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# SPDX-License-Identifier: Apache-2.0
from __future__ import annotations
import math
from typing import NamedTuple, Sequence
import equinox as eqx
import jax
import jax.numpy as jnp
import numpy as np
from hamiltonzero.inference import PreparedInference
class BasisSamplerState(NamedTuple):
bits: jax.Array
log_abs: jax.Array
key: jax.Array
accepted: jax.Array
proposed: jax.Array
class Renyi2Result(NamedTuple):
purity: float | None
imaginary_mean: float | None
standard_error: float | None
renyi2_nats: float | None
renyi2_bits: float | None
resolved: bool
failure_reasons: tuple[str, ...]
naive_standard_error: float | None
imaginary_standard_error: float | None
imaginary_naive_standard_error: float | None
integrated_autocorrelation_time_blocks: float | None
integrated_autocorrelation_time_imaginary_blocks: float | None
effective_blocks: float
effective_imaginary_blocks: float
largest_absolute_block_fraction: float | None
renyi2_standard_error_nats: float | None
renyi2_lower_3sigma_nats: float | None
n_blocks: int
mean_log_abs: float
mean_phase: float
block_log_abs: np.ndarray
block_phase: np.ndarray
swap_log_abs: np.ndarray
swap_phase: np.ndarray
valid_denominator: np.ndarray
def _geometry(prepared: PreparedInference) -> tuple[jax.Array, int]:
if not isinstance(prepared, PreparedInference):
raise TypeError("prepared must be a PreparedInference")
route_host = np.asarray(jax.device_get(prepared.route), dtype=np.int32)
if route_host.ndim != 1:
raise ValueError("prepared route must have shape [N]")
if not np.array_equal(np.sort(route_host), np.arange(route_host.size)):
raise ValueError("prepared route must be a permutation")
mask = np.asarray(jax.device_get(prepared._initial_context.mask), dtype=np.bool_)
n_spins = int(np.sum(mask))
if mask.shape != route_host.shape or not np.array_equal(
mask, np.arange(mask.size) < n_spins
):
raise ValueError("prepared physical sites must be a contiguous prefix")
return jnp.asarray(prepared.route, dtype=jnp.int32), n_spins
def _as_bits(bits, *, n_spins: int) -> jax.Array:
value = jnp.asarray(bits)
if (
value.ndim not in (2, 3)
or any(size < 1 for size in value.shape[:-1])
or value.shape[-1] != n_spins
):
raise ValueError(
f"bits must have shape [pairs, {n_spins}] or [blocks, pairs, {n_spins}]"
)
if value.dtype != jnp.bool_:
invalid = jnp.any((value != 0) & (value != 1))
if bool(jax.device_get(invalid)):
raise ValueError("bits must contain only zero and one")
return value.astype(jnp.bool_)
def _routed_corners(bits, route, *, n_spins: int):
width = int(route.shape[0])
padding = width - int(n_spins)
if padding < 0:
raise ValueError("physical spin count exceeds compiled width")
full_bits = jnp.pad(bits, ((0, 0), (0, padding)), constant_values=False)
routed = jnp.take(full_bits, route, axis=-1)
up = jnp.logical_not(routed).astype(jnp.float32)
down = routed.astype(jnp.float32)
zeros = jnp.zeros_like(up)
return jnp.stack((up, zeros, down, zeros), axis=-1)
def _basis_log_wavefunction(wavefunction, bits, route, *, n_spins: int):
q = _routed_corners(bits, route, n_spins=n_spins)
return wavefunction(q, None, 0.0)
def _basis_log_abs(wavefunction, bits, route, *, n_spins: int):
log_abs, _phase = _basis_log_wavefunction(
wavefunction, bits, route, n_spins=n_spins
)
return log_abs
def _metropolis_log_acceptance(current_log_abs, proposed_log_abs):
current_finite = jnp.isfinite(current_log_abs)
proposed_finite = jnp.isfinite(proposed_log_abs)
log_ratio = 2.0 * (proposed_log_abs - current_log_abs)
log_accept = jnp.minimum(jnp.zeros_like(log_ratio), log_ratio)
both_zero = jnp.isneginf(current_log_abs) & jnp.isneginf(proposed_log_abs)
