mirror of
https://github.com/triqs/dft_tools
synced 2024-06-29 16:34:53 +02:00
a1209f8a53
* adapted all occurences of the converter script file names including the doc files * fixed one failing test: Py_basis_transformation.py
26 lines
775 B
Python
26 lines
775 B
Python
import unittest
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import numpy as np
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import sys
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sys.path.insert(1, '../python/converters/')
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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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class test_w90_conv(unittest.TestCase):
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def test_hopping(self):
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conv1 = Wannier90Converter(seedname='LaVO3-Pnma')
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conv1.convert_dft_input()
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SK1 = SumkDFT(hdf_file='LaVO3-Pnma.h5')
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conv2 = Wannier90Converter(seedname='LaVO3-Pnma_ef')
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conv2.convert_dft_input()
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SK2 = SumkDFT(hdf_file='LaVO3-Pnma_ef.h5')
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for ik in range(SK1.n_k):
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self.assertTrue(np.all(SK1.hopping[ik,0] - conv2.fermi_energy*np.identity(SK1.n_orbitals[ik][0]) - SK2.hopping[ik,0] < 1e-12))
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if __name__ == '__main__':
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unittest.main()
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