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.
_load_element	Recursively reconstructs the dictionary/list tree from an HDF5 group/dataset.
_save_element	Recursively saves elements (dicts, lists, arrays) to an HDF5 group.
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.
load_walkers	Load a Walker's full state previously saved by save_walkers.
prepare_sampling_results	Prepare standardized sampling results dictionary.
report_progress	Print progress information.
resample_walkers	Bootstrap-resample a smaller (already-equilibrated) walker ensemble up to a larger target size, inheriting its equilibration instead of paying a full cold-start burn-in.
save_optimization_history	Save the optimization history dictionary to an HDF5 file.
save_walkers	Save a Walker's full state (positions plus cached psi/det/grad/lap fields) to an HDF5 file, for continuing MCMC sampling in a later, separate process invocation without re-burning-in.