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https://github.com/triqs/dft_tools
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Modified sumk_dft to work also on real axis
extract_G_loc(), total_density(), and calc_mu() support
now real frequency data, which is necessary for DMFT
when a real frequency impurity solver is used.
This commit is contained in:
Manuel Zingl
parent
7fe5f0222c
commit
c5a9c9dfbb
@ -561,7 +561,7 @@ class SumkDFT:
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for icrsh in range(self.n_corr_shells):
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for bname,gf in SK_Sigma_imp[icrsh]: gf << self.rotloc(icrsh,gf,direction='toGlobal')
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def extract_G_loc(self, mu=None, with_Sigma=True, with_dc=True):
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def extract_G_loc(self, mu=None, iw_or_w='iw', with_Sigma=True, with_dc=True, broadening=None):
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r"""
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Extracts the local downfolded Green function by the Brillouin-zone integration of the lattice Green's function.
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@ -573,6 +573,10 @@ class SumkDFT:
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If True then the local GF is calculated with the self-energy self.Sigma_imp.
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with_dc : boolean, optional
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If True then the double-counting correction is subtracted from the self-energy in calculating the GF.
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broadening : float, optional
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Imaginary shift for the axis along which the real-axis GF is calculated.
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If not provided, broadening will be set to double of the distance between mesh points in 'mesh'.
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Only relevant for real-frequency GF.
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Returns
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-------
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@ -583,19 +587,31 @@ class SumkDFT:
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"""
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if mu is None: mu = self.chemical_potential
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if iw_or_w == "iw":
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G_loc = [ self.Sigma_imp_iw[icrsh].copy() for icrsh in range(self.n_corr_shells) ] # this list will be returned
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for icrsh in range(self.n_corr_shells): G_loc[icrsh].zero() # initialize to zero
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beta = G_loc[0].mesh.beta
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G_loc_inequiv = [ BlockGf( name_block_generator = [ (block,GfImFreq(indices = inner, mesh = G_loc[0].mesh)) for block,inner in self.gf_struct_solver[ish].iteritems() ],
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make_copies = False) for ish in range(self.n_inequiv_shells) ]
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elif iw_or_w == "w":
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G_loc = [ self.Sigma_imp_w[icrsh].copy() for icrsh in range(self.n_corr_shells) ] # this list will be returned
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mesh = G_loc[0].mesh
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G_loc_inequiv = [ BlockGf( name_block_generator = [ (block,GfReFreq(indices = inner, mesh = mesh)) for block,inner in self.gf_struct_solver[ish].iteritems() ],
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make_copies = False) for ish in range(self.n_inequiv_shells) ]
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for icrsh in range(self.n_corr_shells): G_loc[icrsh].zero() # initialize to zero
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ikarray = numpy.array(range(self.n_k))
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for ik in mpi.slice_array(ikarray):
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G_latt_iw = self.lattice_gf(ik=ik, mu=mu, iw_or_w="iw", with_Sigma=with_Sigma, with_dc=with_dc, beta=beta)
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G_latt_iw *= self.bz_weights[ik]
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if iw_or_w == 'iw':
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G_latt = self.lattice_gf(ik=ik, mu=mu, iw_or_w=iw_or_w, with_Sigma=with_Sigma, with_dc=with_dc, beta=beta)
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elif iw_or_w == 'w':
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G_latt = self.lattice_gf(ik=ik, mu=mu, iw_or_w=iw_or_w, with_Sigma=with_Sigma, with_dc=with_dc, broadening=broadening, mesh=mesh)
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G_latt *= self.bz_weights[ik]
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for icrsh in range(self.n_corr_shells):
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tmp = G_loc[icrsh].copy() # init temporary storage
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for bname,gf in tmp: tmp[bname] << self.downfold(ik,icrsh,bname,G_latt_iw[bname],gf)
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for bname,gf in tmp: tmp[bname] << self.downfold(ik,icrsh,bname,G_latt[bname],gf)
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G_loc[icrsh] += tmp
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# Collect data from mpi
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@ -613,8 +629,6 @@ class SumkDFT:
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for bname,gf in G_loc[icrsh]: G_loc[icrsh][bname] << self.rotloc(icrsh,gf,direction='toLocal')
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# transform to CTQMC blocks:
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G_loc_inequiv = [ BlockGf( name_block_generator = [ (block,GfImFreq(indices = inner, mesh = G_loc[0].mesh)) for block,inner in self.gf_struct_solver[ish].iteritems() ],
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make_copies = False) for ish in range(self.n_inequiv_shells) ]
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for ish in range(self.n_inequiv_shells):
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for block,inner in self.gf_struct_solver[ish].iteritems():
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for ind1 in inner:
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@ -1072,14 +1086,14 @@ class SumkDFT:
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for bl in degsh: gf_to_symm[bl] << ss
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def total_density(self, mu=None, with_Sigma=True, with_dc=True):
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def total_density(self, mu=None, iw_or_w="iw", with_Sigma=True, with_dc=True, broadening=None):
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r"""
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Calculates the total charge within the energy window for a given chemical potential.
