Coverage for gpaw/test/new/test_pwlfc_expand.py: 100%

1import numpy as np 

2import pytest 

3 

4seed = 42 

5 

6 

7def test_pwlfc_expand(): 

8 from gpaw.new.c import pwlfc_expand as c_call 

9 from gpaw.purepython import pwlfc_expand as pp_call 

10 assert pp_call is not c_call 

11 

12 cc = False 

13 dtype = np.complex128 

14 

15 rng = np.random.RandomState(seed) 

16 GN = 3000 

17 aN = 5 

18 sN = 7 

19 LN = (sN + 1)**2 

20 

21 f_Gs = rng.randn(GN, sN) 

22 Gk_Gv = rng.randn(GN, 3) 

23 pos_av = rng.randn(aN, 3) 

24 eikR_a = rng.randn(aN) \ 

25 + 1j * rng.randn(aN) 

26 Y_GL = rng.randn(GN, LN) 

27 

28 gN = GN if np.issubdtype(dtype, np.complexfloating) else 2 * GN 

29 l_s = np.arange(sN, dtype=np.int32) 

30 a_J = [] 

31 s_J = [] 

32 

33 for a in range(aN): 

34 for s in range(sN): 

35 a_J.append(a) 

36 s_J.append(s) 

37 JN = len(a_J) 

38 a_J = np.asarray(a_J, dtype=np.int32) 

39 s_J = np.asarray(s_J, dtype=np.int32) 

40 

41 I_J = np.zeros(JN, dtype=np.int32) 

42 I1 = 0 

43 for J, (a, s) in enumerate(zip(a_J, s_J)): 

44 l = l_s[s] 

45 I2 = I1 + 2 * l + 1 

46 I_J[J] = I1 

47 I1 = I2 

48 IN = I2 

49 

50 f_c_GI = np.zeros((gN, IN), dtype=dtype) 

51 f_pp_GI = np.zeros((gN, IN), dtype=dtype) 

52 

53 c_call(f_Gs, Gk_Gv, pos_av, 

54 eikR_a, Y_GL, 

55 l_s, a_J, s_J, 

56 cc, f_c_GI) 

57 pp_call(f_Gs, Gk_Gv, pos_av, 

58 eikR_a, Y_GL, 

59 l_s, a_J, s_J, 

60 cc, f_pp_GI) 

61 

62 assert f_c_GI == pytest.approx(f_pp_GI, abs=1e-6)