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https://github.com/triqs/dft_tools
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18 lines
582 B
Python
18 lines
582 B
Python
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import numpy as np
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from triqs_dft_tools.converters.wannier90 import Wannier90Converter
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from triqs_dft_tools import SumkDFT
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subfolder = 'w90_convert/'
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seedname = subfolder+'LaVO3-Pnma'
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conv1 = Wannier90Converter(seedname=seedname)
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conv1.convert_dft_input()
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SK1 = SumkDFT(hdf_file=seedname+'.h5')
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conv2 = Wannier90Converter(seedname=seedname+'_ef')
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conv2.convert_dft_input()
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SK2 = SumkDFT(hdf_file=seedname+'_ef.h5')
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for ik in range(SK1.n_k):
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assert np.allclose(SK1.hopping[ik,0] - conv2.fermi_energy*np.identity(SK1.n_orbitals[ik][0]), SK2.hopping[ik,0], atol=1e-12, rtol=0)
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