Coverage for gpaw/test/mgga/test_symm.py: 100%

1from ase import Atoms 

2from gpaw import GPAW 

3import pytest 

4 

5 

6@pytest.mark.mgga 

7def test_symm_mgga(): 

8 a = 5.47 

9 b = a / 2 

10 si = Atoms('Si2', 

11 scaled_positions=[[0, 0, 0], [0.25, 0.25, 0.25]], 

12 cell=[[0, b, b], [b, 0, b], [b, b, 0]], 

13 pbc=True) 

14 k = 2 

15 xc = 'M06-L' 

16 energies = [] 

17 for symmetry in [True, False]: 

18 si.calc = GPAW(mode={'name': 'pw', 'ecut': 200}, 

19 kpts={'size': (k, k, k), 'gamma': True}, 

20 symmetry={} if symmetry else 'off', 

21 xc=xc) 

22 e = si.get_potential_energy() 

23 energies.append(e) 

24 e1, e2 = energies 

25 assert e1 == pytest.approx(e2, abs=0.001)