Coverage for gpaw/test/exx/test_kpts.py: 98%

1"""Test case where q=k1-k2 has component outside 0<=q<1 range.""" 

2from typing import Tuple 

3 

4import pytest 

5import numpy as np 

6from ase import Atoms 

7 

8from gpaw import GPAW, PW 

9from gpaw.hybrids.eigenvalues import non_self_consistent_eigenvalues 

10from gpaw.mpi import size 

11from gpaw.new.pw.nschse import NonSelfConsistentHSE06 

12from gpaw.new.ase_interface import GPAW as NewGPAW 

13 

14 

15@pytest.fixture(scope='module') 

16def atoms() -> Atoms: 

17 n = 7 

18 a = Atoms('HH', 

19 cell=[2, 2, 2.5, 90, 90, 60], 

20 pbc=1, 

21 positions=[[0, 0, 0], [0, 0, 0.75]]) 

22 parallel = dict(zip(['domain', 'kpt', 'band'], 

23 {1: [1, 1, 1], 

24 2: [2, 1, 1], 

25 4: [2, 2, 1], 

26 8: [2, 2, 2]}[size])) 

27 a.calc = GPAW(mode=PW(200), 

28 kpts=(n, n, 1), 

29 xc='PBE', 

30 parallel=parallel) 

31 a.get_potential_energy() 

32 return a 

33 

34 

35def bandgap(eps: np.ndarray) -> Tuple[int, int, float]: 

36 """Find band-gap.""" 

37 k1 = eps[0, :, 0].argmax() 

38 k2 = eps[0, :, 1].argmin() 

39 return k1, k2, eps[0, k2, 1] - eps[0, k1, 0] 

40 

41 

42gaps = {'EXX': 21.45, 

43 'PBE0': 13.93, 

44 'HSE06': 14.44, 

45 'PBE': 11.63} 

46 

47 

48@pytest.mark.libxc 

49@pytest.mark.hybrids 

50@pytest.mark.parametrize('xc', ['EXX', 'PBE0', 'HSE06']) 

51def test_kpts(xc: str, atoms: Atoms) -> None: 

52 c = atoms.calc 

53 e0, v0, v = non_self_consistent_eigenvalues(c, xc) 

54 e = e0 - v0 + v 

55 k1, k2, gap = bandgap(e) 

56 assert k1 == 4 and k2 == 7 

57 assert gap == pytest.approx(gaps[xc], abs=0.01) 

58 k1, k2, gap = bandgap(e0) 

59 assert k1 == 4 and k2 == 7 

60 assert gap == pytest.approx(gaps['PBE'], abs=0.01) 

61 

62 

63def test_2d_non_self_consistent(): 

64 a = Atoms('Li', 

65 [[0.0, 0.0, 1.0]], 

66 cell=[1.5, 1.5, 2.0, 90, 90, 120], 

67 pbc=(1, 1, 0)) 

68 

69 n = 2 

70 a.calc = NewGPAW( 

71 mode=PW(200), 

72 convergence={'density': 1e-5}, 

73 kpts=(n, n, 1), 

74 txt=None) 

75 a.get_potential_energy() 

76 

77 eref_kn = np.array( 

78 [[-6.0938938, 31.82737621, 36.83364518, 53.28369147], 

79 [13.0202785, 28.45570036, 38.86882486, 43.44290272]]) 

80 

81 if a.calc.dft.comm.size == 1: 

82 e0, v0, v = non_self_consistent_eigenvalues(a.calc, 'HSE06') 

83 e_skn = e0 - v0 + v 

84 assert e_skn[0] == pytest.approx(eref_kn, rel=1e-5) 

85 

86 hse = NonSelfConsistentHSE06.from_dft_calculation(a.calc.dft) 

87 _, e_skn = hse.calculate(a.calc.dft.ibzwfs) 

88 assert e_skn[0] == pytest.approx(eref_kn, rel=1e-5) 

89 _, e_skn = hse.calculate(a.calc.dft.ibzwfs, na=0, nb=1) 

90 assert e_skn[0, :, 0] == pytest.approx(eref_kn[:, 0], rel=1e-5) 

91 

92 

93if __name__ == '__main__': 

94 test_2d_non_self_consistent()