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_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()
emp2 = mp2(hamiltonian, iterator.orbs, iterator.orbe, ch4.nocc(), nvirt)
self.assertAlmostEqual(emp2, -0.166640105042, 5)
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()
emp2 = mp2(hamiltonian, iterator.orbs, iterator.orbe, lih.nocc(), nvirt)
self.assertAlmostEqual(emp2, -0.023948620832, 5)
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_HBr(self):
HBr = read_xyz('./molfiles/HBr.xyz')
bfs = basisset(HBr,'cc-pvdz')
hamiltonian=rhf(bfs, twoe_factory=libint_twoe_integrals)
iterator = SCFIterator(hamiltonian)
iterator.converge()
self.assertTrue(iterator.converged)
nvirt = len(bfs)-HBr.nocc()
emp2 = mp2(hamiltonian, iterator.orbs, iterator.orbe, HBr.nocc(), nvirt)
self.assertAlmostEqual(emp2, -0.153284373119, 6)
def test_N8(self):
# 2.8 Gb memory needed
N8 = read_xyz('./molfiles/N8.xyz')
bfs = basisset(N8,'cc-pvdz')
hamiltonian=rhf(bfs, twoe_factory=libint_twoe_integrals)
iterator = SCFIterator(hamiltonian)
iterator.converge()
self.assertTrue(iterator.converged)
nvirt = len(bfs)-N8.nocc()
emp2 = mp2(hamiltonian, iterator.orbs, iterator.orbe, N8.nocc(), nvirt)
self.assertAlmostEqual(emp2, -1.328348475507, 6)