def optimize_alpha_and_delta(cls, data, C, U, max_time,
solver_data_package):
if mpi.is_master_node(): print "nested_mains.optimize_alpha_and_delta"
alphas = [0.5, 0.4, 0.6, 0.3,
0.7] #[0.3,0.4,0.45,0.48, 0.5, 0.52, 0.55,0.6,0.7]
deltas = [0.1, 0.5, 0.8]
signs = numpy.zeros((len(alphas), len(deltas)))
breaker = False
for alpha in alphas:
for delta in deltas:
if mpi.is_master_node():
print "trying: alpha: %s delta: %s" % (alpha, delta)
signs[alphas.index(alpha),
deltas.index(delta)] = sign = solvers.ctint.run(
data,
C,
U,
symmetrize_quantities=False,
alpha=alpha,
delta=delta,
n_cycles=1000000,
max_time=max_time,
solver_data_package=solver_data_package,
only_sign=True)
if mpi.is_master_node():
print "%s >>>> (alpha: %s, delta: %s): sign=%s" % (
C, alpha, delta, sign)
if sign > 0.8:
breaker = True
break
if breaker: break
ai, di = numpy.unravel_index(numpy.argmax(signs),
(len(alphas), len(deltas)))
max_sign = numpy.amax(signs)
return alphas[ai], deltas[di], max_sign
def temporal_FT_single_core(Qktau,
beta,
ntau,
n_iw,
nk,
statistic='Fermion',
use_IBZ_symmetry=True):
if mpi.is_master_node(): print "temporal_FT_single core"
if statistic == 'Fermion':
nw = 2 * n_iw
elif statistic == 'Boson':
nw = 2 * n_iw - 1
else:
if mpi.is_master_node():
print "statistic not implemented"
quit()
Qkw = numpy.zeros((nw, nk, nk), dtype=numpy.complex_)
if use_IBZ_symmetry: max_kxi = nk / 2 + 1
else: max_kxi = nk
for kxi in range(max_kxi):
if use_IBZ_symmetry: max_kyi = nk / 2 + 1
else: max_kyi = nk
numpy.transpose(Qkw[:,kxi,:])[0:max_kyi,:] = [f( deepcopy(Qktau[:,kxi,kyi]), beta, ntau, n_iw, statistic )\
for kyi in range(max_kyi)]
if use_IBZ_symmetry:
for wi in range(nw):
IBZ.copy_by_weak_symmetry(Qkw[wi, :, :], nk)
return Qkw
def full_fill_Gweiss_iw_from_Gijw_and_Sigma_imp_iw(Gweiss_iw,Gijw,Sigma_imp_iw, mapping = lambda C,i,j: [0,0]):
if mpi.is_master_node(): print "full_fill_Gweiss_iw_from_Gijw_and_Sigma_imp_iw"
assert 'up' in Gijw.keys(), "this assumes there is only one block in lattice functions. should be generalized for magnetized calculations"
block_names = [name for name,g in Gweiss_iw]
for C in block_names:
blockwise_fill_Gweiss_iw_from_Gijw_and_Sigma_imp_iw(Gweiss_iw[C],Gijw['up'],Sigma_imp_iw[C], mapping= lambda i,j: mapping(C,i,j) )
if mpi.is_master_node(): print "done!"
def mpi_parallel_get_G_loc(solver_data_package, dt):
if mpi.is_master_node():
print '[ master node ] [ master_rank', dt.master_rank, '] about to broadcast get_G_loc_parameters...'
dt.G_IaJb_loc_iw << 0.0
solver_data_package['tag'] = 'get_G_loc'
solver_data_package['get_G_loc_parameters'] = {}
solver_data_package['get_G_loc_parameters'][
'G_IaJb_loc_iw'] = dt.G_IaJb_loc_iw
solver_data_package = mpi.bcast(solver_data_package)
G_IaJb_loc_iw = solver_data_package['get_G_loc_parameters'][
'G_IaJb_loc_iw']
if not (dt.master_rank is None):
print "[ master_rank", dt.master_rank, "]: about to do get_G_loc"
half_niw, nk, nk, nIa, nJb = numpy.shape(dt.G_IaJb_k_iw)
G_IaJb_loc_iw.data[dt.iwis_per_master[0]:dt.iwis_per_master[-1] +
1, :, :] = numpy.sum(dt.G_IaJb_k_iw,
axis=(1, 2)) / nk**2
#print "[rank ", mpi.rank,"[ master_rank",dt.master_rank,"]: about to reduce G_IaJb_loc_iw"
G_IaJb_loc_iw = mpi.all_reduce(None, G_IaJb_loc_iw, None)
if not (dt.master_rank is None):
print "[ master_rank", dt.master_rank, "]: done doing get_G_loc"
if mpi.is_master_node():
dt.G_IaJb_loc_iw << G_IaJb_loc_iw
fit_fermionic_gf_tail(dt.G_IaJb_loc_iw,
starting_iw=14.0,
no_loc=False,
overwrite_tail=True,
max_order=5)
dt.G_IaJb_loc_tau << InverseFourier(dt.G_IaJb_loc_iw)
del solver_data_package['get_G_loc_parameters']
print '[ master node ] [ master_rank', dt.master_rank, '] done doing get_G_loc'
def check_and_fix(self, data, finalize = True, keep_P_negative = True):
#safe_values = self.get_safe_values(data.Jq, data.bosonic_struct, data.n_q, data.n_q)
safe_values = {}
for A in data.bosonic_struct.keys():
safe_values[A] = 1.0/numpy.amin(data.Jq[A])
if mpi.is_master_node(): print "edmft.cautionary: safe_values: ", safe_values
#print "[Node",mpi.rank,"]","edmft.cautionary: actual safe values: (0,1) = ", 1.0/numpy.amin(data.Jq['0']),1.0/numpy.amin(data.Jq['1'])
#operates directly on data.P_loc_iw as this is the one that will be used in chiqnu calculation
clipped = False
prefactor = 1.0 - self.ms0 / (self.clip_counter**self.ccpower + 1.0)
for A in data.bosonic_struct.keys():
for i in range(data.nnu):
if keep_P_negative:
if (data.P_loc_iw[A].data[i,0,0].real > 0):
data.P_loc_iw[A].data[i,0,0] = 0.0
#clipped = True
if (data.P_loc_iw[A].data[i,0,0].real < safe_values[A]) and (safe_values[A]<0.0):
data.P_loc_iw[A].data[i,0,0] = prefactor*safe_values[A] + 1j*data.P_loc_iw[A].data[i,0,0].imag
clipped = True
if mpi.is_master_node(): print "edmft.cautionary: clipping P_loc in block ",A
if clipped and finalize:
self.clip_counter += 1
else:
self.clip_counter = self.clip_counter/self.ccrelax
return clipped
def mpi_parallel_get_G(solver_data_package, dt):
if mpi.is_master_node():
print 'master node about to broadcast get_G_parameters...'
