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unit test for the Fermi energy in the wannier90 converter

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This commit is contained in:
Jonathan Karp 2020-05-28 18:56:47 -04:00
parent aa8c631c27
commit 37e0cb83d4
3 changed files with 3926 additions and 0 deletions
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import unittest
import numpy as np
import sys
sys.path.insert(1, '../python/converters/')
from wannier90_converter import Wannier90Converter
from triqs_dft_tools import SumkDFT
class test_w90_conv(unittest.TestCase):
def test_hopping(self):
conv1 = Wannier90Converter(seedname='LaVO3-Pnma')
conv1.convert_dft_input()
SK1 = SumkDFT(hdf_file='LaVO3-Pnma.h5')
conv2 = Wannier90Converter(seedname='LaVO3-Pnma_ef')
conv2.convert_dft_input()
SK2 = SumkDFT(hdf_file='LaVO3-Pnma_ef.h5')
for ik in range(SK1.n_k):
self.assertTrue(np.all(SK1.hopping[ik,0] - conv2.fermi_energy*np.identity(SK1.n_orbitals[ik][0]) - SK2.hopping[ik,0] < 1e-12))
if __name__ == '__main__':
unittest.main()