pyhande.canonical¶
Analysis of data from canonical thermodynamic calculations.
- pyhande.canonical.analyse_hf_observables(means, covariances, nsamples)¶
Perform Error analysis for Hartree-Fock estimates which are the ratio of two quantities.
- Parameters:
means (
pandas.DataFrame) – Data frame containing means of verious observables.covariances (
pandas.DataFrame) – Data frame containing covariances between various observables.nsamples (int) – Number of samples contributing to estimates and standard errors
- Returns:
results – Averaged Hartree-Fock estimates along with error estimates.
- Return type:
- pyhande.canonical.estimates(metadata, data)¶
Perform error analysis for canonical thermodynamic estimates.
- Parameters:
metadata (dict) – metadata (i.e. calculation information, parameters and settings) extracted from output files.
data (
pandas.DataFrame) – HANDE QMC data.
- Returns:
results – Averaged estimates.
- Return type: