def smooth_selfenergy(it, h5, SelfEnergy, nf):
parms = load_parms(h5, it);
N_LAYERS = int(parms['N_LAYERS']); FLAVORS = int(parms['FLAVORS']);
SPINS = size(nf, 0); # this SPINS may be different from parms['SPINS']
NCOR = int(parms['NCOR']);
# calculate asymptotic coeffs and smooth
se_coefs = zeros((SPINS, 2, NCOR), dtype = float);
for L in range(N_LAYERS):
st='SolverData/Observables/%d/L%d'%(it, L);
try: nn = h5[st+'/nn'][:];
except: nn = None;
se_coefs[:, :, L::N_LAYERS] = get_asymp_selfenergy(parms, nf[:, L::N_LAYERS], nn);
if int(val_def(parms, 'USE_SELFENERGY_TAIL', 0)) > 0:
minorder = 0
se_coefs = None
for L in range(N_LAYERS):
st='SolverData/Observables/%d/L%d'%(it, L);
se_tail = h5[st+'/SelfEnergyTail'][:]
minorder = se_tail[0, 0]
maxorder = se_tail[-1, 0]
se_tail = se_tail[1:-1]
if se_coefs is None: se_coefs = zeros((SPINS, maxorder-minorder+1, NCOR))
for n in range(len(se_tail)):
tail = se_tail[n].reshape(-1, 2)
if SPINS == 1: tail = [mean(tail, 1)]
for s in range(SPINS):
se_coefs[s, n, L::N_LAYERS] = tail[s]
elif int(parms.get('FIT_SELFENERGY_TAIL', 1)) > 0:
n_max_freq = int(parms['N_MAX_FREQ'])
n_cutoff = int(parms['N_CUTOFF'])
n_fit_stop = n_cutoff + 5
n_fit_start = n_cutoff - 5
wn = (2*arange(n_max_freq)+1)*pi/float(parms['BETA'])
for f in range(NCOR):
for s in range(SPINS):
x_fit = wn[n_fit_start:n_fit_stop]
y_fit = x_fit*SelfEnergy[s, n_fit_start:n_fit_stop, f].imag
p = polyfit(x_fit, y_fit, 0)
se_coefs[s, 1, f] = -p[0]
log_data(h5['SolverData'], 'selfenergy_asymp_coeffs', it, se_coefs.flatten(), data_type = float);
list_NCutoff = ones((SPINS, NCOR), dtype = int)*int(parms['N_CUTOFF']);
ind = SelfEnergy.imag > 0;
SelfEnergy[ind] = real(SelfEnergy[ind]);
return smooth(SelfEnergy, se_coefs, int(parms['N_MAX_FREQ']), float(parms['BETA']), list_NCutoff, minorder = 0);
def solver_post_process(parms, aWeiss, h5, tmph5filename):
N_LAYERS = int(parms["N_LAYERS"])
FLAVORS = int(parms["FLAVORS"])
NCOR = int(parms["NCOR"])
SPINS = 2
# NOTE: for collecting all spins, symmetrize them later if neccessary
if len(aWeiss) == 1:
aWeiss = r_[aWeiss, aWeiss]
# SPINS = 1 case
dmft_id = system.getDMFTCorrIndex(parms)
if not os.path.isfile(tmph5filename):
print >> sys.stderr, "File %s not found" % tmph5filename
return None
tmph5 = h5py.File(tmph5filename, "r")
if tmph5["L"][1] < N_LAYERS:
print >> sys.stderr, "Unfinish solving the impurity model"
return None
# save data from temporary file
h5solver = h5["SolverData"]
it = tmph5["L"][0]
MEASURE_freq = True if "Gw" in tmph5 else False
for s in tmph5["Observables"]:
new_group_str = "Observables/%d/%s" % (it, s)
for k in tmph5["Observables/%s" % s]:
v = tmph5["Observables/%s/%s" % (s, k)]
try:
h5solver.create_dataset(new_group_str + "/" + k, v.shape, dtype=v.dtype, data=v)
except:
h5solver[new_group_str + "/" + k][:] = v
Gmat = zeros((SPINS, int(parms["N_MAX_FREQ"]), NCOR), dtype=complex)
Smat = zeros((SPINS, int(parms["N_MAX_FREQ"]), NCOR), dtype=complex)
Ntau = max(int(parms["N_TAU"]) / 20, 400) + 1
Htau = tmph5["Hybtau"][:, ::20, :]
# the updated density: for DMFT bands, get from Gtau, for inert bands, get from Gavg of previous iteration
nf = h5["log_density"][0 if int(val_def(parms, "FIXED_HARTREE", 0)) > 0 else it - 1, 4:].reshape(-1, NCOR + 1)
