core.common.relaxation.optimizers#
Copyright (c) Meta, Inc. and its affiliates.
This source code is licensed under the MIT license found in the LICENSE file in the root directory of this source tree.
Submodules#
Classes#
Limited memory BFGS optimizer for batch ML relaxations. |
Package Contents#
- class core.common.relaxation.optimizers.LBFGS(optimizable_batch: core.common.relaxation.optimizers.optimizable.OptimizableBatch, maxstep: float = 0.02, memory: int = 100, damping: float = 1.2, alpha: float = 100.0, save_full_traj: bool = True, traj_dir: pathlib.Path | None = None, traj_names: list[str] | None = None)#
Limited memory BFGS optimizer for batch ML relaxations.
- optimizable#
- maxstep#
- memory#
- damping#
- alpha#
- H0#
- save_full#
- traj_dir#
- traj_names#
- trajectories = None#
- fmax = None#
- steps = None#
- s#
- y#
- rho#
- r0 = None#
- f0 = None#
- run(fmax, steps)#
- determine_step(dr)#
- _batched_dot(x: torch.Tensor, y: torch.Tensor)#
- step(iteration: int) None#
- write() None#