aiida_yambo.workflows.utils.predictor_2D

Module Contents

Classes

The_Predictor_2D

Class to analyse the convergence behaviour of a system

Functions

create_grid([edges, delta, alpha, add, var, shift])

aiida_yambo.workflows.utils.predictor_2D.create_grid(edges=[], delta=[], alpha=0.25, add=[[], []], var=['BndsRnXp', 'NGsBlkXp'], shift=[0, 0])

class aiida_yambo.workflows.utils.predictor_2D.The_Predictor_2D(**kwargs)

Class to analyse the convergence behaviour of a system using the new algorithm.

plot_scatter_contour_2D(fig, ax, x, y, z, vmin, vmax, colormap='gist_rainbow_r', marker='s', lw=7, label='', just_points=False, bar=False)

fit_space_2D(fit=False, alpha=1, beta=1, reference=None, verbose=True, plot=False, dim=100, colormap='gist_rainbow_r', b=None, g=None, save=False, thr_fx=5e-05, thr_fy=5e-05, thr_fxy=1e-08)

determine_next_calculation(overconverged_values=[], plot=False, colormap='gist_rainbow_r', reference=None, save=False)

check_the_point(old_hints={})

analyse(old_hints={}, reference=None, plot=False, save_fit=False, save_next=False, colormap='viridis', thr_fx=5e-05, thr_fy=5e-05, thr_fxy=1e-08)