solver_data_package['tag'] = 'get_G'
solver_data_package['get_G_parameters'] = {}
solver_data_package['get_G_parameters'][
'Sigma_IaJb_imp_iw'] = dt.Sigma_IaJb_imp_iw
solver_data_package['get_G_parameters']['H0_k'] = dt.H0_k
print "master node sending solver_data_package: ", solver_data_package.keys(
)
solver_data_package = mpi.bcast(solver_data_package)
if not (dt.master_rank is None):
print "[ master_rank", dt.master_rank, "]: received solver_data_package: ", solver_data_package.keys(
)
print "[ master_rank", dt.master_rank, "]: about to do get_G"
for iwii, iwi in enumerate(dt.iwis_per_master):
dt.Sigma_imp_data[iwii, :, :] = solver_data_package[
'get_G_parameters']['Sigma_IaJb_imp_iw'].data[iwi, :, :]
H0_k = solver_data_package['get_G_parameters']['H0_k']
parallel_get_Nambu_G_for_cellular(numpy.array(dt.iws_per_master), H0_k,
dt.Sigma_imp_data, dt.G_IaJb_k_iw)
print "[ master_rank", dt.master_rank, "]: done doing get_G"
if mpi.is_master_node():
del solver_data_package['get_G_parameters']
def change_beta(self, beta_new, n_iw_new=None, finalize=True):
if mpi.is_master_node(): print ">>>>>>>> CHANGING BETA!!!!"
if n_iw_new is None: n_iw_new = self.n_iw
nw_new = n_iw_new * 2
#---lattice stugff gfs
for key in self.non_local_fermionic_gfs:
for U in self.fermionic_struct.keys():
try:
if mpi.is_master_node():
print " doing: ", key, "[", U, "]", " keys: ", vars(
self)[key].keys()
if not (U in vars(self)[key].keys()):
if mpi.is_master_node():
print "WARNING: skipping block", U
continue
except:
print "WARNING: could not change temperature for ", key
continue
g = numpy.zeros((nw_new, self.n_k, self.n_k),
dtype=numpy.complex_)
for kxi in range(self.n_k):
for kyi in range(self.n_k):
mats_freq.change_temperature(
vars(self)[key][U][:, kxi, kyi], g[:, kxi, kyi],
self.ws, ws_new)
vars(self)[key][U] = copy.deepcopy(g)
self.nw = nw_new
self.ws = copy.deepcopy(ws_new)
self.iws = [1j * w for w in self.ws]
if finalize:
self.beta = beta_new
self.n_iw = n_iw_new
self.ntau = ntau_new
def blockwise_get_Wqnu_from_Jq_and_Pqnu(Jq,Pqnu): if mpi.is_master_node(): print "blockwise_get_Wqnu_from_Jq_and_Pqnu...", Wqnu = -Pqnu[:,:,:] Wqnu[:,:,:] += 1.0/Jq[:,:] Wqnu **= -1.0 if mpi.is_master_node(): print "done!" return Wqnu
def temporal_FT(Qktau, beta, ntau, n_iw, nk, statistic='Fermion', use_IBZ_symmetry = True, N_cores=1):
if N_cores==1: return temporal_FT_single_core(Qktau, beta, ntau, n_iw, nk, statistic, use_IBZ_symmetry)
if mpi.is_master_node(): print "temporal_FT, N_cores: ",N_cores
if statistic=='Fermion':
nw = 2*n_iw
elif statistic=='Boson':
nw = 2*n_iw-1
else:
if mpi.is_master_node():
print "statistic not implemented"
quit()
Qkw = numpy.zeros((nw,nk,nk), dtype=numpy.complex_)
if use_IBZ_symmetry: max_kxi = nk/2+1
else: max_kxi = nk
pool = Pool(processes=N_cores) # start worker processes
for kxi in range(max_kxi):
if use_IBZ_symmetry: max_kyi = nk/2+1
else: max_kyi = nk
numpy.transpose(Qkw[:,kxi,:])[0:max_kyi,:] = pool.map(f_,
[( deepcopy(Qktau[:,kxi,kyi]),
beta, ntau, n_iw, statistic
)\
for kyi in range(max_kyi)])
pool.close()
if use_IBZ_symmetry:
for wi in range(nw):
IBZ.copy_by_weak_symmetry(Qkw[wi,:,:], nk)
return Qkw
def flexible_Gweiss_iw_from_Gweiss_iw_Gijw_and_G_imp_iw(Gweiss_iw, Gijw, G_imp_iw, mapping = lambda C,i,j: [0,0],
sign=1, sign_up_to=-1):
if mpi.is_master_node(): print "flexible_Gweiss_iw_from_Gweiss_iw_Gijw_and_G_imp_iw"
assert 'up' in Gijw.keys(), "this assumes there is only one block in lattice functions. should be generalized for magnetized calculations"
block_names = [name for name,g in Gweiss_iw]
for C in block_names:
blockwise_flexible_Gweiss_iw_from_Gweiss_iw_Gijw_and_G_imp_iw(
Gweiss_iw[C],Gijw['up'],G_imp_iw[C], mapping= lambda i,j: mapping(C,i,j), sign=sign, sign_up_to=sign_up_to )
if mpi.is_master_node(): print "done!"
def blockwise_get_Gkw_from_iws_mu_epsiolonk_and_Sigmakw(iws,mu,epsilonk,Sigmakw): if mpi.is_master_node(): print "blockwise_get_Gkw_from_iws_mu_epsiolonk_and_Sigmakw...", Gkw = -Sigmakw[:,:,:] numpy.transpose(Gkw)[:] += iws[:] Gkw[:,:,:] += mu Gkw[:,:,:] -= epsilonk[:,:] Gkw **= -1.0 if mpi.is_master_node(): print "done!" return Gkw
def convert_gf(self,G,G_struct,ish=0,show_warnings=True,**kwargs):
""" Convert BlockGf from its structure to this structure.
.. warning::
Elements that are zero in the new structure due to
the new block structure will be just ignored, thus
approximated to zero.
