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Modified sumk_dft to work also on real axis

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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 2016-04-20 19:01:29 +02:00
parent 7fe5f0222c
commit c5a9c9dfbb
1 changed files with 44 additions and 16 deletions
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60
python/sumk_dft.py
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@ -561,7 +561,7 @@ class SumkDFT:
for icrsh in range(self.n_corr_shells): for icrsh in range(self.n_corr_shells):
for bname,gf in SK_Sigma_imp[icrsh]: gf << self.rotloc(icrsh,gf,direction='toGlobal') for bname,gf in SK_Sigma_imp[icrsh]: gf << self.rotloc(icrsh,gf,direction='toGlobal')
def extract_G_loc(self, mu=None, with_Sigma=True, with_dc=True): def extract_G_loc(self, mu=None, iw_or_w='iw', with_Sigma=True, with_dc=True, broadening=None):
r""" r"""
Extracts the local downfolded Green function by the Brillouin-zone integration of the lattice Green's function. Extracts the local downfolded Green function by the Brillouin-zone integration of the lattice Green's function.
@ -573,6 +573,10 @@ class SumkDFT:
If True then the local GF is calculated with the self-energy self.Sigma_imp. If True then the local GF is calculated with the self-energy self.Sigma_imp.
with_dc : boolean, optional with_dc : boolean, optional
If True then the double-counting correction is subtracted from the self-energy in calculating the GF. If True then the double-counting correction is subtracted from the self-energy in calculating the GF.
broadening : float, optional
Imaginary shift for the axis along which the real-axis GF is calculated.
If not provided, broadening will be set to double of the distance between mesh points in 'mesh'.
Only relevant for real-frequency GF.
Returns Returns
------- -------
@ -583,19 +587,31 @@ class SumkDFT:
""" """
if mu is None: mu = self.chemical_potential if mu is None: mu = self.chemical_potential
G_loc = [ self.Sigma_imp_iw[icrsh].copy() for icrsh in range(self.n_corr_shells) ] # this list will be returned
if iw_or_w == "iw":
G_loc = [ self.Sigma_imp_iw[icrsh].copy() for icrsh in range(self.n_corr_shells) ] # this list will be returned
beta = G_loc[0].mesh.beta
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() ],
make_copies = False) for ish in range(self.n_inequiv_shells) ]
elif iw_or_w == "w":
G_loc = [ self.Sigma_imp_w[icrsh].copy() for icrsh in range(self.n_corr_shells) ] # this list will be returned
mesh = G_loc[0].mesh
G_loc_inequiv = [ BlockGf( name_block_generator = [ (block,GfReFreq(indices = inner, mesh = mesh)) for block,inner in self.gf_struct_solver[ish].iteritems() ],
make_copies = False) for ish in range(self.n_inequiv_shells) ]
for icrsh in range(self.n_corr_shells): G_loc[icrsh].zero() # initialize to zero for icrsh in range(self.n_corr_shells): G_loc[icrsh].zero() # initialize to zero
beta = G_loc[0].mesh.beta
ikarray = numpy.array(range(self.n_k)) ikarray = numpy.array(range(self.n_k))
for ik in mpi.slice_array(ikarray): for ik in mpi.slice_array(ikarray):
if iw_or_w == 'iw':
G_latt_iw = self.lattice_gf(ik=ik, mu=mu, iw_or_w="iw", with_Sigma=with_Sigma, with_dc=with_dc, beta=beta) 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)
G_latt_iw *= self.bz_weights[ik] elif iw_or_w == 'w':
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)
G_latt *= self.bz_weights[ik]
for icrsh in range(self.n_corr_shells): for icrsh in range(self.n_corr_shells):
tmp = G_loc[icrsh].copy() # init temporary storage tmp = G_loc[icrsh].copy() # init temporary storage
for bname,gf in tmp: tmp[bname] << self.downfold(ik,icrsh,bname,G_latt_iw[bname],gf) for bname,gf in tmp: tmp[bname] << self.downfold(ik,icrsh,bname,G_latt[bname],gf)
G_loc[icrsh] += tmp G_loc[icrsh] += tmp
# Collect data from mpi # Collect data from mpi
@ -613,8 +629,6 @@ class SumkDFT:
for bname,gf in G_loc[icrsh]: G_loc[icrsh][bname] << self.rotloc(icrsh,gf,direction='toLocal') for bname,gf in G_loc[icrsh]: G_loc[icrsh][bname] << self.rotloc(icrsh,gf,direction='toLocal')
# transform to CTQMC blocks: # transform to CTQMC blocks:
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() ],
make_copies = False) for ish in range(self.n_inequiv_shells) ]
for ish in range(self.n_inequiv_shells): for ish in range(self.n_inequiv_shells):
for block,inner in self.gf_struct_solver[ish].iteritems(): for block,inner in self.gf_struct_solver[ish].iteritems():
for ind1 in inner: for ind1 in inner:
@ -1072,14 +1086,14 @@ class SumkDFT:
for bl in degsh: gf_to_symm[bl] << ss for bl in degsh: gf_to_symm[bl] << ss
def total_density(self, mu=None, with_Sigma=True, with_dc=True): def total_density(self, mu=None, iw_or_w="iw", with_Sigma=True, with_dc=True, broadening=None):
r""" r"""
Calculates the total charge within the energy window for a given chemical potential. Calculates the total charge within the energy window for a given chemical potential.
