def setUp(self):
super().setUp()
try:
driver = PSI4Driver(molecule=TestDriver.MOLECULE)
except QiskitNatureError as ex:
print(ex)
self.skipTest('PSI4 driver does not appear to be installed')
self.qmolecule = driver.run()
def setUp(self):
super().setUp()
try:
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', '}'
])
except QiskitNatureError:
self.skipTest('PSI4 driver does not appear to be installed')
self.qmolecule = driver.run()
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',
'}'])
qmolecule = driver.run()
self.assertAlmostEqual(qmolecule.hf_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",
"}",
])
qmolecule = driver.run()
self.assertAlmostEqual(qmolecule.hf_energy, -1.117, places=3)
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)
qmolecule = driver.run()
self.assertAlmostEqual(qmolecule.hf_energy, -1.117, places=3)
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 setUp(self):
super().setUp()
try:
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",
"}",
]
)
except QiskitNatureError:
self.skipTest("PSI4 driver does not appear to be installed")
self.qmolecule = driver.run()
def test_input_format_fail(self):
""" input type failure """
with self.assertRaises(QiskitNatureError):
_ = PSI4Driver(1.000)
def setUp(self):
super().setUp()
try:
PSI4Driver._check_valid()
except QiskitNatureError:
self.skipTest('PSI4 driver does not appear to be installed')
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()
try:
PSI4Driver(config=self.psi4_lih_config.format('rhf'))
except QiskitNatureError:
self.skipTest('PSI4 driver does not appear to be installed')
def test_oh_rohf(self):
"""oh rohf test"""
driver = PSI4Driver(config=self.psi4_oh_config.format("rohf"))
result = self._run_driver(driver)
self._assert_energy_and_dipole(result, "oh")
def test_lih_rohf(self):
""" lih rohf test """
driver = PSI4Driver(config=self.psi4_lih_config.format('rohf'))
result = self._run_driver(driver)
self._assert_energy_and_dipole(result, 'lih')