def make_calc(beta=2.0, nwf=8):
# ------------------------------------------------------------------
# -- Hubbard atom with two bath sites, Hamiltonian
p = ParameterCollection(
beta = beta,
U = 5.0,
nw = 1,
nwf = nwf,
nwf_gf = 2*nwf,
)
ana = analytic_hubbard_atom(**p.dict())
p.chi = np.sum(ana.chi_m.data) / p.beta**2
# ------------------------------------------------------------------
# -- Store to hdf5
filename = 'data_dynamic_beta%6.6f_nwf%i.h5' % (p.beta, p.nwf)
with HDFArchive(filename,'w') as res:
res['p'] = p
def make_calc():
# ------------------------------------------------------------------
# -- Hubbard atom with two bath sites, Hamiltonian
p = ParameterCollection(
beta=1.0,
U=5.0,
nw=1,
nwf=20,
)
p.nwf_gf = 4 * p.nwf
p.mu = 0.5 * p.U
# ------------------------------------------------------------------
ca_up, cc_up = c('0', 0), c_dag('0', 0)
ca_do, cc_do = c('0', 1), c_dag('0', 1)
docc = cc_up * ca_up * cc_do * ca_do
nA = cc_up * ca_up + cc_do * ca_do
p.H = -p.mu * nA + p.U * docc
# ------------------------------------------------------------------
# -- 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 = {
('0', 0): ('loc', 0, 'up'),
('0', 1): ('loc', 0, 'down'),
}
# -- Create Exact Diagonalization instance
ed = PomerolED(index_converter, verbose=True)
ed.diagonalize(p.H) # -- Diagonalize H
gf_struct = [['0', [0, 1]]]
# -- Single-particle Green's functions
p.G_iw = ed.G_iw(gf_struct, p.beta, n_iw=p.nwf_gf)['0']
# -- Particle-particle two-particle Matsubara frequency Green's function
opt = dict(beta=p.beta,
gf_struct=gf_struct,
blocks=set([("0", "0")]),
n_iw=p.nw,
n_inu=p.nwf)
p.G2_iw_ph = ed.G2_iw_inu_inup(channel='PH', **opt)[('0', '0')]
# ------------------------------------------------------------------
# -- Generalized susceptibility in magnetic PH channel
p.chi_m = Gf(mesh=p.G2_iw_ph.mesh, target_shape=[1, 1, 1, 1])
p.chi_m[0, 0, 0, 0] = p.G2_iw_ph[0, 0, 0, 0] - p.G2_iw_ph[0, 0, 1, 1]
p.chi0_m = chi0_from_gg2_PH(p.G_iw, p.chi_m)
p.label = r'Pomerol'
# ------------------------------------------------------------------
# -- Generalized susceptibility in PH channel
p.chi = chi_from_gg2_PH(p.G_iw, p.G2_iw_ph)
p.chi0 = chi0_from_gg2_PH(p.G_iw, p.G2_iw_ph)
p.gamma = inverse_PH(p.chi0) - inverse_PH(p.chi)
# ------------------------------------------------------------------
# -- Store to hdf5
filename = 'data_pomerol.h5'
with HDFArchive(filename, 'w') as res:
res['p'] = p