generate_swaps

torch_sim.monte_carlo.generate_swaps(state, generator=None)

Generate atom swaps for a given batched system.

Generates proposed swaps between atoms of different types within the same batch. The function ensures that swaps only occur between atoms with different atomic numbers.

Parameters:

• state (SimState) – The simulation state

• generator (Generator | None, optional) – Random number generator for reproducibility. Defaults to None.

Returns:

A tensor of proposed swaps with shape [n_batches, 2],

where each row contains indices of atoms to be swapped

Return type:

Tensor