def apply_kernel(self, Q, U):
U_exp = util.gridswap(self.r, self.rexp, U)
rho_exp = np.dot(Q, U_exp)
return util.gridswap(self.rexp, self.r, rho_exp)
def apply_kernel(self, Q, U):
U_exp = util.gridswap(self.r, self.rexp, U)
rho_exp = np.dot(Q, U_exp)
return util.gridswap(self.rexp, self.r, rho_exp)
def solve_coulomb(rho_U, Uext, r, tau_u_set, tau_rho_set, **kwarg):
params = {
'it' : 0,
'zero_endpoint' : False,
'display_callback' : empty_callback,
'fname_template' : "data/coulombsim-it=%d.npz"
}
params.update(kwarg)
print params
zero_endpoint = params['zero_endpoint']
it = params['it']
display_callback = params['display_callback']
fname_template = params['fname_template']
rexp = util.make_exp_grid(r.min(), r.max(), len(r))
C = coulomb.kernel( rexp )
U = np.array( Uext )
rho = np.zeros( (len(r)) )
j = 0
zero_U = True
def mkFilename(it):
fname = fname_template % (it)
print "fname: ", fname
return fname
if it > 0: # Load previous solution, if possible
data = np.load( mkFilename( it ) )
rho = data['rho']
U = data['U']
while True:
tau_U = tau_u_set [it % len(tau_u_set)]
tau_rho = tau_rho_set[it % len(tau_rho_set)]
it += 1
U1 = np.dot( C, util.gridswap(r, rexp, rho ) )
U1 = util.gridswap(rexp, r, U1)
#rho = util.gridswap(rexp, r, rho)
U1 += Uext
if zero_endpoint: U1 -= U1[-1];
err_U = linalg.norm(U - U1)
U += tau_U * (U1 - U)
if zero_endpoint: U -= U[-1];
rho1 = rho_U(U, r)
err_rho = linalg.norm(rho1 - rho)
rho += tau_rho * (rho1 - rho)
print "U error", err_U, "rho error", err_rho, "it", it
np.savez(mkFilename( it ), rho=rho, U=U, rho1=rho1, U1=U1, r=r)
display_callback(it, r, U, rho, U1, rho1)
if (err_U < (1e-4)) and (err_rho < (1e-5)):
break
if (err_U > 1e+6) or (err_rho > 1e+6):
print "A clear divergence"
break
return U, rho
f = datasets[-1][0]
data = np.load(f)
r = data['r']
U = data['U']
print fields
Mmax = 50
Econv = 1e9 * 1.05457173e-34 * 1e6 / 1.60217657e-19 ###eV
print 'Conversion to eV factor', Econv
if True:
r2 = np.linspace(r[0], 10.0, 500)
U = util.gridswap(r, r2, U)
r = np.array(r2)
Espace = np.linspace(-0.8, 0.8, 4000)
mlist = np.arange(0.0, r[-1]*Espace[-1], 1.0)
print 'Max m =', mlist[-1]
else:
Espace = np.arange(-1.999, 1.999, 0.001) + 1e-5
mlist = np.arange(0.0, 10.5, 1.0)
dos = odedirac.doscalc(Espace, r, U, mlist)
Econv = 1e9 * 1.05457173e-34 * 1e6 / 1.60217657e-19 ###eV
print 'Conversion to eV factor', Econv
Espace *= Econv
dos /= Econv
