Coverage for gpaw/test/sic/test_gmf_lcaosic.py: 76%

1import pytest 

2 

3from gpaw import GPAW 

4import numpy as np 

5 

6 

7@pytest.mark.old_gpaw_only 

8@pytest.mark.sic 

9def test_gmf_lcaosic(in_tmp_dir, gpw_files): 

10 """ 

11 test Perdew-Zunger Self-Interaction 

12 Correction in LCAO mode using DirectMin 

13 :param in_tmp_dir: 

14 :return: 

15 """ 

16 calc = GPAW(gpw_files['h2o_gmf_lcaosic']) 

17 H2O = calc.atoms 

18 H2O.calc = calc 

19 e = H2O.get_potential_energy() 

20 f = H2O.get_forces() 

21 

22 f_num = np.array([[-8.01206297e+00, -1.51553367e+01, 3.60670227e-03], 

23 [1.42287594e+01, -9.81724693e-01, -5.09333905e-04], 

24 [-4.92299436e+00, 1.55306540e+01, 2.12438557e-03]]) 

25 

26 numeric = False 

27 if numeric: 

28 from gpaw.test import calculate_numerical_forces 

29 f_num = calculate_numerical_forces(H2O, 0.001) 

30 print('Numerical forces') 

31 print(f_num) 

32 print(f - f_num, np.abs(f - f_num).max()) 

33 

34 assert e == pytest.approx(-2.007241, abs=1.0e-3) 

35 assert f == pytest.approx(f_num, abs=0.75)