def test_global_quadratic_n0p_energy_reactivity():
# E(N) = -100 + 5*N^2, N0=5
energy, _, _ = make_symbolic_quadratic_model(5.0, 0., -100.)
ip = energy(4) - energy(5)
ea = energy(5) - energy(6)
# build global tool
model = QuadraticGlobalTool({5: 25.0, 6: 80.0, 4: -20.0})
# check ionization potential and electron affinity
assert_almost_equal(model.ionization_potential, ip, decimal=6)
assert_almost_equal(model.electron_affinity, ea, decimal=6)
assert_almost_equal(model.ip, ip, decimal=6)
assert_almost_equal(model.ea, ea, decimal=6)
assert_almost_equal(model.electronegativity, 0.5 * (ip + ea), decimal=6)
electrophil = (-0.5 * (ip + ea))**2 / (2 * (ip - ea))
assert_almost_equal(model.electrophilicity, -electrophil, decimal=6)
nucleofugal = (ip - 3 * ea)**2 / (8 * (ip - ea))
assert_almost_equal(model.nucleofugality, nucleofugal, decimal=6)
electrofugal = (3 * ip - ea)**2 / (8 * (ip - ea))
assert_almost_equal(model.electrofugality, -electrofugal, decimal=6)
# check chemical potential, chemical hardness, and related tools
assert_almost_equal(model.chemical_potential, -0.5 * (ip + ea), decimal=6)
assert_almost_equal(model.chemical_hardness, ip - ea, decimal=6)
assert_almost_equal(model.mu, -0.5 * (ip + ea), decimal=6)
assert_almost_equal(model.eta, ip - ea, decimal=6)
assert_almost_equal(model.hyper_hardness(2), 0.0, decimal=6)
assert_almost_equal(model.hyper_hardness(3), 0.0, decimal=6)
assert_almost_equal(model.hyper_hardness(4), 0.0, decimal=6)
assert_almost_equal(model.softness, 1.0 / (ip - ea), 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_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_energy():
# E(N) = -100 + 5*N^2, N0=5
energy, deriv, _ = make_symbolic_quadratic_model(5.0, 0., -100.)
# build global tool
model = QuadraticGlobalTool({5: 25.0, 6: 80.0, 4: -20.0})
# check parameters
assert_almost_equal(model.params[0], -100.0, decimal=6)
assert_almost_equal(model.params[1], 0.0, decimal=6)
assert_almost_equal(model.params[2], 5.0, decimal=6)
assert_almost_equal(model.n0, 5, decimal=6)
assert_almost_equal(model.n_max, 0.0, decimal=6)
# check E(N)
assert_almost_equal(model.energy(20), energy(20), decimal=6)
assert_almost_equal(model.energy(10), energy(10), decimal=6)
assert_almost_equal(model.energy(16.5), energy(16.5), decimal=6)
# check dE(N)
assert_almost_equal(model.energy_derivative(20), deriv(20), decimal=6)
assert_almost_equal(model.energy_derivative(10), deriv(10), decimal=6)
assert_almost_equal(model.energy_derivative(16.5), deriv(16.5), decimal=6)
# check d2E(N)
assert_almost_equal(model.energy_derivative(20, 2), 10.0, decimal=6)
assert_almost_equal(model.energy_derivative(10, 2), 10.0, decimal=6)
assert_almost_equal(model.energy_derivative(16.5, 2), 10.0, decimal=6)
# check d^nE(N) for n > 2
assert_almost_equal(model.energy_derivative(20, 3), 0.0, decimal=6)
assert_almost_equal(model.energy_derivative(10, 4), 0.0, decimal=6)
assert_almost_equal(model.energy_derivative(16.5, 5), 0.0, decimal=6)
def test_global_quadratic_pnp_energy():
# E(N) = 30.0 + (-6.0)*N + 3*N^2, N0=10
energy, deriv, _ = make_symbolic_quadratic_model(3.0, -6.0, 30.0)
# build global tool
model = QuadraticGlobalTool({5: 75.0, 6: 102.0, 4: 54.0})
# check parameters
assert_almost_equal(model.params[0], 30.0, decimal=6)
assert_almost_equal(model.params[1], -6.0, decimal=6)
assert_almost_equal(model.params[2], 3.0, decimal=6)
assert_almost_equal(model.n0, 5, decimal=6)
assert_almost_equal(model.n_max, 1, decimal=6)
# check E(N)
assert_almost_equal(model.energy(20), energy(20), decimal=6)
assert_almost_equal(model.energy(10), energy(10), decimal=6)
assert_almost_equal(model.energy(16.5), energy(16.5), decimal=6)
# check dE(N)
assert_almost_equal(model.energy_derivative(20), deriv(20), decimal=6)
assert_almost_equal(model.energy_derivative(10), deriv(10), decimal=6)
assert_almost_equal(model.energy_derivative(16.5), deriv(16.5), decimal=6)