Parameters
----------
G : BlockGf
the Gf that should be converted
G_struct : GfStructure
the structure of that G
ish : int
shell index
show_warnings : bool or float
whether to show warnings when elements of the Green's
function get thrown away
if float, set the threshold for the magnitude of an element
about to be thrown away to trigger a warning
(default: 1.e-10)
**kwargs :
options passed to the constructor for the new Gf
"""
warning_threshold = 1.e-10
if isinstance(show_warnings, float):
warning_threshold = show_warnings
show_warnings = True
G_new = self.create_gf(ish=ish,**kwargs)
for block in G_struct.gf_struct_solver[ish].keys():
for i1 in G_struct.gf_struct_solver[ish][block]:
for i2 in G_struct.gf_struct_solver[ish][block]:
i1_sumk = G_struct.solver_to_sumk[ish][(block,i1)]
i2_sumk = G_struct.solver_to_sumk[ish][(block,i2)]
i1_sol = self.sumk_to_solver[ish][i1_sumk]
i2_sol = self.sumk_to_solver[ish][i2_sumk]
if i1_sol[0] is None or i2_sol[0] is None:
if show_warnings:
if mpi.is_master_node():
warn(('Element {},{} of block {} of G is not present '+
'in the new structure').format(i1,i2,block))
continue
if i1_sol[0]!=i2_sol[0]:
if show_warnings and np.max(np.abs(G[block][i1,i2].data)) > warning_threshold:
if mpi.is_master_node():
warn(('Element {},{} of block {} of G is approximated '+
'to zero to match the new structure. Max abs value: {}').format(
i1,i2,block,np.max(np.abs(G[block][i1,i2].data))))
continue
G_new[i1_sol[0]][i1_sol[1],i2_sol[1]] = \
G[block][i1,i2]
return G_new
def triangular_full_fill_Sigmaijkw_periodized(Sigmaijkw, Sigma_imp_iw, ks):
if mpi.is_master_node(): print "triangular_full_fill_Sigmaijkw_periodized"
assert len(Sigmaijkw.keys())==1, "must be only one block in Sigmaijkw"
impkeys = [name for name,g in Sigma_imp_iw]
assert len(impkeys)==1, "must be only one block in Sigma_imp_iw"
impkey = impkeys[0]
numpy.transpose(Sigmaijkw[Sigmaijkw.keys()[0]])[:,:,:] = numpy.transpose(Sigma_imp_iw[impkey].data)[:,:,:]
Nc = numpy.shape(Sigmaijkw[Sigmaijkw.keys()[0]])[1]
if mpi.is_master_node(): print "Nc =",Nc
if Nc==2:
s = Sigma_imp_iw[impkey].data[:,0,1]
z = deepcopy(s)
z[:] = 0
for kxi, kx in enumerate(ks):
for kyi, ky in enumerate(ks):
skAB = s*(exp(1j*(ky-kx))+exp(-1j*kx)+exp(1j*ky))
skBA = numpy.conj(skAB)
skAA = s*cos(ky)
skBB = skAA
B = [[skAA, skAB],
[skBA, skBB]]
B = numpy.array(B)
numpy.transpose(Sigmaijkw[Sigmaijkw.keys()[0]])[kyi,kxi,:,:,:] += B
elif Nc==4:
ipss = triangular_identical_pair_sets(Lx,Ly)
s = (4*Sigma_imp_iw[impkey].data[:,0,1]+Sigma_imp_iw[impkey].data[:,1,2])/5.0
sp = Sigma_imp_iw[impkey].data[:,0,3]
z = deepcopy(s)
z[:] = 0
for kxi, kx in enumerate(ks):
for kyi, ky in enumerate(ks):
skx = s*exp(1j*kx)
sky = s*exp(1j*ky)
cskx = s*exp(-1j*kx)
csky = s*exp(-1j*ky)
B = [[z, skx, sky, z ],
[cskx, z, z, sky],
[csky, z, z, skx],
[z, csky, cskx, z ]]
spkAD = sp*numpy.conj( exp(-1j*kx)+exp(-1j*ky) + exp(-1j*(kx+ky)) )
spkDA = sp*( exp(-1j*kx)+exp(-1j*ky) + exp(-1j*(kx+ky)) )
skBC = s*numpy.conj( exp(1j*kx)+exp(-1j*ky) + exp(1j*(kx-ky)) )
skCB = s*( exp(1j*kx)+exp(-1j*ky) + exp(1j*(kx-ky)) )
C = [[z, z, z, spkAD ],
[z, z, skBC, z ],
[z, skCB, z, z ],
[spkDA, z, z, z ]]
BC = numpy.array(B)+numpy.array(C)
numpy.transpose(Sigmaijkw[Sigmaijkw.keys()[0]])[kyi,kxi,:,:,:] += BC
def selfenergy(data, frozen_boson):
if mpi.is_master_node():
print "selfenergy: frozen_bozon: ",frozen_boson
data.get_Sigma_loc_from_local_bubble()
if not frozen_boson: data.get_P_loc_from_local_bubble()
data.get_Sigmakw()
data.get_Xkw() #if using optimized scheme make sure this is the order of calls (Sigmakw, Xkw then Pqnu)
if not frozen_boson: data.get_Pqnu()
if mpi.is_master_node():
print "done with selfenergy"
def monitor(self):
try:
self.values.append(copy.deepcopy(self.mq()))
except:
if mpi.is_master_node(): print "monitor: ",h5key," cound not read the value. appending nan..."
self.values.append(float('nan'))
if mpi.is_master_node() and (not (self.archive_name is None)):
A = HDFArchive(self.archive_name)
A[self.h5key] = self.values
del A
print "monitor: ",self.h5key," : ", self.values[-1]
def run(solver,
U,
G0_IaJb_iw,
n_cycles=20000,
max_time=5 * 60,
solver_data_package=None,
only_sign=False):
if solver_data_package is None: solver_data_package = {}
solver_data_package['solve_parameters'] = {}
solver_data_package['solve_parameters']['U'] = U
solver_data_package['solve_parameters']['max_time'] = max_time
solver_data_package['solve_parameters']["random_name"] = ""
solver_data_package['solve_parameters']["length_cycle"] = 50
solver_data_package['solve_parameters']["n_warmup_cycles"] = 50 #0
solver_data_package['solve_parameters']["n_cycles"] = 100000000
solver_data_package['solve_parameters']["measure_G_l"] = True
solver_data_package['solve_parameters']["move_double"] = True
solver_data_package['solve_parameters']["perform_tail_fit"] = True
solver_data_package['solve_parameters']["fit_max_moment"] = 2
print solver_data_package['solve_parameters']
solver_data_package['G0_IaJb_iw'] = G0_IaJb_iw
solver_data_package['tag'] = 'run'
if mpi.size > 1:
if mpi.is_master_node():
print "broadcasting solver_data_package!!"
solver_data_package = mpi.bcast(solver_data_package)
if mpi.is_master_node(): print "about to run "
dct = deepcopy(solver_data_package['solve_parameters'])
del dct['U']
get_K_container, get_gf_struct, get_h_int, convert_to_K_space, convert_to_IJ_space = Kspace_plaquette(
G0_IaJb_iw)
convert_to_K_space(solver.G0_iw, G0_IaJb_iw)
h_int = get_h_int(U)
try:
solver.solve(h_int=h_int, **dct)
Sigma_IaJb_iw = G0_IaJb_iw.copy()
convert_to_IJ_space(Sigma_IaJb_iw, solver.Sigma_iw)
return Sigma_IaJb_iw
except Exception as e:
A = HDFArchive('black_box', 'w')
A['solver'] = solver
del A
raise e
if mpi.is_master_node():
print "average sign: ", solver.average_sign
def monitor(self):
try:
self.values.append(copy.deepcopy(self.mq()))
except:
if mpi.is_master_node():
print "monitor: ", h5key, " cound not read the value. appending nan..."
self.values.append(float('nan'))
if mpi.is_master_node() and (not (self.archive_name is None)):
A = HDFArchive(self.archive_name)
A[self.h5key] = self.values
del A
print "monitor: ", self.h5key, " : ", self.values[-1]
def selfenergy(data, frozen_boson):
if mpi.is_master_node():
print "selfenergy: frozen_bozon: ",frozen_boson
data.Sigma_loc_iw << data.Sigma_imp_iw
#for U in data.fermionic_struct.keys():
#fit_and_remove_constant_tail(data.Sigma_loc_iw[U], max_order=3) #Sigma_loc doesn't contain Hartree shift
data.P_loc_iw << data.P_imp_iw
data.get_Sigmakw()
data.get_Xkw() #if using optimized scheme make sure this is the order of calls (Sigmakw, Xkw then Pqnu)
if not frozen_boson: data.get_Pqnu()
if mpi.is_master_node():
print "done with selfenergy"
def __init__(self, beta, gf_struct, n_iw, spin_orbit=False, verbose=True):
self.beta = beta
self.gf_struct = gf_struct
self.n_iw = n_iw
self.spin_orbit = spin_orbit
self.verbose = verbose
if self.verbose and mpi.is_master_node():
print "\n*** Hubbard I solver using Pomerol library"
print "*** gf_struct =", gf_struct
print "*** n_iw =", n_iw
# get spin_name and orb_names from gf_struct
self.__analyze_gf_struct(gf_struct)
if self.verbose and mpi.is_master_node():
print "*** spin_names =", self.spin_names
print "*** orb_names =", self.orb_names
# check spin_names
for sn in self.spin_names:
if not spin_orbit:
assert sn in ('down', 'dn', 'up'
) # become either 'down' or 'up'
if spin_orbit:
assert sn in ('down', 'dn', 'ud') # all become 'down'
