def testLoadRadFromMoleProLog_F12(self):
"""
Uses a Molepro log file for OH (C2H4) to test that radical
energy can be properly read.
"""
log=MoleProLog(os.path.join(os.path.dirname(__file__),'files','OH_f12.out'))
E0=log.loadEnergy()
self.assertAlmostEqual(E0 / constants.Na / constants.E_h, -75.663696424380, 5)
def testLoadDzFromMoleProLog_F12(self):
"""
Uses a Molepro log file for ethylene_dz (C2H4) to test that F12a
energy can be properly read.
"""
log=MoleProLog(os.path.join(os.path.dirname(__file__),'data','ethylene_f12_dz.out'))
E0=log.loadEnergy()
self.assertAlmostEqual(E0 / constants.Na / constants.E_h, -78.474353559604, 5)
def testLoadQzFromMoleProLog_F12(self):
"""
Uses a Molepro log file for ethylene_qz (C2H4) to test that F12b
energy can be properly read.
"""
log=MoleProLog(os.path.join(os.path.dirname(__file__),'files','ethylene_f12_qz.out'))
E0=log.loadEnergy()
self.assertAlmostEqual(E0 / constants.Na / constants.E_h, -78.472682755635, 5)
def testLoadDzFromMoleProLog_F12(self):
"""
Uses a Molepro log file for ethylene_dz (C2H4) to test that F12a
energy can be properly read.
"""
log = MoleProLog(
os.path.join(os.path.dirname(__file__), 'data',
'ethylene_f12_dz.out'))
E0 = log.loadEnergy()
self.assertAlmostEqual(E0 / constants.Na / constants.E_h,
-78.474353559604, 5)