fire_step¶
- torch_sim.optimizers.fire.fire_step(state, model, *, dt_max=1.0, n_min=5, f_inc=1.1, f_dec=0.5, alpha_start=0.1, f_alpha=0.99, max_step=0.2, fire_flavor='ase_fire')[source]¶
Perform one FIRE optimization step.
- Parameters:
model (ModelInterface) – Model that computes energies, forces, and optionally stress
state (FireState | CellFireState) – Current FIRE optimization state
dt_max (float) – Maximum allowed timestep
n_min (int) – Minimum steps before timestep increase
f_inc (float) – Factor for timestep increase when power is positive
f_dec (float) – Factor for timestep decrease when power is negative
alpha_start (float) – Initial velocity mixing parameter
f_alpha (float) – Factor for mixing parameter decrease
max_step (float) – Maximum distance an atom can move per iteration
fire_flavor (FireFlavor) – Optimization flavor (“vv_fire” or “ase_fire”)
- Returns:
Updated FireState after one optimization step
- Return type: