Coverage for gpaw/test/rpa/test_rpa_energy_Ni.py: 100%

1import pytest 

2from ase.build import bulk 

3from gpaw import GPAW, FermiDirac 

4from gpaw.mpi import serial_comm 

5from gpaw.xc.rpa import RPACorrelation 

6from gpaw.xc.fxc import FXCCorrelation 

7 

8 

9@pytest.mark.rpa 

10@pytest.mark.response 

11def test_rpa_rpa_energy_Ni(in_tmp_dir): 

12 Ni = bulk('Ni', 'fcc') 

13 Ni.set_initial_magnetic_moments([0.7]) 

14 

15 calc = GPAW(mode='pw', 

16 kpts=(3, 3, 3), 

17 occupations=FermiDirac(0.001), 

18 setups={'Ni': '10'}, 

19 communicator=serial_comm) 

20 Ni.calc = calc 

21 Ni.get_potential_energy() 

22 calc.diagonalize_full_hamiltonian(nbands=50) 

23 

24 rpa = RPACorrelation(calc, nfrequencies=8, skip_gamma=True, ecut=[50]) 

25 E_rpa = rpa.calculate() 

26 

27 fxc = FXCCorrelation(calc, nlambda=16, nfrequencies=8, skip_gamma=True, 

28 ecut=[50]) 

29 E_fxc = fxc.calculate() 

30 

31 assert E_rpa == pytest.approx(-7.826, abs=0.01) 

32 assert E_fxc == pytest.approx(-7.826, abs=0.01)