def test_1skp_et_2_0(self):
hatom = l2.HAtom(1.0)
l_op = hatom.h_minus_ene_op(1, 0.5)
driv = hatom.length(1, 0, 1)
z0 = 0.956-0.0623j
z1 = 0.615-1.052j
a0 = z0
b0 = z1/z0
res_et = opt_cbf.optimize_even_temp(l2.STO, 2, 2, a0, b0, [], driv, l_op)
us = [l2.STO(1.0, 2, z) for z in [z0, z1]]
res_ind= opt_cbf.optimize_simple(us, driv, l_op)
self.assertTrue(res_et[0])
for (u_et, u_ind) in zip(res_et[1], res_ind[1]):
self.assertAlmostEqual(u_et.z, u_ind.z)
def test_1skp_et_2_1(self):
hatom = l2.HAtom(1.0)
l_op = hatom.h_minus_ene_op(1, 0.1)
driv = hatom.length(1, 0, 1)
z0 = 0.957-0.0083j
z1 = 0.689-0.5476j
z2 = 0.168-0.644j
a0 = z0
b0 = z1/z0
res_et = opt_cbf.optimize_even_temp(l2.STO, 2, 2, a0, b0, [(2, z2)], driv, l_op)
us = [l2.STO(1.0, 2, z) for z in [z0, z1, z2]]
res_ind= opt_cbf.optimize_simple(us, driv, l_op)
self.assertTrue(res_et[0])
for (u_et, u_ind) in zip(res_et[1], res_ind[1]):
self.assertAlmostEqual(u_et.z, u_ind.z)