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