# and so that the positive direction is in the
# increasing direction of the array index
#if eqp[ik,ib] <= efermi:
if eqp[ik,ib] <= 0:
en3 = en[en<=eqp[ik,ib]] # So as to avoid negative omegampole
else:
en3 = en[en>eqp[ik,ib]] # So as to avoid negative omegampole
#en3 = en[en<=efermi]
im3 = abs(interpims(en3)/np.pi) # This is what should be fitted
en3 = en3 - eqp[ik,ib]
#en3 = en3 - efermi
#if eqp[ik,ib] <= efermi:
if eqp[ik,ib] <= 0:
en3 = -en3[::-1]
im3 = im3[::-1]
omegai, gi, deltai = fit_multipole(en3,im3,npoles,0)
#if np.isnan(omegai): sys.exit(1)
#omegampole[ik,ib] = omegai + eqp[ik,ib] - efermi
omegampole[ik,ib] = omegai
ampole[ik,ib] = gi/(omegampole[ik,ib])**2
print " Integral test. Compare \int\Sigma and \sum_j^N\lambda_j."
print " 1/pi*\int\Sigma =", np.trapz(im3,en3)
print " \sum_j^N\lambda_j =", np.sum(gi)
#plt.plot(en3,im3,"-"); plt.plot(omegai,np.pi/2*gi*omegai/deltai,"-o")
#plt.show(); sys.exit(1)
#e1,f1 = write_f_as_sum_of_poles(en3,omegai,gi,deltai,0)
# Writing out a_j e omega_j
print " ### Writing out a_j and omega_j..."
outname = "a_j_np"+str(npoles)+".dat"
outfile = open(outname,'w')
outname = "omega_j_np"+str(npoles)+".dat"
omegampole = np.zeros((nkpt, nband, npoles))
ampole = np.zeros((nkpt, nband, npoles))
for ik in xrange(nkpt):
for ib in xrange(nband):
print " ik, ib", ik, ib
interpims = interp1d(en, ims[ik, ib, :], kind='linear', axis=2)
# Here we take the curve starting from eqp and then we invert it
# so as to have it defined on the positive x axis
# and so that the positive direction is in the
# increasing direction of the array index
en3 = en[en <= eqp[ik, ib]]
im3 = interpims(en3) / np.pi # This is what should be fitted
en3 = en3 - eqp[ik, ib]
en3 = -en3[::-1]
im3 = im3[::-1]
omegai, gi, deltai = fit_multipole(en3, im3, npoles, 0)
omegampole[ik, ib] = omegai
ampole[ik, ib] = gi / (
omegai**2) # The weights should not be affected by the shift
print " Integral test. Compare \int\Sigma and \sum_j^N\lambda_j."
print " 1/pi*\int\Sigma =", np.trapz(im3, en3)
print " \sum_j^N\lambda_j =", np.sum(gi)
#e1,f1 = write_f_as_sum_of_poles(en3,omegai,gi,deltai,0)
dxexp = 0.05
enexp = np.arange(enmin, enmax, dxexp)
nenexp = np.size(enexp)
ftot = np.zeros((nenexp))
f = np.zeros((nkpt, nband, nenexp))
print " Calculating multipole exponential A..."
ftot = np.zeros((np.size(enexp)))
# Time section