pyhande.canonical¶
Analysis of data from canonical thermodynamic calculations.
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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: - means (
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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: