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dft_tools
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Adapt to complex g(tau) 

* Fix sumk to work with pos and neg imfreqs mesh
* Checked that GF.data is only used and modified for GfReFreq quantities
This commit is contained in:
Priyanka Seth 2015-12-09 14:55:03 +01:00
parent cbcb4c929f
commit 90dafa478a
2 changed files with 15 additions and 9 deletions
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20
python/sumk_dft.py
View File

@ -448,7 +448,6 @@ class SumkDFT:
broadening = 0.01
else: # broadening = 2 * \Delta omega, where \Delta omega is the spacing of omega points
broadening = 2.0 * ( (mesh[1]-mesh[0])/(mesh[2]-1) )
n_iw = 1025 # Default number of Matsubara frequencies
# Are we including Sigma?
if with_Sigma:
@ -457,10 +456,16 @@ class SumkDFT:
if with_dc: sigma_minus_dc = self.add_dc(iw_or_w)
if iw_or_w == "iw":
beta = Sigma_imp[0].mesh.beta # override beta if Sigma_iw is present
n_iw = len(Sigma_imp[0].mesh)
mesh = Sigma_imp[0].mesh
elif iw_or_w == "w":
mesh = Sigma_imp[0].mesh
else:
if (iw_or_w == "w") and (mesh is None):
raise ValueError, "lattice_gf: Give the mesh=(om_min,om_max,n_points) for the lattice GfReFreq."
if iw_or_w == "iw":
if beta is None: raise ValueError, "lattice_gf: Give the beta for the lattice GfReFreq."
mesh = MeshImFreq(beta=beta, S='Fermion', n_max=1025) # Default number of Matsubara frequencies
elif iw_or_w == "w":
if mesh is None: raise ValueError, "lattice_gf: Give the mesh=(om_min,om_max,n_points) for the lattice GfReFreq."
mesh = MeshReFreq(mesh[0],mesh[1],mesh[2])
# Check if G_latt is present
set_up_G_latt = False # Assume not
@ -479,12 +484,9 @@ class SumkDFT:
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 iw_or_w == "iw":
glist = lambda : [ GfImFreq(indices=inner,beta=beta,n_points=n_iw) for block,inner in gf_struct]
glist = lambda : [ GfImFreq(indices=inner,mesh=mesh) for block,inner in gf_struct ]
elif iw_or_w == "w":
if with_Sigma:
glist = lambda : [ GfReFreq(indices=inner,mesh=Sigma_imp[0].mesh) for block,inner in gf_struct]
else:
glist = lambda : [ GfReFreq(indices=inner,window=(mesh[0],mesh[1]),n_points=mesh[2]) for block,inner in gf_struct]
glist = lambda : [ GfReFreq(indices=inner,mesh=mesh) for block,inner in gf_struct ]
G_latt = BlockGf(name_list = block_ind_list, block_list = glist(), make_copies = False)
G_latt.zero()

4
python/sumk_dft_tools.py
View File

@ -47,6 +47,7 @@ class SumkDFTTools(SumkDFT):
misc_data=misc_data)
# Uses .data of only GfReFreq objects.
def dos_wannier_basis(self, mu=None, broadening=None, mesh=None, with_Sigma=True, with_dc=True, save_to_file=True):
"""
Calculates the density of states in the basis of the Wannier functions.
@ -163,6 +164,7 @@ class SumkDFTTools(SumkDFT):
return DOS, DOSproj, DOSproj_orb
# Uses .data of only GfReFreq objects.
def dos_parproj_basis(self, mu=None, broadening=None, mesh=None, with_Sigma=True, with_dc=True, save_to_file=True):
"""
Calculates the orbitally-resolved DOS.
@ -290,6 +292,7 @@ class SumkDFTTools(SumkDFT):
return DOS, DOSproj, DOSproj_orb
# Uses .data of only GfReFreq objects.
def spaghettis(self,broadening=None,plot_shift=0.0,plot_range=None,ishell=None,mu=None,save_to_file='Akw_'):
"""
Calculates the correlated band structure using a real-frequency self energy.
@ -570,6 +573,7 @@ class SumkDFTTools(SumkDFT):
return vol_c, vol_p
# Uses .data of only GfReFreq objects.
def transport_distribution(self, beta, directions=['xx'], energy_window=None, Om_mesh=[0.0], with_Sigma=False, n_om=None, broadening=0.0):
r"""
Calculates the transport distribution