mirror of
https://github.com/triqs/dft_tools
synced 2024-07-11 05:43:48 +02:00
43 lines
1.2 KiB
Python
43 lines
1.2 KiB
Python
import os
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from h5 import *
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from triqs.utility.comparison_tests import *
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from triqs.utility.h5diff import h5diff
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import triqs.utility.mpi as mpi
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from triqs_dft_tools.converters import ElkConverter
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from triqs_dft_tools.sumk_dft_tools import *
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#get current working directory path
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cwd = format(os.getcwd())
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#location of test directory
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testdir = cwd+'/occ_test'
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#change to test directory
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os.chdir(testdir)
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Converter = ElkConverter(filename='SrVO3', repacking=True)
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Converter.hdf_file = 'elk_occ_convert.out.h5'
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Converter.convert_dft_input()
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SK = SumkDFTTools(hdf_file='elk_occ_convert.out.h5', use_dft_blocks=True)
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SK.occupations(with_Sigma=False, with_dc=False)
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omin = -1.0
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omax = 1.0
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oN = 3
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mesh = MeshReFreq(omin,omax,oN)
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dos_occ = SK.density_of_states(broadening=0.01, mesh=mesh, with_Sigma=False, with_dc=False, dosocc=True, save_to_file=False)
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if mpi.is_master_node():
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with HDFArchive('elk_occ_convert.ref.h5', 'a') as ar:
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ar['dos_occ'] = dos_occ
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ar['dos_mesh'] = [omin,omax,oN]
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with HDFArchive('elk_occ_convert.out.h5', 'a') as ar:
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ar['dos_occ'] = dos_occ
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ar['dos_mesh'] = [omin,omax,oN]
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if mpi.is_master_node():
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h5diff('elk_occ_convert.out.h5','elk_occ_convert.ref.h5')
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#return to cwd
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os.chdir(cwd)
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