Coverage for gpaw/test/generic/test_Cl_minus.py: 100%

1from ase import Atoms 

2from gpaw import GPAW 

3import pytest 

4 

5 

6def test_generic_Cl_minus(): 

7 s = Atoms('Cl') 

8 s.center(vacuum=3) 

9 c = GPAW(mode='fd', 

10 xc={'name': 'PBE', 'stencil': 1}, 

11 nbands=-4, 

12 charge=-1, 

13 h=0.3) 

14 s.calc = c 

15 

16 e = s.get_potential_energy() 

17 niter = c.get_number_of_iterations() 

18 

19 print(e, niter) 

20 energy_tolerance = 0.004 

21 assert e == pytest.approx(-2.8967, abs=energy_tolerance)