quemb.molbe.opt.BEOPT.optimize

BEOPT.optimize(method, J0=None, trust_region=False)

Main kernel to perform BE optimization

Parameters:

• method (str) – High-level quantum chemistry method.

• J0 (list of list of float, optional) – Initial Jacobian

• trust_region (bool, optional) – Use trust-region based QN optimization, by default False