def get_giw(sim_dir, iteration_slice, tau=None, w_n=None, setup=None):
r"""Recovers with Fourier Transform G_iw from H5 file
Parameters
----------
h5parent : hdf5 group to go
iteration_slice : list of iteration names to average over
tau : 1D real array time slices of HF data
w_n : 1D real array matsubara frequencies
Returns
-------
tuple : :math:`G(\tau)`, :math:`G(i\omega_n)`
"""
recovered_sim_info = False
if None in (tau, w_n, setup):
with open(sim_dir + '/setup', 'r') as read:
setup = json.load(read)
tau, w_n = gf.tau_wn_setup(setup)
recovered_sim_info = True
gtau = averager(sim_dir, 'gtau.npy', iteration_slice)
giw = gf.gt_fouriertrans(gtau, tau, w_n,
gf_tail(gtau, setup['U'], setup['MU']))
if recovered_sim_info:
return giw, gtau, tau, w_n, setup
else:
return giw, gtau
def single_band_ipt_solver(u_int, g_0_iwn, w_n, tau):
r"""Given a Green function it returns a dressed one and the self-energy
.. math:: \Sigma(\tau) \approx U^2 \mathcal{G}^0(\tau)^3
.. math:: G = \mathcal{G}^0(i\omega_n)/(1 - \Sigma(i\omega_n)\mathcal{G}^0(i\omega_n))
The Fourier transforms use as tail expansion of the atomic limit self-enegy
.. math:: \Sigma(i\omega_n\rightarrow \infty) = \frac{U^2}{4(i\omega_n)}
Parameters
----------
u_int: float, local contact interaction
g_0_iwn: complex 1D ndarray
*bare* Green function, the Weiss field
w_n: real 1D ndarray
Matsubara frequencies
tau: real 1D array
Imaginary time points, not included edge point of :math:`\beta^-`
"""
g_0_tau = gw_invfouriertrans(g_0_iwn, tau, w_n, [1., 0., 0.25])
sigma_tau = u_int**2 * g_0_tau**3
sigma_iwn = gt_fouriertrans(sigma_tau, tau, w_n, [u_int**2 / 4., 0., 0.])
g_iwn = g_0_iwn / (1 - sigma_iwn * g_0_iwn)
return g_iwn, sigma_iwn
def solver(u_int, g_0_iwn, w_n, tau):
g_0_tau = gw_invfouriertrans(g_0_iwn, tau, w_n)
sigma_tau = u_int**2 * g_0_tau**3
sigma_iwn = gt_fouriertrans(sigma_tau, tau, w_n)
g_iwn = g_0_iwn / (1 - sigma_iwn * g_0_iwn)
return g_iwn, sigma_iwn
def dimer_sigma(u_int, tp, g0iw_d, g0iw_o, tau, w_n):
r"""Given a Green function it returns the self-energy
.. math:: \Sigma(\tau) \approx - U^2 \mathcal{G}^0(\tau)\mathcal{G}^0(-\tau)\mathcal{G}^0(\tau)
Which is done element wise given the form of the local interaction
in the dimer. For symmetry reasons only the 2 arrays are returned,
corresponding to the diagonal and off-diagonal terms of the matrix
self-energy
The Fourier transforms uses an empirically established tail expansion
.. math:: \Sigma(i\omega_n\rightarrow \infty)_{AA} =
\frac{U^2}{4i\omega_n} + \frac{M_3}{(i\omega_n)^3}
.. math:: \Sigma(i\omega_n\rightarrow \infty)_{AB} = \frac{M_2}{2(i\omega_n)^2}
where :math:`M_3,M_2` are calculated from the derivatives of the :math:`\Sigma(\tau)`
Parameters
----------
u_int : float, local contact interaction
tp : float, dimer hybridization strength
g0iw_d : complex 1D ndarray
*bare* local Green function, the Weiss field
g0iw_o : complex 1D ndarray
*bare* hybridizing Green function, the Weiss field
tau: real 1D array
Imaginary time points, not included edge point of :math:`\beta^-`
w_n: real 1D ndarray
Matsubara frequencies
"""
g0t_d = gw_invfouriertrans(g0iw_d, tau, w_n, [1., 0., tp**2 + 0.25])
g0t_o = gw_invfouriertrans(g0iw_o, tau, w_n, [0., tp, 0.])
st_d, st_o = _dimer_sigma(g0t_d, g0t_o, u_int)
dj2d = -2 * ((st_d[2] - 2 * st_d[1] + st_d[0]) / tau[1]**2)
sw_d = gt_fouriertrans(
st_d, tau, w_n, [u_int**2 / 4, 0., dj2d])
dj1o = 2 * (st_o[1] - st_o[0]) / tau[1]
sw_o = gt_fouriertrans(st_o, tau, w_n, [0., dj1o, 0.])
