def test_kernel_small_system(self):
e1, c1 = selected_ci.kernel(h1[:2, :2], eri[:6], 2, (1, 1), nroots=2)
e2, c2 = direct_spin1.kernel(h1[:2, :2], eri[:6], 2, (1, 1), nroots=2)
self.assertAlmostEqual(abs(numpy.array(e1) - e2).max(), 0, 9)
self.assertRaises(RuntimeError,
selected_ci.kernel,
h1[:2, :2],
eri[:6],
2, (1, 1),
nroots=6)
def test_kernel(self):
myci = selected_ci.SCI()
e1, c1 = selected_ci.kernel(h1, eri, norb, nelec)
e2, c2 = direct_spin1.kernel(h1, eri, norb, nelec)
self.assertAlmostEqual(e1, e2, 9)
self.assertAlmostEqual(abs(numpy.dot(c1.ravel(), c2.ravel())), 1, 9)
dm1_1 = myci.make_rdm1(c1, norb, nelec)
dm1_2 = direct_spin1.make_rdm1(c2, norb, nelec)
self.assertAlmostEqual(abs(dm1_1 - dm1_2).sum(), 0, 4)
dm2_1 = myci.make_rdm2(c1, norb, nelec)
dm2_2 = direct_spin1.make_rdm12(c2, norb, nelec)[1]
self.assertAlmostEqual(abs(dm2_1 - dm2_2).sum(), 0, 2)
def test_kernel(self):
myci = selected_ci.SCI()
e1, c1 = selected_ci.kernel(h1, eri, norb, nelec, nroots=2)
e1 = e1[0]
c1 = c1[0]
e2, c2 = direct_spin1.kernel(h1, eri, norb, nelec)
self.assertAlmostEqual(e1, e2, 9)
self.assertAlmostEqual(abs(numpy.dot(c1.ravel(), c2.ravel())), 1, 9)
dm1_1 = myci.make_rdm1(c1, norb, nelec)
dm1_2 = direct_spin1.make_rdm1(c2, norb, nelec)
self.assertAlmostEqual(abs(dm1_1 - dm1_2).sum(), 0, 4)
dm2_1 = myci.make_rdm2(c1, norb, nelec)
dm2_2 = direct_spin1.make_rdm12(c2, norb, nelec)[1]
self.assertAlmostEqual(abs(dm2_1 - dm2_2).sum(), 0, 2)
e1, c1 = selected_ci_spin0.kernel(h1, eri, norb, nelec)
self.assertAlmostEqual(e1, e2, 9)
self.assertAlmostEqual(abs(numpy.dot(c1.ravel(), c2.ravel())), 1, 9)
e1, c1 = selected_ci_slow.kernel(h1, eri, norb, nelec)
self.assertAlmostEqual(e1, e2, 9)
def test_kernel_small_system(self):
e1, c1 = selected_ci.kernel(h1[:2,:2], eri[:6], 2, (1,1), nroots=2)
e2, c2 = direct_spin1.kernel(h1[:2,:2], eri[:6], 2, (1,1), nroots=2)
self.assertAlmostEqual(abs(numpy.array(e1) - e2).max(), 0, 9)
self.assertRaises(RuntimeError, selected_ci.kernel, h1[:2,:2], eri[:6], 2, (1,1), nroots=6)
