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Fixes issue with projected A(k,w) (#225)

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* projected Akw fixed

* assert statement on ishell for PR #225

Co-authored-by: Harrison LaBollita <hlabolli@asu.edu>
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Harry LaBollita 2022-10-25 09:27:36 -04:00 committed by GitHub
parent 3b635aaa31
commit 031ba1ea40
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1 changed files with 3 additions and 2 deletions
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python/triqs_dft_tools/sumk_dft_tools.py
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@ -831,7 +831,7 @@ class SumkDFTTools(SumkDFT):
subgrp=self.bands_data, things_to_read=things_to_read) subgrp=self.bands_data, things_to_read=things_to_read)
if not value_read: if not value_read:
return value_read return value_read
if ishell: if ishell is not None:
things_to_read = ['rot_mat_all', 'rot_mat_all_time_inv'] things_to_read = ['rot_mat_all', 'rot_mat_all_time_inv']
value_read = self.read_input_from_hdf( value_read = self.read_input_from_hdf(
subgrp=self.parproj_data, things_to_read=things_to_read) subgrp=self.parproj_data, things_to_read=things_to_read)
@ -860,6 +860,7 @@ class SumkDFTTools(SumkDFT):
[self.shells[ishell]['dim'], self.n_k, n_om], numpy.float_) for sp in spn} [self.shells[ishell]['dim'], self.n_k, n_om], numpy.float_) for sp in spn}
if ishell is not None: if ishell is not None:
assert isinstance(ishell, int) and ishell in range(len(self.shells)), "ishell must be of type integer and consistent with number of shells."
gf_struct_parproj = [ gf_struct_parproj = [
(sp, self.shells[ishell]['dim']) for sp in spn] (sp, self.shells[ishell]['dim']) for sp in spn]
G_loc = BlockGf(name_block_generator=[(block, GfReFreq(target_shape=(block_dim, block_dim), mesh=self.Sigma_imp[0].mesh)) G_loc = BlockGf(name_block_generator=[(block, GfReFreq(target_shape=(block_dim, block_dim), mesh=self.Sigma_imp[0].mesh))
@ -897,7 +898,7 @@ class SumkDFTTools(SumkDFT):
for ish in range(self.shells[ishell]['dim']): for ish in range(self.shells[ishell]['dim']):
for sp in spn: for sp in spn:
Akw[sp][ish, ik] = -gf.data[numpy.where((mesh > om_minplot)&(mesh < om_maxplot))].imag.trace(axis1=1, axis2=2)/numpy.pi Akw[sp][ish, ik] = -G_loc[sp].data[numpy.where((mesh > om_minplot)&(mesh < om_maxplot)),ish,ish].imag/numpy.pi
# Collect data from mpi # Collect data from mpi
for sp in spn: for sp in spn:
Akw[sp] = mpi.all_reduce(mpi.world, Akw[sp], lambda x, y: x + y) Akw[sp] = mpi.all_reduce(mpi.world, Akw[sp], lambda x, y: x + y)