def solver_input_data(parms, L, hyb_data_all, AvgDispersion, VCoulomb, nf):
# prepare hybtau file for CTQMC
N_LAYERS = int(parms["N_LAYERS"])
FLAVORS = int(parms["FLAVORS"])
SPINS = int(parms["SPINS"])
corr_id = system.getCorrIndex(parms)
dmft_id = system.getDMFTCorrIndex(parms)
dmft_FLAVORS = 2 * len(dmft_id) / N_LAYERS
# 2 for SPINS
hyb_data = []
for n, d in enumerate(hyb_data_all):
data = hyb_data_all[n][:, :, dmft_id[L::N_LAYERS]]
data_out = zeros((size(data, 1), dmft_FLAVORS), dtype=data.dtype)
data_out[:, ::2] = data[0]
data_out[:, 1::2] = data[0] if SPINS == 1 else data[1]
hyb_data.append(data_out)
Eav = AvgDispersion[:, 0, dmft_id[L::N_LAYERS]]
inertHFSelfEnergy = get_inert_band_HF(parms, nf[:, L::N_LAYERS])
MU = array([float(parms["MU"]) - VCoulomb[L] - Eav[s] - inertHFSelfEnergy[s] for s in range(SPINS)])
MU_out = zeros(dmft_FLAVORS)
MU_out[::2] = MU[0]
MU_out[1::2] = MU[0] if SPINS == 1 else MU[1]
parms_copy = parms.copy()
parms_copy["FLAVORS"] = dmft_FLAVORS
print "Inert HF Self Energy: ", inertHFSelfEnergy
return {"hybtau": hyb_data[0], "hybmat": hyb_data[1], "hybtail": hyb_data[2], "MU": MU_out, "parms": parms_copy}
def get_asymp_selfenergy(parms, nf_in, nn_in = None):
dmft_id = system.getDMFTCorrIndex(parms, all = False);
FLAVORS = int(parms['FLAVORS']);
SPINS = 2;
U = generate_Umatrix(float(parms['U']), float(parms['J']),
int(parms['FLAVORS']), val_def(parms, 'INTERACTION_TYPE', 'SlaterKanamori'));
if int(val_def(parms, 'TMP_HELD_DC' , 0)) > 0:
for m in range(2*FLAVORS):
for n in range(2*FLAVORS):
f1 = m/2
f2 = n/2
if (f1 not in dmft_id) or (f2 not in dmft_id):
U[m, n] = 0.
nf = zeros(SPINS*FLAVORS);
nf[::2] = nf[1::2] = nf_in[0];
if int(parms['SPINS']) == 2: nf[1::2] = nf_in[1];
nn = zeros((FLAVORS*SPINS, FLAVORS*SPINS));
pos = 0;
for i in range(FLAVORS*SPINS):
for j in range(i+1):
f1 = i/SPINS;
f2 = j/SPINS;
if f1 in dmft_id and f2 in dmft_id and nn_in is not None:
nn[i,j] = nn[j,i] = nn_in[pos];
pos += 1;
if f1 in dmft_id: nn[i,i] = nf[i];
S = zeros((2, SPINS*FLAVORS)); # 2: expansion orders: (iwn)^0, (iwn)^{-1}
for f in range(SPINS*FLAVORS):
# zeroth order is easy: \Sigma^0_f = U_{f, f'} * <n_f'>
S[0, f] = sum(U[f, :]*nf);
# first order is harder: \Sigma^1_f = U_{f,f1}*U_{f,f2}*<n_f1 n_f2> - (\Sigma^0_f)^2
for f1 in range(SPINS*FLAVORS):
for f2 in range(SPINS*FLAVORS):
S[1, f] += U[f, f1]*U[f,f2]*nn[f1,f2];
S[1,f] -= S[0,f]**2;
ret = array([S[:,::2], S[:,1::2]]);
# for mean field, there is only \Sigma^0, other terms vanish
# so I set \Sigma^1 to be zero
for f in range(FLAVORS):
if f not in dmft_id:
ret[:, 1, f] = 0;
if int(val_def(parms, 'TMP_HELD_DC' , 0)) > 0:
uu = float(parms['U'])
jj = float(parms['J'])
ntot = sum(nf_in[0][dmft_id] + nf_in[1][dmft_id])
