Coverage for gpaw/test/symmetry/test_usesymm.py: 100%

1from ase import Atoms 

2from gpaw import GPAW, FermiDirac 

3 

4 

5def test_symmetry_usesymm(): 

6 a = 2.0 

7 L = 5.0 

8 

9 a1 = Atoms('H', pbc=(1, 0, 0), cell=(a, L, L)) 

10 a1.center() 

11 atoms = a1.repeat((4, 1, 1)) 

12 

13 def energy(symm={}): 

14 atoms.calc = GPAW(h=0.3, 

15 occupations=FermiDirac(width=0.1), 

16 symmetry=symm, 

17 convergence=dict(energy=1e-6), 

18 kpts=(3, 1, 1), 

19 mode='lcao') 

20 return atoms.get_potential_energy() 

21 

22 e1 = energy() 

23 e2 = energy('off') 

24 

25 print(e1) 

26 print(e2) 

27 

28 assert abs(e2 - e1) < 1e-6