# Conversion from TRIQS to Pomerol notation for operator indices
# TRIQS: ('dn', '-2') --> Pomerol: ('atom', 0, 'down')
# NOTE: When spin_orbit is true, only spin 'down' is used.
mkind = get_mkind(True, None)
index_converter = {
mkind(sn, bn):
("atom", bi, "down" if sn == "dn" or sn == "ud" else sn)
for sn, (bi,
bn) in product(self.spin_names, enumerate(self.orb_names))
}
self.__ed = PomerolED(index_converter, verbose, spin_orbit)
# init G_iw
glist = lambda: [
GfImFreq(indices=self.orb_names, beta=beta, n_points=n_iw)
for block, inner in gf_struct.items()
]
self.G_iw = BlockGf(name_list=self.spin_names,
block_list=glist(),
make_copies=False)
self.G_iw.zero()
self.G0_iw = self.G_iw.copy()
self.Sigma_iw = self.G_iw.copy()
def impurity(data,
U,
symmetrize_quantities=True,
alpha=0.5,
delta=0.1,
automatic_alpha_and_delta=False,
n_cycles=20000,
max_times={'1x1': 5 * 60},
solver_data_package=None,
Cs=[],
bosonic_measures=False,
static_int_only=False):
if mpi.is_master_node():
print "nested_mains.impurity. max_times", max_times
data.Sigma_imp_iw << 0
for C in (data.impurity_struct.keys() if Cs == [] else Cs):
solver_struct = {
'up': data.impurity_struct[C],
'dn': data.impurity_struct[C]
}
for key in solver_struct.keys():
data.solvers[C].G0_iw[key] << data.Gweiss_iw[C]
if not hasattr(data, "Uweiss_dyn_iw") or static_int_only:
data.solvers[C].D0_iw << 0.0
data.solvers[C].Jperp_iw << 0.0
else:
nested_edmft_mains.prepare_D0_iw(data, C)
nested_edmft_mains.prepare_Jperp_iw(data, C)
if automatic_alpha_and_delta:
if mpi.is_master_node():
print "about to optimize alpha and delta for impurity", C
shorttime = min(600, max(30, int(max_times[C] / 100)))
if mpi.is_master_node():
print "time per alpha,delta", shorttime
alpha, delta, max_sign = nested_mains.optimize_alpha_and_delta(
data, C, U, shorttime, solver_data_package)
if mpi.is_master_node():
print "%s >>>> best (alpha=%s,delta=%s): max_sign=%s" % (
C, alpha, delta, max_sign)
if mpi.is_master_node():
print "nested_mains.impurity: launching impurity", C
solvers.ctint.run(data,
C,
U,
symmetrize_quantities,
alpha,
delta,
n_cycles,
max_times[C],
solver_data_package,
bosonic_measures=bosonic_measures)
def solve_lattice_bse_e_k_sigma_w(mu,
e_k,
sigma_w,
gamma_wnn,
tail_corr_nwf=-1):
kmesh = e_k.mesh
fmesh_huge = sigma_w.mesh
bmesh = gamma_wnn.mesh.components[0]
fmesh = gamma_wnn.mesh.components[1]
nk = len(kmesh)
nw = (len(bmesh) + 1) / 2
nwf = len(fmesh) / 2
nwf_sigma = len(fmesh_huge) / 2
if mpi.is_master_node():
print tprf_banner(), "\n"
print 'Lattcie BSE with local vertex approximation.\n'
print 'nk =', nk
print 'nw =', nw
print 'nwf =', nwf
print 'nwf_sigma =', nwf_sigma
print 'nwf_chi0_tail =', tail_corr_nwf
print
# -- Lattice BSE calc with built in trace using g_wk
from triqs_tprf.lattice import chiq_sum_nu_from_e_k_sigma_w_and_gamma_PH
chi_kw = chiq_sum_nu_from_e_k_sigma_w_and_gamma_PH(
mu, e_k, sigma_w, gamma_wnn, tail_corr_nwf=tail_corr_nwf)
return chi_kw
def SIAM(U, e_f, V, D, beta, filename="qmc_results.h5"):
Delta = V**2 * Flat(D)
N_MC = 1e5
l_max = 10
independent_samples = 16
for l in range(l_max + 1):
for i in range(independent_samples):
S = Solver(beta=beta, gf_struct={'up': [0], 'down': [0]})
# Initialize the non-interacting Green's function S.G0_iw
for name, g0 in S.G0_iw:
g0 << inverse(iOmega_n - e_f - Delta)
# Run the solver. The results will be in S.G_tau, S.G_iw and S.G_l
S.solve(
h_int=U * n('up', 0) * n('down', 0), # Local Hamiltonian
n_cycles=int(N_MC / 2**l), # Number of QMC cycles
length_cycle=2**l, # Length of one cycle
n_warmup_cycles=int(N_MC / 2**l / 100), # Warmup cycles
measure_g_tau=False, # Don't measure G_tau
measure_g_l=False, # Don't measure G_l
perform_post_proc=False, # Don't measure G_iw
use_norm_as_weight=
True, # Necessary option for the measurement of the density matrix
measure_density_matrix=
True, # Measure reduced impurity density matrix
random_seed=i * 8521 + l * 14187 +
mpi.rank * 7472) # Random seed, very important!
# Save the results in an HDF5 file (only on the master node)
if mpi.is_master_node():
with HDFArchive(filename) as Results:
Results["rho_l{}_i{}".format(l, i)] = S.density_matrix
def f(G1,G2) :
#print abs(G1.data - G2.data)
dS = max(abs(G1.data - G2.data).flatten())
aS = max(abs(G1.data).flatten())
if mpi.is_master_node():
print " Distances:", dS, " vs ", aS * dist
return dS <= aS*dist
def lattice(data, funcG, funcW, n): #the only option - we need Gkw and Wqnu for self energy in the next iteration
#data.get_Gkw(funcG) #gets Gkw from G0 and Sigma
def func(var, data):
mu = var[0]
dt = data[0]
#print "func call! mu: ", mu, " n: ",dt.ns['up']
n= data[1]
dt.mus['up'] = mu
dt.mus['down'] = dt.mus['up']
dt.get_Gkw_direct(funcG) #gets Gkw from w, mu, epsilon and Sigma and X
dt.get_G_loc() #gets G_loc from Gkw
dt.get_n_from_G_loc()
#print "funcvalue: ",-abs(n - dt.ns['up'])
return 1.0-abs(n - dt.ns['up'])
if not MASTER_SLAVE_ARCHITECTURE: mpi.barrier()
varbest, funcvalue, iterations = amoeba(var=[data.mus['up']],
scale=[0.01],
func=func,
data = [data, n],
itmax=30,
ftolerance=1e-2,
xtolerance=1e-2)
if mpi.is_master_node():
print "mu best: ", varbest
print "-abs(diff n - data.n): ", funcvalue
print "iterations used: ", iterations
data.get_Gtildekw() #gets Gkw-G_loc
data.get_Wqnu_from_func(funcW) #gets Wqnu from P and J
data.get_W_loc() #gets W_loc from Wqnu
data.get_Wtildeqnu() #gets Wqnu-W_loc,
def initialize_solver(
Q_IaJb_iw_template,
solver_data_package=None,
ntau=100000,
):
if solver_data_package is None: solver_data_package = {}
niw = len(Q_IaJb_iw_template.data[:, 0, 0]) / 2
beta = Q_IaJb_iw_template.beta
get_K_container, get_gf_struct, get_h_int, convert_to_K_space, convert_to_IJ_space = Kspace_plaquette(
Q_IaJb_iw_template)
gf_struct = get_gf_struct()
assert ntau > 2 * niw, "solvers.ctint.initialize_solvers: ERROR! ntau too small!!"
