HeatFluxAutoCorrelation

class torch_sim.properties.correlations.HeatFluxAutoCorrelation(*, model, window_size, device, use_running_average=True, normalize=True)

Bases: object

Calculator for heat flux autocorrelation function (HFACF).

Computes HFACF by averaging over atoms and dimensions, with optional running average across correlation windows.

Using HeatFluxAutoCorrelation with TrajectoryReporter:

# Create HFACF calculator
hfacf_calc = HeatFluxAutoCorrelation(
    window_size=100,
    device=device,
    use_running_average=True,
    model=model,
)

# Set up trajectory reporter
reporter = TrajectoryReporter(
    "simulation_hfacf.h5",
    state_frequency=100,
    prop_calculators={10: {"hfacf": hfacf_calc}},
)

Parameters:

• model (Module)

• window_size (int)

• device (device)

• use_running_average (bool)

• normalize (bool)

property hfacf: Tensor

Current HFACF result.