Coverage for gpaw/test/response/test_hubbard.py: 92%

1import numpy as np 

2import pytest 

3 

4from gpaw.mpi import world 

5from gpaw.response.g0w0 import G0W0 

6 

7reference_kn = [[0.69806561, 2.58472004, 2.58472066, 

8 2.58469313, 3.60859825, 3.60859883], 

9 [0.87642735, 1.02930988, 4.52049808, 

10 4.85337269, 4.85355968, 9.60323838], 

11 [0.96375991, 2.57490687, 2.57494555, 

12 4.59771405, 4.59774543, 8.67625318]] 

13 

14 

15@pytest.mark.response 

16def test_hubbard_GW(in_tmp_dir, gpw_files, gpaw_new): 

17 # This tests checks the actual numerical accuracy which is asserted below 

18 if gpaw_new and world.size > 1: 

19 pytest.skip('Parallelization bug for new-gpaw') 

20 gw = G0W0(gpw_files['ag_plusU_pw'], 'gw', 

21 integrate_gamma='sphere', 

22 frequencies={'type': 'nonlinear', 

23 'domega0': 0.1, 'omegamax': None}, 

24 nbands=19, # Carefully selected to avoid slicing degenerate band 

25 ecut=52.8, # This too 

26 eta=0.2) 

27 results = gw.calculate() 

28 

29 qp_kn = results['qp'][0] 

30 

31 assert np.allclose(qp_kn, reference_kn, atol=1e-4, rtol=1e-4)