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

1from ase.build import molecule 

2from gpaw import GPAW, PW 

3from gpaw.mpi import world 

4 

5 

6def test_pw_h(in_tmp_dir): 

7 a = molecule('H', pbc=1) 

8 a.center(vacuum=2) 

9 

10 comm = world.new_communicator([world.rank]) 

11 e0 = 0.0 

12 a.calc = GPAW(mode=PW(250), 

13 communicator=comm, 

14 txt=None) 

15 e0 = a.get_potential_energy() 

16 e0 = world.sum_scalar(e0) / world.size 

17 a.calc = GPAW(mode=PW(250), 

18 eigensolver='rmm-diis', 

19 basis='szp(dzp)', 

20 txt='%d.txt' % world.size) 

21 e = a.get_potential_energy() 

22 f = a.get_forces() 

23 assert abs(e - e0) < 3e-4, e - e0 

24 assert abs(f).max() < 1e-10, f