Coverage for gpaw/test/fdtd/test_ed_wrapper.py: 100%

1import numpy as np 

2import pytest 

3from ase import Atoms 

4from gpaw.fdtd.poisson_fdtd import QSFDTD 

5from gpaw.fdtd.polarizable_material import (PermittivityPlus, 

6 PolarizableMaterial, 

7 PolarizableSphere) 

8from gpaw.mpi import world 

9 

10 

11@pytest.mark.old_gpaw_only 

12def test_fdtd_ed_wrapper(in_tmp_dir): 

13 # This test does the same calculation as ed.py, but using 

14 # QSFDTD wrapper instead 

15 

16 # Accuracy 

17 energy_eps = 0.0005 

18 

19 # Whole simulation cell (Angstroms) 

20 cell = [20, 20, 30] 

21 

22 # Quantum subsystem 

23 atom_center = np.array([10.0, 10.0, 20.0]) 

24 atoms = Atoms('Na2', [atom_center + [0.0, 0.0, -1.50], 

25 atom_center + [0.0, 0.0, +1.50]]) 

26 

27 # Classical subsystem 

28 sphere_center = np.array([10.0, 10.0, 10.0]) 

29 classical_material = PolarizableMaterial() 

30 classical_material.add_component( 

31 PolarizableSphere( 

32 permittivity=PermittivityPlus(data=[[1.20, 0.20, 25.0]]), 

33 center=sphere_center, 

34 radius=5.0)) 

35 

36 # Wrap calculators 

37 qsfdtd = QSFDTD(classical_material=classical_material, 

38 atoms=atoms, 

39 cells=(cell, 2.50), 

40 spacings=[1.60, 0.40], 

41 remove_moments=(1, 4), 

42 communicator=world) 

43 

44 # Run 

45 qsfdtd.ground_state('gs.gpw', 

46 mode='fd', 

47 eigensolver='cg', 

48 nbands=-1, 

49 convergence={'energy': energy_eps}, 

50 symmetry={'point_group': False}) 

51 assert qsfdtd.energy == pytest.approx( 

52 -0.631881, abs=energy_eps * qsfdtd.gs_calc.get_number_of_electrons()) 

53 qsfdtd.time_propagation('gs.gpw', kick_strength=[0.000, 0.000, 0.001], 

54 time_step=10, iterations=5, 

55 dipole_moment_file='dm.dat', restart_file='td.gpw') 

56 qsfdtd.time_propagation('td.gpw', kick_strength=None, time_step=10, 

57 iterations=5, dipole_moment_file='dm.dat') 

58 

59 # Test 

60 ref_cl_dipole_moment = [5.25374117e-14, 5.75811267e-14, 3.08349334e-02] 

61 ref_qm_dipole_moment = [1.78620337e-11, -1.57782578e-11, 5.21368300e-01] 

62 

63 tol = 1e-4 

64 cl_dm = qsfdtd.td_calc.hamiltonian.poisson.get_classical_dipole_moment() 

65 qm_dm = qsfdtd.td_calc.hamiltonian.poisson.get_quantum_dipole_moment() 

66 assert cl_dm == pytest.approx(ref_cl_dipole_moment, abs=tol) 

67 assert qm_dm == pytest.approx(ref_qm_dipole_moment, abs=tol)