Coverage for gpaw/test/wannier/test_h2.py: 100%

1import pytest 

2from gpaw import GPAW 

3from gpaw.wannier import calculate_overlaps 

4 

5 

6@pytest.mark.wannier 

7@pytest.mark.serial 

8@pytest.mark.parametrize('mode', ['pw', 'fd', 'lcao']) 

9def test_wan_h2(gpw_files, mode, in_tmp_dir): 

10 calc = GPAW(gpw_files[f'h2_{mode}']) 

11 overlaps = calculate_overlaps(calc, n1=0, n2=1, nwannier=1, 

12 projections={0: 's'}) 

13 wan = overlaps.localize_er(verbose=True) 

14 x = calc.atoms.positions[:, 0].mean() 

15 assert wan.centers[0, 0] == pytest.approx(x, abs=1e-7) 

16 

17 

18@pytest.mark.wannier 

19@pytest.mark.serial 

20@pytest.mark.parametrize('mode', ['pw', 'fd', 'lcao']) 

21def test_wan90_h2(gpw_files, mode, in_tmp_dir, wannier90): 

22 calc = GPAW(gpw_files[f'h2_{mode}']) 

23 overlaps = calculate_overlaps(calc, n1=0, n2=1, nwannier=1, 

24 projections={0: 's'}) 

25 wan = overlaps.localize_w90() 

26 x90 = wan.centers[0, 0] % calc.atoms.cell[0, 0] 

27 x = calc.atoms.positions[:, 0].mean() 

28 assert x90 == pytest.approx(x, abs=1e-7)