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

1import pytest 

2import numpy as np 

3from gpaw.response.g0w0 import G0W0 

4 

5 

6@pytest.mark.response 

7@pytest.mark.parametrize('fxc_mode, ref_gap', [ 

8 ('GWP', 4.667170), 

9 ('GWS', 4.988230), 

10 ('GWG', 4.894904)]) 

11def test_fxc_mode(in_tmp_dir, gpw_files, fxc_mode, ref_gap, scalapack): 

12 gw = G0W0(gpw_files['bn_pw'], 

13 bands=(3, 5), 

14 nbands=9, 

15 nblocks=1, 

16 xc='rALDA', 

17 ecut=40, 

18 fxc_mode=fxc_mode) 

19 

20 result = gw.calculate() 

21 

22 calculated_gap = np.min(result['qp'][0, :, 1])\ 

23 - np.max(result['qp'][0, :, 0]) 

24 assert calculated_gap == pytest.approx(ref_gap, abs=1e-4)