Coverage for gpaw/test/radial/test_pseudize.py: 100%

1import numpy as np 

2from gpaw.atom.radialgd import EquidistantRadialGridDescriptor 

3 

4 

5def test_smoothness(): 

6 """Make sure pseudize_smooth() produces the most smooth function.""" 

7 rgd = EquidistantRadialGridDescriptor(0.05, 200) 

8 r = rgd.r_g 

9 

10 a = 3.0 

11 l = 0 

12 ecut = 10 

13 Gcut = (2 * ecut)**0.5 

14 gc = 20 

15 

16 f0 = np.exp(-a * r**2) 

17 f1, _ = rgd.pseudize_normalized(f0, gc, l, 4) 

18 f2, _ = rgd.pseudize(f0, gc, l, 4) 

19 f3, _ = rgd.pseudize_smooth(f0, gc, l, 4, Gcut) 

20 

21 # Calculate weight of large wave vectors (G > Gcut): 

22 weights = [] 

23 for f in [f0, f1, f2, f3]: 

24 x, ft = rgd.fft(f * r, l=l) 

25 weights.append(((x * ft)[x > Gcut]**2).sum()) 

26 

27 print(weights) 

28 assert (np.diff(weights) < 0).all()