Jsum = np.zeros((len(r)))
Efr = Ef + Uvals(U0, r) / 2.0
for i in range(-Mmax, Mmax + 1):
Jsum += 2.0 * (special.jn(i, (Ef * r)))**2
drhohm = 2.0 - Jsum
drhohm += (special.jn(-Mmax, (Ef * r)))**2
drhohm -= (special.jn(1 + Mmax, (Ef * r)))**2
drhohm *= -abs(Ef) / 4.0 / np.pi * Uvals(U0, r)
return drhohm
for i in range(0, len(Emins)):
rho0s[:, i, 0] = diracsolver.find_rho(Ev0, rbg, LDOS0, Emins[i], Emax0)
rho0s[:, i, 1] = diracsolver.find_rho(Ev0, rbg, LDOS0, Emin0, Emaxs[i])
RPA0 = -1.0 / 16.0 * Uvals(1.0, rbg)**3
RPA[:, i] = polaris_generic(rbg, Emins[i], Uq_Coulomb)
for t in range(0, len(Us)):
x = Us[t]
figure()
title('drho = %g' % x)
ldosfile = np.load('ldos-U0=%g-N=%d-Mmax=%d-B=0.npz' % (x, N, Mmax))
mlist = ldosfile['mlist']
gam = ldosfile['gam']
r = ldosfile['r']
Ev = ldosfile['Ev']
LDOS = ldosfile['ldos']
rhoTFe = Uvals(x, r)**2 / 4.0 / np.pi
if abs(len(rbg) - len(r)) != 0 or abs(gam - gambg) > 1e-6:
print 'MISMATCHING LDOS'
test = np.load('allrhos-U0=%g-N=%d-Mmax=%d-B=0-Emin=-1-Emax=-0.npy' %
ldos = prepareLDOS(Ev, r, Ustr, U, mlist, B0, gam)
dos_0 = dos_bg(mlist, Ev, r)
ldos2 = prepareLDOS(Ev, r2, Ustr, U2, mlist2, B0, gam2)
####graft(E_cut, Ev, r, ldos, r2, ldos2)
E_min = -1.0
E_max = -0.0
T = 3e-2
rho = find_rho(Ev, r, ldos, E_min, E_max)
rho_B = find_rho(Ev, r, dos_0, E_min, E_max)
rho_1 = getDensity(r, 0.0, 0.0*r, mlist, B0, E_min, E_max, T)
rho_0 = np.array(rho)
rho_wf_0 = np.array(rho_1)
rho_up = polaris_generic(r, E_max, Uq_Coulomb)
rho_down = polaris_generic(r, E_min, Uq_Coulomb)
rho_RPA = rho_up - rho_down
sgn = 1.0
if (E_min < 0): sgn = -1
rho_bg = -1.0 / 4.0 / np.pi * ((E_min - U) * np.abs(E_min - U) - E_min * abs(E_min))
results = []
for U0 in Ustrengths:
print "Calculating U0=%g" %U0
U = Uvals(U0,r)
U2 = Uvals(U0,r2)
ldos = prepareLDOS(Ev, r, U0, U, mlist, B0, gam)
ldos2 = prepareLDOS(Ev, r2, U0, U2, mlist2, B0, gam2)
####graft(E_cut, Ev, r, ldos, r2, ldos2)
def highm(Ef, r, Mmax, U0):
Jsum = np.zeros((len(r)))
Efr = Ef + Uvals(U0,r)/2.0
for i in range (-Mmax, Mmax+1):
Jsum += 2.0 * (special.jn(i,(Ef*r)))**2
drhohm = 2.0 - Jsum
drhohm += (special.jn(-Mmax,(Ef*r)))**2
drhohm -= (special.jn(1+Mmax,(Ef*r)))**2
drhohm *= -abs(Ef) / 4.0 / np.pi * Uvals(U0,r)
return drhohm
for i in range (0,len(Emins)):
rho0s[:,i,0] = diracsolver.find_rho(Ev0,rbg,LDOS0,Emins[i],Emax0)
rho0s[:,i,1] = diracsolver.find_rho(Ev0,rbg,LDOS0,Emin0,Emaxs[i])
RPA0 = - 1.0 / 16.0 * Uvals(1.0,rbg)**3
RPA[:,i] = polaris_generic(rbg,Emins[i],Uq_Coulomb)
for t in range (0,len(Us)):
x=Us[t]
figure()
title('drho = %g' %x)
ldosfile = np.load('ldos-U0=%g-N=%d-Mmax=%d-B=0.npz' %(x,N,Mmax))
mlist = ldosfile['mlist']
gam = ldosfile['gam']
r = ldosfile['r']
Ev = ldosfile['Ev']
LDOS = ldosfile['ldos']
rhoTFe = Uvals(x,r)**2 / 4.0 / np.pi
if abs(len(rbg)-len(r)) != 0 or abs(gam-gambg) > 1e-6:
print 'MISMATCHING LDOS'
