def getInfoForDensityCalculation(h5, it):
p = share_fun.load_parms(h5, it);
corr_id = getCorrIndex(p);
dmft_id = getDMFTCorrIndex(p);
N_LAYERS = int(p['N_LAYERS']); FLAVORS = int(p['FLAVORS']); SPINS = int(p['SPINS']);
NORB = int(p['NORB']); NCOR = int(p['NCOR']);
se = h5['SolverData/selfenergy_asymp_coeffs'][:];
se = se[se[:,0] == it][0, 1:].reshape(SPINS,2,-1);
mu = float(p['MU']);
Gcoefs = h5['SolverData/AvgDispersion'][:, 0, :] - mu;
Gcoefs[:, corr_id] += se[:, 0, :];
ret = dict({
'G_asymp_coefs' : Gcoefs,
'correction' : zeros(SPINS)
});
ret1 = dict({
'G_asymp_coefs' : Gcoefs[:,corr_id],
'correction' : zeros(SPINS)
});
if float(p['U']) != 0 and it > 0:
approx_dens = fun.getDensityFromGmat(h5['ImpurityGreen/'+str(it)][:], float(p['BETA']), ret1);
try: correct_dens = -h5['SolverData/Gtau/%d'%it][:, -1, :];
except: correct_dens = None;
if correct_dens is None: d = 0;
else:
d = zeros((SPINS, NCOR));
for L in range(N_LAYERS): d[:, dmft_id] = correct_dens[:, dmft_id] - approx_dens[:, dmft_id];
else: d = 0;
ret['correction'] = zeros((SPINS, NORB));
# ret['correction'][:, corr_id] = d; # correction not needed
return ret;
def get_self_energy_hdf5(h5, nparms, nwn):
NCOR = int(nparms['NCOR']); SPINS = int(nparms['SPINS']);
oit = h5['iter'][0];
oparms = load_parms(h5, oit);
try: MU = float(str(h5['parms/%d/MU'%(oit+1)][...]));
except: MU = float(str(h5['parms/%d/MU'%oit][...]));
eMU = MU - h5['StaticCoulomb/%d'%oit][:];
ose = h5['SelfEnergy/%d'%oit][:];
own = (2*arange(size(ose, 1))+1)*pi/float(oparms['BETA']);
oSPINS = int(oparms['SPINS']);
assert NCOR == int(oparms['NCOR']);
otail = h5['SolverData/selfenergy_asymp_coeffs'][-1, 1:].reshape(oSPINS, 2, -1);
return extrapolate_self_energy(own, ose, otail, nwn, SPINS)
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 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 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]);