Coverage for /builds/debichem-team/python-ase/ase/dft/__init__.py: 93.33%

1import numpy as np 

2from scipy.integrate import trapezoid 

3 

4from ase.dft.dos import DOS 

5from ase.dft.kpoints import monkhorst_pack 

6 

7__all__ = ['DOS', 'monkhorst_pack'] 

8 

9 

10def get_distribution_moment(x, y, order=0): 

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

12 

13 1st and 2nd order moments of a band correspond to the band's 

14 center and width respectively. 

15 

16 For integration, the trapezoid rule is used. 

17 """ 

18 

19 x = np.asarray(x) 

20 y = np.asarray(y) 

21 

22 if order == 0: 

23 return trapezoid(y, x) 

24 elif isinstance(order, int): 

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

26 elif hasattr(order, '__iter__'): 

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

28 else: 

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