ret[:, 0, f] = ((uu-2*jj) + jj*(2 - (3-1)) / (2*3.-1.))*(ntot-0.5)
if int(parms['SPINS']) == 1: ret = array([ret[0]]);
return ret;
def getDensity(h5, it = None):
if it is None: it = h5['iter'][0];
parms = load_parms(h5, it);
N_LAYERS = int(parms['N_LAYERS']);
SPINS = int(parms['SPINS']);
NCOR = int(parms['NCOR']);
U = float(parms['U']);
n_f = h5['log_density'][0 if it == 0 else it-1, 4:].reshape(SPINS, -1)[:, :NCOR];
if U != 0 and it > 0:
if int(val_def(parms, 'FIXED_HARTREE', 0)) > 0:
n_f = h5['log_density'][0, 4:].reshape(SPINS, -1)[:, :NCOR];
dmft_id = system.getDMFTCorrIndex(parms);
gtau = h5['SolverData/Gtau/'+str(it)][:]
n_f[:, dmft_id] = -gtau[:, -1, dmft_id];
return n_f;
def get_inert_band_HF(parms, nf):
FLAVORS = int(parms["FLAVORS"])
SPINS = 2
ret = zeros(SPINS)
if int(val_def(parms, "TMP_HELD_DC", 0)) > 0:
return ret
assert size(nf, 1) == FLAVORS
dmft_id = system.getDMFTCorrIndex(parms, all=False)
inert_id = array([s for s in range(FLAVORS) if s not in dmft_id])
U = float(parms["U"])
J = float(parms["J"])
if len(nf) == 1:
nf = r_[nf, nf]
for s in range(SPINS):
for f in inert_id:
ret[s] += (U - 2 * J) * nf[not s, f] + (U - 3 * J) * nf[s, f]
if int(val_def(parms, "MEAN_FIELD_UNPOLARIZED", 0)) > 0:
ret = ones(SPINS) * mean(ret)
return ret
def getSpectraFromSelfEnergy(h5, se_filename, rham, rotmat, numk = None, setail_filename = None, it = 0):
# prepare data
w, se_refreq = ProcessSelfEnergy(se_filename, emin = -5, emax = 5, NFreq = 500);
it = h5['iter'][0] - it;
parms = load_parms(h5, it);
print 'work on iteration ', it;
if rham is not None: print 'new path for rham file is: ', rham; parms['RHAM'] = rham;
if rotmat is not None: print 'new path for rot_mat file is ', rotmat; parms['ROT_MAT'] = rotmat;
BETA = float(parms['BETA']);
N_LAYERS = int(parms['N_LAYERS']);
FLAVORS = int(parms['FLAVORS']);
SPINS = int(parms['SPINS']);
NORB = int(parms['NORB']);
dmft_id = system.getDMFTCorrIndex(parms, all = False);
dmft_id_len = len(dmft_id);
# get the se tails
tmp = h5['SolverData/selfenergy_asymp_coeffs'][:];
se_tail = tmp[tmp[:,0] == it, 1:].reshape(SPINS, 2, -1)[:, :, ::N_LAYERS];
if setail_filename is not None:
print 'use the tail from external source: ', setail_filename;
tmp = genfromtxt(setail_filename);
se_tail[:, :, dmft_id] = array([tmp[:, s::SPINS] for s in range(SPINS)]);
print se_tail;
# restore SelfEnergy
se = zeros((SPINS, len(se_refreq), N_LAYERS*FLAVORS), dtype = complex);
for s in range(SPINS):
for f in range(N_LAYERS*FLAVORS):
if f/N_LAYERS not in dmft_id: se[s,:,f] = se_tail[s, 0, f/N_LAYERS];
else:
f1 = nonzero(f/N_LAYERS == dmft_id)[0][0];
se[s, :, f] = se_refreq[:, SPINS*f1+s]*se_tail[s, 1, f/N_LAYERS] + se_tail[s, 0, f/N_LAYERS];