recover_to_finite = jnp.logical_not(current_finite) & proposed_finite
invalid_proposal = jnp.logical_not(proposed_finite) & jnp.logical_not(both_zero)
log_accept = jnp.where(both_zero | recover_to_finite, 0.0, log_accept)
return jnp.where(invalid_proposal, -jnp.inf, log_accept)
def _state_from_bits(key, wavefunction, bits, route, *, n_spins: int):
log_abs = _basis_log_abs(wavefunction, bits, route, n_spins=n_spins)
return BasisSamplerState(
bits=bits,
log_abs=log_abs,
key=key,
accepted=jnp.asarray(0, dtype=jnp.int32),
proposed=jnp.asarray(0, dtype=jnp.int32),
)
def _basis_step(state, wavefunction, route, *, n_spins: int):
site_key, accept_key, next_key = jax.random.split(state.key, 3)
batch_size = state.bits.shape[0]
sites = jax.random.randint(site_key, (batch_size,), 0, n_spins, dtype=jnp.int32)
rows = jnp.arange(batch_size)
proposed_bits = state.bits.at[rows, sites].set(
jnp.logical_not(state.bits[rows, sites])
)
proposed_log_abs = _basis_log_abs(
wavefunction, proposed_bits, route, n_spins=n_spins
)
log_accept = _metropolis_log_acceptance(state.log_abs, proposed_log_abs)
log_uniform = jnp.log(
jax.random.uniform(accept_key, state.log_abs.shape, dtype=state.log_abs.dtype)
)
accept = log_uniform < log_accept
return BasisSamplerState(
bits=jnp.where(accept[:, None], proposed_bits, state.bits),
log_abs=jnp.where(accept, proposed_log_abs, state.log_abs),
key=next_key,
accepted=state.accepted + jnp.sum(accept, dtype=jnp.int32),
proposed=state.proposed + jnp.asarray(state.bits.shape[0], dtype=jnp.int32),
)
@eqx.filter_jit
def _run_basis_steps(state, wavefunction, route, *, n_spins: int, n_steps: int):
def one_step(carry, _):
return _basis_step(carry, wavefunction, route, n_spins=n_spins), None
state, _ = jax.lax.scan(one_step, state, xs=None, length=n_steps)
return state
def _require_finite_state(state: BasisSamplerState) -> None:
finite = np.asarray(jax.device_get(jnp.isfinite(state.log_abs)))
if not np.all(finite):
raise RuntimeError(
"basis burn-in ended with a zero or non-finite wavefunction coefficient"
)
def burn_in_basis(
prepared: PreparedInference,
key,
*,
batch_size: int = 256,
burn_in: int = 1024,
):
if int(batch_size) < 1:
raise ValueError("batch_size must be positive")
if int(burn_in) < 0:
raise ValueError("burn_in must be non-negative")
route, n_spins = _geometry(prepared)
bits_key, state_key = jax.random.split(key)
bits = jax.random.bernoulli(bits_key, shape=(int(batch_size), n_spins))
state = _state_from_bits(
state_key,
prepared.wavefunction,
bits,
route,
n_spins=n_spins,
)
state = _run_basis_steps(
state,
prepared.wavefunction,
route,
n_spins=n_spins,
n_steps=int(burn_in),
)
jax.block_until_ready(state.log_abs)
_require_finite_state(state)
return state, state.bits
def step_basis(
prepared: PreparedInference,
state: BasisSamplerState,
*,
steps: int = 24,
):
if not isinstance(state, BasisSamplerState):
raise TypeError("state must be a BasisSamplerState")
if int(steps) < 1:
raise ValueError("steps must be positive")
route, n_spins = _geometry(prepared)
if state.bits.shape[-1] != n_spins:
raise ValueError("basis state width does not match the prepared system")
state = _run_basis_steps(
state,
prepared.wavefunction,
route,
n_spins=n_spins,
n_steps=int(steps),
)
jax.block_until_ready(state.log_abs)
_require_finite_state(state)
return state, state.bits
def _subsystem_mask(
subsystem: Sequence[int] | Sequence[bool] | np.ndarray,
*,
n_spins: int,
) -> jax.Array:
value = np.asarray(subsystem)
if value.ndim == 1 and value.size == 0:
mask = np.zeros((n_spins,), dtype=np.bool_)
elif value.dtype == np.bool_:
if value.shape != (n_spins,):
