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

1import pytest 

2from ase import Atoms 

3from gpaw import GPAW, FermiDirac 

4 

5 

6@pytest.mark.libxc 

7def test_vdw_quick_spin(in_tmp_dir): 

8 L = 2.5 

9 a = Atoms('H', cell=(L, L, L), pbc=True) 

10 calc = GPAW(mode='fd', 

11 xc='vdW-DF', 

12 occupations=FermiDirac(width=0.001), 

13 txt='H.vdW-DF.txt') 

14 a.calc = calc 

15 e1 = a.get_potential_energy() 

16 

17 calc = GPAW(mode='fd', 

18 xc='vdW-DF', 

19 txt='H.vdW-DF.spinpol.txt', 

20 spinpol=True, 

21 occupations=FermiDirac(width=0.001, fixmagmom=True)) 

22 a.calc = calc 

23 e2 = a.get_potential_energy() 

24 

25 assert abs(calc.get_eigenvalues(spin=0)[0] - 

26 calc.get_eigenvalues(spin=1)[0]) < 1e-10 

27 

28 assert abs(e1 - e2) < 2e-6, abs(e1 - e2)