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fixed test

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This commit is contained in:
Alyn James 2023-04-17 11:05:27 +01:00
parent 20dd44bde1
commit 4b0e539395
1 changed files with 4 additions and 4 deletions
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8
test/python/elk/elk_bandcharacter_convert.py
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@ -18,15 +18,15 @@ Converter.hdf_file = 'elk_bc_convert.out.h5'
Converter.convert_dft_input()
Converter.dft_band_characters()
#SK = SumkDFTTools(hdf_file='elk_bc_convert.out.h5', use_dft_blocks=True)
#SK.occupations(with_Sigma=False, with_dc=False)
SK = SumkDFTTools(hdf_file='elk_bc_convert.out.h5', use_dft_blocks=True)
SK.occupations(with_Sigma=False, with_dc=False)
omin = -1.0
omax = 1.0
oN = 3
mesh = MeshReFreq(omin,omax,oN)
dos_elk = SK.density_of_states(broadening=0.01, mesh=mesh, with_Sigma=False, with_dc=False, proj_type='elk', save_to_file=False)
#dos_occ_elk = SK.density_of_states(broadening=0.01, mesh=mesh, with_Sigma=False, with_dc=False, proj_type='elk', dosocc=True, save_to_file=False)
dos_occ_elk = SK.density_of_states(broadening=0.01, mesh=mesh, with_Sigma=False, with_dc=False, proj_type='elk', dosocc=True, save_to_file=False)
if mpi.is_master_node():
@ -36,7 +36,7 @@ if mpi.is_master_node():
# ar['dos_mesh'] = [omin,omax,oN]
with HDFArchive('elk_bc_convert.out.h5', 'a') as ar:
ar['dos_elk'] = dos_elk
# ar['dos_occ_elk'] = dos_occ_elk
ar['dos_occ_elk'] = dos_occ_elk
ar['dos_mesh'] = [omin,omax,oN]
if mpi.is_master_node():