# tight binding Hamiltonian
if 'RHAM' in parms:
HR, R = getHamiltonian(parms['RHAM'], 4);
if parms['DTYPE'] == '3bands': FLAVORS = 3;
extra = { 'HR' : HR, 'R': R };
# rotation matrix
if int(val_def(parms, 'FORCE_DIAGONAL', 0)) > 0:
print 'FORCE_DIAGONAL is used';
ind = nonzero(sum(R**2, 1)==0)[0][0];
H0 = HR[ind];
else: H0 = None;
rot_mat = getRotationMatrix(N_LAYERS, FLAVORS, val_def(parms, 'ROT_MAT', None), H0);
# prepare for k-integrate
parms['NUMK'] = 16 if numk is None else numk;
bp, wf = grule(int(parms['NUMK']));
broadening = 0.01;
extra.update({
'GaussianData' : [bp, wf],
'rot_mat' : rot_mat
});
delta = float(parms['DELTA']);
mu = float(parms['MU']);
# running
print 'generating interacting DOS with parameters'
for k, v in parms.iteritems(): print '%s = %s'%(k, v);
Gr = averageGreen(delta, mu, w+1j*broadening, se, parms, float(parms['ND']), float(parms['DENSITY']), 0, extra)[1];
if SPINS == 1: savetxt(parms['ID']+'.idos', c_[w, -1/pi*Gr[0].imag], fmt = '%g');
elif SPINS == 2:
savetxt(parms['ID']+'_up.idos', c_[w, -1/pi*Gr[0].imag], fmt = '%g');
savetxt(parms['ID']+'_dn.idos', c_[w, -1/pi*Gr[1].imag], fmt = '%g');
# calculate original G(iwn), only consider one "LAYERS"
Giwn_orig = h5['ImpurityGreen/%d'%it][:,:,::N_LAYERS];
NMatsubara = size(Giwn_orig, 1);
wn = (2*arange(NMatsubara) + 1)*pi/BETA;
Giwn = zeros((NMatsubara, 2*FLAVORS*SPINS), dtype = float); # 2 for real and imag
for f in range(FLAVORS):
for s in range(SPINS):
Giwn[:, 2*(SPINS*f+s)] = Giwn_orig[s, :, f].real;
Giwn[:, 2*(SPINS*f+s)+1] = Giwn_orig[s, :, f].imag;
savetxt(parms['ID']+'.gmat', c_[wn, Giwn]);
# calculate G(iwn) for reference, only consider one "LAYERS"
NMatsubara = 200;
wn = (2*arange(NMatsubara) + 1)*pi/BETA;
Giwn = zeros((NMatsubara, 2*FLAVORS*SPINS), dtype = float); # 2 for real and imag
for f in range(FLAVORS):
for s in range(SPINS):
A = -1/pi * Gr[s, :, f*N_LAYERS].imag;
for n in range(NMatsubara):
tck_re = splrep(w, real(A / (1j*wn[n] - w)));
tck_im = splrep(w, imag(A / (1j*wn[n] - w)));
Giwn[n, 2*(SPINS*f+s)] = splint(w[0], w[-1], tck_re);
Giwn[n, 2*(SPINS*f+s)+1] = splint(w[0], w[-1], tck_im);
savetxt(parms['ID']+'.gmat.ref', c_[wn, Giwn]);
def run_solver(AvgDispersion, nf, w, it, parms, aWeiss, np=1, VCoulomb=None):
ID = parms["ID"]
N_LAYERS = int(parms["N_LAYERS"])
FLAVORS = int(parms["FLAVORS"])
SPINS = int(parms["SPINS"])
DATA_FILE = parms["DATA_FILE"]
TMPH5FILE = "." + DATA_FILE + ".id" + str(ID) + ".i" + str(it) + ".solver_out.h5"
if VCoulomb is None:
VCoulomb = zeros(N_LAYERS)
solver = solver_types.init_solver(parms, np)
corr_id = system.getCorrIndex(parms)
NCOR = int(parms["NCOR"])
NDMFT = 2 * len(system.getDMFTCorrIndex(parms))
