def make_calc(): # ------------------------------------------------------------------ # -- Hamiltonian p = ParameterCollection( beta = 0.5, U = 0.5, nw = 1, nwf = 15, V = 1.0, eps = 0.2, ) 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) ca0_up, cc0_up = c('1', 0), c_dag('1', 0) ca0_do, cc0_do = c('1', 1), c_dag('1', 1) docc = cc_up * ca_up * cc_do * ca_do nA = cc_up * ca_up + cc_do * ca_do hybridiz = p.V * (cc0_up * ca_up + cc_up * ca0_up + cc0_do * ca_do + cc_do * ca0_do) bath_lvl = p.eps * (cc0_up * ca0_up + cc0_do * ca0_do) p.H_int = p.U * docc p.H = -p.mu * nA + p.H_int + hybridiz + bath_lvl # ------------------------------------------------------------------ # -- 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'), ('1', 0) : ('loc', 1, 'up'), ('1', 1) : ('loc', 1, 'down'), } # -- Create Exact Diagonalization instance ed = PomerolED(index_converter, verbose=True) ed.diagonalize(p.H) # -- Diagonalize H p.gf_struct = [['0', [0, 1]]] # -- Single-particle Green's functions p.G_iw = ed.G_iw(p.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=p.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')] filename = 'data_pomerol.h5' with HDFArchive(filename,'w') as res: res['p'] = p import os os.system('tar czvf data_pomerol.tar.gz data_pomerol.h5') os.remove('data_pomerol.h5')
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