# check d2E(N)
assert_almost_equal(model.energy_derivative(20, 2), 6.0, decimal=6)
assert_almost_equal(model.energy_derivative(10, 2), 6.0, decimal=6)
assert_almost_equal(model.energy_derivative(16.5, 2), 6.0, decimal=6)
# check d^nE(N) for n > 2
assert_almost_equal(model.energy_derivative(20, 3), 0.0, decimal=6)
assert_almost_equal(model.energy_derivative(10, 4), 0.0, decimal=6)
assert_almost_equal(model.energy_derivative(16.5, 5), 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)
def test_global_quadratic_nnp_energy_reactivity():
# E(N) = -9.0 + (-25.0)*N + N^2, N0=15
energy, _, _ = make_symbolic_quadratic_model(1.0, -25.0, -9.0)
# build global tool
model = QuadraticGlobalTool({15: -159.0, 16: -153.0, 14: -163.0})
# check ionization potential and electron affinity
ip = energy(14) - energy(15)
ea = energy(15) - energy(16)
assert_almost_equal(model.ionization_potential, ip, decimal=6)
assert_almost_equal(model.electron_affinity, ea, decimal=6)
assert_almost_equal(model.ip, ip, decimal=6)
assert_almost_equal(model.ea, ea, decimal=6)
assert_almost_equal(model.electronegativity, 0.5 * (ip + ea), decimal=6)
electrophil = (-0.5 * (ip + ea))**2 / (2 * (ip - ea))
assert_almost_equal(model.electrophilicity, -electrophil, decimal=6)
nucleofugal = (ip - 3 * ea)**2 / (8 * (ip - ea))
assert_almost_equal(model.nucleofugality, nucleofugal, decimal=6)
electrofugal = (3 * ip - ea)**2 / (8 * (ip - ea))
assert_almost_equal(model.electrofugality, -electrofugal, decimal=6)
# check chemical potential, chemical hardness, and related tools
assert_almost_equal(model.chemical_potential, -0.5 * (ip + ea), decimal=6)
assert_almost_equal(model.chemical_hardness, ip - ea, decimal=6)
assert_almost_equal(model.mu, -0.5 * (ip + ea), decimal=6)
assert_almost_equal(model.eta, ip - ea, decimal=6)
assert_almost_equal(model.hyper_hardness(2), 0.0, decimal=6)
assert_almost_equal(model.hyper_hardness(3), 0.0, decimal=6)
assert_almost_equal(model.hyper_hardness(4), 0.0, decimal=6)
assert_almost_equal(model.softness, 1.0 / (ip - ea), decimal=6)
def test_global_quadratic_nnp_energy():
# E(N) = -9.0 + (-25.0)*N + N^2, N0=15
energy, deriv, _ = make_symbolic_quadratic_model(1.0, -25.0, -9.0)
# build global tool
model = QuadraticGlobalTool({15: -159.0, 16: -153.0, 14: -163.0})
# check parameters
assert_almost_equal(model.params[0], -9.0, decimal=6)
assert_almost_equal(model.params[1], -25.0, decimal=6)
assert_almost_equal(model.params[2], 1.0, decimal=6)
assert_almost_equal(model.n0, 15, decimal=6)
assert_almost_equal(model.n_max, 12.5, decimal=6)
# check E(N)
assert_almost_equal(model.energy(20), energy(20), decimal=6)
assert_almost_equal(model.energy(10), energy(10), decimal=6)
assert_almost_equal(model.energy(16.5), energy(16.5), decimal=6)
# check dE(N)
assert_almost_equal(model.energy_derivative(20), deriv(20), decimal=6)
assert_almost_equal(model.energy_derivative(10), deriv(10), decimal=6)
assert_almost_equal(model.energy_derivative(16.5), deriv(16.5), decimal=6)
# check d2E(N)
assert_almost_equal(model.energy_derivative(20, 2), 2.0, decimal=6)
assert_almost_equal(model.energy_derivative(10, 2), 2.0, decimal=6)
assert_almost_equal(model.energy_derivative(16.5, 2), 2.0, decimal=6)
# check d^nE(N) for n > 2
assert_almost_equal(model.energy_derivative(20, 3), 0.0, decimal=6)
assert_almost_equal(model.energy_derivative(10, 4), 0.0, decimal=6)
assert_almost_equal(model.energy_derivative(16.5, 5), 0.0, decimal=6)
def test_global_quadratic_raises_grand_potential():
# build model
model = QuadraticGlobalTool({5.0: 5.0, 6.0: 10.0, 4.0: 8.0})
# check grand potential derivative
assert_raises(ValueError, model.grand_potential_derivative, -0.5, 2)
assert_raises(ValueError, model.grand_potential_derivative, -1, 3)
assert_raises(ValueError, model.grand_potential_derivative, 4.0, 0)
assert_raises(ValueError, model.grand_potential_derivative, 5.0, 1.)
