Coverage for gpaw/test/matrix/test_eigh.py: 22%

1import pytest 

2import numpy as np 

3from gpaw.core.matrix import Matrix 

4from gpaw.mpi import world 

5 

6 

7@pytest.mark.skipif(world.size != 4, reason='size!=4') 

8def test_matrix_eigh(rng): 

9 """Test eigenvalues for different BLACS layouts. 

10 

11 See also #269. 

12 """ 

13 N = 6 

14 x = 0.01 

15 

16 A0 = Matrix(N, N, dist=(world, 1, 1), dtype=complex) 

17 

18 if world.rank == 0: 

19 A0.data[:] = np.diag(np.arange(N) + 1) 

20 A0.data += rng.uniform(-x, x, (N, N)) 

21 A0.data += A0.data.conj().T 

22 B = Matrix(N, N, data=A0.data.copy()) 

23 eigs0 = B.eigh(cc=True) 

24 else: 

25 eigs0 = np.empty(N) 

26 

27 world.broadcast(eigs0, 0) 

28 

29 A = Matrix(N, N, dist=(world, 2, 2, 2), dtype=complex) 

30 B0 = Matrix(N, N, dist=(world, 1, 1), dtype=complex) 

31 

32 for dist in [(1, 2), (2, 1), (2, 2)]: 

33 A0.redist(A) 

34 eigs = A.eigh(cc=True, scalapack=(world, *dist, 2)) 

35 assert eigs == pytest.approx(eigs0, abs=1e-13) 

36 print(world.rank, eigs) 

37 A.redist(B0) 

38 if world.rank == -1: 

39 assert abs(B0.data) == pytest.approx(abs(B.data), abs=1e-13)