Coverage for gpaw/test/lcao/test_generate_ngto.py: 100%

1import pytest 

2import numpy as np 

3 

4from gpaw.basis_data import Basis 

5from gpaw.mpi import world 

6from gpaw.lcao.generate_ngto_augmented import \ 

7 create_GTO_dictionary as GTO, create_CGTO_dictionary as CGTO, \ 

8 generate_nao_ngto_basis, read_gaussian_basis_file 

9 

10pytestmark = pytest.mark.skipif(world.size > 1, 

11 reason='world.size > 1') 

12 

13 

14def test_read_gaussian(in_tmp_dir): 

15 atom = 'Au' 

16 description = 'test description\nline2' 

17 gtos = [GTO(0, 0.2), 

18 GTO('s', 0.1), 

19 GTO(1, 0.05), 

20 CGTO(1, [9.2, 2.1, 0.54, 0.15], [0.02, 0.18, 0.3, 0.5]), 

21 CGTO(2, [0.05], [1.0])] 

22 

23 with open('gbs.txt', 'w') as f: 

24 def w(s): 

25 f.write('%s\n' % s) 

26 w('****') 

27 for desc in description.split('\n'): 

28 w(f'! {desc}') 

29 w(f'{atom} 0') 

30 w('S 1 1.00') 

31 w(' 0.2000000 1.000000D+00') 

32 w('S 1 1.00') 

33 w(' 0.1000000 1.0000000') 

34 w('P 1 1.00') 

35 w(' 0.0500000 1.0000000') 

36 w('P 4 1.00') 

37 w(' 9.200000D+00 2.000000E-02') 

38 w(' 2.100000E+00 1.800000D-01') 

39 w(' 5.400000e-01 3.000000D-01') 

40 w(' 1.500000D-01 5.000000e-01') 

41 w('D 1 1.00') 

42 w(' 0.500000D-01 1.0000000') 

43 w('****') 

44 w('This line is never read') 

45 

46 gbs_atom, gbs_description, gbs_gtos = read_gaussian_basis_file('gbs.txt') 

47 assert gbs_atom == atom 

48 assert gbs_description == description 

49 assert len(gbs_gtos) == len(gtos) 

50 for gbs_gto, gto in zip(gbs_gtos, gtos): 

51 for key in gto: 

52 assert np.allclose(gbs_gto[key], gto[key]) 

53 

54 

55def test_generate(in_tmp_dir): 

56 with open('gbs.txt', 'w') as f: 

57 def w(s): 

58 f.write('%s\n' % s) 

59 w('C 0') 

60 w('S 1 1.00') 

61 w(' 1.596000D-01 1.000000D+00') 

62 w('S 1 1.00') 

63 w(' 0.0469000 1.0000000') 

64 w('P 4 1.00') 

65 w(' 9.439000D+00 3.810900D-02') 

66 w(' 2.002000D+00 2.094800D-01') 

67 w(' 5.456000D-01 5.085570D-01') 

68 w(' 1.517000D-01 4.688420D-01') 

69 w('P 1 1.00') 

70 w(' 1.517000D-01 1.000000D+00') 

71 w('P 1 1.00') 

72 w(' 0.0404100 1.0000000') 

73 w('D 1 1.00') 

74 w(' 5.500000D-01 1.0000000') 

75 w('D 1 1.00') 

76 w(' 0.1510000 1.0000000') 

77 

78 gbs_atom, gbs_description, gtos = read_gaussian_basis_file('gbs.txt') 

79 

80 assert gbs_atom == 'C' 

81 generate_nao_ngto_basis('C', xc='LDA', nao='dzp', name='NAO+NGTO', 

82 gtos=gtos, gto_description=gbs_description) 

83 

84 basis = Basis.read_path('C', 'NAO+NGTO', 'C.NAO+NGTO.dzp.basis') 

85 assert len(basis.bf_j) == 5 + 7