Coverage for gpaw/test/exx/test_exx_scf.py: 48%

1"""Test selfconsistent RSF calculation with Yukawa potential including vc.""" 

2import pytest 

3from gpaw.mpi import world 

4from ase import Atoms 

5from gpaw import GPAW, KohnShamConvergenceError 

6from gpaw.xc.hybrid import HybridXC 

7from gpaw.poisson import PoissonSolver 

8from gpaw.occupations import FermiDirac 

9from gpaw.test import gen 

10from gpaw.eigensolvers import RMMDIIS 

11from gpaw.utilities.adjust_cell import adjust_cell 

12 

13pytestmark = pytest.mark.skipif(world.size < 4, 

14 reason='world.size < 4') 

15 

16 

17@pytest.mark.old_gpaw_only 

18def test_exx_exx_scf(in_tmp_dir, add_cwd_to_setup_paths): 

19 h = 0.3 

20 

21 # No energies - simpley convergence test, esp. for 3d TM 

22 

23 # for atom in ['F', 'Cl', 'Br', 'Cu', 'Ag']: 

24 for atom in ['Ti']: 

25 gen(atom, xcname='PBE', scalarrel=False, exx=True) 

26 work_atom = Atoms(atom, [(0, 0, 0)]) 

27 adjust_cell(work_atom, 4, h=h) 

28 work_atom.translate([0.01, 0.02, 0.03]) 

29 work_atom.set_initial_magnetic_moments([2.0]) 

30 calculator = GPAW(mode='fd', 

31 convergence={'energy': 0.01, 

32 'eigenstates': 3, 

33 'density': 3}, 

34 eigensolver=RMMDIIS(), 

35 poissonsolver=PoissonSolver(use_charge_center=True), 

36 occupations=FermiDirac(width=0.0, fixmagmom=True), 

37 h=h, maxiter=35, # Up to 24 are needed by now 

38 xc=HybridXC('PBE0'), 

39 txt=atom + '-PBE0.txt') 

40 work_atom.calc = calculator 

41 try: 

42 work_atom.get_potential_energy() 

43 except KohnShamConvergenceError: 

44 pass 

45 assert calculator.scf.converged, 'Calculation not converged'