return sw_d, sw_o
def test_fourier_trasforms(chempot, beta=50., n_matsubara=128):
"""Test the tail improved fourier transforms"""
parms = {'BETA': beta, 'N_MATSUBARA': n_matsubara}
tau, w_n = gf.tau_wn_setup(parms)
giw = gf.greenF(w_n, mu=chempot)
for gwr in [giw, np.array([giw, giw])]:
g_tau = gf.gw_invfouriertrans(gwr, tau, w_n, [1., -chempot, 0.25])
g_iomega = gf.gt_fouriertrans(g_tau, tau, w_n, [1., -chempot, 0.25])
assert np.allclose(gwr, g_iomega)
def test_fourier_trasforms(chempot, beta=50., n_tau=2**11, n_matsubara=64):
"""Test the tail improved fourier transforms"""
parms = {'BETA': beta, 'N_TAU': n_tau, 'N_MATSUBARA': n_matsubara}
tau, w_n = tau_wn_setup(parms)
gw = greenF(w_n, mu=chempot)
for gwr in [gw, np.array([gw, gw])]:
g_tau = gw_invfouriertrans(gwr, tau, w_n)
g_iomega = gt_fouriertrans(g_tau, tau, w_n)
assert np.allclose(gwr, g_iomega)
def test_fourier_trasforms(chempot, beta=50., n_tau=2**11, n_matsubara=64):
"""Test the tail improved fourier transforms"""
parms = {'BETA': beta, 'N_TAU': n_tau, 'N_MATSUBARA': n_matsubara}
tau, w_n = tau_wn_setup(parms)
gw = greenF(w_n, mu=chempot)
for gwr in [gw, np.array([gw, gw])]:
g_tau = gw_invfouriertrans(gwr, tau, w_n)
g_iomega = gt_fouriertrans(g_tau, tau, w_n)
assert np.allclose(gwr, g_iomega)
def collect_bined_saves():
binede_dat = glob('gtau_bin_*')
G = np.array([np.load(dfile) for dfile in binede_dat])
gtau = G.mean(1)
tau, w_n = gf.tau_wn_setup(dict(BETA=32., N_MATSUBARA=32))
fw = gf.matsubara_freq(32., 64, -63)
giw = gf.gt_fouriertrans(gtau, tau, w_n, [1., 0., .25 + 2.5**2 / 4])
sgiw = np.concatenate((giw.conj().T[::-1], giw.T))
np.savez('bined', w_n=fw, giw=sgiw)
def get_giw(filestr, tau=None, w_n=None, setup=None):
"""Recovers with Fourier Transform G_iw and G_tau from npy file
Parameters
----------
filestr : string
file with array data G(tau)
setup : dictionary about simulation parameters
tau : real float array
Imaginary time points
w_n : real float array
fermionic matsubara frequencies. Only use the positive ones
Returns
-------
tuple complex ndarray (giw, gtau)
Interacting Greens function in matsubara frequencies
and original Imaginary time. Entries are list ordered and
not in matrix shape
See also
--------
get_sigmaiw
"""
recovered_sim_info = False
if None in (tau, w_n, setup):
sim_dir = os.path.dirname(os.path.dirname(os.path.abspath(filestr)))
with open(sim_dir + '/setup', 'r') as read:
setup = json.load(read)
tau, w_n = gf.tau_wn_setup(setup)
recovered_sim_info = True
gtau = np.load(filestr)
mu, tp, u_int = setup['MU'], setup['tp'], setup['U']
giw = gf.gt_fouriertrans(gtau.reshape(2, 2, -1), tau, w_n,
gf_tail(gtau.reshape(2, 2, -1), u_int, mu, tp))
if recovered_sim_info:
return giw.reshape(4, -1), gtau, tau, w_n, setup
else:
return giw.reshape(4, -1), gtau
def dmft_loop_pm(gw=None, **kwargs):
"""Implementation of the solver"""
parameters = {
'n_tau_mc': 40,
'BETA': 16,
'N_TAU': 2**11,
'N_MATSUBARA': 64,
'U': 2,
't': 0.5,
'MU': 0,
'loops': 8,
'sweeps': 20000,
}
tau, w_n, __, Giw, v_aux = hf.setup_PM_sim(parameters)
simulation = {'parameters': parameters}
if gw is not None:
Giw = gw
for iter_count in range(parameters['loops']):
G0iw = 1/(1j*w_n + parameters['MU'] - parameters['t']**2 * Giw)
