示例#1
0
def test_o2_cc_pvtz_cart_num():
    tmpdir, fn_fchk = setup_gaussian("o2_cc_pvtz_cart")
    fchk = FCHKFile(fn_fchk)
    basis = GaussianBasis.from_fchk(fchk)
    assert (basis.num_shells == 20)
    print basis.num_dof
    assert (basis.num_dof == 70)
示例#2
0
def test_o2_cc_pvtz_cart_num():
    tmpdir, fn_fchk = setup_gaussian("o2_cc_pvtz_cart")
    fchk = FCHKFile(fn_fchk)
    basis = GaussianBasis.from_fchk(fchk)
    assert(basis.num_shells==20)
    print basis.num_dof
    assert(basis.num_dof==70)
示例#3
0
def test_h_sto3g_num():
    tmpdir, fn_fchk = setup_gaussian("h_sto3g")
    fchk = FCHKFile(fn_fchk)
    basis = GaussianBasis.from_fchk(fchk)
    assert (basis.num_shells == 1)
    assert (basis.num_dof == 1)
示例#4
0
def test_h_sto3g_num():
    tmpdir, fn_fchk = setup_gaussian("h_sto3g")
    fchk = FCHKFile(fn_fchk)
    basis = GaussianBasis.from_fchk(fchk)
    assert(basis.num_shells==1)
    assert(basis.num_dof==1)