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

1import pytest 

2from gpaw.setup import create_setup 

3 

4 

5@pytest.mark.parametrize('symbol, M, n', 

6 [('Pd', 1, 6), # 4d -> 5s 

7 ('Fe', 3, 5), 

8 ('V', 3, 5), 

9 ('Ti', 2, 5)]) 

10def test_initial_occs(symbol, M, n): 

11 s = create_setup(symbol) 

12 f_si = s.calculate_initial_occupation_numbers(magmom=M, 

13 hund=False, 

14 charge=0, 

15 nspins=2) 

16 print(f_si) 

17 magmom = (f_si[0] - f_si[1]).sum() 

18 assert abs(magmom - M) < 1e-10 

19 N = ((f_si[0] - f_si[1]) != 0).sum() 

20 assert n == N, 'Wrong # of values have changed' 

21 

22 

23def test_ca(): 

24 """Our Ca PAW-potential only has completely filled partial waves 

25 (3s, 3p and 4s). So, a magmom of 1 can't be accomodated. GPAW 

26 should still work though! Same problem for Ne. 

27 """ 

28 from ase.data import chemical_symbols 

29 for sy in chemical_symbols: 

30 try: 

31 s = create_setup(sy) 

32 except FileNotFoundError: 

33 continue 

34 f_si = s.calculate_initial_occupation_numbers( 

35 magmom=1, hund=False, charge=0, nspins=2) 

36 print(sy, f_si)