Coverage for tests/unittests/calculators/test_hotcarriers.py: 100%

1from __future__ import annotations 

2 

3import numpy as np 

4import pytest 

5 

6from gpaw.tddft.units import fs_to_au 

7from rhodent.calculators.hotcarriers import HotCarriersCalculator 

8from rhodent.response import ResponseFromWaveFunctions 

9from rhodent.density_matrices.readers.gpaw import KohnShamRhoWfsReader 

10 

11 

12@pytest.mark.parametrize('test_system', ['Na8', 'Ag8']) 

13def test_hcdist_wave_functions_stride(ksd_fname, wfssnap_fname): 

14 # Read the full density matrix directly 

15 rho_nn_direct = KohnShamRhoWfsReader(wfs_fname=wfssnap_fname, ksd=ksd_fname, 

16 yield_re=True, yield_im=False, 

17 filter_times=np.array([30]) * fs_to_au) 

18 nM = rho_nn_direct.lcao_rho_reader.C0_sknM.shape[-1] 

19 imin, imax, amin, amax = rho_nn_direct.ksd.ialims() 

20 

21 for dm_buffer in rho_nn_direct.iread(0, 0, slice(0, nM), slice(0, nM)): 

22 ref_rho_n = dm_buffer.real.diagonal() 

23 

24 # Set up the calculator 

25 response = ResponseFromWaveFunctions(ksd=ksd_fname, wfs_fname=wfssnap_fname, perturbation=None) 

26 

27 calc = HotCarriersCalculator(response, None, times=[30e3], energies_occ=[], energies_unocc=[]) 

28 

29 # Compare diagonals from first order to actual diagonals 

30 test_rho_n = np.zeros(amax + 1 - imin) 

31 for _, results in calc.icalculate_gather_on_root(yield_total_P=True): 

32 test_rho_n[imin:imax+1] -= results['P_i'] 

33 test_rho_n[amin:amax+1] += results['P_a'] 

34 

35 np.testing.assert_allclose(ref_rho_n, test_rho_n, atol=1e-10)