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[sumk] total_density, extract_G_loc and lattice_gf have same options

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Priyanka Seth 2015-03-11 23:53:47 +01:00
parent cff9015362
commit d30abdd20e
1 changed files with 6 additions and 5 deletions
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11
python/sumk_dft.py
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@ -241,10 +241,11 @@ class SumkDFT:
return gf_rotated
def lattice_gf(self, ik, mu, iw_or_w="iw", beta=40, broadening=None, mesh=None, with_Sigma=True, with_dc=True):
def lattice_gf(self, ik, mu=None, iw_or_w="iw", beta=40, broadening=None, 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."""
if mu is None: mu = self.chemical_potential
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."
@ -351,7 +352,7 @@ class SumkDFT:
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):
def extract_G_loc(self, mu=None, with_Sigma=True, with_dc=True):
"""
Extracts the local downfolded Green function at the chemical potential of the class.
At the end, the local G is rotated from the global coordinate system to the local system.
@ -366,7 +367,7 @@ class SumkDFT:
ikarray = numpy.array(range(self.n_k))
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, beta = beta)
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_iw *= self.bz_weights[ik]
for icrsh in range(self.n_corr_shells):
@ -722,7 +723,7 @@ class SumkDFT:
for bl in degsh: gf_to_symm[bl] << ss
def total_density(self, mu=None):
def total_density(self, mu=None, with_Sigma=True, with_dc=True):
"""
Calculates the total charge for the energy window for a given chemical potential mu.
Since in general n_orbitals depends on k, the calculation is done in the following order:
@ -735,7 +736,7 @@ class SumkDFT:
dens = 0.0
ikarray = numpy.array(range(self.n_k))
for ik in mpi.slice_array(ikarray):
G_latt_iw = self.lattice_gf(ik = ik, mu = mu, 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)
dens += self.bz_weights[ik] * G_latt_iw.total_density()
# collect data from mpi:
dens = mpi.all_reduce(mpi.world, dens, lambda x,y : x+y)