pytc.vmc.walker.initialize_walkers

pytc.vmc.walker.initialize_walkers(ansatz, n_walkers, initial_walkers=None, key=None, log_init=True)

Initialize walker configurations based on molecular structure.

Parameters:

• ansatz – Wavefunction object with molecular information

• n_walkers – Number of parallel walkers

• initial_walkers – Optional initial Walker state or positions

• key – PRNG key

• log_init (bool)

Returns:

Initialized walker state with all-True move_mask

Return type:

Walker