quemb.kbe.pbe.BE.optimize¶
- BE.optimize(solver='MP2', method='QN', only_chem=False, use_cumulant=True, conv_tol=1e-06, relax_density=False, J0=None, nproc=1, ompnum=4, max_iter=500)¶
BE optimization function
Interfaces BEOPT to perform bootstrap embedding optimization.
- Parameters:
solver (str, optional) – High-level solver for the fragment, by default ‘MP2’
method (str, optional) – Optimization method, by default ‘QN’
only_chem (bool, optional) – If true, density matching is not performed – only global chemical potential is optimized, by default False
use_cumulant (
bool) – Whether to use the cumulant energy expression, by default True.conv_tol (float, optional) – Convergence tolerance, by default 1.e-6
relax_density (bool, optional) – Whether to use relaxed or unrelaxed densities, by default False This option is for using CCSD as solver. Relaxed density here uses Lambda amplitudes, whereas unrelaxed density only uses T amplitudes. c.f. See http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C34df668afbHW-7216-1405+00.htm for the distinction between the two
max_iter (int, optional) – Maximum number of optimization steps, by default 500
nproc (int) – Total number of processors assigned for the optimization. Defaults to 1. When nproc > 1, Python multithreading is invoked.
ompnum (int) – If nproc > 1, ompnum sets the number of cores for OpenMP parallelization. Defaults to 4
- Return type: