Coverage for gpaw/test/sic/test_lcaosic.py: 83%

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_lcaosic(in_tmp_dir, gpw_files): 

10 """ 

11 Test Perdew-Zunger Self-Interaction 

12 Correction in LCAO mode using ETDM 

13 :param in_tmp_dir: 

14 :return: 

15 """ 

16 

17 # Water molecule: 

18 calc = GPAW(gpw_files['h2o_lcaosic']) 

19 H2O = calc.atoms 

20 H2O.calc = calc 

21 e = H2O.get_potential_energy() 

22 f = H2O.get_forces() 

23 

24 assert e == pytest.approx(-12.16352, abs=1e-3) 

25 

26 f2 = np.array([[-4.21747862, -4.63118948, 0.00303988], 

27 [5.66636141, -0.51037693, -0.00049136], 

28 [-1.96478031, 5.4043045, -0.0006107]]) 

29 assert f2 == pytest.approx(f, abs=0.1) 

30 

31 numeric = False 

32 if numeric: 

33 from gpaw.test import calculate_numerical_forces 

34 f_num = calculate_numerical_forces(H2O, 0.001) 

35 print('Numerical forces') 

36 print(f_num) 

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

38 

39 calc.write('h2o.gpw', mode='all') 

40 from gpaw import restart 

41 H2O, calc = restart('h2o.gpw', txt='-') 

42 H2O.positions += 1.0e-6 

43 f3 = H2O.get_forces() 

44 niter = calc.get_number_of_iterations() 

45 assert niter == pytest.approx(4, abs=3) 

46 assert f2 == pytest.approx(f3, abs=0.1)