def lattice_from_cfg(cfg):
latt_type = cfg["General"]["DOS"]
beta = cfg["General"]["beta"]
if latt_type == 'ReadIn' or latt_type == 'ReadInSO':
has_spin_orbit = latt_type == 'ReadInSO'
hkfile = open(cfg["General"]["HkFile"], "r")
hk, _ = _input.read_hamiltonian(hkfile, has_spin_orbit)
mylattice = lattice.KspaceHamiltonian(beta, hk)
elif latt_type == 'Bethe' or latt_type == 'semicirc':
half_bw = np.array(cfg["General"]["half-bandwidth"], np.float)
half_bw = half_bw[:, np.newaxis].repeat(2, 1)
# set "crystal field" terms
centers = np.zeros_like(half_bw)
start = 0
for atom_cfg in cfg["Atoms"].values():
norb = atom_cfg["Nd"] + atom_cfg["Np"]
if atom_cfg["crystalfield"] is not None:
centers_atom = np.array(atom_cfg["crystalfield"], float)
centers[start:start + norb, :] = centers_atom[:, None]
start += norb
mylattice = lattice.Bethe(beta, half_bw, centers)
elif latt_type == 'nano':
#GS:
niw = 2 * cfg["QMC"]["Niw"]
readleads = cfg["General"]["readleads"]
leadsfile = open(cfg["General"]["leadsfile"], "r")
dos_deltino = cfg["General"]["dos_deltino"]
beta = cfg["General"][
"beta"] # beta is needed for the Matsubara frequencies, in case leadsiw needs to be constructed
hkfile = open(cfg["General"]["HkFile"], "r")
has_spin_orbit = False
hk, _ = _input.read_hamiltonian(hkfile, has_spin_orbit)
norbitals = hk.shape[1]
if readleads:
#AV:
# leadsw, w_hyb, nleads = _input.read_ImHyb(leadsfile, norbitals,
# has_spin_orbit)
leadsw, w_hyb, nleads = _input.read_Delta(leadsfile, norbitals,
has_spin_orbit)
else:
leadsw, w_hyb, nleads = None, None, 0
mylattice = lattice.NanoLattice(hk,
beta,
niw,
leadsw,
w_hyb,
nleads,
deltino=dos_deltino)
elif latt_type == 'EDcheck' or latt_type == 'readDelta':
raise ValueError("Single-shot: use with `cthyb' instead")
else:
raise NotImplementedError("unknown lattice")
return mylattice
if prefix_arg: repeats = int(prefix_arg)
ref = -1
sigma = complex(arg)
else:
raise ValueError("invalid prefix")
folding += [ref] * repeats
sigmas += [sigma - 1j * options.deltino] * repeats
except Exception as e:
parser.error("error parsing argument %s: %s" % (arg, e))
print("Reading spectral functions A(w) ...")
aws, ws = read_aw_files(*aw_files)
if options.hk_file is not None:
print("Reading Hamiltonian H(k) ...")
hk = read_hamiltonian(file(options.hk_file, "r"))[0]
else:
print("Warning: setting Hamiltonian H(k) to zero (use -H)")
if len(args) < 1: parser.error("expecting A(w) file as argument")
hk = np.zeros((1, len(args), len(args)))
nbands = hk.shape[1]
if len(folding) != nbands:
parser.error("expected %d arguments, got %d", nbands, len(folding))
# Build the function that is used as argument for the root finding here.
# In principle there are four levels added in reverse order
# 3. spopt_cache - caches previously obtained G(w), Sigma(w) (find_sigma)
# 2. spopt_complex - assembles complex Sigma(w) from real/imaginary part
# 1. wrapper_folding - adds redundant/non-interacting bands to Sigma(w)
# 0. get_gw_jac - computes G(w) for some full Sigma(w)
# example:
# ./permute_bands.py Hk.dat $(seq 1 5) $(seq 11 28) $(seq 6 10) $(seq 29 46)
import numpy as np
import w2dyn.auxiliaries.input as inp
import sys
args = sys.argv[1:]
try:
hk_file_name = args.pop(0)
except IndexError:
print >> sys.stderr, "Usage:"
print >> sys.stderr, " ./permute_bands.py HK_FILE BAND1 BAND2 ... BANDn"
sys.exit(1)
Hk, kpoints = inp.read_hamiltonian(file(hk_file_name, "r"))
nbands = Hk.shape[-1]
tp = np.array(map(int, args)) - 1
if tp.size != nbands:
raise RuntimeError("not enough bands specified")
if np.any(np.sort(tp) != np.arange(nbands)):
raise RuntimeError("did not specify permutation")
Hk_transposed = Hk[:, tp[:, None], tp[None, :]]
k_format = "%12.5e " * kpoints.shape[-1]
ham_format = "%12.5e %12.5e " * Hk.shape[-1]
print "%d %d %d # Generated-by permute_bands.py" % Hk.shape
for ik, Honek in enumerate(Hk_transposed):
print k_format % tuple(kpoints[ik])
sys.exit(1)
# HERE STARTS THE REAL WORK
# Get quantities from iteration: use hf.py to find out their names.
# "q/value" stores the mean, "q/error" stores the error, if present.
# .value selects the whole quantity array, but you can also use
# square brackets to select part of it.
has_spin_orbit = cfg["General"]["DOS"] == 'ReadInSO'
if has_spin_orbit:
print("Spin-Orbit Hamiltonians not supported - adapt wien2k.py",
file=sys.stderr)
sys.exit()
hkfile = file(cfg["General"]["HkFile"], "r")
Hk, kpoints = _input.read_hamiltonian(hkfile, has_spin_orbit)
beta = args.hf['.config'].attrs['general.beta']
w = args.hf['.axes/iw'].value
try: # FIXME: this is wrong for DMFT iterations before last!
mu_dmft = args.hf['finish/mu/value'].value
except KeyError:
warn("`finish/mu' not found, using iteration/mu instead")
mu_dmft = iter['mu/value'].value
mu_lda = args.hf['start/lda-mu/value'].value
nat = len(cfg["Atoms"])
nneq = len(
[ineq for ineq in args.hf['start'].keys() if ineq[0:4] == u'ineq'])
nw = len(w)
Siw = np.zeros((0, 2, nw))