profess.System.minimize_energy

System.minimize_energy(energy_tol=1e-7, window_size=3, max_iter=1000)

Minimize total energy with LBFGS algorithm.

Parameters:

energy_tolfloat, optional

Convergence tolerance.

window_sizeint, optional

Convergence achieved after the energy changes by less than energy_tol over window_size steps.

max_iterint, optional

Maximum iterations permitted.

Returns:

systemprofess.System