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

1import pytest 

2from ase import Atom, Atoms 

3from ase.parallel import world 

4 

5from gpaw import GPAW 

6from gpaw.lrtddft import LrTDDFT 

7 

8 

9def get_H2(calculator=None): 

10 """Define H2 and set calculator if given""" 

11 R = 0.7 # approx. experimental bond length 

12 a = 3.0 

13 c = 4.0 

14 H2 = Atoms([Atom('H', (a / 2, a / 2, (c - R) / 2)), 

15 Atom('H', (a / 2, a / 2, (c + R) / 2))], 

16 cell=(a, a, c)) 

17 

18 if calculator is not None: 

19 H2.calc = calculator 

20 

21 return H2 

22 

23 

24def run_and_delete(txt): 

25 outfname = 'gpawlog.txt' 

26 calc = GPAW(mode='fd', xc='PBE', h=0.25, nbands=5, txt=outfname) 

27 calc.calculate(get_H2(calc)) 

28 exlst = LrTDDFT(calc, restrict={'eps': 0.4, 'jend': 3}, txt=txt) 

29 del calc 

30 del exlst 

31 world.barrier() 

32 

33 

34@pytest.mark.lrtddft 

35def test_log(in_tmp_dir): 

36 defname = 'gpawlog.txt' 

37 # LrTDDFT outputs to the same log like gpaw 

38 run_and_delete(txt=defname) 

39 if world.rank == 0: 

40 with open(defname) as f: 

41 string = f.read() 

42 assert 'Kohn-Sham single transitions' in string 

43 assert 'Linear response TDDFT calculation' in string 

44 world.barrier() 

45 

46 # silent LrTDDFT 

47 run_and_delete(txt=None) 

48 if world.rank == 0: 

49 with open(defname) as f: 

50 assert 'RPA kss[0]' not in f.read() 

51 world.barrier() 

52 

53 # output to own file 

54 ownfname = 'lrtddftlog.txt' 

55 run_and_delete(txt=ownfname) 

56 

57 if world.rank == 0: 

58 with open(defname) as f: 

59 assert 'Linear response TDDFT calculation' not in f.read() 

60 with open(ownfname) as f: 

61 string = f.read() 

62 assert 'Kohn-Sham single transitions' in string 

63 assert 'Linear response TDDFT calculation' in string 

64 world.barrier()