Coverage for /builds/alexhroom/ase/ase/dft/__init__.py: 94.44%

1import numpy as np 

2try: 

3 from numpy import trapezoid # NumPy 2.0.0 

4except ImportError: 

5 from numpy import trapz as trapezoid 

6 

7from ase.dft.dos import DOS 

8from ase.dft.kpoints import monkhorst_pack 

9 

10__all__ = ['DOS', 'monkhorst_pack'] 

11 

12 

13def get_distribution_moment(x, y, order=0): 

14 """Return the moment of nth order of distribution. 

15 

16 1st and 2nd order moments of a band correspond to the band's 

17 center and width respectively. 

18 

19 For integration, the trapezoid rule is used. 

20 """ 

21 

22 x = np.asarray(x) 

23 y = np.asarray(y) 

24 

25 if order == 0: 

26 return trapezoid(y, x) 

27 elif isinstance(order, int): 

28 return trapezoid(x**order * y, x) / trapezoid(y, x) 

29 elif hasattr(order, '__iter__'): 

30 return [get_distribution_moment(x, y, n) for n in order] 

31 else: 

32 raise ValueError(f'Illegal order: {order}')