From 598b2dc4771aa353bc8a4daf368190d1681935da Mon Sep 17 00:00:00 2001 From: Shoubhik Maiti <17470159+shoubhikraj@users.noreply.github.com> Date: Fri, 17 May 2024 12:59:34 +0100 Subject: [PATCH] DHS improvements (#338) * recursion error bugfix * add steepest descent step * add test * add test * add test * add damped step * add logging * add tests * pr suggestion --- autode/bracket/dhs.py | 55 +++++++++++++++++++++---- tests/test_bracket/data/geometries.zip | Bin 44550 -> 185262 bytes tests/test_bracket/test_dhs.py | 48 +++++++++++++++++++++ 3 files changed, 96 insertions(+), 7 deletions(-) diff --git a/autode/bracket/dhs.py b/autode/bracket/dhs.py index 6deac4002..9503815d7 100644 --- a/autode/bracket/dhs.py +++ b/autode/bracket/dhs.py @@ -148,8 +148,7 @@ def converged(self) -> bool: """Has the optimisation converged""" # The tangential gradient should be close to zero return ( - self.rms_tangent_grad < self.gtol - and self.last_energy_change < self.etol + self.rms_tangent_grad < self.gtol and self._abs_delta_e < self.etol ) @property @@ -195,23 +194,65 @@ def _step(self) -> None: the pivot point. A line search is done if it is not the first iteration (and it has not been turned off), and then a quasi-Newton step with a Lagrangian constraint for the distance - is taken + is taken (falls back to steepest descent with projected gradient + if this fails). """ assert self._coords is not None, "Must have set coordinates" + # if energy is rising, interpolate halfway between last step + if self.iteration >= 1 and ( + self.last_energy_change > PotentialEnergy(5, "kcalmol") + ): + logger.warning("Energy rising, going back half a step") + half_interp = (self._coords + self._history.penultimate) / 2 + self._coords = half_interp + return None + if self.iteration >= 1 and self._do_line_search: coords, grad = self._line_search_on_sphere() else: coords, grad = self._coords, self._coords.g - step = self._get_lagrangian_step(coords, grad) - - step_size = np.linalg.norm(step) - logger.info(f"Taking a quasi-Newton step: {step_size:.3f} Å") + try: + step = self._get_lagrangian_step(coords, grad) + logger.info( + f"Taking a quasi-Newton step: {np.linalg.norm(step):.3f} Å" + ) + except OptimiserStepError: + step = self._get_sd_step(coords, grad) + logger.warning( + f"Failed to take quasi-Newton step, taking steepest " + f"descent step instead: {np.linalg.norm(step):.3f} Å" + ) # the step is on the interpolated coordinates (if done) actual_step = (coords + step) - self._coords self._coords = self._coords + actual_step + return None + + def _get_sd_step(self, coords, grad) -> np.ndarray: + """ + Obtain a steepest descent step minimising the tangential + gradient. This step cannot perfectly maintain the same + distance from pivot point. The step size is at most half + of the trust radius. + + Args: + coords: Previous coordinates + grad: Previous gradient + + Returns: + (np.ndarray): Step in Cartesian coordinates + """ + dist_vec = coords - self._pivot + dist_hat = dist_vec / np.linalg.norm(dist_vec) + perp_grad = grad - np.dot(grad, dist_hat) * dist_hat + + sd_step = -perp_grad + if np.linalg.norm(sd_step) > self.alpha / 2: + sd_step *= (self.alpha / 2) / np.linalg.norm(sd_step) + + return sd_step def _get_lagrangian_step(self, coords, grad) -> np.ndarray: """ diff --git a/tests/test_bracket/data/geometries.zip b/tests/test_bracket/data/geometries.zip index b84f83fa4ab40a7a0bebdb4105f47cca8f508baa..78a4dfabafd31d1c4677dc17382bd09bee36f36e 100644 GIT binary patch delta 142260 zcmaI718iyX$t>w$J`fa{lkn(X2d^JejPS z%w*-d@AV`T{s*kC93DwU9vlJ#2^$5Rm_KVaaq|M@n8K$!|M)MCf0-1}c|8cy}D-=(eDiT%Uaa z^qF#AVhfu7eeY!3QUAC8c|K6sJA0=W;2u_^r1<{qG$H(@aaBXvt-nKzdkw1nXV~L% z8i7^U=nkrS%>1~jH6*fHv8_*AroIx(k?hQ&YbxOMQML{r*HwtD8vqRJ94#|Cuccf* 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PotentialEnergy(5, "kcalmol") + opt = DistanceConstrainedOptimiser( + pivot_point=coords1, + maxiter=2, + gtol=1e-3, + etol=1e-4, + ) + opt._history.open("test_trj") + opt._history.add(coords1) + opt._history.add(coords2) + opt._step() + assert np.allclose(opt._coords, coords1 + step * 0.5) + + def test_dhs_image_pair(): mol1 = Molecule(smiles="CCO") mol2 = mol1.new_species()