Coverage for gpaw/test/lcao/test_pair_and_coulomb.py: 100%

1import pytest 

2import numpy as np 

3import pickle 

4 

5from gpaw.lcao.tools import makeU, makeV 

6from gpaw import restart 

7from gpaw.lcao.pwf2 import LCAOwrap 

8from gpaw.mpi import world, rank, serial_comm 

9 

10pytestmark = pytest.mark.skipif(world.size > 1, 

11 reason='world.size > 1') 

12 

13 

14@pytest.mark.legacy 

15def test_lcao_pair_and_coulomb(gpw_files, in_tmp_dir): 

16 if rank == 0: 

17 atoms, calc = restart(gpw_files['h2_lcao_pair'], 

18 txt=None, communicator=serial_comm) 

19 lcao = LCAOwrap(calc) 

20 H = lcao.get_hamiltonian() 

21 S = lcao.get_overlap() 

22 with open('lcao_pair_hs.pckl', 'wb') as fd: 

23 pickle.dump((H, S), fd, 2) 

24 # indices = get_bfi2(symbols, basis, scat) 

25 indices = range(2) 

26 lcao.get_xc(indices=indices).dump('lcao_pair_xc.pckl') 

27 lcao.get_Fcore(indices=indices).dump('lcao_pair_Fcore.pckl') 

28 w_wG = lcao.get_orbitals(indices=indices) 

29 P_awi = lcao.get_projections(indices=indices) 

30 with open('lcao_pair_w_wG__P_awi.pckl', 'wb') as fd: 

31 pickle.dump((w_wG, P_awi), fd, 2) 

32 

33 world.barrier() 

34 makeU(gpw_files['h2_lcao_pair'], 

35 'lcao_pair_w_wG__P_awi.pckl', 

36 'lcao_pair_eps_q__U_pq.pckl', 

37 1.0e-5, 

38 dppname='lcao_pair_D_pp.pckl') 

39 

40 world.barrier() 

41 makeV(gpw_files['h2_lcao_pair'], 

42 'lcao_pair_w_wG__P_awi.pckl', 

43 'lcao_pair_eps_q__U_pq.pckl', 

44 'lcao_pair_V_qq.pckl', 

45 'lcao_pair_V_qq.log', 

46 False) 

47 

48 world.barrier() 

49 V_qq = np.load('lcao_pair_V_qq.pckl', allow_pickle=True) 

50 eps_q, U_pq = np.load('lcao_pair_eps_q__U_pq.pckl', allow_pickle=True) 

51 assert U_pq.flags.contiguous 

52 Usq_pq = U_pq * np.sqrt(eps_q) 

53 V_pp = np.dot(np.dot(Usq_pq, V_qq), Usq_pq.T.conj()) 

54 V_pp_ref = np.array( 

55 [[15.34450177, 11.12669608, 11.12669608, 12.82934563], 

56 [11.12669608, 8.82280293, 8.82280293, 11.12669608], 

57 [11.12669608, 8.82280293, 8.82280293, 11.12669608], 

58 [12.82934563, 11.12669608, 11.12669608, 15.34450178]]) 

59 assert abs(V_pp_ref - V_pp).max() == pytest.approx(0.0, abs=1.0e-5)