def test_mul1_energy(): pk = Psikit() pk.read_from_smiles("CO") energy = pk.energy(multiplicity=1) assert pytest.approx(-115.0421871159, 0.000000005) == energy
def test_energy_sto3g(): pk = Psikit() pk.read_from_smiles("C") energy = pk.energy(basis_sets="scf/sto-3g") assert pytest.approx(-39.724747932, 0.000000005) == energy
def test_mul3_energy(): pk = Psikit() pk.read_from_smiles("CO") energy = pk.energy(multiplicity=4) assert pytest.approx(-40.19996313, 0.000000005) == energy
def test_energy(): pk = Psikit() pk.read_from_smiles("C") energy = pk.energy() assert pytest.approx(-40.19996313, 0.000000005) == energy