solver_data_package['constructor_parameters'] = {}
solver_data_package['constructor_parameters']['beta'] = beta
solver_data_package['constructor_parameters']['n_iw'] = niw
solver_data_package['constructor_parameters']['n_tau'] = ntau
solver_data_package['constructor_parameters'][
'gf_struct'] = gf_struct
solver_data_package['tag'] = 'construct'
if mpi.is_master_node():
print "solver_data_package:", solver_data_package
if mpi.size > 1:
solver_data_package = mpi.bcast(solver_data_package)
return CthybSolver(**solver_data_package['constructor_parameters'])
def print_block_sym(SK, shell_multiplicity):
# Summary of block structure finder and determination of shell_multiplicity
shell_multiplicity = [0 for icrsh in range(SK.n_inequiv_shells)]
if mpi.is_master_node():
print "\n number of ineq. correlated shells: %d" % (
SK.n_inequiv_shells)
# correlated shells and their structure
print "\n block structure summary"
for icrsh in range(SK.n_inequiv_shells):
shlst = []
for ish in range(SK.n_corr_shells):
if SK.corr_to_inequiv[ish] == icrsh: shlst.append(ish)
shell_multiplicity[icrsh] = len(shlst)
print " -- Shell type #%3d : " % icrsh + format(shlst)
print " | shell multiplicity " + str(shell_multiplicity[icrsh])
print " | block struct. : " + format(SK.gf_struct_solver[icrsh])
print " | deg. orbitals : " + format(SK.deg_shells[icrsh])
print "\n rotation matrices "
# rotation matrices
for icrsh in range(SK.n_corr_shells):
n_orb = SK.corr_shells[icrsh]['dim']
print 'rot_mat[%2d] ' % (icrsh) + 'real part'.center(
9 * n_orb) + ' ' + 'imaginary part'.center(9 * n_orb)
rot = np.matrix(SK.rot_mat[icrsh])
for irow in range(n_orb):
fmt = '{:9.5f}' * n_orb
row = np.real(rot[irow, :]).tolist()[0] + np.imag(
rot[irow, :]).tolist()[0]
print(' ' + fmt + ' ' + fmt).format(*row)
print '\n'
def repack(self):
"""
Calls the h5repack routine in order to reduce the file size of the hdf5 archive.
Note
----
Should only be used before the first invokation of HDFArchive in the program,
otherwise the hdf5 linking will be broken.
"""
import subprocess
if not (mpi.is_master_node()):
return
mpi.report("Repacking the file %s" % self.hdf_file)
retcode = subprocess.call([
hdf5_command_path + "/h5repack",
"-i%s" % self.hdf_file, "-otemphgfrt.h5"
])
if retcode != 0:
mpi.report("h5repack failed!")
else:
subprocess.call(["mv", "-f", "temphgfrt.h5", "%s" % self.hdf_file])
def SIAM(U, e_f, V, D, beta, filename="qmc_results.h5"):
# Create hybridization function
Delta = V**2 * Flat(D)
# Construct the impurity solver with the inverse temperature
# and the structure of the Green's functions
S = Solver(beta=beta, gf_struct={'up': [0], 'down': [0]}, n_l=50)
# Initialize the non-interacting Green's function S.G0_iw
for name, g0 in S.G0_iw:
g0 << inverse(iOmega_n - e_f - Delta)
# Run the solver. The results will be in S.G_tau, S.G_iw and S.G_l
S.solve(
h_int=U * n('up', 0) * n('down', 0), # Local Hamiltonian
n_cycles=2000000, # Number of QMC cycles
length_cycle=50, # Length of one cycle
n_warmup_cycles=20000, # Warmup cycles
measure_g_l=
True, # Measure G_l (representation of G in terms of Legendre polynomials)
use_norm_as_weight=
True, # Necessary option for the measurement of the density matrix
measure_density_matrix=True, # Measure reduced impurity density matrix
measure_pert_order=True) # Measure histogram of k
# Save the results in an HDF5 file (only on the master node)
if mpi.is_master_node():
with HDFArchive(filename, 'w') as Results:
Results["G_tau"] = S.G_tau
Results["G_iw"] = S.G_iw
Results["G_l"] = S.G_l
Results["rho"] = S.density_matrix
Results["k_histogram"] = S.perturbation_order_total
Results["average_sign"] = S.average_sign
def f(G1, G2):
#print abs(G1.data - G2.data)
dS = max(abs(G1.data - G2.data).flatten())
aS = max(abs(G1.data).flatten())
if mpi.is_master_node():
print " Distances:", dS, " vs ", aS * dist
return dS <= aS * dist
def full_fill_Sigmaijkw_periodized(Sigmaijkw, Sigma_imp_iw, ks):
if mpi.is_master_node(): print "full_fill_Sigmaijkw_periodized"
assert len(Sigmaijkw.keys())==1, "must be only one block in Sigmaijkw"
impkeys = [name for name,g in Sigma_imp_iw]
assert len(impkeys)==1, "must be only one block in Sigma_imp_iw"
impkey = impkeys[0]
numpy.transpose(Sigmaijkw[Sigmaijkw.keys()[0]])[:,:,:] = numpy.transpose(Sigma_imp_iw[impkey].data)[:,:,:]
s = Sigma_imp_iw[impkey].data[:,0,1]
sp = Sigma_imp_iw[impkey].data[:,0,3]
z = deepcopy(s)
z[:] = 0
for kxi, kx in enumerate(ks):
for kyi, ky in enumerate(ks):
skx = s*exp(1j*kx)
sky = s*exp(1j*ky)
cskx = s*exp(-1j*kx)
csky = s*exp(-1j*ky)
B = [[z, skx, sky, z ],
[cskx, z, z, sky],
[csky, z, z, skx],
[z, csky, cskx, z ]]
spkAD = sp*numpy.conj( exp(-1j*kx)+exp(-1j*ky) + exp(-1j*(kx+ky)) )
spkBC = sp*numpy.conj( exp(1j*kx)+exp(-1j*ky) + exp(1j*(kx-ky)) )
spkDA = sp*( exp(-1j*kx)+exp(-1j*ky) + exp(-1j*(kx+ky)) )
spkCB = sp*( exp(1j*kx)+exp(-1j*ky) + exp(1j*(kx-ky)) )
C = [[z, z, z, spkAD ],
[z, z, spkBC, z ],
[z, spkCB, z, z ],
[spkDA, z, z, z ]]
BC = numpy.array(B)+numpy.array(C)
numpy.transpose(Sigmaijkw[Sigmaijkw.keys()[0]])[kyi,kxi,:,:,:] += BC
def full_fill_Gweiss_iw(Gweiss_iw, G_ij_iw, Sigma_imp_iw):
if mpi.is_master_node(): print "full_fill_Gweiss_iw"
for name,g in Gweiss_iw:
nw = len(g.data[:,0,0])
for wi in range(nw):
g.data[wi,:,:] = inv( inv(G_ij_iw[name].data[wi,:,:]) + Sigma_imp_iw[name].data[wi,:,:] )
fit_fermionic_gf_tail(g)
def P(fermionic_struct,
bosonic_struct,
P,
G,
Lambda,
func,
su2_symmetry,
G2=None,
p={
'0': 1.0,
'1': 1.0
}):
if G2 is None: G2 = G
for A in bosonic_struct.keys():
if not (A in p.keys()):
if mpi.is_master_node():
print "P WARNING: skipping block ", A
continue
P[A].fill(0.0)
for U in fermionic_struct.keys():
if su2_symmetry and (U != 'up'): continue
for V in fermionic_struct.keys():