if len(nf) == 1:
nf = r_[nf, nf]
nf = nf[:, :NCOR]
nf[:, dmft_id] = -assign(tmph5["Gtau"][-1, :], N_LAYERS)
# get raw Gmat and Smat
for f in range(size(tmph5["Gtau"], 1)):
g = cppext.FT_tau2mat(tmph5["Gtau"][:, f].copy(), float(parms["BETA"]), int(parms["N_MAX_FREQ"]))
try:
tmp = c_[tmp, g]
except:
tmp = g.copy()
Gmat[:, :, dmft_id] = assign(tmp, N_LAYERS)
Smat[:, :, dmft_id] = aWeiss[:, :, dmft_id] - 1 / Gmat[:, :, dmft_id]
if MEASURE_freq:
nfreq = size(tmph5["Gw"][:], 0)
Gmat[:, :nfreq, dmft_id] = assign(tmph5["Gw"], N_LAYERS)
Stmp = assign(tmph5["Sw"], N_LAYERS)
# adjust self energy measured using improved estimator
# with contribution from inertial d-bands
for L in range(N_LAYERS):
SE_inert = get_inert_band_HF(parms, nf[:, L::N_LAYERS])
Stmp[0, :, L::N_LAYERS] += SE_inert[0]
Stmp[1, :, L::N_LAYERS] += SE_inert[1]
Smat[:, :nfreq, dmft_id] = Stmp
# symmetrize orbital and spin if necessary
paraorb = [int(s) for s in val_def(parms, "PARAORBITAL", "").split()]
if len(paraorb) == 1:
if paraorb[0] > 0:
if parms["DTYPE"] == "3bands":
paraorb = [[0, 1, 2]]
# t2g only HARD CODE
else:
paraorb = [[0, 3], [1, 2, 4]]
# t2g and eg HARD CODE
else:
paraorb = []
if len(paraorb) > 0:
if type(paraorb[0]) != list:
paraorb = [paraorb]
print "Symmetrize over orbital ", paraorb
for L in range(N_LAYERS):
for s in range(SPINS):
for sym_bands in paraorb:
gm = zeros(size(Gmat, 1), dtype=complex)
sm = zeros(size(Smat, 1), dtype=complex)
nf_tmp = 0.0
for f in sym_bands:
gm += Gmat[s, :, L + f * N_LAYERS]
sm += Smat[s, :, L + f * N_LAYERS]
nf_tmp += nf[s, L + f * N_LAYERS]
for f in sym_bands:
Gmat[s, :, L + f * N_LAYERS] = gm / float(len(sym_bands))
Smat[s, :, L + f * N_LAYERS] = sm / float(len(sym_bands))
nf[s, L + f * N_LAYERS] = nf_tmp / float(len(sym_bands))
if int(parms["SPINS"]) == 1:
print "Symmetrize over spins"
Gmat = array([mean(Gmat, 0)])
Smat = array([mean(Smat, 0)])
nf = array([mean(nf, 0)])
# smooth Gmat and Smat
SPINS = int(parms["SPINS"])
Smat = smooth_selfenergy(it, h5, Smat, nf)
NCutoff = int(parms["N_CUTOFF"])
Gmat[:, NCutoff:, :] = 1.0 / (aWeiss[:SPINS, NCutoff:, :] - Smat[:, NCutoff:, :])
# calculate Gtau from Gmat (after symmtrization)
Gtau = zeros((SPINS, Ntau, NCOR), dtype=float)
S0 = zeros((SPINS, NCOR))
for L in range(N_LAYERS):
S0[:, L::N_LAYERS] = get_asymp_selfenergy(parms, nf[:, L::N_LAYERS])[:, 0, :]
for s in range(SPINS):
for f in range(NCOR):
if f not in dmft_id:
Smat[s, :, f] = S0[s, f]
Gmat[s, :, f] = 1.0 / (aWeiss[s, :, f] - Smat[s, :, f])
Gtau[s, :, f] = cppext.IFT_mat2tau(Gmat[s, :, f].copy(), Ntau, float(parms["BETA"]), 1.0, 0.0)
Gtau[:, 0, :] = -(1.0 - nf)
Gtau[:, -1, :] = -nf
# saving data
dT = 5
Nb2 = size(tmph5["Gtau"], 0) / 2
Gb2 = array([mean(tmph5["Gtau"][Nb2 - dT : Nb2 + dT, f], 0) for f in range(size(tmph5["Gtau"], 1))])
log_data(h5solver, "log_Gbeta2", it, Gb2.flatten(), data_type=float)
log_data(h5solver, "log_nsolve", it, -tmph5["Gtau"][-1, :].flatten(), data_type=float)
log_data(h5solver, "hyb_asym_coeffs", it, tmph5["hyb_asym_coeffs"][:].flatten(), data_type=float)
save_data(h5solver, it, ("Gtau", "Hybtau", "Hybmat"), (Gtau, Htau, tmph5["Hybmat"][:]))
tmph5.close()
del tmph5
os.system("rm %s" % tmph5filename)
return Gmat, Smat