raise ValueError(f"boolean subsystem mask must have shape [{n_spins}]")
mask = value
else:
if value.ndim != 1:
raise ValueError("subsystem site indices must be one-dimensional")
if not np.issubdtype(value.dtype, np.integer):
raise TypeError("subsystem must contain integer sites or booleans")
sites = value.astype(np.int64)
if len(np.unique(sites)) != sites.size:
raise ValueError("subsystem site indices must be unique")
if np.any(sites < 0) or np.any(sites >= n_spins):
raise ValueError("subsystem site index is out of range")
mask = np.zeros((n_spins,), dtype=np.bool_)
mask[sites] = True
return jnp.asarray(mask)
@eqx.filter_jit
def _swap_log_ratios(
wavefunction,
replica_x,
replica_y,
route,
region_mask,
*,
n_spins: int,
):
swapped_x = jnp.where(region_mask[None, :], replica_y, replica_x)
swapped_y = jnp.where(region_mask[None, :], replica_x, replica_y)
denominator_x, phase_x = _basis_log_wavefunction(
wavefunction, replica_x, route, n_spins=n_spins
)
denominator_y, phase_y = _basis_log_wavefunction(
wavefunction, replica_y, route, n_spins=n_spins
)
numerator_x, numerator_phase_x = _basis_log_wavefunction(
wavefunction, swapped_x, route, n_spins=n_spins
)
numerator_y, numerator_phase_y = _basis_log_wavefunction(
wavefunction, swapped_y, route, n_spins=n_spins
)
valid_denominator = jnp.isfinite(denominator_x) & jnp.isfinite(denominator_y)
log_abs = numerator_x + numerator_y - denominator_x - denominator_y
phase = numerator_phase_x + numerator_phase_y - phase_x - phase_y
phase = jnp.arctan2(jnp.sin(phase), jnp.cos(phase))
log_abs = jnp.where(valid_denominator, log_abs, -jnp.inf)
phase = jnp.where(valid_denominator, phase, 0.0)
exact_identity = jnp.logical_or(
jnp.all(jnp.logical_not(region_mask)), jnp.all(region_mask)
)
log_abs = jnp.where(exact_identity & valid_denominator, 0.0, log_abs)
phase = jnp.where(exact_identity & valid_denominator, 0.0, phase)
return log_abs, phase, valid_denominator
def _complex_mean_log_polar(log_abs, phase) -> tuple[float, float]:
logs = np.asarray(log_abs, dtype=np.float64).reshape(-1)
phases = np.asarray(phase, dtype=np.float64).reshape(-1)
if logs.shape != phases.shape or logs.size == 0:
raise ValueError("log_abs and phase must have matching nonempty shapes")
if (
np.any(np.isnan(logs))
or np.any(np.isposinf(logs))
or np.any(~np.isfinite(phases))
):
raise ValueError("non-finite SWAP log-polar sample")
finite = np.isfinite(logs)
if not np.any(finite):
return -math.inf, 0.0
pivot = float(np.max(logs[finite]))
scaled = np.zeros(logs.shape, dtype=np.complex128)
scaled[finite] = np.exp(logs[finite] - pivot + 1j * phases[finite])
scaled_mean = np.mean(scaled)
magnitude = float(abs(scaled_mean))
if magnitude == 0.0:
return -math.inf, 0.0
return pivot + math.log(magnitude), float(np.angle(scaled_mean))
def _log_polar_to_complex(log_abs: float, phase: float) -> complex:
if log_abs == -math.inf:
return 0.0j
if not math.isfinite(log_abs) or not math.isfinite(phase):
raise ValueError("log-polar scalar must be finite or exact zero")
if log_abs > math.log(np.finfo(np.float64).max):
raise OverflowError("complex SWAP block mean exceeds float64 range")
return complex(math.exp(log_abs) * np.exp(1j * phase))
def _integrated_autocorrelation_time(values) -> float:
x = np.asarray(values, dtype=np.float64).reshape(-1)
if x.size < 2:
return 0.5
x = x - np.mean(x)
variance = float(np.dot(x, x) / x.size)
if not math.isfinite(variance) or variance <= 0.0:
return 0.5
correlations = []
for lag in range(1, x.size):
covariance = float(np.dot(x[:-lag], x[lag:]) / x.size)
correlations.append(covariance / variance)
tau = 0.5
previous_pair = math.inf
