core.common.relaxation.optimizers.lbfgs_torch

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.

Classes

LBFGS
TorchCalc

Module Contents

class core.common.relaxation.optimizers.lbfgs_torch.LBFGS(batch: torch_geometric.data.Batch, model: TorchCalc, maxstep: float = 0.01, memory: int = 100, damping: float = 0.25, alpha: float = 100.0, force_consistent=None, device: str = 'cuda:0', save_full_traj: bool = True, traj_dir: pathlib.Path | None = None, traj_names=None, early_stop_batch: bool = False)

batch

model

maxstep

memory

damping

alpha

H0

force_consistent

device

save_full

traj_dir

traj_names

early_stop_batch

otf_graph

get_energy_and_forces(apply_constraint: bool = True)

set_positions(update, update_mask) → None

check_convergence(iteration, forces=None, energy=None)

run(fmax, steps)

step(iteration: int, forces: torch.Tensor | None, update_mask: torch.Tensor) → None

write(energy, forces, update_mask) → None

class core.common.relaxation.optimizers.lbfgs_torch.TorchCalc(model, transform=None)

model

transform

get_energy_and_forces(atoms, apply_constraint: bool = True)

update_graph(atoms)