assert_raises(ValueError, model.grand_potential_derivative, 6.0, 1.2)
# check grand potential mu derivative
assert_raises(ValueError, model.grand_potential_mu_derivative, -0.5, -2)
assert_raises(ValueError, model.grand_potential_mu_derivative, -1, -0.5)
assert_raises(ValueError, model.grand_potential_mu_derivative, 4.0, 0)
assert_raises(ValueError, model.grand_potential_mu_derivative, 5.0, 1.)
assert_raises(ValueError, model.grand_potential_mu_derivative, 6.0, 1.2)
# check mu values corresponding to N=-1.5, -1.0, -0.5, -0.1, -0.01, -0.001
model = QuadraticGlobalTool({15: -159.0, 16: -153.0, 14: -163.0})
assert_raises(ValueError, model.convert_mu_to_n, -28.0)
assert_raises(ValueError, model.convert_mu_to_n, -27.0)
assert_raises(ValueError, model.convert_mu_to_n, -26.0)
assert_raises(ValueError, model.convert_mu_to_n, -25.2)
assert_raises(ValueError, model.convert_mu_to_n, -25.02)
assert_raises(ValueError, model.convert_mu_to_n, -25.0002)
def test_global_quadratic_raises():
# check invalid N0
assert_raises(ValueError, QuadraticGlobalTool, {
0: -5.5,
1: -6.0,
-1: -7.0
})
assert_raises(ValueError, QuadraticGlobalTool, {
0.1: -5.5,
1.1: -6.0,
-0.9: -7.0
})
assert_raises(ValueError, QuadraticGlobalTool, {
0.99: -5.5,
1.99: -6.0,
-0.1: -7.0
})
assert_raises(ValueError, QuadraticGlobalTool, {
-1.: -5.5,
0.: -6.0,
-2.: -7.0
})
assert_raises(ValueError, QuadraticGlobalTool, {
-2: -5.5,
-1: -6.0,
-3: -7.0
})
assert_raises(ValueError, QuadraticGlobalTool, {
0.0: -5.5,
0.5: -6.0,
1.0: -7.0
})
# check invalid N
model = QuadraticGlobalTool({5.0: 5.0, 6.0: 10.0, 4.0: 8.0})
assert_raises(ValueError, model.energy, -0.0001)
assert_raises(ValueError, model.energy, -1.7)
assert_raises(ValueError, model.energy, -2.5)
assert_raises(ValueError, model.energy_derivative, -0.025, 1)
assert_raises(ValueError, model.energy_derivative, -1.91, 2)
# check invalid derivative order
assert_raises(ValueError, model.energy_derivative, 5.0, 1.)
assert_raises(ValueError, model.energy_derivative, 5.0, 0.2)
assert_raises(ValueError, model.energy_derivative, 5.0, -1)
assert_raises(ValueError, model.energy_derivative, 5.0, -3)
assert_raises(ValueError, model.energy_derivative, 5, '1')
assert_raises(ValueError, model.energy_derivative, 5, [1])
assert_raises(ValueError, model.energy_derivative, 3, 1.1)
def test_global_quadratic_n0p_grand_potential_mu():
# E(N) = -100 + 5*N^2, N0=5
_, deriv, grand = make_symbolic_quadratic_model(5.0, 0., -100.)
