def test_global_quadratic_pnp_grand_potential_reactivity():
# E(N) = 30.0 + (-6.0)*N + 3*N^2, N0=10
model = QuadraticGlobalTool({5: 75.0, 6: 102.0, 4: 54.0})
# check hyper-softnesses
assert_almost_equal(model.hyper_softness(2), 0.0, decimal=6)
assert_almost_equal(model.hyper_softness(3), 0.0, decimal=6)
assert_almost_equal(model.hyper_softness(4), 0.0, decimal=6)
def test_global_quadratic_n0p_grand_potential_reactivity():
# E(N) = -100 + 5*N^2, N0=5
model = QuadraticGlobalTool({5: 25.0, 6: 80.0, 4: -20.0})
# check hyper-softnesses
assert_almost_equal(model.hyper_softness(2), 0.0, decimal=6)
assert_almost_equal(model.hyper_softness(3), 0.0, decimal=6)
assert_almost_equal(model.hyper_softness(4), 0.0, decimal=6)
def test_global_quadratic_nnp_grand_potential_reactivity():
# E(N) = -9.0 + (-25.0)*N + N^2, N0=15
model = QuadraticGlobalTool({15: -159.0, 16: -153.0, 14: -163.0})
# check hyper-softnesses
assert_almost_equal(model.hyper_softness(2), 0.0, decimal=6)
assert_almost_equal(model.hyper_softness(3), 0.0, decimal=6)
assert_almost_equal(model.hyper_softness(4), 0.0, decimal=6)