Coverage for gpaw/test/lcaotddft/test_rremission.py: 100%

1import pytest 

2import numpy as np 

3 

4from gpaw.lcaotddft import LCAOTDDFT 

5from gpaw.lcaotddft.dipolemomentwriter import DipoleMomentWriter 

6from gpaw.lcaotddft.qed import RRemission 

7from gpaw.tddft.spectrum import read_td_file_data 

8from gpaw.tddft.units import as_to_au 

9 

10 

11@pytest.mark.rttddft 

12def test_rremission(gpw_files, in_tmp_dir): 

13 dt = 40 

14 niter = 20 

15 

16 env = {'environment': 'waveguide', 

17 'quantization_plane': 0.5, 

18 'cavity_polarization': [0, 0, 1]} 

19 td_calc = LCAOTDDFT(gpw_files['na2_tddft_dzp'], 

20 rremission=RRemission(env), 

21 propagator={'name': 'scpc', 'tolerance': 1e-0}) 

22 DipoleMomentWriter(td_calc, 'dm.dat') 

23 td_calc.absorption_kick([0.0, 0.0, 1e-5]) 

24 td_calc.propagate(dt, niter) 

25 

26 times = np.arange(0, dt * (niter + 0.1), dt) * as_to_au 

27 times = np.concatenate(([0], times)) # One inital zero before the kick 

28 data = np.loadtxt('dm.dat') 

29 

30 # Check times in data file 

31 np.testing.assert_allclose(data[:, 0], times) 

32 

33 # Check norm and x, y components 

34 np.testing.assert_allclose(data[:, 1:4], 0, atol=1e-10) 

35 

36 # Check z component 

37 ref_i = [ 

38 -3.982847629258e-14, 

39 -3.914902027642e-14, 

40 3.419488131280e-05, 

41 6.328738771521e-05, 

42 8.608533242884e-05, 

43 1.032870345833e-04, 

44 1.156375187581e-04, 

45 1.238315688509e-04, 

46 1.285064383632e-04, 

47 1.302401811969e-04, 

48 1.295514557099e-04, 

49 1.269006285844e-04, 

50 1.226921048004e-04, 

51 1.172777277082e-04, 

52 1.109610266703e-04, 

53 1.040020450314e-04, 

54 9.662244521506e-05, 

55 8.901056071782e-05, 

56 8.132605402745e-05, 

57 7.370387298427e-05, 

58 6.625729128738e-05, 

59 5.907997327753e-05, 

60 ] 

61 

62 np.testing.assert_allclose(data[:, 4], ref_i, atol=1e-10) 

63 

64 """ 

65 Restart check for rremission. Does restarting change the outcome? 

66 """ 

67 

68 env = {'environment': 'waveguide', 

69 'quantization_plane': 0.5, 

70 'cavity_polarization': [0, 0, 1]} 

71 td_calc = LCAOTDDFT(gpw_files['na2_tddft_dzp'], 

72 rremission=RRemission(env), 

73 propagator={'name': 'scpc', 'tolerance': 1e-0}) 

74 DipoleMomentWriter(td_calc, 'dm_rrsplit.dat') 

75 td_calc.absorption_kick([0.0, 0.0, 1e-5]) 

76 td_calc.propagate(40, 10) 

77 td_calc.write('td_rrsplit0.gpw', mode='all') 

78 

79 td_calc_restart = LCAOTDDFT('td_rrsplit0.gpw') 

80 DipoleMomentWriter(td_calc_restart, 'dm_rrsplit.dat') 

81 td_calc_restart.propagate(40, 10) 

82 

83 dipole_full = read_td_file_data('dm.dat')[1][-10:] 

84 dipole_restart = read_td_file_data('dm_rrsplit.dat',)[1][-10:] 

85 assert np.allclose(dipole_full, dipole_restart) 

86 

87 

88@pytest.mark.ci 

89def test_legacy_parameters(): 

90 quantization_plane = 0.5 

91 cavity_polarization = [0, 0, 1] 

92 env = {'environment': 'waveguide', 

93 'quantization_plane': quantization_plane, 

94 'cavity_polarization': cavity_polarization} 

95 

96 # The proper way of setting up the RRemission 

97 rr = RRemission(env) 

98 

99 # The legacy way 

100 with pytest.warns(FutureWarning): 

101 rr_legacy = RRemission(quantization_plane, cavity_polarization) 

102 

103 # The environment should be the same 

104 assert rr.environment.todict() == rr_legacy.environment.todict()