# build global tool
model = QuadraticGlobalTool({5: 25.0, 6: 80.0, 4: -20.0})
# check mu to N conversion
assert_almost_equal(model.convert_mu_to_n(50), 5., decimal=6)
assert_almost_equal(model.convert_mu_to_n(34.6), 3.46, decimal=6)
assert_almost_equal(model.convert_mu_to_n(69.8), 6.98, decimal=6)
assert_almost_equal(model.convert_mu_to_n(100.0), 10., decimal=6)
# check grand potential (as a function of mu)
assert_almost_equal(model.grand_potential_mu(deriv(5.)),
grand(5.),
decimal=6)
assert_almost_equal(model.grand_potential_mu(deriv(5.641)),
grand(5.641),
decimal=6)
assert_almost_equal(model.grand_potential_mu(deriv(4.56)),
grand(4.56),
decimal=6)
assert_almost_equal(model.grand_potential_mu(deriv(3.905)),
grand(3.905),
decimal=6)
# check grand potential derivative (as a function of mu)
assert_almost_equal(model.grand_potential_mu_derivative(deriv(5.81), 1),
-5.81,
decimal=6)
assert_almost_equal(model.grand_potential_mu_derivative(deriv(4.341), 1),
-4.341,
decimal=6)
assert_almost_equal(model.grand_potential_mu_derivative(deriv(6.452), 1),
-6.452,
decimal=6)
assert_almost_equal(model.grand_potential_mu_derivative(deriv(3.678), 2),
-0.1,
decimal=6)
assert_almost_equal(model.grand_potential_mu_derivative(deriv(4.341), 2),
-0.1,
decimal=6)
assert_almost_equal(model.grand_potential_mu_derivative(deriv(2.001), 3),
0.,
decimal=6)
assert_almost_equal(model.grand_potential_mu_derivative(deriv(5.456), 4),
0.,
decimal=6)
def test_global_quadratic_n0p_grand_potential_n():
# E(N) = -100 + 5*N^2, N0=5
_, _, grand = make_symbolic_quadratic_model(5.0, 0., -100.)
# build global tool
model = QuadraticGlobalTool({5: 25.0, 6: 80.0, 4: -20.0})
# check grand potential (as a function of N)
assert_almost_equal(model.grand_potential(5.), grand(5.), decimal=6)
assert_almost_equal(model.grand_potential(4.), grand(4.), decimal=6)
assert_almost_equal(model.grand_potential(6.), grand(6.), decimal=6)
assert_almost_equal(model.grand_potential(4.678), grand(4.678), decimal=6)
assert_almost_equal(model.grand_potential(6.123), grand(6.123), decimal=6)
# check grand potential derivative (as a function of N)
assert_almost_equal(model.grand_potential_derivative(5.), -5, decimal=6)
assert_almost_equal(model.grand_potential_derivative(4., 1), -4, decimal=6)
assert_almost_equal(model.grand_potential_derivative(6.), -6, decimal=6)
assert_almost_equal(model.grand_potential_derivative(5.6001),
-5.6001,
decimal=6)
assert_almost_equal(model.grand_potential_derivative(4.145, 1),
-4.145,
decimal=6)
assert_almost_equal(model.grand_potential_derivative(5., 2),
-0.1,
decimal=6)
assert_almost_equal(model.grand_potential_derivative(7.001, 2),
-0.1,
decimal=6)
assert_almost_equal(model.grand_potential_derivative(5., 3), 0., decimal=6)
assert_almost_equal(model.grand_potential_derivative(1.25, 4),
0.,
decimal=6)
assert_almost_equal(model.grand_potential_derivative(6.5, 5),
0.,
decimal=6)
def test_global_quadratic_pnp_grand_potential_mu():
# E(N) = 30.0 + (-6.0)*N + 3*N^2, N0=10
_, deriv, grand = make_symbolic_quadratic_model(3.0, -6.0, 30.0)
# build global tool
model = QuadraticGlobalTool({5: 75.0, 6: 102.0, 4: 54.0})
# check mu to N conversion
assert_almost_equal(model.convert_mu_to_n(24.0), 5., decimal=6)
assert_almost_equal(model.convert_mu_to_n(30.06), 6.01, decimal=6)