for offset in range(0, len(correlations) - 1, 2):
pair = correlations[offset] + correlations[offset + 1]
if not math.isfinite(pair) or pair <= 0.0:
break
pair = min(pair, previous_pair)
tau += pair
previous_pair = pair
return max(0.5, float(tau))
def _summarize_blocks(block_log_abs, block_phase):
logs = np.asarray(block_log_abs, dtype=np.float64).reshape(-1)
phases = np.asarray(block_phase, dtype=np.float64).reshape(-1)
if logs.shape != phases.shape or logs.size == 0:
raise ValueError("block log magnitudes and phases must match")
try:
blocks = np.asarray(
[
_log_polar_to_complex(float(value), float(angle))
for value, angle in zip(logs, phases, strict=True)
],
dtype=np.complex128,
)
except (OverflowError, ValueError):
return {
"n_blocks": int(logs.size),
"purity": None,
"naive_standard_error": None,
"standard_error": None,
"imaginary_mean": None,
"imaginary_naive_standard_error": None,
"imaginary_standard_error": None,
"integrated_autocorrelation_time_blocks": None,
"integrated_autocorrelation_time_imaginary_blocks": None,
"effective_blocks": 0.0,
"effective_imaginary_blocks": 0.0,
"largest_absolute_block_fraction": None,
"resolved": False,
"failure_reasons": ("block_mean_float64_overflow_or_nonfinite",),
"renyi2_nats": None,
"renyi2_bits": None,
"renyi2_standard_error_nats": None,
"renyi2_lower_3sigma_nats": None,
}
n_blocks = int(blocks.size)
real = blocks.real
imaginary = blocks.imag
purity = float(np.mean(real))
imaginary_mean = float(np.mean(imaginary))
naive_standard_error = (
float(np.std(real, ddof=1) / math.sqrt(n_blocks)) if n_blocks > 1 else math.inf
)
imaginary_naive_standard_error = (
float(np.std(imaginary, ddof=1) / math.sqrt(n_blocks))
if n_blocks > 1
else math.inf
)
tau = _integrated_autocorrelation_time(real)
effective_blocks = float(n_blocks / (2.0 * tau))
imaginary_tau = _integrated_autocorrelation_time(imaginary)
effective_imaginary_blocks = float(n_blocks / (2.0 * imaginary_tau))
standard_error = (
float(np.std(real, ddof=1) / math.sqrt(effective_blocks))
if n_blocks > 1
else math.inf
)
imaginary_standard_error = (
float(np.std(imaginary, ddof=1) / math.sqrt(effective_imaginary_blocks))
if n_blocks > 1
else math.inf
)
absolute_sum = float(np.sum(np.abs(blocks)))
tail_fraction = (
float(np.max(np.abs(blocks)) / absolute_sum) if absolute_sum > 0.0 else 1.0
)
failures = []
if n_blocks < 16:
failures.append("too_few_blocks")
if not math.isfinite(purity) or not math.isfinite(standard_error):
failures.append("nonfinite_real_estimate")
elif purity <= 3.0 * standard_error:
failures.append("purity_not_resolved_above_zero")
if math.isfinite(imaginary_standard_error):
if abs(imaginary_mean) > 3.0 * imaginary_standard_error:
failures.append("imaginary_null_test_failed")
else:
failures.append("nonfinite_imaginary_uncertainty")
if purity > 1.0:
failures.append("purity_point_above_physical_upper_bound")
if effective_blocks < 8.0:
failures.append("insufficient_effective_blocks")
if tail_fraction > 0.25:
failures.append("single_block_tail_dominance")
resolved = not failures
entropy = -math.log(purity) if resolved else None
entropy_standard_error = standard_error / purity if resolved else None
purity_upper_3sigma = min(1.0, purity + 3.0 * standard_error) if resolved else None
entropy_lower_3sigma = (
max(0.0, -math.log(purity_upper_3sigma))
if purity_upper_3sigma is not None
else None
)
return {
"n_blocks": n_blocks,
"purity": purity,
"naive_standard_error": naive_standard_error,
"standard_error": standard_error,
"imaginary_mean": imaginary_mean,
"imaginary_naive_standard_error": imaginary_naive_standard_error,
"imaginary_standard_error": imaginary_standard_error,
