Exemple #1
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def test_vanadium_sc_hf_level_shift():
    with assert_raises(ValueError):
        check_vanadium_sc_hf(PlainSCFSolver(threshold=1e-10, level_shift=-0.1))
Exemple #2
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def test_vanadium_sc_hf():
    with assert_raises(NoSCFConvergence):
        check_vanadium_sc_hf(ODASCFSolver(threshold=1e-10, maxiter=10))
Exemple #3
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def test_vanadium_sc_hf():
    with assert_raises(NoSCFConvergence):
        check_vanadium_sc_hf(PlainSCFSolver(threshold=1e-10, maxiter=10))
Exemple #4
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def test_vanadium_sc_hf_level_shift():
    with assert_raises(ValueError):
        check_vanadium_sc_hf(PlainSCFSolver(threshold=1e-10, level_shift=-0.1))