# 2 for SPINS
# check save point and initialize for new iteration
try:
tmph5 = h5py.File(TMPH5FILE, "r+")
hyb_tau = tmph5["Hybtau"][:]
hyb_mat = tmph5["Hybmat"][:]
hyb_coefs = tmph5["hyb_asym_coeffs"][:].reshape(SPINS, -1, NCOR)
except:
try:
tmph5.close()
except:
pass
tmph5 = h5py.File(TMPH5FILE, "w")
tmph5.create_dataset("L", (2,), dtype=int, data=array([it, 0]))
# asymptotic coefficients, upto 3rd order for hyb
hyb_coefs = zeros((SPINS, 3, NCOR), dtype=float)
# electric chemical potential
eMU = float(parms["MU"]) - VCoulomb
for L in range(N_LAYERS):
hyb_coefs[:, :, L::N_LAYERS] = get_asymp_hybmat(
parms, nf[:, L::N_LAYERS], eMU[L], AvgDispersion[:, :, corr_id[L:NCOR:N_LAYERS]]
)
# get practical hybmat, and hybtau
Eav = AvgDispersion[:, 0, corr_id]
hyb_mat = zeros((SPINS, int(parms["N_MAX_FREQ"]), NCOR), dtype=complex)
hyb_tau = zeros((SPINS, int(parms["N_TAU"]) + 1, NCOR), dtype=float)
for s in range(SPINS):
for f in range(NCOR):
hyb_mat[s, :, f] = w + eMU[f % N_LAYERS] - Eav[s, f] - aWeiss[s, :, f]
tmp = cppext.IFT_mat2tau(
hyb_mat[s, :, f].copy(),
int(parms["N_TAU"]) + 1,
float(parms["BETA"]),
float(hyb_coefs[s, 0, f]),
float(hyb_coefs[s, 1, f]),
)
# set value >= 0 to be smaller than 0, the mean of left and right neighbors
ind = nonzero(tmp >= 0)[0]
for i in ind:
lefti = righti = i
while tmp[lefti] >= 0 and lefti > 0:
lefti -= 1
while tmp[righti] >= 0 and righti < len(tmp) - 1:
righti += 1
leftval = tmp[lefti] if tmp[lefti] < 0 else 0
rightval = tmp[righti] if tmp[righti] < 0 else 0
tmp[i] = (leftval + rightval) / 2.0
hyb_tau[s, :, f] = tmp
tmph5.create_dataset("Hybmat", hyb_mat.shape, dtype=complex, data=hyb_mat)
tmph5.create_dataset("Hybtau", hyb_tau.shape, dtype=float, data=hyb_tau)
# initialize output dataset
Gtau_shape = (int(parms["N_TAU"]) + 1, NDMFT)
tmph5.create_dataset("Gtau", Gtau_shape, dtype=float, data=zeros(Gtau_shape, dtype=float))
tmph5.create_group("Observables")
tmph5.create_dataset("hyb_asym_coeffs", hyb_coefs.flatten().shape, dtype=float, data=hyb_coefs.flatten())
# run
hyb_data = [hyb_tau, hyb_mat, hyb_coefs]
MEASURE_freq = True if "Gw" in tmph5 else False
startL = tmph5["L"][1]
sym_layers = getSymmetricLayers(tmph5, parms)
for L in range(startL, N_LAYERS):
print "Processing task ", ID, ": iteration ", it, ", layer ", L
tmph5["L"][1] = L
TMPFILE = "." + DATA_FILE + ".id" + str(ID) + ".i" + str(it) + ".L" + str(L)
if float(parms["U"]) == 0:
break
if (sym_layers is None) or (L not in sym_layers[:, 1]):
solver.prepare(TMPFILE, solver_input_data(parms, L, hyb_data, AvgDispersion, VCoulomb, nf))
tmph5.close()
ret_val = solver.run()
tmph5 = h5py.File(TMPH5FILE, "r+")
if ret_val > 0:
print "Not finish running impurity solver or problem occurs while running the solver."
