def test_hard_sphere_mix():
TOL = 1e-2
fpackHS_a=np.array([0.2333, 0.2692, 0.3106, 0.3583, 0.3808, 0.4393, 0.5068])
dHS = np.array([1, 3])
xHS = np.array([0.5, 0.5])
V_a = np.sum( xHS*np.pi/6*dHS**3 )/fpackHS_a
FexHS_kT = np.zeros( V_a.shape )
debug_output = None
debug_output = None
for ind, V in enumerate(V_a):
iFexHS_kT, idebug_output = hsmix.hard_sphere_mix( V, xHS, dHS, debug_output=True )
FexHS_kT[ind] = iFexHS_kT
if debug_output is None:
debug_output = {}
for key in idebug_output:
debug_output[key] = np.array(idebug_output[key])
else:
for key in idebug_output:
debug_output[key] = np.append(debug_output[key],
idebug_output[key])
Z_a = np.array([2.368,2.772,3.356,4.241,4.764,6.567,9.898])
Sk_a = -np.array([0.139,.205,.306,.467,.564,.898,1.495])
assert np.all(np.abs(np.log(debug_output['S_k']/Sk_a)) < TOL), \
'S_k values disagree with Mansoori 1971 Table 2.'
assert np.all(np.abs(np.log(debug_output['Z']/Z_a)) < TOL), \
'Z values disagree with Mansoori 1971 Table 2.'
assert False, 'excess S values do not match Mansoori 1971 Table 2 values'
def eval_hs_mix_energy(self, V, T, X_a, dHS):
kT = KT300 * T / 300.0
Fhsmix_kT, = hsmix.hard_sphere_mix(V, X_a, dHS)
Fhsmix = kT * Fhsmix_kT
return Fhsmix
def eval_hs_mix_energy(self, V, T, X_a, dHS):
kT = KT300 * T / 300.0
Fhsmix_kT, = hsmix.hard_sphere_mix(V, X_a, dHS)
Fhsmix = kT * Fhsmix_kT
return Fhsmix