def test_h2(self):
bfs = basisset(h2,'6-31g**')
solver=rhf(h2,bfs)
solver.converge()
nvirt = len(bfs)-h2.nocc()
emp2 = mp2(solver.i2,solver.orbs,solver.orbe,h2.nocc(),len(bfs)-h2.nocc())
self.assertAlmostEqual(emp2,-0.02632654197486595)
return
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()
emp2 = mp2(hamiltonian, iterator.orbs, iterator.orbe, h2.nocc(), nvirt)
self.assertAlmostEqual(emp2, -0.026304104341, 6)
def test_h2(self):
bfs = basisset(h2, '6-31g**')
solver = rhf(h2, bfs)
solver.converge()
nvirt = len(bfs) - h2.nocc()
emp2 = mp2(solver.i2, solver.orbs, solver.orbe, h2.nocc(),
len(bfs) - h2.nocc())
self.assertAlmostEqual(emp2, -0.02632654197486595)
return
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)