Coverage for gpaw/test/test_broydenmixer.py: 100%

1from ase import Atom, Atoms 

2from gpaw import GPAW 

3from gpaw.mixer import BroydenMixer 

4import pytest 

5 

6 

7def test_broydenmixer(in_tmp_dir): 

8 a = 2.7 

9 bulk = Atoms([Atom('Li')], pbc=True, cell=(a, a, a)) 

10 k = 2 

11 g = 16 

12 calc = GPAW(mode='fd', gpts=(g, g, g), kpts=(k, k, k), nbands=2, 

13 mixer=BroydenMixer()) 

14 bulk.calc = calc 

15 e = bulk.get_potential_energy() 

16 calc.write('Li.gpw') 

17 GPAW('Li.gpw') 

18 

19 energy_tolerance = 0.0001 

20 assert e == pytest.approx(-1.20258, abs=energy_tolerance)