qmctorch.utils.plot_data module

qmctorch.utils.plot_data.plot_energy(local_energy, e0=None, show_variance=False)[source]

Plot the evolution of the energy

Parameters:
  • local_energy (np.ndarray) – local energies along the trajectory
  • e0 (float, optional) – Target value for the energy. Defaults to None.
  • show_variance (bool, optional) – show the variance if True. Defaults to False.
qmctorch.utils.plot_data.plot_data(observable, obsname)[source]

Plot the evolution a given data

Parameters:
  • obs_dict (SimpleNamespace) – namespace of observable
  • obsname (str) – name (key) of the desired observable
qmctorch.utils.plot_data.plot_walkers_traj(eloc, walkers='mean')[source]

Plot the trajectory of all the individual walkers

Parameters:
  • obs (SimpleNamespace) – Namespace of the observables
  • walkers (int, str, optional) – all, mean or index of a given walker Defaults to ‘all’
qmctorch.utils.plot_data.plot_correlation_coefficient(eloc, size_max=100)[source]
Plot the correlation coefficient of the local energy
and fit the curve to an exp to extract the correlation time.
Parameters:
  • eloc (np.ndarray) – values of the local energy (Nstep, Nwalk)
  • size_max (int, optional) – maximu number of MC step to consider.Defaults to 100.
Returns:

correlation coefficients (size_max, Nwalkers), correlation time
Return type:

np.ndarray, float
qmctorch.utils.plot_data.plot_integrated_autocorrelation_time(eloc, rho=None, size_max=100, C=5)[source]

compute/plot the integrated autocorrelation time

Parameters:
  • eloc (np.ndarray, optional) – local energy values (Nstep, Nwalkers)
  • rho (np.ndarray, optional) – Correlation coefficient. Defaults to None.
  • size_max (int, optional) – maximu number of MC step to consider.Defaults to 100.
  • C (int, optional) – [description]. Defaults to 5.
qmctorch.utils.plot_data.plot_blocking_energy(eloc, block_size, walkers='mean')[source]

Plot the blocked energy values

Parameters:
  • eloc (np.ndarray) – values of the local energies
  • block_size (int) – size of the block
  • walkers (str, optional) – which walkers to plot (mean, all, index or list). Defaults to ‘mean’.
Raises:

ValueError – [description]
qmctorch.utils.plot_data.plot_correlation_time(eloc)[source]

Plot the blocking thingy

Parameters:eloc (np.array) – values of the local energy
qmctorch.utils.plot_data.plot_block(eloc)[source]

Plot the blocking thingy

Parameters:eloc (np.array) – values of the local energy