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https://github.com/triqs/dft_tools
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20 lines
446 B
Python
20 lines
446 B
Python
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# Conversion:
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from triqs_dft_tools.converters.wien2k_converter import *
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Converter = Wien2kConverter(filename = "Sr2MgOsO6_noSOC")
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Converter.convert_dft_input()
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import numpy
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numpy.set_printoptions(precision=3, suppress=True)
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# Set up SK class:
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from triqs_dft_tools.sumk_dft import *
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SK = SumkDFT(hdf_file='Sr2MgOsO6.h5',use_dft_blocks=True)
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eal = SK.eff_atomic_levels()
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mat = SK.calculate_diagonalization_matrix(prop_to_be_diagonal='eal')
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