def energy_aex(dA):
aex_xc = prev = 0.0
n = int(w.arep[0,0]/dA + 0.5)
w.cold_start = 1
for i in range(n):
w.arep[0,0] = dA * (i + 1.0)
w.dpd_potential()
w.hnc_solve()
curr = w.uex_xc / w.arep[0,0]
aex_xc = aex_xc + 0.5*dA*(prev + curr)
prev = curr
return w.uex_mf + aex_xc
def energy_aex(dA):
aex_xc = prev = 0.0
n = int(w.arep[0, 0] / dA + 0.5)
w.cold_start = 1
for i in range(n):
w.arep[0, 0] = dA * (i + 1.0)
w.dpd_potential()
w.hnc_solve()
curr = w.uex_xc / w.arep[0, 0]
aex_xc = aex_xc + 0.5 * dA * (prev + curr)
prev = curr
return w.uex_mf + aex_xc
w.ncomp = 2 # two components
w.initialise()
w.rho[0] = 3.0
w.rho[1] = 0.0 # zero density (still works!)
# Warm up HNC by ramping the repulsion amplitude
Amin = 25.0
Amax = 106.5
npt = 50
for i in range(npt):
A = Amin + (Amax-Amin)*i/(npt-1.0)
w.arep[0,0] = w.arep[0,1] = w.arep[1,1] = A
w.dpd_potential(1)
w.hnc_solve()
print("%f\t%f\t%f\t%g" % (A, w.muex[0], w.muex[1], w.error))
# Now ramp the extra repulsion amplitude
dAmin = -5.0
dAmax = 20.0
npt = 11
x = [0.0 for i in range(npt)]
y = [0.0 for i in range(npt)]
for i in range(npt):
x[i] = dA = dAmin + (dAmax-dAmin)*i/(npt-1.0)
w.arep[0,1] = A + dA
w.ng = 4096 w.ncomp = 3 w.initialise() w.sigma = 0.5 w.lb = 20.0 w.arep[:, :] = 25.0 w.arep[0, 1] = 30.0 w.arep[0, 2] = 27.0 w.arep[1, 2] = 20.0 w.z[0] = 1 w.z[1] = -1 w.dpd_potential() rho = 3.0 xc = 0.2 w.rho[0] = 0.5 * rho * xc w.rho[1] = 0.5 * rho * xc w.rho[2] = rho * (1 - xc) w.write_params() w.verbose = True w.hnc_solve() w.write_thermodynamics() # density-density structure factor
w.sigma = args.sigma
if (args.R > 0): w.rgroot = args.R
else: w.rgroot = args.sigma * m.sqrt(7.5)
w.rc = args.rc
w.arep[:,:] = args.A
w.z[0] = args.z1
w.z[1] = args.z2
# potential type = 4 (exact), or potential type = 5 (approximate) with
# beta = 1/lambda, or beta=5/(8lambda)
if args.type < 4:
w.dpd_potential(args.type)
else:
if args.case == 1:
w.dpd_potential(w.dpd_slater_exact_charges)
else:
if args.case == 2: w.beta = 5 / (8*w.lbda)
else: w.beta = 1 / w.lbda
w.dpd_potential(w.dpd_slater_approx_charges)
n = args.npt
off = -2
eps = 1e-20
plt.figure(1)
# integrating the chemical potential along an isotherm.
def mu_aex(drho):
aex = prev = 0.0
n = int(w.rho[0]/drho + 0.5)
w.cold_start = 1
for i in range(n):
w.rho[0] = drho * (i + 1.0)
w.hnc_solve()
aex = aex + 0.5*drho*(prev + w.muex[0])
prev = w.muex[0]
return aex
w.initialise()
w.arep[0,0] = A = 25.0
w.dpd_potential()
w.rho[0] = rho = 3.0
w.hnc_solve()
w.write_thermodynamics()
print('SunlightHNC v%s' % str(w.version, 'utf-8').strip())
print('\n*** Example 6.1 ***\n')
print('rho =', rho, ' A =', A)
print('pressure =', w.press)
print('energy density =', w.uex)
# plt.xkcd()
plt.figure(1) # This will be g(r)
# The calculation here solves rhoz = z1^2*rho1 + z2^2*rho2, z1*rho1 + z2*rho2 = 0
w.rho[0] = args.rhoz / (args.z1 * (args.z1 - args.z2))
w.rho[1] = args.rhoz / (args.z2 * (args.z2 - args.z1))
if (w.ncomp > 2): w.rho[2] = args.rho - w.rho[0] - w.rho[1]
# potential type = 4 (exact), or potential type = 5 (approximate) with
# beta = 1/lambda, or beta=5/(8lambda) --- warm up in lb if requested
for i in range(args.nwarm):
w.lb = (i + 1.0) / args.nwarm * args.lb
if args.type < 4:
w.dpd_potential(args.type)
else:
if args.case == 1:
w.dpd_potential(w.dpd_slater_exact_charges)
else:
if args.case == 2:
w.beta = 5 / (8 * w.lbda)
else:
w.beta = 1 / w.lbda
w.dpd_potential(w.dpd_slater_approx_charges)
if w.verbose: w.write_params()
if (args.rpa or args.exp):
w.rpa_solve()
else: