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

1import pytest 

2from ase.build import bulk 

3from numpy.testing import assert_almost_equal 

4 

5from gpaw import GPAW, PW 

6 

7 

8@pytest.mark.mgga 

9def test_full_hamiltonian(in_tmp_dir): 

10 si = bulk('Si') 

11 si.calc = GPAW(mode=PW(250), 

12 xc='TPSS', 

13 kpts={'size': (3, 3, 3), 'gamma': True}, 

14 parallel={'domain': 1}, 

15 convergence={'energy': 1e-8}, 

16 txt='si.txt') 

17 si.get_potential_energy() 

18 evals1 = si.calc.get_eigenvalues() 

19 si.calc.diagonalize_full_hamiltonian() 

20 evals2 = si.calc.get_eigenvalues() 

21 assert_almost_equal(evals1, evals2[:evals1.size])