Coverage for gpaw/test/fd_ops/test_gd.py: 100%

1import pytest 

2import numpy as np 

3from gpaw.grid_descriptor import GridDescriptor 

4 

5 

6def test_fd_ops_gd(): 

7 gd = GridDescriptor([4, 4, 4]) 

8 a = gd.empty(dtype=complex) 

9 a[:] = 1.0 

10 assert gd.integrate(a.real, a.real) == 1.0 

11 

12 def mic(r_v, pbc_c): 

13 "Mnimal image convention in an [1.0] * 3 unit cell" 

14 r_c = r_v % 1.0 

15 r_c -= (2 * r_c).astype(int) 

16 return np.where(pbc_c, r_c, r_v) 

17 

18 pbc_c = [1, 1, 0] 

19 gd = GridDescriptor([10] * 3, cell_cv=[1.] * 3, pbc_c=pbc_c) 

20 # Point outside box in non-periodic direction should stay 

21 r_v = np.array([0.01, 2.49, 0.01]) 

22 dr_cG = gd.get_grid_point_distance_vectors(r_v) 

23 assert dr_cG[:, 0, 0, 0] == pytest.approx( 

24 mic(np.dot(gd.h_cv, gd.beg_c) - r_v, pbc_c), abs=1e-15) 

25 # Point outside box in periodic direction should be folded inside 

26 r_v = np.array([2.49, 0.01, 0.01]) 

27 dr_cG = gd.get_grid_point_distance_vectors(r_v) 

28 assert dr_cG[:, 0, 0, 0] == pytest.approx( 

29 mic(np.dot(gd.h_cv, gd.beg_c) - r_v, pbc_c), abs=1e-15) 

30 

31 

32@pytest.mark.serial 

33def test_nonorthogonal_distances(): 

34 """test distance vectors in non-orthogonal cells""" 

35 cell_cv = np.eye(3) 

36 cell_cv[0, 1] = 1 

37 

38 gd = GridDescriptor([2, 4, 1], cell_cv) 

39 r_vG = gd.get_grid_point_distance_vectors((0, 0, 0)) 

40 

41 assert r_vG[1, 1].reshape(4) == pytest.approx([-0.5, -0.25, -1., -0.75])