"integrated_autocorrelation_time_blocks": tau,
"integrated_autocorrelation_time_imaginary_blocks": imaginary_tau,
"effective_blocks": effective_blocks,
"effective_imaginary_blocks": effective_imaginary_blocks,
"largest_absolute_block_fraction": tail_fraction,
"resolved": resolved,
"failure_reasons": tuple(failures),
"renyi2_nats": entropy,
"renyi2_bits": entropy / math.log(2.0) if entropy is not None else None,
"renyi2_standard_error_nats": entropy_standard_error,
"renyi2_lower_3sigma_nats": entropy_lower_3sigma,
}
def _evaluate_swap(
prepared,
x,
y,
route,
mask,
*,
n_spins: int,
chunk_size: int,
):
logs = []
phases = []
valid = []
for start in range(0, x.shape[0], chunk_size):
stop = min(start + chunk_size, x.shape[0])
values = _swap_log_ratios(
prepared.wavefunction,
x[start:stop],
y[start:stop],
route,
mask,
n_spins=n_spins,
)
values = jax.device_get(values)
logs.append(np.asarray(values[0]))
phases.append(np.asarray(values[1]))
valid.append(np.asarray(values[2]))
return (
np.concatenate(logs),
np.concatenate(phases),
np.concatenate(valid),
)
def _result(log_abs, phase, valid) -> Renyi2Result:
swap_log_abs = np.asarray(log_abs)
swap_phase = np.asarray(phase)
valid_denominator = np.asarray(valid, dtype=np.bool_)
if (
swap_log_abs.ndim != 2
or swap_log_abs.shape != swap_phase.shape
or swap_log_abs.shape != valid_denominator.shape
):
raise ValueError("SWAP blocks must have aligned shape [blocks, pairs]")
if not np.all(valid_denominator):
raise RuntimeError("SWAP denominator contains a zero wavefunction coefficient")
block_values = [
_complex_mean_log_polar(logs, phases)
for logs, phases in zip(swap_log_abs, swap_phase, strict=True)
]
block_log_abs = np.asarray([value[0] for value in block_values], dtype=np.float64)
block_phase = np.asarray([value[1] for value in block_values], dtype=np.float64)
summary = _summarize_blocks(block_log_abs, block_phase)
mean_log_abs, mean_phase = _complex_mean_log_polar(block_log_abs, block_phase)
return Renyi2Result(
purity=summary["purity"],
imaginary_mean=summary["imaginary_mean"],
standard_error=summary["standard_error"],
renyi2_nats=summary["renyi2_nats"],
renyi2_bits=summary["renyi2_bits"],
resolved=summary["resolved"],
failure_reasons=summary["failure_reasons"],
naive_standard_error=summary["naive_standard_error"],
imaginary_standard_error=summary["imaginary_standard_error"],
imaginary_naive_standard_error=summary["imaginary_naive_standard_error"],
integrated_autocorrelation_time_blocks=summary[
"integrated_autocorrelation_time_blocks"
],
integrated_autocorrelation_time_imaginary_blocks=summary[
"integrated_autocorrelation_time_imaginary_blocks"
],
effective_blocks=summary["effective_blocks"],
effective_imaginary_blocks=summary["effective_imaginary_blocks"],
largest_absolute_block_fraction=summary["largest_absolute_block_fraction"],
renyi2_standard_error_nats=summary["renyi2_standard_error_nats"],
renyi2_lower_3sigma_nats=summary["renyi2_lower_3sigma_nats"],
n_blocks=summary["n_blocks"],
mean_log_abs=mean_log_abs,
mean_phase=mean_phase,
block_log_abs=block_log_abs,
block_phase=block_phase,
swap_log_abs=swap_log_abs,
swap_phase=swap_phase,
valid_denominator=valid_denominator,
)
def renyi2_purity(
prepared: PreparedInference,
replica_x,
replica_y,
subsystem: Sequence[int] | Sequence[bool] | np.ndarray,
*,
chunk_size: int = 256,
) -> Renyi2Result:
if int(chunk_size) < 1:
raise ValueError("chunk_size must be positive")
route, n_spins = _geometry(prepared)
x = _as_bits(replica_x, n_spins=n_spins)
y = _as_bits(replica_y, n_spins=n_spins)
if x.shape != y.shape:
raise ValueError("replica batches must have the same shape")
if x.ndim == 2:
x = x[None, ...]
