Coverage for gpaw/test/lcao/test_wf_restart.py: 95%

1# Test that LCAO wavefunctions are available and equal after restarts 

2# in normal as well as 'all' mode 

3 

4import pytest 

5from ase.build import molecule 

6from gpaw import GPAW 

7from gpaw.mpi import world 

8 

9 

10def test_restart(in_tmp_dir, gpaw_new): 

11 if gpaw_new and world.size > 1: 

12 pytest.skip('LCAO get_ps_w_f() not parallelized') 

13 system = molecule('H2') 

14 system.center(vacuum=2.5) 

15 

16 calc = GPAW(mode='lcao', basis='sz(dzp)', h=0.3, nbands=1, txt=None) 

17 system.calc = calc 

18 system.get_potential_energy() 

19 wf = calc.get_pseudo_wave_function(0) 

20 

21 for mode in ['all', 'normal']: 

22 fname = 'lcao-restart.%s.gpw' % mode 

23 calc.write(fname, mode=dict(normal='', all='all')[mode]) 

24 

25 calc2 = GPAW(fname, txt=None) 

26 if mode == 'normal': 

27 continue 

28 wf2 = calc2.get_pseudo_wave_function(0) 

29 assert wf2 == pytest.approx(wf, abs=1e-14)