gradient_descent_init¶
- torch_sim.optimizers.gradient_descent.gradient_descent_init(state, model, *, cell_filter=None, **filter_kwargs)[source]¶
Initialize a gradient descent optimization state.
- Parameters:
model (ModelInterface) – Model that computes energies, forces, and optionally stress
state (SimState) – SimState containing positions, masses, cell, etc.
cell_filter (CellFilter | CellFilterFuncs | None) – Filter for cell optimization (None for position-only optimization)
**filter_kwargs (Any) – Additional arguments passed to cell filter initialization
- Returns:
Initialized OptimState with forces, energy, and optional cell state
- Return type:
Notes
Use cell_filter=None for position-only optimization. Use cell_filter=UNIT_CELL_FILTER or FRECHET_CELL_FILTER for cell optimization.