s = str(w.closure_name, 'utf-8').strip()
print('rhoz = %g \trho = %g \tlb = %g \tkappa = %g \t%s error = %g' %
(w.rho[0]+w.rho[1], np.sum(w.rho), w.lb, w.kappa, s, w.error))
if args.exp:
w.exp_refine()
if not args.dump:
s = str(w.closure_name, 'utf-8').strip()
print('rhoz = %g \trho = %g \tlb = %g \tkappa = %g \t%s error = %g' %
(w.rho[0]+w.rho[1], np.sum(w.rho), w.lb, w.kappa, s, w.error))
if w.return_code: exit()
if not args.dump:
w.write_params()
w.write_thermodynamics()
# density-density and charge-charge structure factor
# (notice how elegant this is :-)
snn = np.sum(np.sum(w.sk, axis=2), axis=1) / np.sum(w.rho)
szz = np.dot(np.dot(w.z, w.sk), w.z) / np.sum(w.rho * w.z**2)
if args.dump:
for i in range(w.ng-1):
print("%g\t%g\t%g\t%g\tL" % (w.r[i], w.ulong[i, 0],
w.ulong[i, 1], w.ulong[i, 2]))
for i in range(w.ng-1):
print("%g\t%g\t%g\tC" % (w.r[i],
rho = 6.0 * args.eta / (w.pi * w.sigma**3)
for i in range(args.ncomp): w.rho[i] = rho / args.ncomp
eps = 1e-20
if args.verbose:
w.write_params()
w.verbose = True
if args.msa: w.msa_solve()
else: w.hnc_solve()
if w.return_code: exit()
if not args.dump: w.write_thermodynamics()
if args.dump:
for i in range(w.ng-1):
print("%g\t%g\tC" % (w.r[i], w.c[i, 0, 0]))
for i in range(w.ng-1):
print("%g\t%g\tH" % (w.r[i], w.hr[i, 0, 0]))
for i in range(w.ng-1):
print("%g\t%g\tS" % (w.k[i], w.sk[i, 0, 0]))
elif args.show:
import math as m
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
ddsf = np.sum(np.sum(w.sk, axis=2), axis=1) / np.sum(w.rho)
# charge-charge structure factor (notice how elegant this is :-)
ccsf = np.dot(np.dot(w.z, w.sk), w.z)
plt.figure(1)
imax = int(5.0 / w.deltar)
plt.plot(w.r[:imax], 1.0 + w.hr[:imax, 0, 0], label='$g_{11}$')
plt.plot(w.r[:imax], 1.0 + w.hr[:imax, 0, 1], label='$g_{12} = g_{21}$')
plt.plot(w.r[:imax], 1.0 + w.hr[:imax, 1, 1], label='$g_{22}$')
plt.plot(w.r[:imax], 1.0 + w.hr[:imax, 1, 2], label='$g_{13} = g_{31}$')
for i in range(args.ncomp):
w.rho[i] = rho / args.ncomp
eps = 1e-20
if args.verbose:
w.write_params()
w.verbose = True
if args.msa: w.msa_solve()
else: w.hnc_solve()
if w.return_code: exit()
if not args.dump: w.write_thermodynamics()
if args.dump:
for i in range(w.ng - 1):
print("%g\t%g\tC" % (w.r[i], w.c[i, 0, 0]))
for i in range(w.ng - 1):
print("%g\t%g\tH" % (w.r[i], w.hr[i, 0, 0]))
for i in range(w.ng - 1):
print("%g\t%g\tS" % (w.k[i], w.sk[i, 0, 0]))
elif args.show:
import math as m