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fix: extract_G_loc missing Sigma_imp issue #233 (#234)

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Alexander Hampel 2023-02-28 14:46:41 -05:00 committed by GitHub
parent 161b9d9eb5
commit 03aa19b90d
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1 changed files with 2 additions and 15 deletions
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python/triqs_dft_tools/sumk_dft.py
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@ -763,21 +763,8 @@ class SumkDFT(object):
else: else:
mesh = self.mesh mesh = self.mesh
if isinstance(mesh, MeshImFreq): # create G_loc to be returned in sumk space for all correlated shells. Trafo to solver block structure done later
G_loc = [self.Sigma_imp[icrsh].copy() for icrsh in range( G_loc = [self.block_structure.create_gf(ish=ish, mesh=mesh, space='sumk') for ish in range(self.n_corr_shells)]
self.n_corr_shells)] # this list will be returned
beta = G_loc[0].mesh.beta
G_loc_inequiv = [BlockGf(name_block_generator=[(block, Gf(target_shape=(block_dim, block_dim), mesh=G_loc[0].mesh)) for block, block_dim in self.gf_struct_solver[ish].items()],
make_copies=False) for ish in range(self.n_inequiv_shells)]
else:
G_loc = [self.Sigma_imp[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, Gf(target_shape=(block_dim, block_dim), mesh=mesh)) for block, block_dim in self.gf_struct_solver[ish].items()],
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
ikarray = np.array(list(range(self.n_k))) ikarray = np.array(list(range(self.n_k)))
for ik in mpi.slice_array(ikarray): for ik in mpi.slice_array(ikarray):