Coverage for gpaw/test/big/dcdft/pbe_aims.py: 0%

1import os 

2import sys 

3import time 

4 

5import numpy as np 

6 

7import ase.db 

8from ase.utils import opencew 

9from ase.calculators.calculator import kpts2mp 

10from ase.io import Trajectory 

11from ase.calculators.aims import Aims 

12from ase.test.tasks.dcdft import DeltaCodesDFTCollection as Collection 

13 

14collection = Collection() 

15 

16if len(sys.argv) == 1: 

17 names = collection.names 

18else: 

19 names = [sys.argv[1]] 

20 

21c = ase.db.connect('dcdft_aims.db') 

22 

23# select the basis set 

24basis = 'light' 

25# basis = 'tight' 

26# basis = 'really_tight' 

27# basis = 'tier2' 

28 

29kptdensity = 16.0 # this is converged 

30kptdensity = 6.0 # just for testing 

31width = 0.01 

32 

33basis_threshold = 0.00001 

34relativistic = 'none' 

35relativistic = 1.e-12 

36relativistic = 'scalar' 

37 

38sc_accuracy_rho = 1.e-4 

39sc_accuracy_eev = 5.e-3 

40 

41if relativistic == 'none': 

42 linspace = (0.92, 1.08, 7) # eos numpy's linspace 

43else: 

44 linspace = (0.98, 1.02, 5) # eos numpy's linspace 

45linspacestr = ''.join([str(t) + 'x' for t in linspace])[:-1] 

46 

47code = 'aims' + '-' + basis + '_e' + linspacestr 

48code = code + '_k' + str(kptdensity) + '_w' + str(width) 

49code = code + '_t' + str(basis_threshold) + '_r' + str(relativistic) 

50 

51collection = Collection() 

52 

53for name in names: 

54 # save all steps in one traj file in addition to the database 

55 # we should only used the database c.reserve, but here 

56 # traj file is used as another lock ... 

57 fd = opencew(name + '_' + code + '.traj') 

58 if fd is None: 

59 continue 

60 traj = Trajectory(name + '_' + code + '.traj', 'w') 

61 atoms = collection[name] 

62 cell = atoms.get_cell() 

63 kpts = tuple(kpts2mp(atoms, kptdensity, even=True)) 

64 kwargs = {} 

65 if relativistic == 'scalar': 

66 kwargs.update({'relativistic': ['atomic_zora', relativistic]}) 

67 elif relativistic == 'none': 

68 kwargs.update({'relativistic': 'none'}) 

69 else: # e.g. 1.0e-12 

70 kwargs.update({'relativistic': ['zora', 'scalar', relativistic]}) 

71 if atoms.get_initial_magnetic_moments().any(): # spin-polarization 

72 magmom = atoms.get_initial_magnetic_moments().sum() / len(atoms) 

73 kwargs.update({'spin': 'collinear'}) 

74 # convergence problems for tier2 

75 charge_mix_param = 0.01 

76 basis_threshold = 0.00001 

77 if basis in ['tier2']: 

78 if name in ['Cr', 'Fe'] and relativistic == 'none': 

79 basis_threshold = 0.00005 

80 sc_accuracy_rho = 2.5e-3 

81 sc_accuracy_eev = 5.e-3 

82 if name in ['Mn']: 

83 charge_mix_param = 0.01 

84 basis_threshold = 0.00005 

85 sc_accuracy_rho = 2.5e-3 

86 sc_accuracy_eev = 5.e-3 

87 if relativistic == 'none': 

88 sc_accuracy_rho = 3.0e-3 

89 # loop over EOS linspace 

90 for n, x in enumerate(np.linspace(linspace[0], linspace[1], linspace[2])): 

91 id = c.reserve(name=name, basis=basis, linspacestr=linspacestr, 

92 kptdensity=kptdensity, width=width, 

93 basis_threshold=basis_threshold, 

94 relativistic=relativistic, 

95 x=x) 

96 if id is None: 

97 continue 

98 # perform EOS step 

99 atoms.set_cell(cell * x, scale_atoms=True) 

100 # set calculator 

101 atoms.calc = Aims( 

102 label=name + '_' + code + '_' + str(n), 

103 species_dir=os.path.join(os.environ['AIMS_SPECIES_DIR'], basis), 

104 xc='PBE', 

105 kpts=kpts, 

106 KS_method='elpa', 

107 sc_accuracy_rho=sc_accuracy_rho, 

108 sc_accuracy_eev=sc_accuracy_eev, 

109 occupation_type=['gaussian', width], 

110 override_relativity=True, 

111 override_illconditioning=True, 

112 basis_threshold=basis_threshold, 

113 charge_mix_param=charge_mix_param, 

114 sc_iter_limit=9000) 

115 atoms.calc.set(**kwargs) # remaining calc keywords 

116 t = time.time() 

117 atoms.get_potential_energy() 

118 c.write(atoms, 

119 name=name, basis=basis, linspacestr=linspacestr, 

120 kptdensity=kptdensity, width=width, 

121 basis_threshold=basis_threshold, 

122 relativistic=relativistic, 

123 x=x, 

124 time=time.time() - t) 

125 traj.write(atoms) 

126 del c[id]