示例#1
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 def test_CH4(self):
     bfs = basisset(ch4,'cc-pvdz')
     hamiltonian = rhf(bfs, twoe_factory=libint_twoe_integrals)
     iterator = SCFIterator(hamiltonian)
     iterator.converge()
     self.assertTrue(iterator.converged)
     nvirt = len(bfs)-ch4.nocc()
     eccsd = ccsd(hamiltonian, iterator.orbs, iterator.orbe, ch4.nocc(), nvirt)
     self.assertAlmostEqual(eccsd, -0.189626419684193, 7)
示例#2
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 def test_H2(self):
     bfs = basisset(h2,'cc-pvdz')
     hamiltonian = rhf(bfs, twoe_factory=libint_twoe_integrals)
     iterator = SCFIterator(hamiltonian)
     iterator.converge()
     self.assertTrue(iterator.converged)
     nvirt = len(bfs)-h2.nocc()
     eccsd = ccsd(hamiltonian, iterator.orbs, iterator.orbe, h2.nocc(), nvirt)
     self.assertAlmostEqual(eccsd, -0.034544318453406, 8)
示例#3
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 def test_LiH(self):
     bfs = basisset(lih,'cc-pvdz')
     hamiltonian = rhf(bfs, twoe_factory=libint_twoe_integrals)
     iterator = SCFIterator(hamiltonian)
     iterator.converge()
     self.assertTrue(iterator.converged)
     nvirt = len(bfs)-lih.nocc()
     eccsd = ccsd(hamiltonian, iterator.orbs, iterator.orbe, lih.nocc(), nvirt)
     self.assertAlmostEqual(eccsd, -0.032399770519793, 7)