fout.write(
'#T nvapor nliquid phi(nvap) phi(nliq) nparticular\n'
) # phi_avg')
# Do first temperature before the loop
nvapor, phi_vapor = minmax.minimize(SW.phi, T, a_vap, c_vap, nparticular)
nliquid, phi_liquid = minmax.minimize(SW.phi, T, a_liq, c_liq, nparticular)
sys.stdout.flush()
#while T < 1.4:
for i in xrange(0, N + 1):
T = (Tc - Tlow) * (1 - ((N - i) / N)**4) + Tlow
fout.flush()
# Starting point for new nparticular is abscissa of max SW.phi with old nparticular
nparticular = minmax.maximize(SW.phi, T, nvapor, nliquid, nparticular)
# I'm looking at the minima of SW.phi
c_vap = nparticular
a_liq = nparticular
nvapor, phi_vapor = minmax.minimize(SW.phi, T, c_vap, a_vap, nparticular)
nliquid, phi_liquid = minmax.minimize(SW.phi, T, a_liq, c_liq, nparticular)
if abs(T - 0.8) < 0.05:
print "\n\nT =", T
print 'npart', nparticular
print 'nv', nvapor
print 'nl', nliquid
tol = 1e-5
# label the columns of the output
fout.write('#T nvapor nliquid phi(nvap) phi(nliq) nparticular\n')# phi_avg')
# Do first temperature before the loop
nvapor,phi_vapor = minmax.minimize(SW.phi,T,a_vap,c_vap,nparticular)
nliquid,phi_liquid = minmax.minimize(SW.phi,T,a_liq,c_liq,nparticular)
sys.stdout.flush()
#while T < 1.4:
for i in xrange(0,N+1):
T = (Tc - Tlow)*(1 - ((N-i)/N)**4) + Tlow
fout.flush()
# Starting point for new nparticular is abscissa of max SW.phi with old nparticular
nparticular = minmax.maximize(SW.phi,T,nvapor, nliquid, nparticular)
# I'm looking at the minima of SW.phi
c_vap = nparticular
a_liq = nparticular
nvapor,phi_vapor = minmax.minimize(SW.phi,T,c_vap,a_vap,nparticular)
nliquid,phi_liquid = minmax.minimize(SW.phi,T,a_liq,c_liq,nparticular)
if abs(T - 0.8) < 0.05:
print "\n\nT =", T
print 'npart', nparticular
print 'nv', nvapor
print 'nl', nliquid
tol = 1e-5
# Do first temperature before the loop
leftmin_n, leftmin_phi = minmax.minimize(H.Phi_alt, T, a_vap, c_vap,
nparticular)
rightmin_n, rightmin_phi = minmax.minimize(H.Phi_alt, T, a_liq, c_liq,
nparticular)
leftmin_n = a_vap
rightmin_n = c_liq
# while T < 800:
for i in xrange(0, N + 1):
T = (Tc - Tlow) * (1 - ((N - i) / N)**4) + Tlow
fout.flush()
# Starting point for new nparticular is abscissa of max H.Phi_alt with old nparticular
nparticular = minmax.maximize(H.Phi_alt, T, leftmin_n, rightmin_n,
nparticular)
tol_nparticular = 1e-2 / H.conv_n
# I'm looking at the minima of H.Phi_alt
c_vap = nparticular
a_liq = nparticular
leftmin_n, leftmin_phi = minmax.minimize(H.Phi_alt, T, c_vap, a_vap,
nparticular)
rightmin_n, rightmin_phi = minmax.minimize(H.Phi_alt, T, a_liq, c_liq,
nparticular)
tol_min = 0.5 / H.conv_p
# Compare the two minima in H.Phi_alt
while np.fabs(leftmin_phi - rightmin_phi) > tol_min:
delta_mu = (rightmin_phi - leftmin_phi) / (rightmin_n - leftmin_n)
# Do first temperature before the loop
leftmin_n,leftmin_phi = minmax.minimize(H.Phi_alt,T,a_vap,c_vap,nparticular)
rightmin_n,rightmin_phi = minmax.minimize(H.Phi_alt,T,a_liq,c_liq,nparticular)
leftmin_n = a_vap
rightmin_n = c_liq
# while T < 800:
for i in xrange(0,N+1):
T = (Tc - Tlow)*(1 - ((N-i)/N)**4) + Tlow
fout.flush()
# Starting point for new nparticular is abscissa of max H.Phi_alt with old nparticular
nparticular = minmax.maximize(H.Phi_alt,T,leftmin_n, rightmin_n, nparticular)
tol_nparticular = 1e-2/H.conv_n
# I'm looking at the minima of H.Phi_alt
c_vap = nparticular
a_liq = nparticular
leftmin_n,leftmin_phi = minmax.minimize(H.Phi_alt,T,c_vap,a_vap,nparticular)
rightmin_n,rightmin_phi = minmax.minimize(H.Phi_alt,T,a_liq,c_liq,nparticular)
tol_min = 0.5/H.conv_p
# Compare the two minima in H.Phi_alt
while np.fabs(leftmin_phi - rightmin_phi) > tol_min:
delta_mu = (rightmin_phi - leftmin_phi)/(rightmin_n - leftmin_n)
def newphi(T, n, npart):
return H.Phi_alt(T, n, npart) - delta_mu*n