Coverage for gpaw/test/test_vdwradii.py: 100%

1from gpaw.analyse.vdwradii import vdWradii 

2 

3# data from A. Bondi, J. Phys. Chem. 68 (1964) 441 

4 

5 

6def test_vdwradii(): 

7 data_Bondi = { # units Anstrom 

8 'He': 1.40, 

9 'Ne': 1.54, 

10 'Ar': 1.88, 

11 'Kr': 2.02, 

12 'Xe': 2.16 

13 } 

14 # data from Felix Hanke (FHI-AIMS ?) 

15 data_Hanke = { # units Anstrom 

16 'H': 1.640449351, 

17 'C': 1.8997461838999998, 

18 'N': 1.7674518813999998, 

19 'O': 1.6880752998999997, 

20 'Cu': 1.9897063095999996, 

21 } 

22 for symbol in ['He', 'Ne', 'Ar', 'Kr', 'H', 'C', 'N', 'O', 'Cu']: 

23 R = vdWradii([symbol], 'PBE')[0] 

24 if symbol in data_Bondi: 

25 Rref = data_Bondi[symbol] 

26 else: 

27 Rref = data_Hanke[symbol] 

28 error = abs(R - Rref) 

29 print("symbol, R, Rref, error:", symbol, R, Rref, error) 

30 assert error < 0.05