if (U != V and A != '+-') or ((U == V) and
(A == '+-')):
continue
P[A] += p[A] * func(
G1=partial(G, key=V),
G2=partial(G2, key=U),
Lambda=lambda wi1, wi2: Lambda(A, wi2, wi1))
if su2_symmetry: P[A] *= 2.0
def temporal_inverse_FT(Qkw,
beta,
ntau,
n_iw,
nk,
statistic='Fermion',
use_IBZ_symmetry=True,
fit_tail=False,
N_cores=1):
if N_cores == 1:
return temporal_inverse_FT_single_core(Qkw, beta, ntau, n_iw, nk,
statistic, use_IBZ_symmetry,
fit_tail)
if mpi.is_master_node(): print "temporal_inverse_FT, N_cores: ", N_cores
Qktau = numpy.zeros((ntau, nk, nk), dtype=numpy.complex_)
if use_IBZ_symmetry: max_kxi = nk / 2 + 1
else: max_kxi = nk
pool = Pool(processes=N_cores) # start worker processes
for kxi in range(max_kxi):
if use_IBZ_symmetry: max_kyi = nk / 2 + 1
else: max_kyi = nk
numpy.transpose(Qktau[:,kxi,:])[0:max_kyi,:] = pool.map(invf_,
[( Qkw[:,kxi,kyi],
beta, ntau, n_iw, statistic, fit_tail
)\
for kyi in range(max_kyi)])
pool.close()
if use_IBZ_symmetry:
for taui in range(ntau):
IBZ.copy_by_weak_symmetry(Qktau[taui, :, :], nk)
return Qktau
def initialize_solver(
nambu=False,
solver_data_package=None,
beta=None,
nsites=None,
niw=None,
ntau=100000,
):
if solver_data_package is None: solver_data_package = {}
if nambu:
gf_struct = {'nambu': range(2 * nsites)}
else:
gf_struct = {'up': range(nsites), 'dn': range(nsites)}
assert ntau > 2 * niw, "solvers.ctint.initialize_solvers: ERROR! ntau too small!!"
solver_data_package['constructor_parameters'] = {}
solver_data_package['constructor_parameters']['beta'] = beta
solver_data_package['constructor_parameters']['n_iw'] = niw
solver_data_package['constructor_parameters']['n_tau'] = ntau
solver_data_package['constructor_parameters'][
'gf_struct'] = gf_struct
solver_data_package['tag'] = 'construct'
if mpi.is_master_node():
print "solver_data_package:", solver_data_package
if mpi.size > 1:
solver_data_package = mpi.bcast(solver_data_package)
return Solver(**solver_data_package['constructor_parameters'])
def __init__(self, archive, *args, **kwargs):
self.archive = archive
if not os.path.exists(archive) and mpi.is_master_node():
archive = HDFArchive(archive, 'w')
archive.create_group('results')
archive['results']['n_dmft_loops'] = 0
del archive
mpi.barrier()
def transport_coefficient(self, direction, iq, n, beta, method=None):
r"""
Calculates the transport coefficient A_n in a given direction for a given :math:`\Omega`. The required members (Gamma_w, directions, Om_mesh) have to be obtained first
by calling the function :meth:`transport_distribution <pytriqs.applications.dft.sumk_dft_tools.SumkDFTTools.transport_distribution>`. For n>0 A is set to NaN if :math:`\Omega` is not 0.0.
Parameters
----------
direction : string
:math:`\alpha\beta` e.g.: 'xx','yy','zz','xy','xz','yz'.
iq : integer
Index of :math:`\Omega` point in the member Om_mesh.
n : integer
Number of the desired moment of the transport distribution.
beta : double
Inverse temperature :math:`\beta`.
method : string
Integration method: cubic spline and scipy.integrate.quad ('quad'), simpson rule ('simps'), trapezoidal rule ('trapz'), rectangular integration (otherwise)
Note that the sampling points of the the self-energy are used!
Returns
-------
A : double
Transport coefficient.
"""
if not (mpi.is_master_node()): return
assert hasattr(self,'Gamma_w'), "transport_coefficient: Run transport_distribution first or load data from h5!"
if (self.Om_mesh[iq] == 0.0 or n == 0.0):
A = 0.0
# setup the integrand
if (self.Om_mesh[iq] == 0.0):
A_int = self.Gamma_w[direction][iq] * (self.fermi_dis(self.omega,beta) * self.fermi_dis(-self.omega,beta)) * (self.omega*beta)**n
elif (n == 0.0):
A_int = self.Gamma_w[direction][iq] * (self.fermi_dis(self.omega,beta) - self.fermi_dis(self.omega+self.Om_mesh[iq],beta))/(self.Om_mesh[iq]*beta)
# w-integration
if method == 'quad':
# quad on interpolated w-points with cubic spline
A_int_interp = interp1d(self.omega,A_int,kind='cubic')
A = quad(A_int_interp, min(self.omega), max(self.omega), epsabs=1.0e-12,epsrel=1.0e-12,limit = 500)
A = A[0]
elif method == 'simps':
# simpson rule for w-grid
A = simps(A_int,self.omega)
elif method == 'trapz':
# trapezoidal rule for w-grid
A = numpy.trapz(A_int,self.omega)
else:
# rectangular integration for w-grid (orignal implementation)
d_w = self.omega[1] - self.omega[0]
for iw in xrange(self.Gamma_w[direction].shape[1]):
A += A_int[iw]*d_w
A = A * numpy.pi * (2.0-self.SP)
else:
A = numpy.nan
return A
def __save_eal(self,Filename,it):
if mpi.is_master_node():
f=open(Filename,'a')
f.write('\neff. atomic levels, Iteration %s\n'%it)
for i in range(self.Nlm*self.Nspin):
for j in range(self.Nlm*self.Nspin):
f.write("%10.6f %10.6f "%(self.ealmat[i,j].real,self.ealmat[i,j].imag))
f.write("\n")
f.close()
def spatial_FT_single_core(Qij):
if mpi.is_master_node(): print "spatial_FT_single core"
n = len(Qij[:,0,0])
nk = len(Qij[0,:,0])
Qk = numpy.zeros((n,nk,nk), dtype=numpy.complex_)
Qk[:,:,:] = [ spf(Qij[l,:,:]) for l in range(n)]
return Qk
def conductivity_and_seebeck(self, beta, method=None):
r"""
Calculates the Seebeck coefficient and the optical conductivity by calling
:meth:`transport_coefficient <pytriqs.applications.dft.sumk_dft_tools.SumkDFTTools.transport_coefficient>`.
The required members (Gamma_w, directions, Om_mesh) have to be obtained first by calling the function
:meth:`transport_distribution <pytriqs.applications.dft.sumk_dft_tools.SumkDFTTools.transport_distribution>`.
Parameters
----------
beta : double
Inverse temperature :math:`\beta`.
Returns
-------
optic_cond : dictionary of double vectors
Optical conductivity in each direction and frequency given by Om_mesh.
seebeck : dictionary of double
Seebeck coefficient in each direction. If zero is not present in Om_mesh the Seebeck coefficient is set to NaN.