os.system("rm " + TMPFILE + ".*")
tmph5.close()
return None
solver_out = solver.collect()
if solver_out is None:
tmph5.close()
return None
Gtau = solver_out[0]
obs = solver_out[1]
if len(solver_out) > 2:
MEASURE_freq = True
Giwn = solver_out[2]
Siwn = solver_out[3]
os.system("rm " + TMPFILE + ".*")
elif L in sym_layers[:, 1]: # symmetric layer, no need to calculate
sym_index = nonzero(sym_layers[:, 1] == L)[0]
sym_L = sym_layers[sym_index, 0][0]
print "L=%d is the symmetric layer of layer L=%d" % (L, sym_L)
Gtau = tmph5["Gtau"][:, sym_L::N_LAYERS]
obs = None
if tmph5["Observables"].keys() != []:
obs = dict()
for k, v in tmph5["Observables/L" + str(sym_L)].iteritems():
obs[k] = v
if MEASURE_freq:
Giwn = tmph5["Gw"][:, sym_L::N_LAYERS]
Siwn = tmph5["Sw"][:, sym_L::N_LAYERS]
# this is the only place for AFM
# only works for the 4-cell unitcell (GdFeO3 distortion)
# G-type AFM: 0-3 are the same, 0-1 and 0-2 are opposite in spin
# here I just swap values of opposite spins
if int(val_def(parms, "AFM", 0) > 0) and (L in [1, 2]):
print "AFM processing on this L"
Ntmp = NDMFT / N_LAYERS
# correlated bands per site
mapid = zeros(Ntmp, dtype=int)
mapid[0::2] = arange(1, Ntmp, 2)
mapid[1::2] = arange(0, Ntmp, 2)
Gtau = Gtau[:, mapid]
if MEASURE_freq:
Giwn = Giwn[:, mapid]
Siwn = Siwn[:, mapid]
if "nn" in obs:
tmp = obs["nn"][:]
nn = zeros((Ntmp, Ntmp), dtype=float)
pos = 0
for i in range(Ntmp):
for j in range(i + 1):
nn[i, j] = nn[j, i] = tmp[pos]
pos += 1
nn = nn[mapid]
nn = nn[:, mapid]
tmp = array([])
for i in range(Ntmp):
for j in range(i + 1):
tmp = r_[tmp, nn[i, j]]
obs["nn"] = tmp
tmph5["Gtau"][:, L::N_LAYERS] = Gtau
if MEASURE_freq:
if "Gw" not in tmph5:
matsubara_shape = (len(Giwn), NDMFT)
tmph5.create_dataset("Gw", matsubara_shape, dtype=complex, data=zeros(matsubara_shape, dtype=complex))
tmph5.create_dataset("Sw", matsubara_shape, dtype=complex, data=zeros(matsubara_shape, dtype=complex))
tmph5["Gw"][:, L::N_LAYERS] = Giwn
tmph5["Sw"][:, L::N_LAYERS] = Siwn
if obs is not None:
new_group_str = "Observables/L" + str(L)
tmph5.create_group(new_group_str)
for k, v in obs.iteritems():
tmph5.create_dataset(new_group_str + "/" + k, v.shape, dtype=v.dtype, data=v)
print "Finish iteration ", it, ", layer ", L, "\n"
print "DONE: iteration %d\n" % it
tmph5["L"][1] = N_LAYERS
tmph5.close()
return TMPH5FILE
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
def HartreeRun(parms, extra):
print "Initialization using Hartree approximation\n"
N_LAYERS = int(parms['N_LAYERS']);
FLAVORS = int(parms['FLAVORS']);
SPINS = 1;
p = dict({
'MU' : float(val_def(parms, 'MU', 0)),
'N_LAYERS': N_LAYERS,
'NORB' : int(parms['NORB']),
'U' : float(parms['U']),
'J' : float(parms['J']),
'DELTA': float(val_def(parms, 'DELTA', 0)),
'ND' : N_LAYERS*float(val_def(parms, 'ND', -1)),
'DENSITY' : N_LAYERS*float(parms['DENSITY']),
'FLAVORS' : FLAVORS,
'SPINS' : 1,
'OUTPUT' : '.' + parms['DATA_FILE'] + '_HartreeInit',
'NN' : None,
'N_MAX_FREQ' : 30,
'BETA' : float(parms['BETA']),
'NUMK' : int(val_def(parms, 'INIT_NUMK', 8)),
'TUNEUP' : int(val_def(parms, 'NO_TUNEUP', 0)) == 0,
'MAX_ITER' : 15,
