Coverage for gpaw/test/lrtddft/test_rraman.py: 100%

1import pytest 

2from ase.build import molecule 

3 

4from gpaw import GPAW, FermiDirac 

5from gpaw.utilities.adjust_cell import adjust_cell 

6from gpaw.lrtddft import LrTDDFT 

7 

8 

9@pytest.mark.lrtddft 

10def test_lrtddft(in_tmp_dir): 

11 from ase.vibrations.resonant_raman import ResonantRamanCalculator 

12 h = 0.25 

13 H2 = molecule('H2') 

14 adjust_cell(H2, 3., h=h) 

15 H2.calc = GPAW(mode='fd', h=h, occupations=FermiDirac(width=0.2), 

16 symmetry='off') 

17 

18 rr = ResonantRamanCalculator( 

19 H2, LrTDDFT, exkwargs={'restrict': {'energy_range': 15}}) 

20 rr.run()