SwapMCState

class torch_sim.monte_carlo.SwapMCState(positions, masses, cell, pbc, atomic_numbers, energy, last_permutation, *, batch=None)

Bases: SimState

State for Monte Carlo simulations with swap moves.

This class extends the SimState to include properties specific to Monte Carlo simulations, such as the system energy and records of permutations applied during the simulation.

Variables:

• energy (Tensor) – Energy of the system with shape [batch_size]

• last_permutation (Tensor) – Last permutation applied to the system, with shape [n_atoms], tracking the moves made for analysis or reversal

Parameters:

• positions (Tensor)

• masses (Tensor)

• cell (Tensor)

• pbc (bool)

• atomic_numbers (Tensor)

• energy (Tensor)

• last_permutation (Tensor)

• batch (Tensor | None)