Coverage for gpaw/test/rsf_yukawa/test_rsf_general.py: 95%

1"""Check for tunability of gamma for yukawa potential.""" 

2import pytest 

3from ase import Atoms 

4from gpaw import GPAW 

5from gpaw.utilities.adjust_cell import adjust_cell 

6from gpaw.eigensolvers import RMMDIIS 

7from gpaw.xc.hybrid import HybridXC 

8from gpaw.occupations import FermiDirac 

9from gpaw.test import gen 

10import gpaw.cgpaw as cgpaw 

11 

12 

13@pytest.mark.hybrids 

14def test_rsf_yukawa_rsf_general(in_tmp_dir, add_cwd_to_setup_paths): 

15 libxc_version = getattr(cgpaw, 'libxc_version', '2.x.y') 

16 if int(libxc_version.split('.')[0]) < 3: 

17 from unittest import SkipTest 

18 raise SkipTest 

19 

20 for atom in ['Be']: 

21 gen(atom, xcname='PBE', scalarrel=True, exx=True, 

22 yukawa_gamma=0.83, gpernode=149) 

23 

24 h = 0.35 

25 be = Atoms('Be', positions=[[0, 0, 0]]) 

26 adjust_cell(be, 3.0, h=h) 

27 

28 c = {'energy': 0.05, 'eigenstates': 0.05, 'density': 0.05} 

29 

30 IP = 8.79 

31 

32 xc = HybridXC('LCY-PBE', omega=0.83) 

33 fname = 'Be_rsf.gpw' 

34 

35 calc = GPAW(mode='fd', txt='Be.txt', xc=xc, convergence=c, 

36 eigensolver=RMMDIIS(), h=h, 

37 occupations=FermiDirac(width=0.0), spinpol=False) 

38 be.calc = calc 

39 energy_083 = be.get_potential_energy() 

40 (eps_homo, eps_lumo) = calc.get_homo_lumo() 

41 assert eps_homo == pytest.approx(-IP, abs=0.15) 

42 xc2 = 'LCY-PBE' 

43 energy_075 = calc.get_xc_difference(HybridXC(xc2)) 

44 assert energy_083 - energy_075 == pytest.approx(21.13, abs=0.2) 

45 calc.write(fname) 

46 calc2 = GPAW(fname) 

47 xc = calc2.hamiltonian.xc 

48 assert xc.name == 'LCY-PBE', 'wrong name for functional' 

49 assert xc.omega == 0.83, 'wrong value for RSF omega'