From 3cfccab8a93c1817fdc9ce3ee5bfbe1ab76acd3a Mon Sep 17 00:00:00 2001 From: christine Date: Mon, 22 Aug 2022 10:58:55 -0400 Subject: [PATCH] modifies q_next update in leapfrog integrator --- utilities/integrator.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/utilities/integrator.py b/utilities/integrator.py index 2ccb9ce..15930e6 100644 --- a/utilities/integrator.py +++ b/utilities/integrator.py @@ -128,7 +128,8 @@ def _lf_step(self, q, p, hnn): _, dp_dt = self._get_grads(q, p, hnn, remember_energy=True) # leapfrog step p_next_half = p + dp_dt * (self.delta_t) / 2 - q_next = q + p_next_half * self.delta_t + dq_dt, _ = self._get_grads(q, p_next_half, hnn) + q_next = q + dq_dt * self.delta_t # momentum synchronization _, dp_next_dt = self._get_grads(q_next, p_next_half, hnn) p_next = p_next_half + dp_next_dt * (self.delta_t) / 2