Coverage for gpaw/test/ps2ae/test_ae_k.py: 70%

1import pytest 

2from ase.units import Bohr 

3 

4from gpaw.calculator import GPAW as GPAW1 

5from gpaw.mpi import size 

6from gpaw.new.ase_interface import GPAW as GPAW2 

7from gpaw.utilities.ps2ae import PS2AE 

8 

9 

10@pytest.mark.parametrize('name, tol', 

11 [('bcc_li_pw', 3e-5), 

12 ('bcc_li_fd', 4e-4)]) 

13def test_ae_k(gpw_files, name, tol, gpaw_new): 

14 """Test normalization of non gamma-point wave functions.""" 

15 

16 if gpaw_new: 

17 # New API: 

18 if size > 1: 

19 return 

20 calc = GPAW2(gpw_files[name]) 

21 ae = calc.dft.ibzwfs.get_all_electron_wave_function( 

22 0, kpt=1, grid_spacing=0.1) 

23 assert ae.norm2() == pytest.approx(1.0, abs=tol) 

24 return 

25 

26 # Old API: 

27 calc = GPAW1(gpw_files[name]) 

28 converter = PS2AE(calc) 

29 ae = converter.get_wave_function(n=0, k=1, ae=True) * Bohr**1.5 

30 norm = converter.gd.integrate((ae * ae.conj()).real) 

31 assert norm == pytest.approx(1.0, abs=tol)