Coverage for gpaw/test/utilities/test_eed.py: 100%

1from ase import Atom, Atoms 

2 

3from gpaw import GPAW 

4from gpaw.analyse.eed import ExteriorElectronDensity 

5 

6 

7def test_utilities_eed(in_tmp_dir): 

8 fwfname = 'H2_kpt441_wf.gpw' 

9 

10 # write first if needed 

11 s = Atoms([Atom('H'), Atom('H', [0, 0, 1])], pbc=[1, 1, 0]) 

12 s.center(vacuum=3.) 

13 c = GPAW(mode='fd', xc='PBE', h=.3, kpts=(4, 4, 1), 

14 convergence={'density': 1e-3, 'eigenstates': 1e-3}) 

15 c.calculate(s) 

16 c.write(fwfname, 'all') 

17 

18 eed = ExteriorElectronDensity(c.wfs.gd, s) 

19 eed.write_mies_weights(c.wfs)