Coverage for gpaw/test/response/test_gw_spinpol.py: 94%

1"""Test to make sure spin-polarized GW calculations don't break.""" 

2 

3# General modules 

4import pytest 

5from gpaw.response.g0w0 import G0W0 

6from gpaw.mpi import world 

7 

8 

9@pytest.mark.response 

10def test_gw_spinpol(in_tmp_dir, gpw_files): 

11 if world.size > 1: 

12 nblocks = 2 

13 else: 

14 nblocks = 1 

15 

16 gw = G0W0(gpw_files['h2_bcc_afm'], 

17 nbands=4, # keep consistent with gpw nbands 

18 ecut=100, 

19 kpts=[(0, 0, 0)], 

20 nblocks=nblocks, 

21 relbands=(-1, 1)) 

22 result = gw.calculate() 

23 

24 # Make sure gaps in both spin-channels are the same and don't change. 

25 # test values do not necessarily reflect those in literature. They simply 

26 # ensure the value does not change. 

27 lda_sn = result['eps'][:, 0] 

28 lda_gap_s = lda_sn[:, 1] - lda_sn[:, 0] 

29 assert abs(lda_gap_s - 10.5095).max() < 0.01 

30 qp_sn = result['qp'][:, 0] 

31 qp_gap_s = qp_sn[:, 1] - qp_sn[:, 0] 

32 assert abs(qp_gap_s - 9.8156).max() < 0.01