"""
if not (mpi.is_master_node()):
return
assert hasattr(
self, 'Gamma_w'), "conductivity_and_seebeck: Run transport_distribution first or load data from h5!"
n_q = self.Gamma_w[self.directions[0]].shape[0]
A0 = {direction: numpy.full((n_q,), numpy.nan)
for direction in self.directions}
A1 = {direction: numpy.full((n_q,), numpy.nan)
for direction in self.directions}
self.seebeck = {direction: numpy.nan for direction in self.directions}
self.optic_cond = {direction: numpy.full(
(n_q,), numpy.nan) for direction in self.directions}
for direction in self.directions:
for iq in xrange(n_q):
A0[direction][iq] = self.transport_coefficient(
direction, iq=iq, n=0, beta=beta, method=method)
A1[direction][iq] = self.transport_coefficient(
direction, iq=iq, n=1, beta=beta, method=method)
print "A_0 in direction %s for Omega = %.2f %e a.u." % (direction, self.Om_mesh[iq], A0[direction][iq])
print "A_1 in direction %s for Omega = %.2f %e a.u." % (direction, self.Om_mesh[iq], A1[direction][iq])
if ~numpy.isnan(A1[direction][iq]):
# Seebeck is overwritten if there is more than one Omega =
# 0 in Om_mesh
self.seebeck[direction] = - \
A1[direction][iq] / A0[direction][iq] * 86.17
self.optic_cond[direction] = beta * \
A0[direction] * 10700.0 / numpy.pi
for iq in xrange(n_q):
print "Conductivity in direction %s for Omega = %.2f %f x 10^4 Ohm^-1 cm^-1" % (direction, self.Om_mesh[iq], self.optic_cond[direction][iq])
if not (numpy.isnan(A1[direction][iq])):
print "Seebeck in direction %s for Omega = 0.00 %f x 10^(-6) V/K" % (direction, self.seebeck[direction])
return self.optic_cond, self.seebeck
def __init__(self, **kwargs):
self.parameters = dict()
for i in kwargs:
self.parameters[i] = kwargs[i]
super(CDmft, self).__init__(**self.parameters)
if mpi.is_master_node():
archive = HDFArchive(self.parameters['archive'], 'a')
archive['CDmft_version'] = CDmft._version
del archive
def save(self):
"""Saves some quantities into an HDF5 arxiv"""
if not (mpi.is_master_node()): return # do nothing on nodes
ar=HDFArchive(self.hdf_file,'a')
ar[self.lda_data]['chemical_potential'] = self.chemical_potential
ar[self.lda_data]['dc_energ'] = self.dc_energ
ar[self.lda_data]['dc_imp'] = self.dc_imp
del ar
def spatial_FT(Qij, N_cores=1):
if N_cores == 1: return spatial_FT_single_core(Qij)
if mpi.is_master_node(): print "spatial_FT, N_cores: ",N_cores
n = len(Qij[:,0,0])
nk = len(Qij[0,:,0])
Qk = numpy.zeros((n,nk,nk), dtype=numpy.complex_)
pool = Pool(processes=N_cores) # start worker processes
Qk[:,:,:] = pool.map(spf, [ Qij[l,:,:] for l in range(n)])
pool.close()
return Qk
def is_vasp_running(vasp_pid):
"""
Tests if VASP initial process is still alive.
"""
pid_exists = False
if mpi.is_master_node():
try:
os.kill(vasp_pid, 0)
except OSError, e:
pid_exists = e.errno == errno.EPERM
else:
pid_exists = True
def __init__(self, monitored_quantity, accuracy=3e-5, func=None, struct=None, archive_name=None, h5key='diffs'):
#monitored quantity needs to be a function returning an object in case the object is rewritten (changed address)
self.mq = monitored_quantity
self.accuracy = accuracy
self.diffs = []
self.func = func
self.archive_name = archive_name
self.struct = struct
self.h5key = h5key
if mpi.is_master_node(): print "converger initiialized: archive_name: %s h5key: %s accr: %s"%(archive_name,h5key,accuracy)
def test_trilex(data):
data.__class__ = trilex_data
data.promote(data.n_iw/2, data.n_iw/2)
solvers.cthyb.run(data, no_fermionic_bath=False, symmetrize_quantities=True,
trilex=True, n_w_f=data.n_iw_f, n_w_b=data.n_iw_b,
n_cycles=20000, max_time=10*60, hartree_shift = 0.0 )
data.get_chi3_imp()
data.get_chi3tilde_imp()
data.get_Lambda_imp()
data.get_Sigma_test()
data.get_P_test()
if mpi.is_master_node():
data.dump_test(suffix='-final')
def func(var, data):
mu = var[0]
dt = data[0]
#print "func call! mu: ", mu, " n: ",dt.ns['up']
n= data[1]
dt.mus['up'] = mu
if 'down' in dt.fermionic_struct.keys(): dt.mus['down'] = dt.mus['up']
get_n(dt) #print "funcvalue: ",-abs(n - dt.ns['up'])
val = 1.0-abs(n - dt.ns['up'])
if mpi.is_master_node(): print "amoeba func call: val = ",val
if val != val: return -1e+6
else: return val
def Sigma( fermionic_struct, bosonic_struct,
Sigma, G, W, Lambda,
func,
su2_symmetry, ising_decoupling,
p = {'0': 1.0, '1': 1.0, 'z': 1.0, 'c': 2.0},
overwrite = True ):
if mpi.is_master_node(): print "MSA: ",MASTER_SLAVE_ARCHITECTURE
for U in fermionic_struct.keys():
if su2_symmetry and U!='up': continue
if overwrite: Sigma[U].fill(0.0)
for V in fermionic_struct.keys():
for A in bosonic_struct.keys():
if not (A in p.keys()):
if mpi.is_master_node(): print "Sigma WARNING: skipping block ",A
continue
if (U!=V and A!='+-')or((U==V)and(A=='+-')): continue
m = -1.0
if (A=='1' or A=='z') and (not ising_decoupling): m*=3.0
#print "p[",A,"]: ", p[A], " m: ",m
Sigma[U] += p[A] * m * ( func( G1 = partial(G, key=V), G2 = partial(W, key=A), Lambda = lambda wi1, wi2: Lambda(A, wi1, wi2) ) )
if su2_symmetry and ('down' in fermionic_struct.keys()):
Sigma['down'] = copy.deepcopy(Sigma['up'])
def __init__(self, hdf_file, subgroup=None):
"""
Initialises the class.
Parameters
----------
hdf_file : string
Base name of the hdf5 archive with the symmetry data.
subgroup : string, optional
Name of subgroup storing correlated-shell symmetry data. If not given, it is assumed that
the data is stored at the root of the hdf5 archive.
