pytc.vmc.metropolis.metropolis_hastings

pytc.vmc.metropolis.metropolis_hastings(ansatz, walker, step_size, key, params, move_type='one', batch_ansatz=None)[source]

Perform one step of Metropolis-Hastings sampling for quantum wavefunction.

Parameters:

  • ansatz – Wavefunction object with __call__ method that returns ψ(R)

  • walker – Walker dataclass with current state

  • step_size – Standard deviation of Gaussian proposal

  • key – PRNG key

  • params – contains jastrow_params and linear_coeffs

  • move_type – “all” to move all electrons at once, “one” to move one electron at a time

  • batch_ansatz – Optional pre-vmapped ansatz function

Returns:

  • new_walker: New walker state after one sampling step

  • acceptance_rate: Fraction of proposals that were accepted

Return type:

Tuple containing