def test_iter_sd(self):
"""CCSD iterations."""
ampl, e2 = kernel(self.eris, equations_sd, ("t1", "t2"))
testing.assert_allclose(e2, self.ccsd.e_corr)
testing.assert_allclose(ampl["t1"], self.ccsd.t1, atol=1e-8)
testing.assert_allclose(ampl["t2"], self.ccsd.t2, atol=1e-8)
def test_iter_s(self):
"""CCS iterations."""
ampl, e1 = kernel(self.eris, equations_s, ("t1", ))
testing.assert_allclose(e1, 0, atol=1e-8)
# TODO: atol=1e-8 does not work
testing.assert_allclose(ampl["t1"], 0, atol=1e-6)
def test_iter_s(self):
"""CCS iterations."""
ampl, e1 = kernel(self.eris, equations_s, ("t1", ), tolerance=1e-6)
# TODO: MRCC energy is way off expected
testing.assert_allclose(self.mf.e_tot + e1,
-74.841686696943,
atol=1e-4)
def test_iter_sdt(self):
"""CCSDT iterations (there are no triple excitations for a 2-electron system)."""
ampl, e3 = kernel(self.eris, equations_sdt, ("t1", "t2", "t3"))
testing.assert_allclose(e3, self.ccsd.e_corr, atol=1e-8)
testing.assert_allclose(ampl["t1"], self.ccsd.t1, atol=1e-8)
testing.assert_allclose(ampl["t2"], self.ccsd.t2, atol=1e-8)
testing.assert_allclose(ampl["t3"], 0, atol=1e-8)
def test_iter_sdt(self):
"""CCSDT iterations."""
ampl, e3 = kernel(self.eris,
equations_sdt, ("t1", "t2", "t3"),
tolerance=1e-6)
testing.assert_allclose(self.mf.e_tot + e3,
-76.189327633478,
atol=1e-4)
def test_iter_sd(self):
"""CCSD iterations."""
ampl, e2 = kernel(self.eris,
equations_sd, ("t1", "t2"),
tolerance=1e-6)
testing.assert_allclose(self.mf.e_tot + e2,
-76.185805898396,
atol=1e-4)