center=sphere_center,
radius=5.0))
# Combined Poisson solver
poissonsolver = FDTDPoissonSolver(classical_material=classical_material,
qm_spacing=0.40,
cl_spacing=0.40 * 4,
cell=large_cell,
remove_moments=(1, 4),
communicator=world,
potential_coupler='Refiner')
poissonsolver.set_calculation_mode('iterate')
# Combined system
atoms.set_cell(large_cell)
atoms, qm_spacing, gpts = poissonsolver.cut_cell(atoms, vacuum=2.50)
# Initialize GPAW
gs_calc = GPAW(gpts=gpts,
experimental={'niter_fixdensity': 2},
eigensolver='cg',
nbands=-1,
poissonsolver=poissonsolver,
convergence={'energy': energy_eps})
atoms.set_calculator(gs_calc)
# Ground state
energy = atoms.get_potential_energy()
# Test ground state
equal(energy, -0.631881, energy_eps * gs_calc.get_number_of_electrons())
PolarizableSphere(center=0.5 * large_cell,
radius=radius,
permittivity=PermittivityPlus(data=gold)))
# Poisson solver
poissonsolver = FDTDPoissonSolver(classical_material=classical_material,
cl_spacing=8.0,
qm_spacing=1.0,
cell=large_cell,
communicator=world,
remove_moments=(4, 1))
poissonsolver.set_calculation_mode('iterate')
# Dummy quantum system
atoms = Atoms('H', [0.5 * large_cell], cell=large_cell)
atoms, qm_spacing, gpts = poissonsolver.cut_cell(atoms)
del atoms[:] # Remove atoms, quantum system is empty
# Initialize GPAW
gs_calc = GPAW(gpts=gpts, nbands=-1, poissonsolver=poissonsolver)
atoms.set_calculator(gs_calc)
# Ground state
energy = atoms.get_potential_energy()
# Save state
gs_calc.write('gs.gpw', 'all')
# Initialize TDDFT and FDTD
kick = [0.001, 0.000, 0.000]
time_step = 10