def gloc(self, iw, mu, siw, siw_gw=None):
ziw = (1j * iw + mu)[:, None, None, None, None] * self.eye - siw
orbspin.warn_offdiagonal(siw)
zeta = orbspin.extract_diagonal(ziw - self.hloc)
d2 = self.d[np.newaxis]**2
glociw = 2 * zeta / d2 * (1 - np.sqrt(1 - d2 / zeta**2))
glociw = orbspin.promote_diagonal(glociw)
return glociw
def prepare_input(cls, qtty):
orbspin.warn_offdiagonal(qtty)
qtty = orbspin.extract_diagonal(qtty)
if (np.abs(qtty.imag) > 1e-10).any():
warn("Quantity has non-vanishing imaginary part", UserWarning, 2)
qtty = qtty.real
if qtty.ndim > 2:
axes_list = [-2, -1] + range(qtty.ndim - 2)
qtty = qtty.transpose(axes_list)
return qtty
def gloc(self, iw, mu, siw, siw_gw=None):
orbspin.warn_offdiagonal(siw)
siw = orbspin.extract_diagonal(siw)
zeta = (1j * iw + mu)[:, None, None] - siw
# compute integral de N(e)/(zeta - e)
glociw = self.integrator(
self.dos.transpose(1, 2, 0)[None, :, :, :] /
(zeta[:, :, :, None] - self.w[None, None, None, :]))
glociw = orbspin.promote_diagonal(glociw)
return glociw
#if (equiv_new >= len(atom_list)).any():
#parser.error("invalid atom in array equiv!")
if (equiv_new < 0).any():
parser.error("invalid atom in array equiv!")
if (equiv_new > np.arange(len(atom_list))).any():
parser.error(
"wrong order of array equiv; they have to be in ascending order!")
log("Forcing equivalence to: %s", equiv_new)
equiv = equiv_new[:]
log("Checking if d-d blocks are diagonal in spin and orbital ...")
epsoffdiag = cfg["General"]["EPSOFFDIAG"]
for iatom, atom in enumerate(atom_list):
g0iw_dd = atom.d_downfold(glociw_eq).copy()
orbspin.warn_offdiagonal(g0iw_dd, tolerance=epsoffdiag)
log("Generating inequivalent atoms ...")
ineq_indices = np.unique(equiv)
ineq_list = []
for ineq_index in ineq_indices:
clones = [
at for iat, at in enumerate(atom_list) if equiv[iat] == ineq_index
]
curr_ineq = atoms.InequivalentAtom(clones)
ineq_list.append(curr_ineq)
log(" inequivalent atom %d: %d clones, starting: %s", ineq_index,
len(clones) - 1, ", ".join(str(c.start) for c in clones))
output.ineq_list = ineq_list
output.write_quantity("lda-mu", mylattice.mu)