torch_sim.properties.correlations

Correlation function calculators for time series data.

Module provides efficient calculator for time correlation functions [1], including both autocorrelation and cross-correlation functionality. Leverages FFT-based methods [2] for performance and supports both CPU and GPU acceleration through PyTorch.

The CorrelationCalculator class provides on-the-fly correlation calculations during simulation runs, and a CircularBuffer utility class assists in data storage without frequent reallocations.

The VelocityAutoCorrelation class provides an interface for computing the velocity autocorrelation functions (VACF).

References

[1]

D. Frenkel and B. Smit, “Understanding molecular simulation: From algorithms to applications”, Academic Press, 2002.

[2]

pwtools: Phonon DOS

Classes

CircularBuffer	Circular buffer for storing time series data.
CorrelationCalculator	Efficient on-the-fly correlation function calculator.
VelocityAutoCorrelation	Calculator for velocity autocorrelation function (VACF).