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fix transport test, allow for parallel execution of tests

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This commit is contained in:
Alexander Hampel 2022-04-15 10:31:14 -04:00
parent 66b3719c9b
commit 213016ee1c
3 changed files with 6 additions and 5 deletions
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4
python/triqs_dft_tools/sumk_dft_tools.py
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@ -862,7 +862,7 @@ class SumkDFTTools(SumkDFT):
if ishell is not None:
gf_struct_parproj = [
(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_w[0].mesh))
G_loc = BlockGf(name_block_generator=[(block, GfReFreq(target_shape=(block_dim, block_dim), mesh=self.Sigma_imp[0].mesh))
for block, block_dim in gf_struct_parproj], make_copies=False)
G_loc.zero()
@ -1207,7 +1207,7 @@ class SumkDFTTools(SumkDFT):
spn = self.spin_block_names[self.corr_shells[icrsh]['SO']]
glist = lambda: [GfReFreq(target_shape=(block_dim, block_dim), window=(self.omega[
0], self.omega[-1]), n_points=n_om) for block, block_dim in self.gf_struct_sumk[icrsh]]
self.Sigma_imp_w[icrsh] = BlockGf(
self.Sigma_imp[icrsh] = BlockGf(
name_list=spn, block_list=glist(), make_copies=False)
for i, g in self.Sigma_imp[icrsh]:
for iL in g.indices[0]:

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test/python/SrVO3_Sigma_transport.h5 Normal file
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7
test/python/srvo3_transp.py
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@ -20,11 +20,12 @@
################################################################################
from numpy import *
from h5 import HDFArchive
from triqs_dft_tools.converters.wien2k import *
from triqs_dft_tools.sumk_dft import *
from triqs_dft_tools.sumk_dft_tools import *
from triqs.utility.comparison_tests import *
from triqs.utility.h5diff import h5diff
from triqs.utility.h5diff import h5diff
beta = 40
@ -32,7 +33,7 @@ Converter = Wien2kConverter(filename='SrVO3', repacking=True)
Converter.convert_dft_input()
Converter.convert_transport_input()
with HDFArchive('SrVO3_Sigma.h5', 'a') as ar:
with HDFArchive('SrVO3_Sigma_transport.h5', 'a') as ar:
Sigma = ar['dmft_transp_input']['Sigma_w']
SK = SumkDFTTools(hdf_file='SrVO3.ref.h5', mesh=Sigma.mesh, use_dft_blocks=True)
SK.set_Sigma([Sigma])
@ -47,4 +48,4 @@ SK.hdf_file = 'srvo3_transp.out.h5'
SK.save(['seebeck','optic_cond','kappa'])
if mpi.is_master_node():
h5diff("srvo3_transp.out.h5","srvo3_transp.ref.h5")
h5diff("srvo3_transp.out.h5","srvo3_transp.ref.h5")