Coverage for gpaw/test/lrtddft2/test_Al2.py: 90%

1import pytest 

2from gpaw import GPAW, FermiDirac 

3from gpaw.mpi import world, size, rank 

4from gpaw.lrtddft2 import LrTDDFT2 

5from gpaw.lrtddft2.lr_communicators import LrCommunicators 

6from ase.atoms import Atoms 

7 

8 

9@pytest.mark.lrtddft 

10def test_lrtddft2_Al2(in_tmp_dir): 

11 debug = False 

12 restart_file = 'Al2_gs.gpw' 

13 

14 d = 2.563 

15 atoms = Atoms('Al2', positions=((0, 0, 0), 

16 (0, 0, d))) 

17 atoms.center(4.0) 

18 calc = GPAW(mode='fd', h=0.24, eigensolver='cg', basis='dzp', 

19 occupations=FermiDirac(width=0.01), 

20 convergence={'eigenstates': 4.0e-5, 

21 'density': 1.0e-2, 

22 'bands': 'all'}, 

23 nbands=20) 

24 atoms.calc = calc 

25 atoms.get_potential_energy() 

26 calc.write(restart_file, mode='all') 

27 

28 # Try to run parallel over eh-pairs 

29 if size % 2 == 0: 

30 eh_size = 2 

31 domain_size = size // eh_size 

32 else: 

33 eh_size = 1 

34 domain_size = size 

35 

36 lr_comms = LrCommunicators(world, domain_size, eh_size) 

37 

38 calc = GPAW(restart_file, 

39 communicator=lr_comms.dd_comm) 

40 de = 3.0 

41 lr = LrTDDFT2('Al2_lri', 

42 calc, 

43 fxc='PBE', 

44 max_energy_diff=de, 

45 lr_communicators=lr_comms 

46 ) 

47 w, S, R, Sx, Sy, Sz = lr.get_transitions(max_energy=1e9, units='au') 

48 

49 e0_1 = w[0] 

50 e1_1 = w[-1] 

51 # Continue with larger de 

52 de = 4.5 

53 lr = LrTDDFT2('Al2_lri', 

54 calc, 

55 fxc='PBE', 

56 max_energy_diff=de, 

57 lr_communicators=lr_comms) 

58 w, S, R, Sx, Sy, Sz = lr.get_transitions(max_energy=1e9, units='au') 

59 e0_2 = w[0] 

60 e1_2 = w[-1] 

61 # Continue with smaller de 

62 de = 2.5 

63 lr = LrTDDFT2('Al2_lri', 

64 calc, 

65 fxc='PBE', 

66 max_energy_diff=de, 

67 lr_communicators=lr_comms) 

68 w, S, R, Sx, Sy, Sz = lr.get_transitions(max_energy=1e9, units='au') 

69 e0_3 = w[0] 

70 e1_3 = w[-1] 

71 

72 if debug and rank == 0: 

73 print(e0_1, e1_1) 

74 print(e0_2, e1_2) 

75 print(e0_3, e1_3) 

76 

77 tol = 5.0e-8 

78 assert e0_1 == pytest.approx(e0_2, abs=tol) 

79 assert e0_1 == pytest.approx(e0_3, abs=tol) 

80 tol = 1.0e-3 

81 assert e0_1 == pytest.approx(0.00105074187176, abs=tol) 

82 assert e1_1 == pytest.approx(0.183188157301, abs=tol) 

83 assert e1_2 == pytest.approx(0.194973135812, abs=tol) 

84 assert e1_3 == pytest.approx(0.120681529342, abs=tol)