Coverage for gpaw/test/pw/test_reallfc.py: 100%

1import numpy as np 

2import pytest 

3 

4from gpaw.grid_descriptor import GridDescriptor 

5from gpaw.spline import Spline 

6import gpaw.mpi as mpi 

7from gpaw.pw.descriptor import PWDescriptor 

8from gpaw.pw.lfc import PWLFC 

9 

10 

11@pytest.mark.ci 

12def test_pw_reallfc(): 

13 x = 2.0 

14 rc = 3.5 

15 r = np.linspace(0, rc, 100) 

16 

17 n = 40 

18 a = 8.0 

19 gd = GridDescriptor((n, n, n), (a, a, a), comm=mpi.serial_comm) 

20 

21 spos_ac = np.array([(0.15, 0.45, 0.95)]) 

22 

23 pd = PWDescriptor(45, gd, complex) 

24 pdr = PWDescriptor(45, gd) 

25 

26 for l in range(4): 

27 print(l) 

28 s = Spline.from_data(l, rc, 2 * x**1.5 / np.pi * np.exp(-x * r**2)) 

29 

30 lfc = PWLFC([[s]], pd) 

31 lfcr = PWLFC([[s]], pdr) 

32 

33 c_axi = {0: np.zeros((1, 2 * l + 1), complex)} 

34 c_axi[0][0, 0] = 1.9 

35 cr_axi = {0: np.zeros((1, 2 * l + 1))} 

36 cr_axi[0][0, 0] = 1.9 

37 

38 b = pd.zeros(1, dtype=complex) 

39 br = pdr.zeros(1) 

40 

41 lfc.set_positions(spos_ac) 

42 lfc.add(b, c_axi) 

43 lfcr.set_positions(spos_ac) 

44 lfcr.add(br, cr_axi) 

45 

46 a = pd.ifft(b[0]) 

47 ar = pdr.ifft(br[0]) 

48 assert abs(a - ar).max() == pytest.approx(0, abs=1e-14) 

49 

50 if l == 0: 

51 a = a[:, ::-1].copy() 

52 b0 = pd.fft(a) 

53 br0 = pdr.fft(a.real) 

54 

55 lfc.integrate(b0, c_axi) 

56 lfcr.integrate(br0, cr_axi) 

57 

58 assert abs(c_axi[0][0] - cr_axi[0][0]).max() < 1e-14 

59 

60 c_axiv = {0: np.zeros((1, 2 * l + 1, 3), complex)} 

61 cr_axiv = {0: np.zeros((1, 2 * l + 1, 3))} 

62 lfc.derivative(b0, c_axiv) 

63 lfcr.derivative(br0, cr_axiv) 

64 assert abs(c_axiv[0][0] - cr_axiv[0][0]).max() < 1e-14