y = y[None, ...]
n_blocks, pairs_per_block = x.shape[:2]
mask = _subsystem_mask(subsystem, n_spins=n_spins)
values = _evaluate_swap(
prepared,
x.reshape((n_blocks * pairs_per_block, n_spins)),
y.reshape((n_blocks * pairs_per_block, n_spins)),
route,
mask,
n_spins=n_spins,
chunk_size=int(chunk_size),
)
return _result(
values[0].reshape((n_blocks, pairs_per_block)),
values[1].reshape((n_blocks, pairs_per_block)),
values[2].reshape((n_blocks, pairs_per_block)),
)
def measure_renyi2(
prepared: PreparedInference,
replica_x: BasisSamplerState,
replica_y: BasisSamplerState,
subsystem: Sequence[int] | Sequence[bool] | np.ndarray,
*,
blocks: int = 16,
samples_per_block: int = 1,
steps_between: int = 24,
chunk_size: int = 256,
):
if not isinstance(replica_x, BasisSamplerState) or not isinstance(
replica_y, BasisSamplerState
):
raise TypeError("replicas must be BasisSamplerState values")
if int(blocks) < 1:
raise ValueError("blocks must be positive")
if int(samples_per_block) < 1:
raise ValueError("samples_per_block must be positive")
if int(steps_between) < 1:
raise ValueError("steps_between must be positive")
if int(chunk_size) < 1:
raise ValueError("chunk_size must be positive")
route, n_spins = _geometry(prepared)
if replica_x.bits.shape != replica_y.bits.shape:
raise ValueError("replica states must have the same walker shape")
if replica_x.bits.ndim != 2 or replica_x.bits.shape[-1] != n_spins:
raise ValueError("basis state width does not match the prepared system")
_require_finite_state(replica_x)
_require_finite_state(replica_y)
mask = _subsystem_mask(subsystem, n_spins=n_spins)
block_logs = []
block_phases = []
block_valid = []
for _ in range(int(blocks)):
logs = []
phases = []
valid = []
for _ in range(int(samples_per_block)):
replica_x = _run_basis_steps(
replica_x,
prepared.wavefunction,
route,
n_spins=n_spins,
n_steps=int(steps_between),
)
replica_y = _run_basis_steps(
replica_y,
prepared.wavefunction,
route,
n_spins=n_spins,
n_steps=int(steps_between),
)
values = _evaluate_swap(
prepared,
replica_x.bits,
replica_y.bits,
route,
mask,
n_spins=n_spins,
chunk_size=int(chunk_size),
)
logs.append(values[0])
phases.append(values[1])
valid.append(values[2])
block_logs.append(np.concatenate(logs))
block_phases.append(np.concatenate(phases))
block_valid.append(np.concatenate(valid))
result = _result(
np.stack(block_logs),
np.stack(block_phases),
np.stack(block_valid),
)
return replica_x, replica_y, result
__all__ = [
"BasisSamplerState",
"Renyi2Result",
"burn_in_basis",
"measure_renyi2",
"renyi2_purity",
"step_basis",
]
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