G0t = gw_invfouriertrans(G0iw, tau, w_n)
g0t = hf.interpol(G0t, parameters['n_tau_mc'])
gtu, gtd = hf.imp_solver(g0t, g0t, v_aux, parameters['sweeps'])
gt = -0.5 * (gtu+gtd)
Gt = hf.interpol(gt, parameters['N_TAU'])
Giw = gt_fouriertrans(Gt, tau, w_n)
simulation['it{:0>2}'.format(iter_count)] = {
'G0iw': G0iw,
'Giw': Giw,
'gtau': gt,
}
return simulation
def dmft_loop_pm(gw=None, **kwargs):
"""Implementation of the solver"""
parameters = {
'n_tau_mc': 40,
'BETA': 16,
'N_TAU': 2**11,
'N_MATSUBARA': 64,
'U': 2,
't': 0.5,
'MU': 0,
'loops': 8,
'sweeps': 20000,
}
tau, w_n, __, Giw, v_aux = hf.setup_PM_sim(parameters)
simulation = {'parameters': parameters}
if gw is not None:
Giw = gw
for iter_count in range(parameters['loops']):
G0iw = 1 / (1j * w_n + parameters['MU'] - parameters['t']**2 * Giw)
G0t = gw_invfouriertrans(G0iw, tau, w_n)
g0t = hf.interpol(G0t, parameters['n_tau_mc'])
gtu, gtd = hf.imp_solver(g0t, g0t, v_aux, parameters['sweeps'])
gt = -0.5 * (gtu + gtd)
Gt = hf.interpol(gt, parameters['N_TAU'])
Giw = gt_fouriertrans(Gt, tau, w_n)
simulation['it{:0>2}'.format(iter_count)] = {
'G0iw': G0iw,
'Giw': Giw,
'gtau': gt,
}
return simulation
def dmft_loop_pm(simulation, U, g_iw_start=None):
"""Implementation of the solver"""
setup = {
't': 0.5,
'BANDS': 1,
'SITES': 2,
}
setup.update(simulation)
setup['dtau_mc'] = setup['BETA'] / 2. / setup['N_MATSUBARA']
current_u = 'U' + str(U)
setup['U'] = U
setup['simt'] = 'PM' # simulation type ParaMagnetic
if setup['AFM']:
setup['simt'] = 'AFM' # simulation type AntiFerroMagnetic
tau, w_n = gf.tau_wn_setup(setup)
intm = hf.interaction_matrix(setup['BANDS'])
setup['n_tau_mc'] = len(tau)
mu, tp = setup['MU'], setup['tp']
giw_d, giw_o = dimer.gf_met(w_n, mu, tp, 0.5, 0.)
gmix = np.array([[1j * w_n + mu, -tp * np.ones_like(w_n)],
[-tp * np.ones_like(w_n), 1j * w_n + mu]])
giw = np.array([[giw_d, giw_o], [giw_o, giw_d]])
g0tau0 = -0.5 * np.eye(2).reshape(2, 2, 1)
gtu = gf.gw_invfouriertrans(giw, tau, w_n, pd.gf_tail(g0tau0, 0., mu, tp))
gtd = np.copy(gtu)
if g_iw_start is not None:
giw_up = g_iw_start[0]
giw_dw = g_iw_start[1]
save_dir = os.path.join(setup['ofile'].format(**setup), current_u)
try: # try reloading data from disk
with open(save_dir + '/setup', 'r') as conf:
last_loop = json.load(conf)['last_loop']
gtu = np.load(
os.path.join(save_dir, 'it{:03}'.format(last_loop),
'gtau_up.npy')).reshape(2, 2, -1)
gtd = np.load(
os.path.join(save_dir, 'it{:03}'.format(last_loop),
'gtau_dw.npy')).reshape(2, 2, -1)
last_loop += 1
except (IOError, KeyError, ValueError): # if no data clean start
last_loop = 0
V_field = hf.ising_v(setup['dtau_mc'],
U,
L=setup['SITES'] * setup['n_tau_mc'],
polar=setup['spin_polarization'])
for iter_count in range(last_loop, last_loop + setup['Niter']):
work_dir = os.path.join(save_dir, 'it{:03}'.format(iter_count))
setup['work_dir'] = work_dir
if comm.rank == 0:
print('On loop', iter_count, 'beta', setup['BETA'], 'U', U, 'tp',
tp)
# paramagnetic cleaning
gtu = 0.5 * (gtu + gtd)
gtd = gtu
giw_up = gf.gt_fouriertrans(gtu, tau, w_n, pd.gf_tail(gtu, U, mu, tp))
giw_dw = gf.gt_fouriertrans(gtd, tau, w_n, pd.gf_tail(gtd, U, mu, tp))
# Bethe lattice bath
g0iw_up = dimer.mat_2_inv(gmix - 0.25 * giw_up)
