def test_ccd(self):
no = self.no
nv = self.nv
T1old, T2old = test_utils.make_random_T(no, nv)
L1old, L2old = test_utils.make_random_L(no, nv)
F, I = test_utils.make_random_integrals(no, nv)
T1old = numpy.zeros((nv, no))
L1old = numpy.zeros((no, nv))
L2 = cc_equations.ccd_lambda_simple(F, I, L2old, T2old)
L1t, L2t \
= cc_equations.ccsd_lambda_simple(F, I, L1old, L2old, T1old, T2old)
D = numpy.linalg.norm(L2 - L2t)
s = D < self.thresh
err = "Error in CCD L2"
self.assertTrue(s, err)
def test_ccsd_stanton(self):
no = self.no
nv = self.nv
T1old, T2old = test_utils.make_random_T(no, nv)
L1old, L2old = test_utils.make_random_L(no, nv)
F, I = test_utils.make_random_integrals(no, nv)
L1sim, L2sim = cc_equations.ccsd_lambda_simple(F, I, L1old, L2old,
T1old, T2old)
L1opt, L2opt = cc_equations.ccsd_lambda_stanton(
F, I, L1old, L2old, T1old, T2old)
D1 = numpy.linalg.norm(L1sim - L1opt)
D2 = numpy.linalg.norm(L2sim - L2opt)
s1 = D1 < self.thresh
s2 = D2 < self.thresh
e1 = "Error in optimized L1"
e2 = "Error in optimized L2"
self.assertTrue(s1, e1)
self.assertTrue(s2, e2)