def test_func3d():
"""
Ensure that the 3-dimensional functions correctly compute their gradient and laplacian
"""
from pyqmc.func3d import (
PadeFunction,
PolyPadeFunction,
GaussianFunction,
ExpCuspFunction,
test_func3d_gradient,
test_func3d_laplacian,
)
test_functions = {
"Pade": PadeFunction(0.2),
"PolyPade": PolyPadeFunction(2.0, 1.5),
"ExpCusp": ExpCuspFunction(2.0, 1.5),
"Gaussian": GaussianFunction(0.4),
}
delta = 1e-6
epsilon = 1e-5
for name, func in test_functions.items():
assert test_func3d_gradient(func, delta=delta)[0] < epsilon
assert test_func3d_laplacian(func, delta=delta)[0] < epsilon
def test_func3d():
"""
Ensure that the 3-dimensional functions correctly compute their gradient and laplacian
"""
from pyqmc.func3d import (
PadeFunction,
PolyPadeFunction,
GaussianFunction,
CutoffCuspFunction,
test_func3d_gradient,
test_func3d_laplacian,
test_func3d_gradient_laplacian,
test_func3d_pgradient,
)
test_functions = {
"Pade": PadeFunction(0.2),
"PolyPade": PolyPadeFunction(2.0, 1.5),
"CutoffCusp": CutoffCuspFunction(2.0, 1.5),
"Gaussian": GaussianFunction(0.4),
}
delta = 1e-6
epsilon = 1e-5
for name, func in test_functions.items():
grad = test_func3d_gradient(func, delta=delta)[0]
lap = test_func3d_laplacian(func, delta=delta)[0]
andg, andl = test_func3d_gradient_laplacian(func)
pgrad = test_func3d_pgradient(func, delta=1e-9)[0]
print(name, grad, lap, "both:", andg, andl)
print(name, pgrad)
assert grad < epsilon
assert lap < epsilon
assert andg < epsilon
assert andl < epsilon
for k, v in pgrad.items():
assert v < epsilon, (name, k, v)
#Check CutoffCusp does not diverge at r/rcut = 1
rcut = 1.5
f = CutoffCuspFunction(2.0, rcut)
gamma = 2.0
rc = 1.5
basis = CutoffCuspFunction(gamma, rc)
rvec = np.array([0, 0, rc])[np.newaxis, :]
r = np.linalg.norm(rvec)[np.newaxis]
v = basis.value(rvec, r)
g = basis.gradient(rvec, r)
l = basis.laplacian(rvec, r)
g_both, l_both = basis.gradient_laplacian(rvec, r)
assert abs(v).sum() == 0
assert abs(g).sum() == 0
assert abs(l).sum() == 0
assert abs(g_both).sum() == 0
assert abs(l_both).sum() == 0
def test_func3d():
"""
Ensure that the 3-dimensional functions correctly compute their gradient and laplacian
"""
from pyqmc.func3d import PadeFunction, GaussianFunction, test_func3d_gradient, test_func3d_laplacian
test_functions = {
'Pade': PadeFunction(0.2),
'Gaussian': GaussianFunction(0.4)
}
delta = 1e-6
epsilon = 1e-5
for name, func in test_functions.items():
assert test_func3d_gradient(func, delta=delta)[0] < epsilon
assert test_func3d_laplacian(func, delta=delta)[0] < epsilon
def test_func3d(func, delta=1e-6, epsilon=1e-5):
"""
Ensure that the 3-dimensional functions correctly compute their gradient and laplacian
"""
delta = 1e-6
epsilon = 1e-5
grad = func3d.test_func3d_gradient(func, delta=delta)
lap = func3d.test_func3d_laplacian(func, delta=delta)
gl = func3d.test_func3d_gradient_laplacian(func)
gv = func3d.test_func3d_gradient_value(func)
pgrad = func3d.test_func3d_pgradient(func, delta=1e-9)
# print(name, grad, lap, "both:", gl["grad"], gl["lap"])
# print(name, pgrad)
assert grad < epsilon
assert lap < epsilon
assert gl["grad"] < epsilon
assert gl["lap"] < epsilon
assert gv["grad"] < epsilon
assert gv["val"] < epsilon
for k, v in pgrad.items():
assert v < epsilon, (func, k, v)