def make_molecule(self):
mol = Mole()
mol.atom = """
O 0 0 0
H 1 0 0
H 0 1 0
"""
mol.basis = "sto-3g"
mol.build()
return mol
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()
# Unless required by applicable law or agreed to in writing, software # distributed under the License is distributed on an "AS IS" BASIS, # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. # See the License for the specific language governing permissions and # limitations under the License. import unittest import numpy from pyscf.gto import Mole from pyscf.scf import RHF from pyscf.lo.cholesky import cholesky_mos 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