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Update trans_basis for new gf_struct convention.

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This commit is contained in:
hschnait 2022-03-08 17:47:36 +01:00
parent abf70b6ead
commit cbeb26cc7f
1 changed files with 7 additions and 7 deletions
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14
python/triqs_dft_tools/trans_basis.py
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@ -150,14 +150,14 @@ class TransBasis:
# build a full GF
gfrotated = BlockGf(name_block_generator=[(block, GfImFreq(
indices=inner, mesh=gf_to_rot.mesh)) for block, inner in self.SK.gf_struct_sumk[0]], make_copies=False)
target_shape=(block_dim, block_dim), mesh=gf_to_rot.mesh)) for block, block_dim in self.SK.gf_struct_sumk[0]], make_copies=False)
# transform the CTQMC blocks to the full matrix:
# ish is the index of the inequivalent shell corresponding to icrsh
ish = self.SK.corr_to_inequiv[0]
for block, inner in self.gf_struct_solver[ish].items():
for ind1 in inner:
for ind2 in inner:
for block, block_dim in self.gf_struct_solver[ish].items():
for ind1 in range(block_dim):
for ind2 in range(block_dim):
gfrotated[self.SK.solver_to_sumk_block[ish][block]][
ind1, ind2] << gf_to_rot[block][ind1, ind2]
@ -168,9 +168,9 @@ class TransBasis:
gfreturn = gf_to_rot.copy()
# Put back into CTQMC basis:
for block, inner in self.gf_struct_solver[ish].items():
for ind1 in inner:
for ind2 in inner:
for block, block_dim in self.gf_struct_solver[ish].items():
for ind1 in range(block_dim):
for ind2 in range(block_dim):
gfreturn[block][ind1, ind2] << gfrotated[
self.SK.solver_to_sumk_block[0][block]][ind1, ind2]