Coverage for gpaw/test/xc/test_tb09.py: 100%

1"""Test Tran Blaha potential.""" 

2import warnings 

3 

4import pytest 

5from ase.build import bulk 

6from ase.dft.bandgap import bandgap 

7 

8from gpaw import GPAW, PW, Mixer 

9 

10 

11@pytest.mark.old_gpaw_only 

12@pytest.mark.libxc 

13@pytest.mark.mgga 

14def test_xc_tb09(in_tmp_dir): 

15 def xc(name): 

16 return {'name': name, 'stencil': 1} 

17 

18 k = 8 

19 atoms = bulk('Si') 

20 atoms.calc = GPAW(mode=PW(300), 

21 mixer=Mixer(0.8, 10, 50.0), 

22 kpts={'size': (k, k, k), 'gamma': True}, 

23 xc=xc('TB09'), 

24 convergence={'bands': -3}, 

25 txt='si.txt') 

26 with warnings.catch_warnings(): 

27 warnings.filterwarnings('ignore', module='gpaw.xc.libxc') 

28 atoms.get_potential_energy() 

29 gap, (sv, kv, nv), (sc, kc, nc) = bandgap(atoms.calc) 

30 c = atoms.calc.hamiltonian.xc.c 

31 print(gap, kv, kc) 

32 print('c:', c) 

33 assert abs(gap - 1.246) < 0.01 

34 assert kv == 0 and kc == 12 

35 assert abs(c - 1.135) < 0.01