Coverage for gpaw/test/ralda/test_ralda_He.py: 100%

1import pytest 

2from ase import Atoms 

3 

4from gpaw import GPAW, FermiDirac 

5from gpaw.mpi import serial_comm 

6from gpaw.xc.fxc import FXCCorrelation 

7from gpaw.xc.rpa import RPACorrelation 

8 

9pytestmark = pytest.mark.usefixtures('module_tmp_path') 

10 

11 

12@pytest.fixture(scope='module') 

13def calc(): 

14 a = 3.0 

15 atoms = Atoms('He', cell=[a, a, a], pbc=True) 

16 calc = GPAW(mode=dict(name='pw', ecut=200), 

17 kpts=dict(size=(2, 2, 2), gamma=True), 

18 nbands=2, 

19 txt='gpaw.txt', 

20 occupations=FermiDirac(0.001), 

21 # FXCCorrelation needs a serial-comm GPAW object: 

22 communicator=serial_comm) 

23 atoms.calc = calc 

24 atoms.get_potential_energy() 

25 calc.diagonalize_full_hamiltonian(nbands=20) 

26 return calc 

27 

28 

29whyskip_rapbe = 'https://gitlab.com/gpaw/gpaw/-/issues/723' 

30 

31 

32@pytest.mark.rpa 

33@pytest.mark.response 

34@pytest.mark.parametrize('xc, kwargs, ref_energy', [ 

35 ('RPA', dict(nlambda=16), -0.1054), 

36 ('rALDA', dict(unit_cells=[1, 1, 2]), -0.0560), 

37 pytest.param('rAPBE', dict(unit_cells=[1, 1, 2]), -0.0523, 

38 marks=pytest.mark.skip(reason=whyskip_rapbe)), 

39 ('rALDA', dict(avg_scheme='wavevector'), -0.0241), 

40 ('rAPBE', dict(avg_scheme='wavevector'), -0.0288), 

41]) 

42def test_ralda_ralda_energy_He(in_tmp_dir, scalapack, calc, xc, kwargs, 

43 ref_energy): 

44 ecuts = [20, 30] 

45 fxc = FXCCorrelation(calc, xc=xc, ecut=ecuts, **kwargs) 

46 energy = fxc.calculate()[-1] 

47 

48 assert energy == pytest.approx(ref_energy, abs=0.001) 

49 

50 if xc == 'RPA': 

51 rpa = RPACorrelation(calc, nfrequencies=8, ecut=ecuts) 

52 E_rpa1 = rpa.calculate()[-1] 

53 assert E_rpa1 == pytest.approx(ref_energy, abs=0.001)