pytc.vmc.mcmc_utils

Utility functions for analyzing quantum Monte Carlo samples.

Functions

_distribute_electrons_by_pairing	Distribute electrons across atoms following physical pairing patterns.
analyze_energies	Analyze energy convergence and statistics from sampling results.
init_electron_configs	Initialize electron configurations based on atomic positions with proper spin ordering.
load_optimization_history	Load the optimization history from an HDF5 file.
prepare_sampling_results	Prepare standardized sampling results dictionary.
report_progress	Print progress information.
save_optimization_history	Save the optimization history dictionary to an HDF5 file.