(eps) dq = delta * fbase / self.beads.m3 # stores the force component.