"""
assert type(
hdf_file) == StringType, "Symmetry: hdf_file must be a filename."
self.hdf_file = hdf_file
things_to_read = ['n_symm', 'n_atoms', 'perm',
'orbits', 'SO', 'SP', 'time_inv', 'mat', 'mat_tinv']
for it in things_to_read:
setattr(self, it, 0)
if mpi.is_master_node():
# Read the stuff on master:
ar = HDFArchive(hdf_file, 'r')
if subgroup is None:
ar2 = ar
else:
ar2 = ar[subgroup]
for it in things_to_read:
setattr(self, it, ar2[it])
del ar2
del ar
# Broadcasting
for it in things_to_read:
setattr(self, it, mpi.bcast(getattr(self, it)))
# now define the mapping of orbitals:
# self.orb_map[iorb] = jorb gives the permutation of the orbitals as given in the list, when the
# permutation of the atoms is done:
self.n_orbits = len(self.orbits)
self.orb_map = [[0 for iorb in range(
self.n_orbits)] for i_symm in range(self.n_symm)]
for i_symm in range(self.n_symm):
for iorb in range(self.n_orbits):
srch = copy.deepcopy(self.orbits[iorb])
srch['atom'] = self.perm[i_symm][self.orbits[iorb]['atom'] - 1]
self.orb_map[i_symm][iorb] = self.orbits.index(srch)
def temporal_inverse_FT_single_core(Qkw, beta, ntau, n_iw, nk, statistic='Fermion', use_IBZ_symmetry = True, fit_tail = False):
if mpi.is_master_node(): print "temporal_inverse_FT_single core"
Qktau = numpy.zeros((ntau,nk,nk), dtype=numpy.complex_)
if use_IBZ_symmetry: max_kxi = nk/2+1
else: max_kxi = nk
for kxi in range(max_kxi):
if use_IBZ_symmetry: max_kyi = nk/2+1
else: max_kyi = nk
numpy.transpose(Qktau[:,kxi,:])[0:max_kyi,:] = [ invf( Qkw[:,kxi,kyi], beta, ntau, n_iw, statistic, fit_tail )\
for kyi in range(max_kyi)]
if use_IBZ_symmetry:
for taui in range(ntau):
IBZ.copy_by_weak_symmetry(Qktau[taui,:,:], nk)
return Qktau
def temporal_FT_single_core(Qktau, beta, ntau, n_iw, nk, statistic='Fermion', use_IBZ_symmetry = True):
if mpi.is_master_node(): print "temporal_FT_single core"
if statistic=='Fermion':
nw = 2*n_iw
elif statistic=='Boson':
nw = 2*n_iw-1
else:
if mpi.is_master_node():
print "statistic not implemented"
quit()
Qkw = numpy.zeros((nw,nk,nk), dtype=numpy.complex_)
if use_IBZ_symmetry: max_kxi = nk/2+1
else: max_kxi = nk
for kxi in range(max_kxi):
if use_IBZ_symmetry: max_kyi = nk/2+1
else: max_kyi = nk
numpy.transpose(Qkw[:,kxi,:])[0:max_kyi,:] = [f( deepcopy(Qktau[:,kxi,kyi]), beta, ntau, n_iw, statistic )\
for kyi in range(max_kyi)]
if use_IBZ_symmetry:
for wi in range(nw):
IBZ.copy_by_weak_symmetry(Qkw[wi,:,:], nk)
return Qkw
def load(self, function_name, loop_nr = -1):
"""
returns a calculated function from archive
function_name: 'Sigma_c_iw', 'G_c_iw', ...
loop_nr: int, -1 gives the last loop nr.
"""
function = None
if mpi.is_master_node():
a = HDFArchive(self.archive, 'r')
if loop_nr < 0:
function = a['results'][str(self.next_loop() + loop_nr)][function_name]
else:
function = a['results'][str(loop_nr)][function_name]
del a
function = mpi.bcast(function)
return function
def __repack(self):
"""Calls the h5repack routine, in order to reduce the file size of the hdf5 archive.
Should only be used BEFORE the first invokation of HDFArchive in the program, otherwise
the hdf5 linking is broken!!!"""
import subprocess
if not (mpi.is_master_node()): return
mpi.report("Repacking the file %s"%self.hdf_file)
retcode = subprocess.call(["h5repack","-i%s"%self.hdf_file, "-otemphgfrt.h5"])
if (retcode!=0):
mpi.report("h5repack failed!")
else:
subprocess.call(["mv","-f","temphgfrt.h5","%s"%self.hdf_file])
def P( fermionic_struct, bosonic_struct,
P, G, Lambda,
func,
su2_symmetry,
G2 = None, p = {'0': 1.0, '1': 1.0} ):
if G2 is None: G2 = G
for A in bosonic_struct.keys():
if not (A in p.keys()):
if mpi.is_master_node(): print "P WARNING: skipping block ",A
continue
P[A].fill(0.0)
for U in fermionic_struct.keys():
if su2_symmetry and (U!='up'): continue
for V in fermionic_struct.keys():
if (U!=V and A!='+-')or((U==V)and(A=='+-')): continue
P[A] += p[A] * func( G1 = partial(G, key=V), G2 = partial(G2, key=U), Lambda = lambda wi1, wi2: Lambda(A, wi2, wi1) )
if su2_symmetry: P[A]*=2.0
def __init__(self, mutilde, U, alpha, bosonic_struct, ising=False, n=None, ph_symmetry=True): #mutilde is the difference from the half-filled mu, which is not known in advance because it is determined by Uweiss['0']
#self.lattice = partial(GW.lattice, funcG = dyson.scalar.W_from_P_and_J, funcW = dyson.scalar.W_from_P_and_J)
if (n is None) or ((n==0.5) and ph_symmetry):
self.lattice = partial(GW.lattice, funcG = dict.fromkeys(['up', 'down'], dyson.scalar.G_from_w_mu_epsilon_and_Sigma),
funcW = dict.fromkeys(bosonic_struct.keys(), dyson.scalar.W_from_P_and_J) )
else:
self.lattice = partial(self.lattice, n = n,
funcG = dict.fromkeys(['up', 'down'], dyson.scalar.G_from_w_mu_epsilon_and_Sigma),
funcW = dict.fromkeys(bosonic_struct.keys(), dyson.scalar.W_from_P_and_J) )
if n==0.5 and ph_symmetry:
mutilde = 0.0
n = None
self.selfenergy = partial(self.selfenergy, mutilde=mutilde, U=U)
self.pre_impurity = partial(self.pre_impurity, mutilde=mutilde, U=U, alpha=alpha, ising = ising, n=n)
self.cautionary = GW.cautionary()
self.post_impurity = edmft_tUVJ_pm.post_impurity
if mpi.is_master_node():
print "INITIALIZED GW"
def read_input_from_hdf(self, subgrp, things_to_read, optional_things=[]):
"""
Reads data from the HDF file
"""
retval = True
# init variables on all nodes:
for it in things_to_read: exec "self.%s = 0"%it
for it in optional_things: exec "self.%s = 0"%it
if (mpi.is_master_node()):
ar=HDFArchive(self.hdf_file,'a')
if (subgrp in ar):
# first read the necessary things:
for it in things_to_read:
if (it in ar[subgrp]):
exec "self.%s = ar['%s']['%s']"%(it,subgrp,it)
else:
mpi.report("Loading %s failed!"%it)
retval = False
if ((retval) and (len(optional_things)>0)):
# if necessary things worked, now read optional things:
retval = {}
for it in optional_things:
if (it in ar[subgrp]):
exec "self.%s = ar['%s']['%s']"%(it,subgrp,it)
retval['%s'%it] = True
else:
retval['%s'%it] = False
else:
mpi.report("Loading failed: No %s subgroup in HDF5!"%subgrp)
retval = False
del ar
# now do the broadcasting:
for it in things_to_read: exec "self.%s = mpi.bcast(self.%s)"%(it,it)
for it in optional_things: exec "self.%s = mpi.bcast(self.%s)"%(it,it)
retval = mpi.bcast(retval)
return retval
def check(self):
if self.func is None:
self.check_gf()
else:
func(self)
del self.mq_old
self.get_initial()
if mpi.is_master_node():
print "converger: ",self.h5key," : ", self.diffs[-1]
if (not (self.archive_name is None)):
A = HDFArchive(self.archive_name)
A[self.h5key] = self.diffs
del A
if self.diffs[-1]<self.accuracy:
return True
return False