'ALPHA' : 0.5, # pay attention at this parm sometimes
'DTYPE' : parms['DTYPE'],
'INTEGRATE_MOD' : val_def(parms, 'INTEGRATE_MOD', 'integrate'),
'np' : parms['np']
});
for k, v in p.iteritems(): print k + ': ', v;
bp, wf = grule(p['NUMK']);
X, W = generateGaussPoints(p['N_MAX_FREQ']);
wn = 1/sqrt(X)/p['BETA'];
p.update({
'X' : X,
'W' : W,
'w' : wn
});
if p['NN'] is None and os.path.isfile(p['OUTPUT']+'.nn'): p['NN'] = p['OUTPUT'];
# running
TOL = 1e-2;
if p['NN'] is None:
nn = ones(N_LAYERS*FLAVORS, dtype = 'f8') * p['DENSITY']/p['NORB']/2; # 2 for spin
mu = p['MU'];
delta = p['DELTA'];
else:
print 'Continue from '+p['NN'];
nn = genfromtxt(p['NN']+'.nn')[2:];
mu = genfromtxt(p['NN']+'.nn')[1];
delta = genfromtxt(p['NN']+'.nn')[0];
Gavg = zeros((p['N_MAX_FREQ'], p['NORB']), dtype = 'c16');
se = zeros((SPINS, p['N_MAX_FREQ'], N_LAYERS*FLAVORS), dtype = 'c16');
stop = False;
count = 0;
ALPHA = p['ALPHA'];
corr1 = system.getDMFTCorrIndex(parms, all = False);
corr2 = array([i for i in range(FLAVORS) if i not in corr1]); # index for eg bands
old_GaussianData = extra['GaussianData'];
extra['GaussianData'] = [bp, wf];
while not stop:
count += 1;
nn_old = nn.copy();
p['MU'] = mu;
p['DELTA'] = delta;
Gavg_old = Gavg.copy();
for L in range(N_LAYERS):
se_coef = functions.get_asymp_selfenergy(p, array([nn[L:N_LAYERS*FLAVORS:N_LAYERS]]))[0, 0, :];
for s in range(SPINS):
for f in range(len(se_coef)): se[s, :, f*N_LAYERS+L] = se_coef[f];
Gavg, delta, mu, Vc = averageGreen(delta, mu, 1j*wn, se, p, p['ND'], p['DENSITY'], p['TUNEUP'], extra);
Gavg = mean(Gavg, 0);
nn = getDensity(Gavg, p);
# no spin/orbital polarization, no charge order
for L in range(N_LAYERS):
nf1 = nn[0:N_LAYERS*FLAVORS:N_LAYERS];
for id in range(FLAVORS):
if id in corr1: nf1[id] = mean(nf1[corr1]);
else: nf1[id] = mean(nf1[corr2]);
nn[L:N_LAYERS*FLAVORS:N_LAYERS] = nf1;
err = linalg.norm(r_[delta, mu, nn] - r_[p['DELTA'], p['MU'], nn_old]);
savetxt(p['OUTPUT']+'.nn', r_[delta, mu, nn]);
print 'Step %d: %.5f'%(count, err);
if (err < TOL): stop = True; print 'converged';
if count > p['MAX_ITER']: break;
mu = ALPHA*mu + (1-ALPHA)*p['MU'];
delta = ALPHA*delta + (1-ALPHA)*p['DELTA'];
nn = ALPHA*nn + (1-ALPHA)*nn_old;
# DOS
NFREQ = 500;
BROADENING = 0.03;
extra['GaussianData'] = old_GaussianData;
parms_tmp = parms.copy(); parms_tmp['DELTA'] = delta;
Eav = system.getAvgDispersion(parms_tmp, 3, extra)[0,0,:];
Ed = mean(Eav[:N_LAYERS*FLAVORS][corr1]);
Ep = mean(Eav[N_LAYERS*FLAVORS:]) if N_LAYERS*FLAVORS < p['NORB'] else Ed;
emax = min(4, p['U']);
emin = -(Ed - Ep + max(se_coef) + min(4, p['U']));
print "Energy range for HF DOS: ", emin, emax
w = linspace(emin, emax, NFREQ) + 1j*BROADENING;
se = zeros((SPINS, NFREQ, N_LAYERS*FLAVORS), dtype = 'c16');
for L in range(N_LAYERS):
se_coef = functions.get_asymp_selfenergy(p, array([nn[L:N_LAYERS*FLAVORS:N_LAYERS]]))[0, 0, :];
for s in range(SPINS):
for f in range(len(se_coef)): se[s, :, f*N_LAYERS+L] = se_coef[f];
Gr = average_green.averageGreen(delta, mu, w, se, p,p['ND'], p['DENSITY'], 0, extra)[1][0];
savetxt(parms['ID']+'.dos', c_[w.real, -1/pi*Gr.imag], fmt = '%.6f');
