Coverage for gpaw/test/generic/test_2Al.py: 100%

1from ase import Atom, Atoms 

2from gpaw import GPAW 

3import pytest 

4 

5 

6def test_generic_2Al(): 

7 a = 4.05 

8 d = a / 2**0.5 

9 bulk = Atoms([Atom('Al', (0, 0, 0)), 

10 Atom('Al', (0, 0, d))], 

11 cell=(4 * d, 4 * d, 2 * d), 

12 pbc=1) 

13 n = 16 

14 calc = GPAW(mode='fd', 

15 gpts=(2 * n, 2 * n, 1 * n), 

16 nbands=1 * 8, 

17 kpts=(1, 1, 4), 

18 convergence={'eigenstates': 2.3e-9}) 

19 bulk.calc = calc 

20 e2 = bulk.get_potential_energy() 

21 

22 bulk = bulk.repeat((1, 1, 2)) 

23 calc = GPAW(mode='fd', 

24 gpts=(2 * n, 2 * n, 2 * n), 

25 nbands=16, 

26 kpts=(1, 1, 2), 

27 convergence={'eigenstates': 2.3e-9}) 

28 bulk.calc = calc 

29 e4 = bulk.get_potential_energy() 

30 

31 # checks 

32 energy_tolerance = 0.002 

33 

34 print(e2, e4) 

35 assert e4 / 2 == pytest.approx(e2, abs=48e-6) 

36 assert e2 == pytest.approx(-3.41595, abs=energy_tolerance) 

37 assert e4 == pytest.approx(-6.83191, abs=energy_tolerance)