Example #1
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def test_hf_overlap_matrices():
    for scheme in iter_hf_sto3g_gaussian_schemes():
        yield check_hf_overlap_matrices, scheme
Example #2
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def test_hf_multipoles():
    for scheme in iter_hf_sto3g_gaussian_schemes():
        yield check_hf_multipoles, scheme
Example #3
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def test_hf_charges():
    for scheme in iter_hf_sto3g_gaussian_schemes():
        yield check_hf_charges, scheme, True
Example #4
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def test_hf_net_overlap():
    for scheme in iter_hf_sto3g_gaussian_schemes():
        yield check_hf_net_overlap, scheme
Example #5
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def test_hf_esp_tst():
    for scheme in iter_hf_sto3g_gaussian_schemes():
        yield check_hf_esp_tst, scheme
Example #6
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def test_hf_bond_orders():
    for scheme in iter_hf_sto3g_gaussian_schemes():
        yield check_hf_bond_orders, scheme
Example #7
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def test_compute_atgrid_atweights():
    for scheme in iter_hf_sto3g_gaussian_schemes():
        yield check_compute_atgrid_atweights, scheme
Example #8
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def test_hf_overlap_matrices():
    for scheme in iter_hf_sto3g_gaussian_schemes():
        yield check_hf_overlap_matrices, scheme
Example #9
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def test_hf_noble_radii():
    for scheme in iter_hf_sto3g_gaussian_schemes():
        yield check_hf_noble_radii, scheme
Example #10
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def test_hf_multipoles():
    for scheme in iter_hf_sto3g_gaussian_schemes():
        yield check_hf_multipoles, scheme
Example #11
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def test_hf_charges():
    for scheme in iter_hf_sto3g_gaussian_schemes():
        yield check_hf_charges, scheme, True
Example #12
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def test_hf_esp_tst():
    for scheme in iter_hf_sto3g_gaussian_schemes():
        yield check_hf_esp_tst, scheme
Example #13
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def test_compute_atgrid_atweights():
    for scheme in iter_hf_sto3g_gaussian_schemes():
        yield check_compute_atgrid_atweights, scheme
Example #14
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def test_hf_net_overlap():
    for scheme in iter_hf_sto3g_gaussian_schemes():
        yield check_hf_net_overlap, scheme
Example #15
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def test_hf_bond_orders():
    for scheme in iter_hf_sto3g_gaussian_schemes():
        yield check_hf_bond_orders, scheme
Example #16
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def test_hf_noble_radii():
    for scheme in iter_hf_sto3g_gaussian_schemes():
        yield check_hf_noble_radii, scheme