Coverage for gpaw/test/directopt/test_constraints_directopt_lcao_sic.py: 97%

1import pytest 

2 

3from gpaw import GPAW 

4import numpy as np 

5from gpaw.mpi import world 

6 

7 

8@pytest.mark.old_gpaw_only 

9@pytest.mark.do 

10def test_constraints_directopt_lcao_sic(in_tmp_dir, gpw_files): 

11 """ 

12 test Perdew-Zunger Self-Interaction 

13 Correction in LCAO mode using DirectMin 

14 :param in_tmp_dir: 

15 :return: 

16 """ 

17 if world.size == 8: 

18 pytest.skip('See #1406') 

19 calc = GPAW(gpw_files['h2o_cdo_lcao_sic']) 

20 H2O = calc.atoms 

21 H2O.calc = calc 

22 

23 test_restart = True 

24 if test_restart: 

25 from gpaw import restart 

26 calc.write('h2o.gpw', mode='all') 

27 H2O, calc = restart('h2o.gpw', txt='-') 

28 H2O.calc.results.pop('energy') 

29 H2O.calc.scf.converged = False 

30 calc.set(eigensolver={'name': 'etdm-lcao', 

31 'functional': {'name': 'PZ-SIC', 

32 'scaling_factor': (0.5, 0.5)}, 

33 'need_init_orbs': False}) 

34 e = H2O.get_potential_energy() 

35 niter = calc.get_number_of_iterations() 

36 assert niter == pytest.approx(3, abs=3) 

37 assert e == pytest.approx(-12.16353, abs=1.0e-3) 

38 

39 homo = 3 

40 lumo = 4 

41 a = 0.5 * np.pi 

42 c = calc.wfs.kpt_u[0].C_nM.copy() 

43 calc.wfs.kpt_u[0].C_nM[homo] = np.cos(a) * c[homo] + np.sin(a) * c[lumo] 

44 calc.wfs.kpt_u[0].C_nM[lumo] = np.cos(a) * c[lumo] - np.sin(a) * c[homo] 

45 

46 calc.set(eigensolver={'name': 'etdm-lcao', 

47 'functional': {'name': 'PZ-SIC', 

48 'scaling_factor': (0.5, 0.5)}, 

49 'constraints': [[[homo], [lumo]]], 

50 'need_init_orbs': False}) 

51 

52 e = H2O.get_potential_energy() 

53 

54 assert e == pytest.approx(24.24718, abs=0.1)