The chemical potential is either given by parameter `mu` or, if it is not specified, The chemical potential is either given by parameter `mu` or, if it is not specified,
taken from `self.chemical_potential`. taken from `self.chemical_potential`.
The total charge is calculated from the trace of the GF in the Bloch basis. The total charge is calculated from the trace of the GF in the Bloch basis.
By deafult, a full interacting GF is used. To use the non-interacting GF, set By default, a full interacting GF is used. To use the non-interacting GF, set
parameter `with_Sigma = False`. parameter `with_Sigma = False`.
The number of bands within the energy windows generally depends on `k`. The trace is The number of bands within the energy windows generally depends on `k`. The trace is
@ -1088,7 +1102,7 @@ class SumkDFT:
Since in general n_orbitals depends on k, the calculation is done in the following order: Since in general n_orbitals depends on k, the calculation is done in the following order:
..math:: n_{tot} = \sum_{k} n(k), ..math:: n_{tot} = \sum_{k} n(k),
with with
..math:: n(k) = Tr G_{\nu\nu'}(k, i\omega_{n}). ..math:: n(k) = Tr G_{\nu\nu'}(k, i\omega_{n}).
The calculation is done in the global coordinate system, if distinction is made between local/global. The calculation is done in the global coordinate system, if distinction is made between local/global.
@ -1096,11 +1110,18 @@ class SumkDFT:
---------- ----------
mu : float, optional mu : float, optional
Input chemical potential. If not specified, `self.chemical_potential` is used instead. Input chemical potential. If not specified, `self.chemical_potential` is used instead.
iw_or_w : string, optional
- `iw_or_w` = 'iw' for a imaginary-frequency self-energy
- `iw_or_w` = 'w' for a real-frequency self-energy
with_Sigma : boolean, optional with_Sigma : boolean, optional
If `True` the full interacing GF is evaluated, otherwise the self-energy is not If `True` the full interacing GF is evaluated, otherwise the self-energy is not
included and the charge would correspond to a non-interacting system. included and the charge would correspond to a non-interacting system.
with_dc : boolean, optional with_dc : boolean, optional
Whether or not to subtract the double-counting term from the self-energy. Whether or not to subtract the double-counting term from the self-energy.
broadening : float, optional
Imaginary shift for the axis along which the real-axis GF is calculated.
If not provided, broadening will be set to double of the distance between mesh points in 'mesh'.
Only relevant for real-frequency GF.
Returns Returns
------- -------
@ -1112,8 +1133,8 @@ class SumkDFT:
dens = 0.0 dens = 0.0
ikarray = numpy.array(range(self.n_k)) ikarray = numpy.array(range(self.n_k))
for ik in mpi.slice_array(ikarray): for ik in mpi.slice_array(ikarray):
G_latt_iw = self.lattice_gf(ik=ik, mu=mu, iw_or_w="iw", with_Sigma=with_Sigma, with_dc=with_dc) 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)
dens += self.bz_weights[ik] * G_latt_iw.total_density() dens += self.bz_weights[ik] * G_latt.total_density()
# collect data from mpi: # collect data from mpi:
dens = mpi.all_reduce(mpi.world, dens, lambda x,y : x+y) dens = mpi.all_reduce(mpi.world, dens, lambda x,y : x+y)
mpi.barrier() mpi.barrier()
@ -1134,7 +1155,7 @@ class SumkDFT:
self.chemical_potential = mu self.chemical_potential = mu
def calc_mu(self, precision=0.01): def calc_mu(self, precision=0.01, iw_or_w='iw',broadening=None):
r""" r"""
Searches for the chemical potential that gives the DFT total charge. Searches for the chemical potential that gives the DFT total charge.
A simple bisection method is used. A simple bisection method is used.
@ -1143,6 +1164,13 @@ class SumkDFT:
---------- ----------
precision : float, optional precision : float, optional
A desired precision of the resulting total charge. A desired precision of the resulting total charge.
iw_or_w : string, optional
- `iw_or_w` = 'iw' for a imaginary-frequency self-energy
- `iw_or_w` = 'w' for a real-frequency self-energy
broadening : float, optional
Imaginary shift for the axis along which the real-axis GF is calculated.
If not provided, broadening will be set to double of the distance between mesh points in 'mesh'.
Only relevant for real-frequency GF.
Returns Returns
------- -------
@ -1151,7 +1179,7 @@ class SumkDFT:
within specified precision. within specified precision.
""" """
F = lambda mu : self.total_density(mu=mu) F = lambda mu : self.total_density(mu=mu,iw_or_w=iw_or_w,broadening=broadening)
density = self.density_required - self.charge_below density = self.density_required - self.charge_below
self.chemical_potential = dichotomy.dichotomy(function = F, self.chemical_potential = dichotomy.dichotomy(function = F,