mirror of
https://github.com/triqs/dft_tools
synced 2024-06-23 05:32:17 +02:00
68 lines
3.5 KiB
Python
68 lines
3.5 KiB
Python
def lattice_gf(self, ik, mu, iw_or_w="iw", beta=40, broadening, mesh=None, with_Sigma=True, with_dc=True):
|
|
"""Calculates the lattice Green function from the DFT hopping and the self energy at k-point number ik
|
|
and chemical potential mu."""
|
|
|
|
ntoi = self.spin_names_to_ind[self.SO]
|
|
spn = self.spin_block_names[self.SO]
|
|
if (iw_or_w != "iw") and (iw_or_w != "w"):
|
|
raise ValueError, "lattice_gf: implemented only for Re/Im frequency functions."
|
|
|
|
# Are we including Sigma?
|
|
if with_Sigma:
|
|
if with_dc: sigma_inc_dc = self.add_dc()
|
|
Sigma_imp = getattr(self,"Sigma_imp_"+iw_or_w)
|
|
if iw_or_w == "iw": beta = Sigma_imp[0].mesh.beta # override beta if Sigma_iw is present
|
|
else:
|
|
if (iw_or_w == "w") and (mesh is None):
|
|
raise ValueError, "Give the mesh=(om_min,om_max,n_points) for the lattice GfReFreq."
|
|
|
|
# Check if G_upfold is present
|
|
set_up_G_upfold = False # Assume not
|
|
if not hasattr(self,"G_upfold_"+iw_or_w)):
|
|
set_up_G_upfold = True # Need to create G_upfold_iw
|
|
setattr(self,"G_upfold_"+iw_or_w,0) # Set temporarily to zero
|
|
else: # Check that existing GF is consistent
|
|
GFsize = [ gf.N1 for bname,gf in getattr(self,"G_upfold_"+iw_or_w)]
|
|
unchangedsize = all( [ self.n_orbitals[ik,ntoi[spn[isp]]]==GFsize[isp]
|
|
for isp in range(self.n_spin_blocks[self.SO]) ] )
|
|
if not unchangedsize: set_up_G_upfold = True
|
|
if (iw_or_w != "iw") and (self.G_upfold_iw.mesh.beta != beta): # additional check for ImFreq
|
|
set_up_G_upfold = True
|
|
G_upfold = getattr(self,"G_upfold_"+iw_or_w)
|
|
|
|
# Set up G_upfold
|
|
if set_up_G_upfold:
|
|
block_structure = [ range(self.n_orbitals[ik,ntoi[sp]]) for sp in spn ]
|
|
gf_struct = [ (spn[isp], block_structure[isp]) for isp in range(self.n_spin_blocks[self.SO]) ]
|
|
block_ind_list = [block for block,inner in gf_struct]
|
|
if with_Sigma:
|
|
glist = lambda : [ GfImFreq(indices=inner,mesh=Sigma_imp[0].mesh) for block,inner in gf_struct]
|
|
else:
|
|
if iw_or_w == "iw":
|
|
glist = lambda : [ GfImFreq(indices=inner,beta=beta) for block,inner in gf_struct]
|
|
elif iw_or_w == "w":
|
|
glist = lambda : [ GfImFreq(indices=inner,window=(mesh[0],mesh[1]),n_points=mesh[2]) for block,inner in gf_struct]
|
|
G_upfold = BlockGf(name_list = block_ind_list, block_list = glist(), make_copies = False)
|
|
G_upfold.zero()
|
|
|
|
if iw_or_w == "iw":
|
|
G_upfold << iOmega_n
|
|
elif iw_or_w == "w":
|
|
G_upfold << Omega + 1j*broadening
|
|
|
|
idmat = [numpy.identity(self.n_orbitals[ik,ntoi[sp]],numpy.complex_) for sp in spn]
|
|
M = copy.deepcopy(idmat)
|
|
for ibl in range(self.n_spin_blocks[self.SO]):
|
|
ind = ntoi[spn[ibl]]
|
|
n_orb = self.n_orbitals[ik,ind]
|
|
M[ibl] = self.hopping[ik,ind,0:n_orb,0:n_orb] - (idmat[ibl]*mu) - (idmat[ibl] * self.h_field * (1-2*ibl))
|
|
G_upfold -= M
|
|
|
|
if with_Sigma:
|
|
for icrsh in range(self.n_corr_shells):
|
|
for bname,gf in G_upfold: gf -= self.upfold(ik,icrsh,bname,sigma_inc_dc[icrsh][bname],gf)
|
|
|
|
G_upfold.invert()
|
|
|
|
return G_upfold
|