def solve(rhoz, rhos):
"""solve the structure at the given densities"""
w.rho[0] = rhoz/2
w.rho[1] = rhoz/2
if args.solvated:
w.rho[2] = rhos
w.hnc_solve()
if w.return_code: exit()
def solve(rhoz, rhos):
"""solve the structure at the given densities"""
w.rho[0] = rhoz / 2
w.rho[1] = rhoz / 2
if args.solvated:
w.rho[2] = rhos
w.hnc_solve()
if w.return_code: exit()
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
def cr_press(drho):
p_xc = 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()
p_xc = p_xc + 0.5*drho*(prev + w.comp_xc)
prev = w.comp_xc
return w.rho[0] + p_xc
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
def cr_press(drho):
p_xc = 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()
p_xc = p_xc + 0.5 * drho * (prev + w.comp_xc)
prev = w.comp_xc
return w.rho[0] + p_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
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.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.dpd_potential(1)
w.sigma = args.sigma
w.hs_potential()
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]))
w.hs_potential()
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]))
