def setUp(self):
super().setUp()
driver = GaussianDriver([
"# rhf/sto-3g scf(conventional) geom=nocrowd",
"",
"h2 molecule",
"",
"0 1",
"H 0.0 0.0 0.0",
"H 0.0 0.0 0.735",
"",
])
self.driver_result = driver.run()
def setUp(self):
super().setUp()
matfile = self.get_resource_path("test_driver_gaussian_from_mat.mat",
"second_q/drivers/gaussiand")
try:
self.driver_result = GaussianDriver._parse_matrix_file(matfile)
except QiskitNatureError:
self.tearDown()
self.skipTest("GAUSSIAN qcmatrixio not found")
def test_cfg_augment(self):
"""test input configuration augmentation"""
cfg = (
"# rhf/sto-3g scf(conventional)\n\n"
"h2 molecule\n\n0 1\nH 0.0 0.0 0.0\nH 0.0 0.0 0.735\n\n"
)
aug_cfg = GaussianDriver._augment_config("mymatfile.mat", cfg)
expected = (
"# rhf/sto-3g scf(conventional)\n"
"# Window=Full Int=NoRaff Symm=(NoInt,None)"
" output=(matrix,i4labels,mo2el) tran=full\n\n"
"h2 molecule\n\n0 1\nH 0.0 0.0 0.0\nH 0.0 0.0 0.735"
"\n\nmymatfile.mat\n\n")
self.assertEqual(aug_cfg, expected)
def test_oh_uhf(self):
"""oh uhf test"""
driver = GaussianDriver(config=self.g16_oh_config.format("uhf"))
result = self._run_driver(driver, transformers=[FreezeCoreTransformer()])
self._assert_energy_and_dipole(result, "oh")
def setUp(self):
super().setUp()
GaussianDriver(config=self.g16_lih_config.format("rhf"))