Coverage for gpaw/test/gllb/test_metallic.py: 96%

1import pytest 

2import numpy as np 

3from ase.build import bulk 

4from gpaw import GPAW 

5 

6 

7def run(xc, repeat=1): 

8 atoms = bulk('Ag') * repeat 

9 k = 4 // repeat 

10 calc = GPAW(mode='lcao', 

11 basis='sz(dzp)', 

12 h=0.3, 

13 setups={'Ag': '11'}, 

14 nbands=6 * repeat**3, 

15 xc=xc, 

16 parallel={'domain': 1}, 

17 kpts={'size': (k, k, k), 'gamma': False}, 

18 txt='-') 

19 atoms.calc = calc 

20 atoms.get_potential_energy() 

21 x_i, y_i = calc.get_dos(npts=1001) 

22 x_i -= calc.get_fermi_level() 

23 y_i /= repeat**3 

24 return x_i, y_i 

25 

26 

27@pytest.mark.gllb 

28@pytest.mark.libxc 

29def test_metallic_GLLBSCM(): 

30 # GLLBSC should behave like GLLBSCM for metals and 

31 # repeated cell should give exactly the same results 

32 x1_i, y1_i = run(xc='GLLBSCM', repeat=1) 

33 for x_i, y_i in [run(xc='GLLBSC', repeat=1), 

34 run(xc='GLLBSCM', repeat=2)]: 

35 # Test that the DOSes are the same 

36 assert np.allclose(x1_i, x_i, rtol=0, atol=1e-8), \ 

37 "DOS energies don't match, " \ 

38 "error = {}".format(np.max(np.abs(x1_i - x_i))) 

39 assert np.allclose(y1_i, y_i, rtol=0, atol=1e-6), \ 

40 "DOS values don't match, " \ 

41 "error = {}".format(np.max(np.abs(y1_i - y_i))) 

42 

43 

44if __name__ == '__main__': 

45 test_metallic_GLLBSCM()