deeperwin.mcmc.MCMCState

class deeperwin.mcmc.MCMCState(r: jax._src.numpy.lax_numpy.array, R: jax._src.numpy.lax_numpy.array, Z: jax._src.numpy.lax_numpy.array, log_psi_sqr: jax._src.numpy.lax_numpy.array = None, walker_age: jax._src.numpy.lax_numpy.array = None, rng_state: jax._src.numpy.lax_numpy.array = None, stepsize: jax._src.numpy.lax_numpy.array = DeviceArray(0.01, dtype=float32, weak_type=True), step_nr: jax._src.numpy.lax_numpy.array = DeviceArray(0, dtype=int32), acc_rate: jax._src.numpy.lax_numpy.array = DeviceArray(0., dtype=float32, weak_type=True))

Bases: collections.abc.Mapping

Dataclasss that holds an electronic configuration and metadata required for MCMC.

__init__(r: jax._src.numpy.lax_numpy.array, R: jax._src.numpy.lax_numpy.array, Z: jax._src.numpy.lax_numpy.array, log_psi_sqr: jax._src.numpy.lax_numpy.array = None, walker_age: jax._src.numpy.lax_numpy.array = None, rng_state: jax._src.numpy.lax_numpy.array = None, stepsize: jax._src.numpy.lax_numpy.array = DeviceArray(0.01, dtype=float32, weak_type=True), step_nr: jax._src.numpy.lax_numpy.array = DeviceArray(0, dtype=int32), acc_rate: jax._src.numpy.lax_numpy.array = DeviceArray(0., dtype=float32, weak_type=True)) → None

Methods

__init__(r, R, Z[, log_psi_sqr, walker_age, ...])
build_batch(fixed_params)
from_tuple()
initialize_around_nuclei(n_walkers, ...)
merge_devices()
replace(**kwargs)
resize_or_init(mcmc_state, n_walkers, ...)
split_across_devices()
to_tuple()

Attributes

acc_rate
log_psi_sqr
rng_state
step_nr
stepsize
walker_age
r
R
Z