Coverage for gpaw/test/exx/test_double_cell.py: 79%

1import pytest 

2from ase import Atoms 

3from gpaw import GPAW, PW 

4 

5 

6@pytest.mark.libxc 

7@pytest.mark.hybrids 

8def test_exx_double_cell(in_tmp_dir): 

9 L = 2.6 

10 a = Atoms('H2', 

11 [[0, 0, 0], [0.5, 0.5, 0]], 

12 cell=[L, L, 1], 

13 pbc=1) 

14 a.center() 

15 

16 a.calc = GPAW( 

17 mode=PW(400), 

18 symmetry='off', 

19 kpts={'size': (1, 1, 4), 'gamma': True}, 

20 convergence={'density': 1e-6}, 

21 spinpol=True, 

22 txt='H2.txt', 

23 xc='HSE06') 

24 e1 = a.get_potential_energy() 

25 eps1 = a.calc.get_eigenvalues(1)[0] 

26 f1 = a.get_forces() 

27 assert abs(f1[1, 0] - 9.60644) < 0.0005 

28 if 0: 

29 # To check against numeric calculation of the forces, but it takes 

30 # more time 

31 from gpaw.test import calculate_numerical_forces 

32 f1n = calculate_numerical_forces(a, 0.001, [1], [0])[0, 0] 

33 assert abs(f1[1, 0] - f1n) < 0.0005 

34 

35 a *= (1, 1, 2) 

36 a.calc = GPAW( 

37 mode=PW(400), 

38 kpts={'size': (1, 1, 2), 'gamma': True}, 

39 symmetry='off', 

40 convergence={'density': 1e-6}, 

41 txt='H4.txt', 

42 xc='HSE06') 

43 e2 = a.get_potential_energy() 

44 eps2 = a.calc.get_eigenvalues(0)[0] 

45 f2 = a.get_forces() 

46 

47 f2[:2] -= f1 

48 f2[2:] -= f1 

49 

50 assert abs(e2 - 2 * e1) < 0.002 

51 assert abs(eps1 - eps2) < 0.001 

52 assert abs(f2).max() < 0.00085 

53 

54 

55if __name__ == '__main__': 

56 from cProfile import Profile 

57 prof = Profile() 

58 prof.enable() 

59 test_exx_double_cell(1) 

60 prof.disable() 

61 from gpaw.mpi import rank, size 

62 prof.dump_stats(f'prof-{size}.{rank}')