From 4b0e53939589b99b81084cd01b5a1e03e9048e7b Mon Sep 17 00:00:00 2001 From: Alyn James Date: Mon, 17 Apr 2023 11:05:27 +0100 Subject: [PATCH] fixed test --- test/python/elk/elk_bandcharacter_convert.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/test/python/elk/elk_bandcharacter_convert.py b/test/python/elk/elk_bandcharacter_convert.py index 1d4689f2..c33719c7 100644 --- a/test/python/elk/elk_bandcharacter_convert.py +++ b/test/python/elk/elk_bandcharacter_convert.py @@ -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():