tiny tools for FCIQMC analysis
pyblock
>>> draw.draw(fname, estimator, rolling, cutoff)
# draw step-energy curve for NECI, MNECI or DNECI outputs
Args:
fname: None or str. FCIMCStats or fciqmc_stats file.
estimator: str. 'trial' for trial wf estimator or 'projE' for HF estimator
rolling: int. rolling window to smooth step-energy curve
cutoff: int. start step for drawing
>>> draw.diagnostic(fname, cutoff)
# draw numerator and denominator for trial and projection (HF) estimator
>>> get_etot.etot(fname, start, end)
# perform block analysis and print energy/std err for NECI, MNECI or DNECI