from pyscf import gto, scf, lib
import stability, newton_ah

lib.num_threads(4)

mol = gto.M(atom = '''H 0.0 0.0 0.0; H 0.0 0.0 1.0''', 
    basis='3-21g',
    #verbose = 9
)
mf = scf.RHF(mol)
mf.max_cycle=2
mf.kernel()

mf2 = mf.newton()
mf2.verbose = 9
#stability.rhf_internal(mf)
mf2.build(mf2.mol)
mf2.dump_flags()

mf2.converged, mf2.e_tot, mf2.mo_energy, mf2.mo_coeff, mf2.mo_occ = \
    newton_ah.kernel(mf2, mf.mo_coeff, mf.mo_occ, conv_tol=mf2.conv_tol,
                       max_cycle=mf2.max_cycle,
                       callback=mf2.callback, verbose=9)
mf2._finalize()