quemb.shared.external.optqn

Functions

ccsdres_func(mf, vpots, eri, nsocc)
get_atbe_Jblock_frag(fobj, res_func)
get_be_error_jacobian(n_frag, Fobjs[, ...])
get_be_error_jacobian_selffrag(self[, ...])
get_vpots_frag(nao, rel_AO_per_edge, AO_in_frag)
hfres_func(mf, vpots, eri, nsocc)
line_search_LF(func, xold, fold, dx, iter_)	Adapted from D.-H.
mp2res_func(mf, vpots, eri, nsocc)
trustRegion(func, xold, fold, Binv[, c])	Perform Trust Region Optimization.

Classes

FrankQN(func, x0, f0, J0[, trust, max_space])

Quasi Newton Optimization