Coverage for gpaw/lrtddft/kssrestrictor.py: 96%

1import sys 

2from ase.units import Hartree 

3 

4 

5class KSSRestrictor: 

6 """Object to handle KSSingles restrictions""" 

7 defaults = {'eps': 0.01, 

8 'istart': 0, 

9 'jend': sys.maxsize, 

10 'energy_range': None, 

11 'from': None, 

12 'to': None} 

13 

14 def __init__(self, dictionary=None): 

15 if dictionary is None: 

16 dictionary = {} 

17 self._vals = {} 

18 self.update(dictionary) 

19 

20 def __getitem__(self, index): 

21 assert index in self.defaults 

22 return self._vals.get(index, self.defaults[index]) 

23 

24 def __setitem__(self, index, value): 

25 assert index in self.defaults 

26 self._vals[index] = value 

27 

28 def update(self, dictionary): 

29 for key, value in dictionary.items(): 

30 self[key] = value 

31 

32 def emin_emax(self): 

33 emin = -sys.float_info.max 

34 emax = sys.float_info.max 

35 if self['energy_range'] is not None: 

36 try: 

37 emin, emax = self['energy_range'] 

38 emin /= Hartree 

39 emax /= Hartree 

40 except TypeError: 

41 emax = self['energy_range'] / Hartree 

42 return emin, emax 

43 

44 @property 

45 def values(self): 

46 dct = {} 

47 dct.update(self._vals) 

48 return dct 

49 

50 def __str__(self): 

51 return str(self.values) 

52 

53 def is_good(self, ks) -> bool: 

54 """Check if Kohn-Sham single fulfills the criterion""" 

55 emin, emax = self.emin_emax() 

56 

57 ok = (ks.fij / ks.weight) > self['eps'] 

58 ok &= ks.i >= self['istart'] and ks.j <= self['jend'] 

59 ok &= ks.energy >= emin and ks.energy <= emax 

60 if self['from'] is not None: 

61 ok &= ks.i in self['from'] 

62 if self['to'] is not None: 

63 ok &= ks.j in self['to'] 

64 return ok