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The chemical potential is either given by parameter `mu` or, if it is not specified,
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taken from `self.chemical_potential`.
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The total charge is calculated from the trace of the GF in the Bloch basis.
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By deafult, a full interacting GF is used. To use the non-interacting GF, set
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By default, a full interacting GF is used. To use the non-interacting GF, set
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parameter `with_Sigma = False`.
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The number of bands within the energy windows generally depends on `k`. The trace is
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@ -1096,11 +1110,18 @@ class SumkDFT:
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----------
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mu : float, optional
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Input chemical potential. If not specified, `self.chemical_potential` is used instead.
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iw_or_w : string, optional
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- `iw_or_w` = 'iw' for a imaginary-frequency self-energy
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- `iw_or_w` = 'w' for a real-frequency self-energy
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with_Sigma : boolean, optional
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If `True` the full interacing GF is evaluated, otherwise the self-energy is not
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included and the charge would correspond to a non-interacting system.
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with_dc : boolean, optional
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Whether or not to subtract the double-counting term from the self-energy.
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broadening : float, optional
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Imaginary shift for the axis along which the real-axis GF is calculated.
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If not provided, broadening will be set to double of the distance between mesh points in 'mesh'.
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Only relevant for real-frequency GF.
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Returns
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-------
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@ -1112,8 +1133,8 @@ class SumkDFT:
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dens = 0.0
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ikarray = numpy.array(range(self.n_k))
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for ik in mpi.slice_array(ikarray):
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G_latt_iw = self.lattice_gf(ik=ik, mu=mu, iw_or_w="iw", with_Sigma=with_Sigma, with_dc=with_dc)
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dens += self.bz_weights[ik] * G_latt_iw.total_density()
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G_latt = self.lattice_gf(ik=ik, mu=mu, iw_or_w=iw_or_w, with_Sigma=with_Sigma, with_dc=with_dc, broadening=broadening)
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dens += self.bz_weights[ik] * G_latt.total_density()
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# collect data from mpi:
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dens = mpi.all_reduce(mpi.world, dens, lambda x,y : x+y)
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mpi.barrier()
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@ -1134,7 +1155,7 @@ class SumkDFT:
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self.chemical_potential = mu
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def calc_mu(self, precision=0.01):
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def calc_mu(self, precision=0.01, iw_or_w='iw',broadening=None):
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r"""
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Searches for the chemical potential that gives the DFT total charge.
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A simple bisection method is used.
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@ -1143,6 +1164,13 @@ class SumkDFT:
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----------
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precision : float, optional
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A desired precision of the resulting total charge.
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iw_or_w : string, optional
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- `iw_or_w` = 'iw' for a imaginary-frequency self-energy
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- `iw_or_w` = 'w' for a real-frequency self-energy
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broadening : float, optional
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Imaginary shift for the axis along which the real-axis GF is calculated.
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If not provided, broadening will be set to double of the distance between mesh points in 'mesh'.
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Only relevant for real-frequency GF.
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Returns
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-------
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@ -1151,7 +1179,7 @@ class SumkDFT:
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within specified precision.
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"""
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F = lambda mu : self.total_density(mu=mu)
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F = lambda mu : self.total_density(mu=mu,iw_or_w=iw_or_w,broadening=broadening)
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density = self.density_required - self.charge_below
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self.chemical_potential = dichotomy.dichotomy(function = F,
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