Coverage for gpaw/test/zfs/test_o2.py: 100%

1from types import SimpleNamespace 

2 

3import pytest 

4import numpy as np 

5from ase.units import Bohr as bohr 

6 

7from gpaw import GPAW 

8from gpaw.utilities.ps2ae import PS2AE 

9from gpaw.zero_field_splitting import WaveFunctions, zfs1, zfs 

10 

11 

12def test_zfs_o2(gpw_files): 

13 calc = GPAW(gpw_files['o2_pw']) 

14 D1 = zfs(calc) * 1e6 # ueV 

15 print(D1) 

16 assert D1 == pytest.approx(np.diag([117, -59, -59]), abs=1) 

17 

18 # Poor man's PAW correction: 

19 converter = PS2AE(calc) 

20 psit_nR = np.array([converter.get_wave_function(n, ae=True) * bohr**1.5 

21 for n in [5, 6]]) 

22 wf2 = WaveFunctions(psit_nR, {}, 0, calc.setups, converter.gd) 

23 cc = SimpleNamespace(add=lambda a, b: None) 

24 D2 = zfs1(wf2, wf2, cc) * 1e6 # uev 

25 print(D2 - D1) 

26 assert D2 - D1 == pytest.approx(np.diag([14, -7, -7]), abs=1)