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

1import os 

2import sys 

3import time 

4 

5import numpy as np 

6 

7import ase.db 

8from ase.units import Rydberg 

9from ase.utils import opencew 

10from ase.calculators.calculator import kpts2mp 

11from ase.io import Trajectory 

12from ase.calculators.abinit import Abinit 

13from ase.test.tasks.dcdft import DeltaCodesDFTCollection as Collection 

14 

15collection = Collection() 

16 

17if len(sys.argv) == 1: 

18 names = collection.names 

19else: 

20 names = [sys.argv[1]] 

21 

22c = ase.db.connect('dcdft_abinit_paw.db') 

23 

24ecut = 100 

25pawecutdg = 300 

26 

27kptdensity = 16.0 # this is converged 

28kptdensity = 6.0 # just for testing 

29width = 0.01 

30ecutsm = 0.0 

31fband = 1.5 

32tolsym = 1.e-12 

33 

34linspace = (0.98, 1.02, 5) # eos numpy's linspace 

35linspacestr = ''.join([str(t) + 'x' for t in linspace])[:-1] 

36 

37code = 'abinit' + '-' + '_c' + str(ecut) + str(pawecutdg) + '_e' + linspacestr 

38code = (code + '_k' + str(kptdensity) + '_w' + str(width) + '_s' + 

39 str(ecutsm) + '_t' + str(tolsym)) 

40 

41for name in names: 

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

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

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

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

46 if fd is None: 

47 continue 

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

49 atoms = collection[name] 

50 if name == 'Mn': # fails to find the right magnetic state 

51 atoms.set_initial_magnetic_moments([10., 20., -10., -20.]) 

52 if name == 'Co': # fails to find the right magnetic state 

53 atoms.set_initial_magnetic_moments([10., 10.]) 

54 if name == 'Ni': # fails to find the right magnetic state 

55 atoms.set_initial_magnetic_moments([10., 10., 10., 10.]) 

56 cell = atoms.get_cell() 

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

58 kwargs = {} 

59 # loop over EOS linspace 

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

61 id = c.reserve(name=name, ecut=ecut, pawecutdg=pawecutdg, 

62 linspacestr=linspacestr, 

63 kptdensity=kptdensity, width=width, ecutsm=ecutsm, 

64 fband=fband, tolsym=tolsym, 

65 x=x) 

66 if id is None: 

67 continue 

68 # perform EOS step 

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

70 # set calculator 

71 atoms.calc = Abinit( 

72 pps='paw', # uses highest valence 

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

74 xc='PBE', 

75 kpts=kpts, 

76 ecut=ecut * Rydberg, 

77 pawecutdg=pawecutdg * Rydberg, 

78 occopt=3, 

79 tsmear=width, 

80 ecutsm=ecutsm, 

81 toldfe=1.0e-6, 

82 nstep=900, 

83 pawovlp=-1, # bypass overlap check 

84 fband=fband, 

85 # https://forum.abinit.org/viewtopic.php?f=8&t=35 

86 chksymbreak=0, 

87 tolsym=tolsym, 

88 prtwf=0, 

89 prtden=0, 

90 ) 

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

92 t = time.time() 

93 atoms.get_potential_energy() 

94 c.write(atoms, 

95 name=name, ecut=ecut, pawecutdg=pawecutdg, 

96 linspacestr=linspacestr, 

97 kptdensity=kptdensity, width=width, ecutsm=ecutsm, 

98 fband=fband, tolsym=tolsym, 

99 x=x, 

100 time=time.time() - t) 

101 traj.write(atoms) 

102 wfk = name + '_' + code + '_' + str(n) + 'o_WFK' 

103 if os.path.exists(wfk): 

104 os.remove(wfk) 

105 del c[id]