Exemple #1
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 def test_ham_s2_ovlp (self):
     h1, h2 = ham_2q (las, las.mo_coeff, veff_c=None, h2eff_sub=None)[1:]
     lbls = ('ham','s2','ovlp')
     mats_o0 = op_o0.ham (las, h1, h2, las.ci, idx_all, orbsym=orbsym, wfnsym=wfnsym)
     fps_o0 = [lib.fp (mat) for mat in mats_o0]
     mats_o1 = op_o1.ham (las, h1, h2, las.ci, idx_all, orbsym=orbsym, wfnsym=wfnsym)
     for lbl, mat, fp in zip (lbls, mats_o1, fps_o0):
         with self.subTest(matrix=lbl):
             self.assertAlmostEqual (lib.fp (mat), fp, 9)
Exemple #2
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 def test_rdms (self):    
     h0, h1, h2 = ham_2q (las, las.mo_coeff)
     d1_r = rdm1s.sum (1)
     d2_r = rdm2s.sum ((1, 4))
     nelec = float (sum (las.nelecas))
     for ix, (d1, d2) in enumerate (zip (d1_r, d2_r)):
         with self.subTest (root=ix):
             self.assertAlmostEqual (np.trace (d1), nelec,  9)
             self.assertAlmostEqual (np.einsum ('ppqq->',d2), nelec*(nelec-1), 9)
     e_roots_test = h0 + np.tensordot (d1_r, h1, axes=2) + np.tensordot (d2_r, h2, axes=4) / 2
     for e1, e0 in zip (e_roots_test, e_roots):
         self.assertAlmostEqual (e1, e0, 8)