print ('End Hartree approx.:%d Ntot=%.2f Nd=%.2f Delta=%.4f '
'Delta_eff=%.4f')%(count, 2*sum(nn)/N_LAYERS,
2*sum(nn[:N_LAYERS*FLAVORS]/N_LAYERS),
delta, delta-mean(se_coef[corr1])), ': \n', \
nn[:N_LAYERS*FLAVORS].reshape(-1, N_LAYERS),\
'\n\n'
# os.system('rm ' + p['OUTPUT']+'.nn');
return delta, mu, array([nn for s in range(int(parms['SPINS']))]), Vc;
def gget(data, st, iter = None, L = None, f = None):
if iter == None: iter = str(data['iter'][0]);
iter = str(iter);
parms = load_parms(data, int(iter));
N_LAYERS = int(parms['N_LAYERS']); FLAVORS = int(parms['FLAVORS']); SPINS = int(parms['SPINS']);
NORB = int(parms['NORB']); NCOR = int(parms['NCOR']);
corr_id = system.getCorrIndex(parms);
dmft_id = system.getDMFTCorrIndex(parms);
dmft_site_id = system.getDMFTCorrIndex(parms, all = False);
if st == 'wn':
NMaxFreq = int(parms['N_MAX_FREQ']);
BETA = float(parms['BETA']);
return (2*arange(0, NMaxFreq)+1)*pi/BETA;
if st == 'parms': return parms;
if st == 'log':
log = data['log_density'][:];
num_iter = len(log);
nraw = log[:,4:];
orbital = zeros((num_iter, FLAVORS, N_LAYERS));
orbital_abs = zeros((num_iter, FLAVORS, N_LAYERS));
spinup = zeros((num_iter, N_LAYERS));
spindn = zeros((num_iter, N_LAYERS));
density = zeros((num_iter, N_LAYERS));
magnetization = zeros((num_iter, N_LAYERS));
for n in range(num_iter):
nf = nraw[n].reshape(SPINS, -1)[:, :NCOR];
noxy = nraw[n].reshape(SPINS, -1)[:, -1]/N_LAYERS;
# if n > 0:
# nf_gtau = -data['SolverData/Gtau/'+str(n)][:, -1, :];
# nf[:, dmft_id] = nf_gtau[:, dmft_id];
nf = nf.reshape(SPINS, FLAVORS, N_LAYERS);
if SPINS == 1: nf = r_[nf, nf]; noxy = r_[noxy, noxy];
density[n] = array([sum(nf[:,:,i]) for i in range(N_LAYERS)]);
orbital[n] = (nf[0] + nf[1])/density[n];
orbital_abs[n] = (nf[0] + nf[1]);
spinup[n] = sum(nf[0], 0)/density[n] - 1./2;
spindn[n] = sum(nf[1], 0)/density[n] - 1./2;
# magnetization[n] = sum(nf[0, dmft_site_id, :] - nf[1, dmft_site_id], 0);
magnetization[n] = sum(nf[0] - nf[1], 0) + noxy[0] - noxy[1];
# magnetization[n] = sum(nf[0] - nf[1], 0);
out = (log[:,:4], density, spinup, spindn, orbital, magnetization, orbital_abs);
return out;
if L == None: L = arange(N_LAYERS);
if f == None: f = arange(FLAVORS);
L = array([L]).flatten(); f = asarray([f]).flatten();
idx = array([], dtype = 'i4');
for i in range(0,len(f)): idx = r_[idx, L + f[i]*N_LAYERS];
idx = sort(idx);
if st == 'idx': return idx;
if st == 'Gimp': return data['ImpurityGreen/' + iter][:,:,idx];
if st == 'se': return data['SelfEnergy/' + iter][:,:,idx];
if st == 'as': return data['WeissField/' + iter][:,:,idx];
if st == 'Gavg': return data['avgGreen/' + iter][:,:, corr_id][:,:,idx];
if st == 'hybmat': return data['SolverData/Hybmat/' + iter][:,:,idx];
if st == 'hybtau': return data['SolverData/Hybtau/' + iter][:,:,idx];
if st == 'Gtau': return data['SolverData/Gtau/' + iter][:,:,idx];
if st == 'G0': return 1. / data['WeissField/' + iter][:,:,idx];
if st == 'bG': return getFermiDOS(data, iter);
if st == 'Gtot': return getTotalGtau(data, iter);
if st == 'Z' : return getRenormFactor(data, npoint = 2, it = iter);