示例#1
0
def test_hf_overlap_matrices():
    for scheme in iter_hf_sto3g_gaussian_schemes():
        yield check_hf_overlap_matrices, scheme
示例#2
0
def test_hf_multipoles():
    for scheme in iter_hf_sto3g_gaussian_schemes():
        yield check_hf_multipoles, scheme
示例#3
0
def test_hf_charges():
    for scheme in iter_hf_sto3g_gaussian_schemes():
        yield check_hf_charges, scheme, True
示例#4
0
def test_hf_net_overlap():
    for scheme in iter_hf_sto3g_gaussian_schemes():
        yield check_hf_net_overlap, scheme
示例#5
0
def test_hf_esp_tst():
    for scheme in iter_hf_sto3g_gaussian_schemes():
        yield check_hf_esp_tst, scheme
示例#6
0
def test_hf_bond_orders():
    for scheme in iter_hf_sto3g_gaussian_schemes():
        yield check_hf_bond_orders, scheme
示例#7
0
def test_compute_atgrid_atweights():
    for scheme in iter_hf_sto3g_gaussian_schemes():
        yield check_compute_atgrid_atweights, scheme
示例#8
0
def test_hf_overlap_matrices():
    for scheme in iter_hf_sto3g_gaussian_schemes():
        yield check_hf_overlap_matrices, scheme
示例#9
0
def test_hf_noble_radii():
    for scheme in iter_hf_sto3g_gaussian_schemes():
        yield check_hf_noble_radii, scheme
示例#10
0
def test_hf_multipoles():
    for scheme in iter_hf_sto3g_gaussian_schemes():
        yield check_hf_multipoles, scheme
示例#11
0
def test_hf_charges():
    for scheme in iter_hf_sto3g_gaussian_schemes():
        yield check_hf_charges, scheme, True
示例#12
0
def test_hf_esp_tst():
    for scheme in iter_hf_sto3g_gaussian_schemes():
        yield check_hf_esp_tst, scheme
示例#13
0
def test_compute_atgrid_atweights():
    for scheme in iter_hf_sto3g_gaussian_schemes():
        yield check_compute_atgrid_atweights, scheme
示例#14
0
def test_hf_net_overlap():
    for scheme in iter_hf_sto3g_gaussian_schemes():
        yield check_hf_net_overlap, scheme
示例#15
0
def test_hf_bond_orders():
    for scheme in iter_hf_sto3g_gaussian_schemes():
        yield check_hf_bond_orders, scheme
示例#16
0
def test_hf_noble_radii():
    for scheme in iter_hf_sto3g_gaussian_schemes():
        yield check_hf_noble_radii, scheme