assert_almost_equal(model.convert_mu_to_n(20.16), 4.36, decimal=6)
assert_almost_equal(model.convert_mu_to_n(24.15), 5.025, decimal=6)
# check grand potential (as a function of mu)
assert_almost_equal(model.grand_potential_mu(deriv(5.15)),
grand(5.15),
decimal=6)
assert_almost_equal(model.grand_potential_mu(deriv(3.2)),
grand(3.2),
decimal=6)
assert_almost_equal(model.grand_potential_mu(deriv(7.67)),
grand(7.67),
decimal=6)
assert_almost_equal(model.grand_potential_mu(deriv(5.15)),
grand(5.15),
decimal=6)
assert_almost_equal(model.grand_potential_mu(deriv(6.31)),
grand(6.31),
decimal=6)
# check grand potential derivative (as a function of mu)
assert_almost_equal(model.grand_potential_mu_derivative(deriv(5.81), 1),
-5.81,
decimal=6)
assert_almost_equal(model.grand_potential_mu_derivative(deriv(4.2), 1),
-4.2,
decimal=6)
assert_almost_equal(model.grand_potential_mu_derivative(deriv(5.81), 2),
-1 / 6.,
decimal=6)
assert_almost_equal(model.grand_potential_mu_derivative(deriv(4.89), 2),
-1 / 6.,
decimal=6)
assert_almost_equal(model.grand_potential_mu_derivative(deriv(6.79), 3),
0.,
decimal=6)
assert_almost_equal(model.grand_potential_mu_derivative(deriv(3.12), 4),
0.,
decimal=6)
def test_global_quadratic_pnp_grand_potential_n():
# E(N) = 30.0 + (-6.0)*N + 3*N^2, N0=10
_, _, grand = make_symbolic_quadratic_model(3.0, -6.0, 30.0)
# build global tool
model = QuadraticGlobalTool({5: 75.0, 6: 102.0, 4: 54.0})
# check grand potential (as a function of N)
assert_almost_equal(model.grand_potential(5.), grand(5.), decimal=6)
assert_almost_equal(model.grand_potential(5.75), grand(5.75), decimal=6)
assert_almost_equal(model.grand_potential(6.3), grand(6.3), decimal=6)
assert_almost_equal(model.grand_potential(4.21), grand(4.21), decimal=6)
assert_almost_equal(model.grand_potential(10.), grand(10.), decimal=6)
assert_almost_equal(model.grand_potential(15.6), grand(15.6), decimal=6)
# check grand potential derivative (as a function of N)
assert_almost_equal(model.grand_potential_derivative(4.), -4, decimal=6)
assert_almost_equal(model.grand_potential_derivative(5.), -5, decimal=6)
assert_almost_equal(model.grand_potential_derivative(6., 1), -6, decimal=6)
assert_almost_equal(model.grand_potential_derivative(3.0123),
-3.0123,
decimal=6)
assert_almost_equal(model.grand_potential_derivative(7.2, 1),
-7.2,
decimal=6)
assert_almost_equal(model.grand_potential_derivative(8.1, 2),
-1 / 6.,
decimal=6)
assert_almost_equal(model.grand_potential_derivative(6.12, 2),
-1 / 6.,
decimal=6)
assert_almost_equal(model.grand_potential_derivative(5.1, 3),
0.,
decimal=6)
assert_almost_equal(model.grand_potential_derivative(6.3, 4),
0.,
decimal=6)
assert_almost_equal(model.grand_potential_derivative(7.45, 5),
0.,
decimal=6)
def test_global_quadratic_nnp_grand_potential_mu():
# E(N) = -9.0 + (-25.0)*N + N^2, N0=15
_, deriv, grand = make_symbolic_quadratic_model(1.0, -25.0, -9.0)
# build global tool
model = QuadraticGlobalTool({15: -159.0, 16: -153.0, 14: -163.0})
# check mu to N conversion
assert_almost_equal(model.convert_mu_to_n(5.0), 15., decimal=6)
assert_almost_equal(model.convert_mu_to_n(5.004), 15.002, decimal=6)
assert_almost_equal(model.convert_mu_to_n(3.472), 14.236, decimal=6)
assert_almost_equal(model.convert_mu_to_n(8.962), 16.981, decimal=6)
