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Change SO2 for HBO in unitest (test need to be fast)

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This commit is contained in:
Thomas Applencourt 2015-05-05 10:33:22 +02:00
parent ad3d6317b2
commit ec26b457b3
2 changed files with 7 additions and 1 deletions
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5
tests/HBO.xyz Normal file
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@ -0,0 +1,5 @@
3
HBO Geo: Experiment Mult: 1 symmetry: 14
B 0.0 0.0 1.166
H 0.0 0.0 0.0
O 0.0 0.0 2.366

3
tests/unit_test/unit_test.py
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@ -169,6 +169,7 @@ def run_hf(geo, basis, mult=1, pseudo=False, remove_after_sucess=True):
ref_energy["sto-3g"]["methane"] = Energy(-39.7267433402, None) ref_energy["sto-3g"]["methane"] = Energy(-39.7267433402, None)
ref_energy["vdz"]["SO2"] = Energy(None, -41.48912297776174) ref_energy["vdz"]["SO2"] = Energy(None, -41.48912297776174)
ref_energy["vdz"]["HBO"] = Energy(None, -19.11982537379352)
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ # # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
# G l o b a l _ v a r i a b l e # # G l o b a l _ v a r i a b l e #
@ -378,7 +379,7 @@ class ValueTest(unittest.TestCase):
pseudo=False)) pseudo=False))
def test_hf(self): def test_hf(self):
self.assertTrue(run_hf(geo="SO2", self.assertTrue(run_hf(geo="HBO",
basis="vdz", basis="vdz",
mult=1, mult=1,
pseudo=True)) pseudo=True))