Coverage for gpaw/test/vdw/test_H_Hirshfeld.py: 100%

1"""Test Hirshfeld for spin/no spin consistency.""" 

2import pytest 

3from ase import Atoms 

4from ase.parallel import parprint 

5 

6from gpaw import GPAW, FermiDirac 

7from gpaw.analyse.hirshfeld import HirshfeldPartitioning 

8 

9 

10@pytest.mark.old_gpaw_only 

11def test_vdw_H_Hirshfeld(): 

12 h = 0.25 

13 box = 3 

14 

15 atoms = Atoms('H') 

16 atoms.center(vacuum=box) 

17 

18 volumes = [] 

19 for spinpol in [False, True]: 

20 calc = GPAW(mode='fd', 

21 h=h, 

22 occupations=FermiDirac(0.1, fixmagmom=spinpol), 

23 spinpol=spinpol) 

24 calc.calculate(atoms) 

25 vol = HirshfeldPartitioning(calc).get_effective_volume_ratios() 

26 volumes.append(vol) 

27 parprint(volumes) 

28 assert volumes[0][0] == pytest.approx(volumes[1][0], abs=4e-9)