H = h_int_kanamori(spin_names, orb_names,
np.array([[0, U - 3 * J], [U - 3 * J, 0]]),
np.array([[U, U - 2 * J], [U - 2 * J, U]]), J, True)
H -= mu * N
# Diagonalize H
ed.diagonalize(H)
# Compute G(i\omega)
G_iw = ed.G_iw(gf_struct, beta, n_iw)
# Compute G(\tau)
G_tau = ed.G_tau(gf_struct, beta, n_tau)
# Compute G(\omega)
G_w = ed.G_w(gf_struct, beta, energy_window, n_w, 0.01)
###########
# G^{(2)} #
###########
common_g2_params = {
'gf_struct': gf_struct,
'beta': beta,
'blocks': g2_blocks,
'n_iw': g2_n_iw
}
###############################
# G^{(2)}(i\omega;i\nu,i\nu') #
###############################
def make_calc():
# ------------------------------------------------------------------
# -- Hubbard atom with two bath sites, Hamiltonian
params = dict(
beta=2.0,
V1=2.0,
V2=5.0,
epsilon1=0.00,
epsilon2=4.00,
mu=2.0,
U=5.0,
ntau=40,
niw=15,
)
# ------------------------------------------------------------------
class Dummy():
def __init__(self):
pass
d = Dummy() # storage space
d.params = params
print '--> Solving SIAM with parameters'
for key, value in params.items():
print '%10s = %-10s' % (key, str(value))
globals()[key] = value # populate global namespace
# ------------------------------------------------------------------
up, do = 'up', 'dn'
docc = c_dag(up, 0) * c(up, 0) * c_dag(do, 0) * c(do, 0)
nA = c_dag(up, 0) * c(up, 0) + c_dag(do, 0) * c(do, 0)
nB = c_dag(up, 1) * c(up, 1) + c_dag(do, 1) * c(do, 1)
nC = c_dag(up, 2) * c(up, 2) + c_dag(do, 2) * c(do, 2)
d.H = -mu * nA + epsilon1 * nB + epsilon2 * nC + U * docc + \
V1 * (c_dag(up,0)*c(up,1) + c_dag(up,1)*c(up,0) + \
c_dag(do,0)*c(do,1) + c_dag(do,1)*c(do,0) ) + \
V2 * (c_dag(up,0)*c(up,2) + c_dag(up,2)*c(up,0) + \
c_dag(do,0)*c(do,2) + c_dag(do,2)*c(do,0) )
# ------------------------------------------------------------------
# -- Exact diagonalization
# Conversion from TRIQS to Pomerol notation for operator indices
# TRIQS: block_name, inner_index
# Pomerol: site_label, orbital_index, spin_name
index_converter = {
(up, 0): ('loc', 0, 'up'),
(do, 0): ('loc', 0, 'down'),
(up, 1): ('loc', 1, 'up'),
(do, 1): ('loc', 1, 'down'),
(up, 2): ('loc', 2, 'up'),
(do, 2): ('loc', 2, 'down'),
}
# -- Create Exact Diagonalization instance
ed = PomerolED(index_converter, verbose=True)
ed.diagonalize(d.H) # -- Diagonalize H
gf_struct = [[up, [0]], [do, [0]]]
# -- Single-particle Green's functions
G_iw = ed.G_iw(gf_struct, beta, n_iw=niw)
G_tau = ed.G_tau(gf_struct, beta, n_tau=ntau)
G_w = ed.G_w(gf_struct,
beta,
energy_window=(-2.5, 2.5),
n_w=100,
im_shift=0.01)
d.G_iw = G_iw['up']
d.G_tau = G_tau['up']
d.G_w = G_w['up']
# -- Particle-particle two-particle Matsubara frequency Green's function
opt = dict(block_order='AABB',
beta=beta,
gf_struct=gf_struct,
blocks=set([("up", "dn")]),
n_iw=niw,
n_inu=niw)
G2_iw = ed.G2_iw_inu_inup(channel='AllFermionic', **opt)
d.G2_iw = G2_iw['up', 'dn']
G2_iw_pp = ed.G2_iw_inu_inup(channel='PP', **opt)
d.G2_iw_pp = G2_iw_pp['up', 'dn']
G2_iw_ph = ed.G2_iw_inu_inup(channel='PH', **opt)
d.G2_iw_ph = G2_iw_ph['up', 'dn']
# ------------------------------------------------------------------
# -- Store to hdf5
filename = 'data_pomerol.h5'
with HDFArchive(filename, 'w') as res:
for key, value in d.__dict__.items():
res[key] = value