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

1import pytest 

2from ase.build import bulk 

3from gpaw import GPAW 

4 

5 

6def test_generic_si_primitive(in_tmp_dir): 

7 a = 5.475 

8 calc = GPAW(mode={'name': 'pw', 'ecut': 200}, 

9 kpts=(4, 4, 4), 

10 occupations={'name': 'tetrahedron-method'}, 

11 spinpol=True, 

12 nbands=5) 

13 atoms = bulk('Si', 'diamond', a=a) 

14 atoms.calc = calc 

15 E = atoms.get_potential_energy() 

16 assert E == pytest.approx(-11.8584, abs=0.001) 

17 

18 homo, lumo = calc.get_homo_lumo() 

19 assert lumo - homo == pytest.approx(1.117, abs=0.002) 

20 

21 calc.write('si_primitive.gpw', 'all') 

22 calc = GPAW('si_primitive.gpw', 

23 parallel={'domain': 1, 'band': 1}, 

24 txt=None)