g0iw_dw = dimer.mat_2_inv(gmix - 0.25 * giw_dw)
g0tau_up = gf.gw_invfouriertrans(g0iw_up, tau, w_n,
pd.gf_tail(g0tau0, 0., mu, tp))
g0tau_dw = gf.gw_invfouriertrans(g0iw_dw, tau, w_n,
pd.gf_tail(g0tau0, 0., mu, tp))
# Impurity solver
gtu, gtd = hf.imp_solver([g0tau_dw, g0tau_up], V_field, intm, setup)
# Save output
if comm.rank == 0:
np.save(work_dir + '/gtau_up', gtu.reshape(4, -1))
np.save(work_dir + '/gtau_dw', gtd.reshape(4, -1))
with open(save_dir + '/setup', 'w') as conf:
setup['last_loop'] = iter_count
json.dump(setup, conf, indent=2)
sys.stdout.flush()
def dmft_loop_pm(simulation):
"""Implementation of the solver"""
setup = {
't': 0.5,
'BANDS': 1,
'SITES': 2,
}
if simulation['new_seed']:
if comm.rank == 0:
hf.set_new_seed(simulation, ['gtau_d', 'gtau_o'])
simulation['U'] = simulation['new_seed'][1]
return
setup.update(simulation)
setup['dtau_mc'] = setup['BETA'] / 2. / setup['N_MATSUBARA']
current_u = 'U' + str(setup['U'])
tau, w_n = gf.tau_wn_setup(setup)
intm = hf.interaction_matrix(setup['BANDS'])
setup['n_tau_mc'] = len(tau)
mu, tp, U = setup['MU'], setup['tp'], setup['U']
giw_d_up, giw_o_up = dimer.gf_met(w_n, 1e-3, tp, 0.5, 0.)
giw_d_dw, giw_o_dw = dimer.gf_met(w_n, -1e-3, tp, 0.5, 0.)
gmix = np.array([[1j * w_n, -tp * np.ones_like(w_n)],
[-tp * np.ones_like(w_n), 1j * w_n]])
g0tail = [
np.eye(2).reshape(2, 2, 1),
tp * np.array([[0, 1], [1, 0]]).reshape(2, 2, 1),
np.array([[tp**2, 0], [0, tp**2]]).reshape(2, 2, 1)
]
gtail = [
np.eye(2).reshape(2, 2, 1),
tp * np.array([[0, 1], [1, 0]]).reshape(2, 2, 1),
np.array([[tp**2 + U**2 / 4, 0], [0,
tp**2 + U**2 / 4]]).reshape(2, 2, 1)
]
giw_up = np.array([[giw_d_up, giw_o_up], [giw_o_dw, giw_d_dw]])
giw_dw = np.array([[giw_d_dw, giw_o_dw], [giw_o_up, giw_d_up]])
try: # try reloading data from disk
with h5.File(setup['ofile'].format(**setup), 'r') as last_run:
last_loop = len(last_run[current_u].keys())
last_it = 'it{:03}'.format(last_loop - 1)
giw_d, giw_o = pd.get_giw(last_run[current_u], last_it, tau, w_n)
except (IOError, KeyError): # if no data clean start
last_loop = 0
V_field = hf.ising_v(setup['dtau_mc'],
setup['U'],
L=setup['SITES'] * setup['n_tau_mc'],
polar=setup['spin_polarization'])
for loop_count in range(last_loop, last_loop + setup['Niter']):
# For saving in the h5 file
dest_group = current_u + '/it{:03}/'.format(loop_count)
setup['group'] = dest_group
if comm.rank == 0:
print('On loop', loop_count, 'beta', setup['BETA'], 'U', U, 'tp',
tp)
# Bethe lattice bath
g0iw_up = mat_2_inv(gmix - 0.25 * giw_up)
g0iw_dw = mat_2_inv(gmix - 0.25 * giw_dw)
g0tau_up = gf.gw_invfouriertrans(g0iw_up, tau, w_n, g0tail)
g0tau_dw = gf.gw_invfouriertrans(g0iw_dw, tau, w_n, g0tail)
# Impurity solver
gtu, gtd = hf.imp_solver([g0tau_up, g0tau_dw], V_field, intm, setup)
giw_up = gf.gt_fouriertrans(-gtu, tau, w_n, gtail)
giw_dw = gf.gt_fouriertrans(-gtd, tau, w_n, gtail)
# Save output
if comm.rank == 0:
with h5.File(setup['ofile'].format(**setup), 'a') as store:
store[dest_group + 'gtau_u'] = gtu
store[dest_group + 'gtau_d'] = gtd
h5.add_attributes(store[dest_group], setup)
sys.stdout.flush()
# Redo from the QMC tau, tail following G(tau) discontinuity
gt = gtau.sum(0) * .5
gt = np.concatenate((gt, [-1 - gt[0]]))
taub = np.concatenate((tau, [64.]))
