Coverage for gpaw/test/response/test_gw_anisotropic_sic.py: 100%

1import pytest 

2from gpaw.response.g0w0 import G0W0 

3import numpy as np 

4 

5 

6@pytest.mark.response 

7def test_gw_anisotropic(in_tmp_dir, gpw_files): 

8 gw = G0W0(gpw_files['sic_pw'], 

9 'gw-test', 

10 nbands=5, 

11 ecut=20, 

12 eta=0.2, 

13 frequencies={'type': 'nonlinear', 'domega0': 0.3}, 

14 truncation=None, 

15 kpts=[(-0.125, 0.125, 0.125), (-0.125, -0.125, -0.125)], 

16 bands=(3, 5)) 

17 

18 e_qp = gw.calculate()['qp'] 

19 

20 print(e_qp) 

21 assert np.allclose(e_qp, [[[8.48523631, 14.83302236], 

22 [7.12242815, 15.76829637]]], atol=0.001)