def test_qcdb__energy_d3():
eneyne = qcdb.set_molecule(seneyne)
eneyne.update_geometry()
E, jrec = qcdb.energy('d3-b3lyp-d2', return_wfn=True)
assert compare_values(ref['eneyne']['B3LYP-D2']['dimer'], E, 7,
'P: Ethene-Ethyne -D2')
assert compare_values(ref['eneyne']['B3LYP-D2']['dimer'],
jrec['qcvars']['DISPERSION CORRECTION ENERGY'].data,
7, tnm())
assert compare_values(
ref['eneyne']['B3LYP-D2']['dimer'],
jrec['qcvars']['B3LYP-D2 DISPERSION CORRECTION ENERGY'].data, 7, tnm())
mA = eneyne.extract_subsets(1)
E, jrec = qcdb.energy('d3-b3lyp-d3bj', return_wfn=True, molecule=mA)
assert compare_values(ref['eneyne']['B3LYP-D3(BJ)']['mA'], E, 7, tnm())
assert compare_values(ref['eneyne']['B3LYP-D3(BJ)']['mA'],
jrec['qcvars']['DISPERSION CORRECTION ENERGY'].data,
7, tnm())
assert compare_values(
ref['eneyne']['B3LYP-D3(BJ)']['mA'],
jrec['qcvars']['B3LYP-D3(BJ) DISPERSION CORRECTION ENERGY'].data, 7,
tnm())
def test_qcdb__energy_d3():
eneyne = qcdb.set_molecule(seneyne)
eneyne.update_geometry()
E, jrec = qcdb.energy('d3-b3lyp-d2', return_wfn=True)
assert compare_values(ref['eneyne']['B3LYP-D2']['dimer'], E, 7, 'P: Ethene-Ethyne -D2')
assert compare_values(ref['eneyne']['B3LYP-D2']['dimer'], jrec['qcvars']['DISPERSION CORRECTION ENERGY'].data, 7,
tnm())
assert compare_values(ref['eneyne']['B3LYP-D2']['dimer'],
jrec['qcvars']['B3LYP-D2 DISPERSION CORRECTION ENERGY'].data, 7, tnm())
mA = eneyne.extract_subsets(1)
E, jrec = qcdb.energy('d3-b3lyp-d3bj', return_wfn=True, molecule=mA)
assert compare_values(ref['eneyne']['B3LYP-D3(BJ)']['mA'], E, 7, tnm())
assert compare_values(ref['eneyne']['B3LYP-D3(BJ)']['mA'], jrec['qcvars']['DISPERSION CORRECTION ENERGY'].data, 7,
tnm())
assert compare_values(ref['eneyne']['B3LYP-D3(BJ)']['mA'],
jrec['qcvars']['B3LYP-D3(BJ) DISPERSION CORRECTION ENERGY'].data, 7, tnm())
