Coverage for gpaw/test/directopt/test_mom_directopt_lcao_spinpaired.py: 100%

1import numpy as np 

2import pytest 

3from gpaw import GPAW 

4from gpaw.mom import prepare_mom_calculation 

5from gpaw.directmin.tools import excite 

6 

7 

8@pytest.mark.mom 

9@pytest.mark.do 

10def test_mom_directopt_lcao_spinpaired(in_tmp_dir, gpw_files): 

11 calc = GPAW(gpw_files['c2h4_do_lcao']) 

12 atoms = calc.atoms 

13 atoms.calc = calc 

14 

15 f_sn = excite(calc, 0, 0, spin=(0, 0)) 

16 f_sn[0] /= 2 

17 

18 prepare_mom_calculation(calc, atoms, f_sn) 

19 # This fails if the memory of the search direction 

20 # algorithm is not erased 

21 e = atoms.get_potential_energy() 

22 

23 calc.wfs.occupations.initialize_reference_orbitals() 

24 calc.wfs.calculate_occupation_numbers(calc.density.fixed) 

25 

26 # These fail if the OccupationsMOM.numbers are not updated correctly 

27 assert np.all(calc.get_occupation_numbers() <= 2.0) 

28 assert e == pytest.approx(-21.38257404436053, abs=0.01)