Coverage for gpaw/test/generic/test_si.py: 100%

1from gpaw import GPAW 

2import pytest 

3import numpy as np 

4 

5 

6def test_generic_si(in_tmp_dir, gpw_files): 

7 calc = GPAW(gpw_files['si8_fd']) 

8 eigs = calc.get_eigenvalues(kpt=0) 

9 e1 = calc.get_potential_energy() 

10 

11 calc = GPAW(gpw_files['si8_fd']).fixed_density() 

12 eigs2 = calc.get_eigenvalues(kpt=0) 

13 print('Orginal', eigs) 

14 print('Fixdensity', eigs2) 

15 print('Difference', eigs2 - eigs) 

16 

17 assert np.fabs(eigs2 - eigs)[:-1].max() < 3e-5 

18 assert e1 == pytest.approx(-36.767, abs=0.003)