Coverage for gpaw/test/lcao/test_lcao_projections.py: 100%

1import numpy as np 

2import pytest 

3from ase.build import molecule 

4 

5from gpaw import GPAW 

6from gpaw.lcao.projected_wannier import get_lcao_projections_HSP 

7from gpaw.poisson import FDPoissonSolver 

8 

9 

10@pytest.mark.legacy 

11def test_lcao_lcao_projections(): 

12 atoms = molecule('C2H2') 

13 atoms.center(vacuum=3.0) 

14 calc = GPAW(mode='fd', 

15 gpts=(32, 32, 48), 

16 poissonsolver=FDPoissonSolver(), 

17 eigensolver='rmm-diis') 

18 atoms.calc = calc 

19 atoms.get_potential_energy() 

20 

21 V_qnM, H_qMM, S_qMM, P_aqMi = get_lcao_projections_HSP( 

22 calc, bfs=None, spin=0, projectionsonly=False) 

23 

24 # Test H and S 

25 eig = sorted(np.linalg.eigvals(np.linalg.solve(S_qMM[0], H_qMM[0])).real) 

26 eig_ref = np.array([-17.87913099255579, -13.24870583835115, 

27 -11.431118704888123, -7.125564231198733, 

28 -7.1255642311987195, 0.5929813570452659, 

29 0.5929813570454503, 3.925217670277378, 

30 7.451140780537926, 26.734705668744386]) 

31 print(eig) 

32 assert np.allclose(eig, eig_ref)