Coverage for gpaw/test/gllb/test_restart_eigenvalues.py: 100%

1import pytest 

2import numpy as np 

3from ase.build import bulk 

4from gpaw import GPAW 

5 

6 

7refs = {'GLLBSC': 

8 [[-6.96783989, 5.3992398, 5.40304598, 5.40304598, 8.50339453, 

9 8.50339453, 8.50489331, 8.7972915], 

10 [-5.53899418, -0.14491454, 4.14051678, 4.14051678, 7.89976594, 

11 10.62148051, 10.62148051, 15.47779579]], 

12 'GLLBSC:width=0.1': 

13 [[-6.90967462, 5.45874896, 5.46258594, 5.46258594, 8.56019914, 

14 8.56019914, 8.56166802, 8.8487109], 

15 [-5.48079026, -0.08685927, 4.2001473, 4.2001473, 7.95314291, 

16 10.67741742, 10.67741742, 15.53082277]], 

17 'GLLBSCM': 

18 [[-6.55170494, 5.8177223, 5.82167851, 5.82167851, 8.9114778, 

19 8.9114778, 8.9128251, 9.16145391], 

20 [-5.12306231, 0.27223217, 4.56254371, 4.56254371, 8.28319508, 

21 11.02205235, 11.02205235, 15.85416557]], 

22 'GLLBSC:metallic=1:width=0.1': 

23 [[-6.51118445, 5.85791198, 5.86187878, 5.86187878, 8.95128038, 

24 8.95128038, 8.95261673, 9.19621624], 

25 [-5.08260244, 0.3129949, 4.60331705, 4.60331705, 8.32039946, 

26 11.06096213, 11.06096213, 15.89026172]], 

27 'GLLBSC:stencil=1': 

28 [[-6.96553391, 5.39977866, 5.40347256, 5.40347256, 8.5044520, 

29 8.50445200, 8.50610892, 8.79785566], 

30 [-5.53673488, -0.14290236, 4.14161043, 4.14161043, 7.90076722, 

31 10.62164739, 10.62164739, 15.47627092]] 

32 } 

33 

34 

35@pytest.mark.gllb 

36@pytest.mark.libxc 

37@pytest.mark.parametrize('xc', ['GLLBSC', 'GLLBSC:width=0.1', 

38 'GLLBSCM', 'GLLBSC:metallic=1:width=0.1', 

39 'GLLBSC:stencil=1']) 

40def test_restart_eigenvalues(xc, in_tmp_dir): 

41 test_kpts = [[0, 0, 0], [1. / 3, 1. / 3, 1. / 3]] 

42 

43 atoms = bulk('Si') 

44 calc = GPAW(mode='lcao', 

45 basis='sz(dzp)', 

46 h=0.3, 

47 nbands=8, 

48 xc=xc, 

49 kpts={'size': (3, 3, 3), 'gamma': True}, 

50 txt='gs.out') 

51 atoms.calc = calc 

52 atoms.get_potential_energy() 

53 

54 eref_s = calc.hamiltonian.xc.response.eref_s 

55 eref_source_s = calc.hamiltonian.xc.response.eref_source_s 

56 

57 kpt_i = [0, 3] 

58 calc_kpts = calc.get_ibz_k_points()[kpt_i] 

59 assert np.allclose(calc_kpts, test_kpts, rtol=0, atol=1e-8), \ 

60 "Wrong kpt indices" 

61 eig_in = [calc.get_eigenvalues(kpt=kpt) for kpt in kpt_i] 

62 eig_in = np.array(eig_in) 

63 calc.write('gs.gpw') 

64 

65 # Check calculation against reference 

66 ref_eig_in = refs[xc] 

67 assert np.allclose(eig_in, ref_eig_in, rtol=0, atol=1e-6), \ 

68 "{} error = {}".format(xc, np.max(np.abs(eig_in - ref_eig_in))) 

69 

70 # Restart 

71 calc = GPAW('gs.gpw') 

72 calc = calc.fixed_density(kpts=test_kpts, txt='gs2.out') 

73 # Check that calculation was triggered 

74 scf = calc.scf 

75 assert scf is not None and scf.niter is not None and scf.niter > 0, \ 

76 "Test error: SCF was not run in restart" 

77 eig2_in = [calc.get_eigenvalues(kpt=kpt) for kpt in range(len(kpt_i))] 

78 eig2_in = np.array(eig2_in) 

79 

80 # Check restarted eigenvalues 

81 assert np.allclose(eig_in, eig2_in, rtol=0, atol=1e-8), \ 

82 "{} restart error = {}".format(xc, np.max(np.abs(eig_in - eig2_in))) 

83 

84 # Check that reference energy source information is restored 

85 assert eref_s == calc.hamiltonian.xc.response.eref_s 

86 assert eref_source_s == calc.hamiltonian.xc.response.eref_source_s