Coverage for gpaw/test/sic/test_mom_pwsic.py: 86%

1import io 

2import pytest 

3 

4from gpaw import GPAW 

5import numpy as np 

6 

7import numpy.testing as npt 

8from gpaw.io.logger import GPAWLogger 

9from gpaw.wavefunctions.base import eigenvalue_string 

10from gpaw.test.sic._utils import (mk_arr_from_str, 

11 extract_lagrange_section, 

12 MockWorld) 

13from gpaw.mpi import rank 

14 

15 

16@pytest.mark.old_gpaw_only 

17@pytest.mark.sic 

18def test_mom_pwsic(in_tmp_dir, gpw_files): 

19 calc = GPAW(gpw_files["h2o_mom_pwsic"]) 

20 H2O = calc.atoms 

21 H2O.calc = calc 

22 e = H2O.get_potential_energy() 

23 f = H2O.get_forces() 

24 

25 # Numeric forces, generated by disabled code below 

26 f_num = np.array( 

27 [ 

28 [-2.85022, -3.66863, -0.009059], 

29 [3.916824, -0.204146, -0.000065], 

30 [-1.204687, 3.822242, 0.000353], 

31 ] 

32 ) 

33 numeric = False 

34 if numeric: 

35 from gpaw.test import calculate_numerical_forces 

36 

37 f_num = calculate_numerical_forces(H2O, 0.001) 

38 print("Numerical forces") 

39 print(f_num) 

40 print(f - f_num, np.abs(f - f_num).max()) 

41 

42 assert f == pytest.approx(f_num, abs=0.3) 

43 assert e == pytest.approx(-3.302431, abs=0.2) 

44 

45 if rank == 0: 

46 logger = GPAWLogger(MockWorld(rank=0)) 

47 string_io = io.StringIO() 

48 logger.fd = string_io 

49 calc.wfs.summary_func(logger) 

50 lstr = extract_lagrange_section(string_io.getvalue()) 

51 

52 expect_lagrange_str = """\ 

53 Band L_ii Occupancy Band L_ii Occupancy 

54 0 -27.16794 1.00000 0 -26.69776 1.00000 

55 1 -27.03738 1.00000 1 -26.63601 1.00000 

56 2 -21.27563 1.00000 2 -21.66586 1.00000 

57 3 -4.79667 1.00000 3 -21.65867 1.00000 

58 4 -11.29628 0.00000 4 -2.39219 0.00000 

59 5 -0.36645 0.00000 5 0.29809 0.00000 

60 """ 

61 expect_eigen_str = """\ 

62 Band Eigenvalues Occupancy Eigenvalues Occupancy 

63 0 -35.88615 1.00000 -37.34498 1.00000 

64 1 -21.71059 1.00000 -22.06147 1.00000 

65 2 -18.08943 1.00000 -18.72728 1.00000 

66 3 -4.59144 1.00000 -18.52456 1.00000 

67 4 -11.29628 0.00000 -2.39219 0.00000 

68 5 -0.36645 0.00000 0.29809 0.00000 

69 """ 

70 

71 npt.assert_allclose( 

72 mk_arr_from_str(expect_lagrange_str, 6), 

73 mk_arr_from_str(lstr, 6), 

74 atol=0.75, 

75 ) 

76 

77 npt.assert_allclose( 

78 mk_arr_from_str(expect_eigen_str, 5), 

79 mk_arr_from_str(eigenvalue_string(calc.wfs), 5, skip_rows=1), 

80 atol=0.75, 

81 )