def setUpModule():
global mol, mf
mol = Mole()
mol.atom = '''
C 0.681068338 0.605116159 0.307300799
C -0.733665805 0.654940451 -0.299036438
C -1.523996730 -0.592207689 0.138683275
H 0.609941801 0.564304456 1.384183068
H 1.228991034 1.489024155 0.015946420
H -1.242251083 1.542928348 0.046243898
H -0.662968178 0.676527364 -1.376503770
H -0.838473936 -1.344174292 0.500629028
H -2.075136399 -0.983173387 -0.703807608
H -2.212637905 -0.323898759 0.926200671
O 1.368219958 -0.565620846 -0.173113101
H 2.250134219 -0.596689848 0.204857736
'''
mol.basis = 'STO-3G'
mol.verbose = 0
mol.output = None
mol.build()
mf = RHF(mol)
mf.conv_tol = 1.0e-12
mf.kernel()
C 0.681068338 0.605116159 0.307300799
C -0.733665805 0.654940451 -0.299036438
C -1.523996730 -0.592207689 0.138683275
H 0.609941801 0.564304456 1.384183068
H 1.228991034 1.489024155 0.015946420
H -1.242251083 1.542928348 0.046243898
H -0.662968178 0.676527364 -1.376503770
H -0.838473936 -1.344174292 0.500629028
H -2.075136399 -0.983173387 -0.703807608
H -2.212637905 -0.323898759 0.926200671
O 1.368219958 -0.565620846 -0.173113101
H 2.250134219 -0.596689848 0.204857736
'''
mol.basis = 'STO-3G'
mol.verbose = 0
mol.output = None
mol.build()
mf = RHF(mol)
mf.conv_tol = 1.0e-12
mf.kernel()
class KnownValues(unittest.TestCase):
def setUp(self):
self.mol = mol.copy()
self.mo_coeff = mf.mo_coeff.copy()
self.nocc = numpy.count_nonzero(mf.mo_occ > 0)
self.rdm1_rhf = mf.make_rdm1()
self.sao = mf.get_ovlp()