def setUp(self):
super().setUp()
driver = PSI4Driver([
"molecule h2 {",
" 0 1",
" H 0.0 0.0 0.0",
" H 0.0 0.0 0.735",
" no_com",
" no_reorient",
"}",
"",
"set {",
" basis sto-3g",
" scf_type pk",
"}",
])
self.driver_result = driver.run()
def test_psi4_failure(self):
"""check we catch psi4 failures (bad scf type used here)"""
bad_cfg = """
molecule h2 {
0 1
H 0.0 0.0 0.0
H 0.0 0.0 0.735
no_com
no_reorient
}
set {
basis sto-3g
scf_type unknown
}
"""
driver = PSI4Driver(bad_cfg)
with self.assertRaises(QiskitNatureError) as ctxmgr:
_ = driver.run()
self.assertTrue(str(ctxmgr.exception).startswith("'psi4 process return code"))
def test_input_format_string(self):
"""input as a multi line string"""
cfg = """
molecule h2 {
0 1
H 0.0 0.0 0.0
H 0.0 0.0 0.735
no_com
no_reorient
}
set {
basis sto-3g
scf_type pk
}
"""
driver = PSI4Driver(cfg)
driver_result = driver.run()
electronic_energy = cast(ElectronicEnergy, driver_result.get_property(ElectronicEnergy))
self.assertAlmostEqual(electronic_energy.reference_energy, -1.117, places=3)
def test_input_format_list(self):
"""input as a list"""
driver = PSI4Driver(
[
"molecule h2 {",
" 0 1",
" H 0.0 0.0 0.0",
" H 0.0 0.0 0.735",
" no_com",
" no_reorient",
"}",
"",
"set {",
" basis sto-3g",
" scf_type pk",
"}",
]
)
driver_result = driver.run()
electronic_energy = cast(ElectronicEnergy, driver_result.get_property(ElectronicEnergy))
self.assertAlmostEqual(electronic_energy.reference_energy, -1.117, places=3)
def test_oh_uhf(self):
"""oh uhf test"""
driver = PSI4Driver(config=self.psi4_oh_config.format("uhf"))
result = self._run_driver(driver)
self._assert_energy_and_dipole(result, "oh")
def test_lih_uhf(self):
"""lih uhf test"""
driver = PSI4Driver(config=self.psi4_lih_config.format("uhf"))
result = self._run_driver(driver,
transformers=[FreezeCoreTransformer()])
self._assert_energy_and_dipole(result, "lih")
def setUp(self):
super().setUp()
PSI4Driver(config=self.psi4_lih_config.format("rhf"))
def test_input_format_fail(self):
"""input type failure"""
with self.assertRaises(QiskitNatureError):
_ = PSI4Driver(1.000)
def setUp(self):
super().setUp()
PSI4Driver.check_installed()