Coverage for gpaw/test/dscf/test_dscf_lcao.py: 100%

1import pytest 

2from ase.build import molecule 

3from gpaw import GPAW 

4import gpaw.dscf as dscf 

5 

6# Ground state calculation 

7 

8 

9@pytest.mark.dscf 

10def test_dscf_dscf_lcao(): 

11 calc = GPAW(mode='lcao', 

12 basis='dzp', 

13 nbands=8, 

14 h=0.2, 

15 xc='PBE', 

16 spinpol=True, 

17 convergence={'energy': 100, 

18 'density': 1e-3, 

19 'bands': -1}) 

20 

21 CO = molecule('CO') 

22 CO.center(vacuum=3) 

23 CO.calc = calc 

24 

25 E_gs = CO.get_potential_energy() 

26 

27 # Excited state calculation 

28 

29 calc_es = GPAW(mode='lcao', 

30 basis='dzp', 

31 nbands=8, 

32 h=0.2, 

33 symmetry='off', 

34 xc='PBE', 

35 spinpol=True, 

36 convergence={'energy': 100, 

37 'density': 1e-3, 

38 'bands': -1}) 

39 

40 CO.calc = calc_es 

41 lumo = dscf.MolecularOrbital(calc, 

42 weights={0: [0, 0, 0, 1], 1: [0, 0, 0, -1]}) 

43 dscf.dscf_calculation(calc_es, [[1.0, lumo, 1]], CO) 

44 

45 E_es = CO.get_potential_energy() 

46 dE = E_es - E_gs 

47 print(dE) 

48 assert dE == pytest.approx(5.7595110076, abs=0.011)