def test_CH3(self):
"""CH3 radical"""
CH3 = read_xyz('./molfiles/CH3.xyz')
bfs = basisset(CH3,'sto-3g')
hamiltonian = cuhf(bfs, twoe_factory=libint_twoe_integrals)
iterator = USCFIterator(hamiltonian)
iterator.converge()
self.assertTrue(iterator.converged)
self.assertAlmostEqual(iterator.energy, -38.952023222533, 5)
def test_CF3(self):
"""CF3 radical"""
CF3 = read_xyz('./molfiles/CF3.xyz')
bfs = basisset(CF3,'sto-3g')
hamiltonian = cuhf(bfs, twoe_factory=libint_twoe_integrals)
iterator = USCFIterator(hamiltonian)
iterator.converge()
self.assertTrue(iterator.converged)
self.assertAlmostEqual(iterator.energy, -331.480688906400, 5)
def test_B12(self):
"""B12 symmetry Ih"""
B12 = read_xyz('./molfiles/B12.xyz')
bfs = basisset(B12,'sto-3g')
hamiltonian = rhf(bfs, twoe_factory=libint_twoe_integrals)
iterator = SCFIterator(hamiltonian)
iterator.converge()
self.assertTrue(iterator.converged)
self.assertAlmostEqual(iterator.energy, -290.579419642829, 0)
def test_N8(self):
"""N8"""
N8 = read_xyz('./molfiles/N8.xyz')
bfs = basisset(N8,'cc-pvdz')
hamiltonian = rohf(bfs, twoe_factory=libint_twoe_integrals)
iterator = ROSCFIterator(hamiltonian)
iterator.converge()
self.assertTrue(iterator.converged)
self.assertAlmostEqual(iterator.energy, -434.992755329296, 5)
def test_C8H8(self):
"""C8H8"""
C8H8 = read_xyz('./molfiles/C8H8.xyz')
bfs = basisset(C8H8,'sto-6g')
hamiltonian = rhf(bfs, twoe_factory=libint_twoe_integrals)
iterator = SCFIterator(hamiltonian)
iterator.converge()
self.assertTrue(iterator.converged)
self.assertAlmostEqual(iterator.energy, -306.765545547300, 5)
def test_HBr(self):
"""HBr"""
HBr = read_xyz('./molfiles/HBr.xyz')
bfs = basisset(HBr,'sto-3g')
hamiltonian = rhf(bfs, twoe_factory=libint_twoe_integrals)
iterator = SCFIterator(hamiltonian)
iterator.converge()
self.assertTrue(iterator.converged)
self.assertAlmostEqual(iterator.energy, -2545.887434128302, 4)
def test_BrF5(self):
"""BrF5 symmetry C4v"""
BrF5 = read_xyz('./molfiles/BrF5.xyz')
bfs = basisset(BrF5,'sto-3g')
hamiltonian = rhf(bfs, twoe_factory=libint_twoe_integrals)
iterator = SCFIterator(hamiltonian)
iterator.converge()
self.assertTrue(iterator.converged)
self.assertAlmostEqual(iterator.energy, -3035.015731331871, 4)
def test_H2O_4(self):
"""H2O tethramer symmetry S4"""
H2O4 = read_xyz('./molfiles/H2O_4.xyz')
bfs = basisset(H2O4,'sto-3g')
hamiltonian = rhf(bfs, twoe_factory=libint_twoe_integrals)
iterator = SCFIterator(hamiltonian)
iterator.converge()
self.assertTrue(iterator.converged)
self.assertAlmostEqual(iterator.energy, -299.909789863537, 5)
def test_C2H2Cl2(self):
"""C2H2Cl2 symmetry C2H"""
C2H2Cl2 = read_xyz('./molfiles/C2H2Cl2.xyz')
bfs = basisset(C2H2Cl2,'sto-3g')
hamiltonian = rhf(bfs, twoe_factory=libint_twoe_integrals)
iterator = SCFIterator(hamiltonian)
iterator.converge()
self.assertTrue(iterator.converged)
self.assertAlmostEqual(iterator.energy, -967.533150337277, 4)
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_C24(self):
# FAIL
"""C24 symmetry Th"""
C24 = read_xyz('./molfiles/C24.xyz')
bfs = basisset(C24,'sto-3g')
hamiltonian = rhf(bfs, twoe_factory=libint_twoe_integrals)
iterator = SCFIterator(hamiltonian)
iterator.converge()
self.assertTrue(iterator.converged)
self.assertAlmostEqual(iterator.energy, -890.071915453874, 0)
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)
def test_CrCO6(self):
# FAIL
"""Cr(CO)6 symmetry Oh
Reference: Whitaker, A.; Jeffery, J. W. Acta Cryst. 1967, 23, 977. DOI: 10.1107/S0365110X67004153
"""
CrCO6 = read_xyz('./molfiles/CrCO6.xyz')
bfs = basisset(CrCO6,'sto-3g')
hamiltonian = rohf(bfs, twoe_factory=libint_twoe_integrals)
iterator = ROSCFIterator(hamiltonian)
iterator.converge()
self.assertTrue(iterator.converged)
self.assertAlmostEqual(iterator.energy, -1699.539642257497, 0)