gtautck = splrep(taub, gt, s=0)
dev0 = [splev(0, gtautck, der=i) for i in range(4)]
devb = [splev(64, gtautck, der=i) for i in range(4)]
ders = np.abs(-gf.np.array(dev0) - gf.np.array(devb))
taud = np.arange(0, 64, 64 / 1024.)
plt.plot(taub, gt, taud, splev(taud, gtautck, der=0), '+-')
wnl = gf.matsubara_freq(64., 1024)
gif = gf.gt_fouriertrans(splev(taud, gtautck, der=0), taud, wnl, ders)
# plt.plot(wnl, gif.real * wnl**2, wnl, (gif.imag + 1 / wnl) * wnl**3)
# plt.ylim([-3, 3])
# tail replacement
tail = -1j / wnl - ders[1] / wnl**2 + \
ders[2] * 1j / wnl**3 + ders[3] / wnl**4
x = 64
gif[x:] = tail[x:]
# plt.plot(wnl, gif.real * wnl**2, wnl, (gif.imag + 1 / wnl) * wnl**3)
plt.figure('G(iwn)')
plt.plot(wnl, gif.real, 'o:', label='metal Re')
plt.plot(wnl, gif.imag, 's:', label='metal Im')
###############################################################################
def dmft_loop_pm(simulation, U, g_iw_start=None):
"""Implementation of the solver"""
setup = {'t': .5,
'SITES': 1,
}
current_u = 'U'+str(U)
setup.update(simulation)
setup['U'] = U
setup['simt'] = 'PM' # simulation type ParaMagnetic
tau, w_n, _, giw, v_aux, intm = hf.setup_PM_sim(setup)
if setup['AFM']:
giw = giw + np.array([[-1], [1]])*1e-3*giw.imag
setup['simt'] = 'AFM' # simulation type Anti-Ferro-Magnetic
if g_iw_start is not None:
giw = g_iw_start
gtau = gf.gw_invfouriertrans(giw, tau, w_n, [1., 0., .25])
save_dir = os.path.join(setup['ofile'].format(**setup), current_u)
try:
with open(save_dir + '/setup', 'r') as conf:
last_loop = json.load(conf)['last_loop']
gtau = np.load(os.path.join(save_dir,
'it{:03}'.format(last_loop),
'gtau.npy'))
last_loop += 1
except (IOError, OSError):
last_loop = 0
for iter_count in range(last_loop, last_loop + setup['Niter']):
# For saving in the h5 file
work_dir = os.path.join(save_dir, 'it{:03}'.format(iter_count))
setup['work_dir'] = work_dir
if COMM.rank == 0:
print('On loop', iter_count, 'beta', setup['BETA'], 'U', setup['U'])
giw = gf.gt_fouriertrans(gtau, tau, w_n,
pss.gf_tail(gtau, U, setup['MU']))
if setup['AFM']:
g0iw = 1/(1j*w_n + setup['MU'] - setup['t']**2 * giw[[1, 0]])
g0tau = gf.gw_invfouriertrans(g0iw, tau, w_n, [1., 0., .25])
gtu, gtd = hf.imp_solver([g0tau[0], g0tau[1]], v_aux, intm, setup)
gtau = np.squeeze([gtu, gtd])
else:
# enforce Half-fill, particle-hole symmetry
giw.real = 0.
g0iw = 1/(1j*w_n + setup['MU'] - setup['t']**2 * giw)
g0tau = gf.gw_invfouriertrans(g0iw, tau, w_n, [1., 0., .25])
gtu, gtd = hf.imp_solver([g0tau]*2, v_aux, intm, setup)
gtau = np.squeeze(0.5 * (gtu+gtd))
if COMM.rank == 0:
np.save(work_dir + '/gtau', gtau)
with open(save_dir + '/setup', 'w') as conf:
setup['last_loop'] = iter_count
json.dump(setup, conf, indent=2)
sys.stdout.flush()
return giw
