mirror of
https://github.com/triqs/dft_tools
synced 2024-12-23 04:43:42 +01:00
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
|
|
import numpy as np
|
|
import sys
|
|
sys.path.insert(1, '../python/converters/')
|
|
from triqs_dft_tools.converters.wannier90 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()
|
|
|