Coverage for gpaw/test/pathological/test_lcao_spos_derivative.py: 100%

1import numpy as np 

2from ase.build import bulk 

3 

4from gpaw import GPAW, FermiDirac, Mixer 

5 

6 

7def test_pathological_lcao_spos_derivative(in_tmp_dir): 

8 atoms = bulk('Si', 'diamond', a=5.4834322363595565) 

9 atoms *= (3, 3, 3) 

10 atoms.calc = GPAW( 

11 gpts=(32, 32, 32), 

12 mixer=Mixer(0.5, 5, 50.0), 

13 txt='grumble.txt', 

14 kpts=(2, 1, 1), 

15 mode='lcao', 

16 basis='sz(dzp)', 

17 xc='oldLDA', 

18 occupations=FermiDirac(0.01)) 

19 f = atoms.get_forces() 

20 fmax = np.abs(f).max() 

21 print('maxforce', fmax) 

22 assert fmax < 0.05 # 0.03 normally, 2.7 with bug 

23 # fmax can be converged much closer to 0 with better grid/SCF convergence.