# check grand potential (as a function of mu)
assert_almost_equal(model.grand_potential_mu(deriv(15)),
grand(15),
decimal=6)
assert_almost_equal(model.grand_potential_mu(deriv(14)),
grand(14),
decimal=6)
assert_almost_equal(model.grand_potential_mu(deriv(16)),
grand(16),
decimal=6)
assert_almost_equal(model.grand_potential_mu(deriv(13.7)),
grand(13.7),
decimal=6)
assert_almost_equal(model.grand_potential_mu(deriv(14.8)),
grand(14.8),
decimal=6)
assert_almost_equal(model.grand_potential_mu(deriv(12.3)),
grand(12.3),
decimal=6)
assert_almost_equal(model.grand_potential_mu(deriv(11.4)),
grand(11.4),
decimal=6)
assert_almost_equal(model.grand_potential_mu(deriv(15.05)),
grand(15.05),
decimal=6)
# check grand potential derivative (as a function of mu)
assert_almost_equal(model.grand_potential_mu_derivative(deriv(15.05), 1),
-15.05,
decimal=6)
assert_almost_equal(model.grand_potential_mu_derivative(deriv(16.34), 1),
-16.34,
decimal=6)
assert_almost_equal(model.grand_potential_mu_derivative(deriv(15.61), 2),
-0.5,
decimal=6)
assert_almost_equal(model.grand_potential_mu_derivative(deriv(16.67), 2),
-0.5,
decimal=6)
assert_almost_equal(model.grand_potential_mu_derivative(deriv(14.31), 3),
0.0,
decimal=6)
assert_almost_equal(model.grand_potential_mu_derivative(deriv(12.67), 4),
0.0,
decimal=6)
def test_global_quadratic_nnp_grand_potential_n():
# E(N) = -9.0 + (-25.0)*N + N^2, N0=15
_, _, grand = make_symbolic_quadratic_model(1.0, -25.0, -9.0)
# build global tool
model = QuadraticGlobalTool({15: -159.0, 16: -153.0, 14: -163.0})
# check grand potential (as a function of N)
assert_almost_equal(model.grand_potential(15), grand(15), decimal=6)
assert_almost_equal(model.grand_potential(14), grand(14), decimal=6)
assert_almost_equal(model.grand_potential(16.), grand(16.), decimal=6)
assert_almost_equal(model.grand_potential(15.2), grand(15.2), decimal=6)
assert_almost_equal(model.grand_potential(14.62), grand(14.62), decimal=6)
assert_almost_equal(model.grand_potential(11.5), grand(11.5), decimal=6)
# check grand potential derivative (as a function of N)
assert_almost_equal(model.grand_potential_derivative(14.), -14, decimal=6)
assert_almost_equal(model.grand_potential_derivative(15.), -15, decimal=6)
assert_almost_equal(model.grand_potential_derivative(16.), -16, decimal=6)
assert_almost_equal(model.grand_potential_derivative(15.001),
-15.001,
decimal=6)
assert_almost_equal(model.grand_potential_derivative(14.67),
-14.67,
decimal=6)
assert_almost_equal(model.grand_potential_derivative(16.91),
-16.91,
decimal=6)
assert_almost_equal(model.grand_potential_derivative(model.n0, 1),
-15,
decimal=6)
assert_almost_equal(model.grand_potential_derivative(16., 1),
-16.,
decimal=6)
assert_almost_equal(model.grand_potential_derivative(17.125, 1),
-17.125,
decimal=6)
assert_almost_equal(model.grand_potential_derivative(model.n0, 2),
-0.5,
decimal=6)
assert_almost_equal(model.grand_potential_derivative(15.89, 2),
-0.5,
decimal=6)
assert_almost_equal(model.grand_potential_derivative(14.03, 2),
-0.5,
decimal=6)
assert_almost_equal(model.grand_potential_derivative(16.51, 2),
-0.5,
decimal=6)
assert_almost_equal(model.grand_potential_derivative(model.n0, 3),
0.0,
decimal=6)
assert_almost_equal(model.grand_potential_derivative(15, 4),
0.0,
decimal=6)
assert_almost_equal(model.grand_potential_derivative(17.5, 5),
0.0,
decimal=6)
