def test_recon_1d():
res = dftd3.from_arrays_qc(functional='b3lyp',
dashlevel='d3bJ',
dashparams={'a2': 4.4211},
dertype='first')
assert compare_recursive(db3lypd3bj, res, atol=1.e-4)
assert compare_strings('B3LYP-D3BJ', compute_key(res), 'key')
def test_recon_1e():
ans = copy.deepcopy(db3lypd3bj)
ans['functional'] = ''
ans['dashparams']['a2'] = 5.4211
res = dftd3.from_arrays_qc(functional='b3lyp',
dashlevel='d3bJ',
dashparams={'a2': 5.4211},
dertype='first')
assert compare_recursive(ans, res, atol=1.e-4)
assert compare_strings('-D3BJ', compute_key(res), 'key')
def test_recon_1c():
res = dftd3.from_arrays_qc(dashparams={
's8': 1.9889,
's6': 1.0,
'a2': 4.4211,
'a1': 0.3981
},
dashlevel='d3bj',
dertype=1)
assert compare_recursive(db3lypd3bj, res, atol=1.e-4)
assert compare_strings('B3LYP-D3BJ', compute_key(res), 'key')
def test_recon_1b():
res = dftd3.from_arrays_qc(functional='b3LYP',
dashlevel='D3bj',
dertype=None)
assert compare_recursive(db3lypd3bj, res, atol=1.e-4)
assert compare_strings('B3LYP-D3BJ', compute_key(res), 'key')
def test_recon_2b():
res = dftd3.from_arrays_qc(functional='pbe',
dashlevel='d3',
dertype='Energy')
assert compare_recursive(dpbed3zero, res, atol=1.e-4)
assert compare_strings('PBE-D3ZERO', compute_key(res), 'key')
def test_recon_1f():
with pytest.raises(qcdb.ValidationError):
dftd3.from_arrays_qc(functional='b3lyp',
dashlevel='d3bJ',
dashparams={'a3': 5.4211},
dertype='first')