[5.747, 1.958, 22.55],
[7.912, 1.361, 81.04]]
# Initialize classical material
classical_material = PolarizableMaterial()
# Classical nanosphere
classical_material.add_component(
PolarizableSphere(center=0.5 * large_cell,
radius=radius,
permittivity=PermittivityPlus(data=gold)))
# Quasistatic FDTD
qsfdtd = QSFDTD(classical_material=classical_material,
atoms=None,
cells=large_cell,
spacings=[8.0, 1.0],
communicator=world,
remove_moments=(4, 1))
# Run ground state
energy = qsfdtd.ground_state('gs.gpw', nbands=-1)
# Run time evolution
qsfdtd.time_propagation('gs.gpw',
time_step=10,
iterations=1000,
kick_strength=[0.001, 0.000, 0.000],
dipole_moment_file='dm.dat')
# Spectrum
photoabsorption_spectrum('dm.dat', 'spec.dat', width=0.0)
atom_center = np.array([10.0, 10.0, 20.0]);
atoms = Atoms('Na2', [atom_center + [0.0, 0.0, -1.50],
atom_center + [0.0, 0.0, +1.50]]);
# Classical subsystem
sphere_center = np.array([10.0, 10.0, 10.0]);
classical_material = PolarizableMaterial()
classical_material.add_component(PolarizableSphere(permittivity = PermittivityPlus(data = [[1.20, 0.20, 25.0]]),
center = sphere_center,
radius = 5.0
))
# Wrap calculators
qsfdtd = QSFDTD(classical_material = classical_material,
atoms = atoms,
cells = (cell, 2.50),
spacings = [1.60, 0.40],
remove_moments = (1, 4),
communicator = world)
# Run
energy = qsfdtd.ground_state('gs.gpw', eigensolver = 'cg', nbands = -1)
qsfdtd.time_propagation('gs.gpw', kick_strength=[0.000, 0.000, 0.001], time_step=10, iterations=5, dipole_moment_file='dm.dat', restart_file='td.gpw')
qsfdtd.time_propagation('td.gpw', kick_strength=None, time_step=10, iterations=5, dipole_moment_file='dm.dat')
# Test
ref_cl_dipole_moment = [ -5.16149623e-14, -5.89090408e-14, 3.08450150e-02]
ref_qm_dipole_moment = [ -2.63340461e-11, 2.61812794e-12, -9.35619772e-02]
tol = 0.0001
equal(qsfdtd.td_calc.hamiltonian.poisson.get_classical_dipole_moment(), ref_cl_dipole_moment, tol)
equal(qsfdtd.td_calc.hamiltonian.poisson.get_quantum_dipole_moment(), ref_qm_dipole_moment, tol)
[1.161, 1.396, 17.22],
[2.946, 1.183, 15.76],
[4.161, 1.964, 36.63],
[5.747, 1.958, 22.55],
[7.912, 1.361, 81.04]])
# 1) Nanosphere only
classical_material = PolarizableMaterial()
classical_material.add_component(PolarizableSphere(center = sphere_center,
radius = radius,
permittivity = eps_gold))
qsfdtd = QSFDTD(classical_material = classical_material,
atoms = None,
cells = simulation_cell,
spacings = [2.0, 0.5],
remove_moments = (1, 1))
energy = qsfdtd.ground_state('gs.gpw',
nbands = 1)
qsfdtd.time_propagation('gs.gpw',
kick_strength=[0.001, 0.000, 0.000],
time_step=10,
iterations=1500,
dipole_moment_file='dm.dat')
photoabsorption_spectrum('dm.dat', 'spec.1.dat', width=0.15)
radius=3.9))
classical_material.add_component(
PolarizableRod(permittivity=PermittivityPlus(data=[[1.00, 0.20, 25.0]]),
corners=[[20.0, 21.5, 10.0], [25.0, 33.5, 10.0]],
round_corners=False,
radius=2.9))
classical_material.add_component(
PolarizableTetrahedron(
permittivity=PermittivityPlus(data=[[0.80, 0.20, 25.0]]),
corners=[[24.1, 16.1, 5.1], [30.1, 36.1, 6.1], [36.4, 27.6, 7.1],
[30.0, 25.0, 14.9]]))
# Wrap calculators
qsfdtd = QSFDTD(classical_material=classical_material,
atoms=None,
cells=(cell, 2.00),
spacings=[1.60, 0.40],
remove_moments=(1, 1))
# Run
energy = qsfdtd.ground_state('gs.gpw', eigensolver='cg', nbands=-1)
qsfdtd.time_propagation('gs.gpw',
kick_strength=[0.000, 0.000, 0.001],
time_step=10,
iterations=5,
dipole_moment_file='dmCl.dat')
# Restart and run
qsfdtd.write('td.gpw', mode='all')
qsfdtd.time_propagation('td.gpw',
kick_strength=None,
atom_center = np.array([10.0, 10.0, 20.0])
atoms = Atoms(
'Na2', [atom_center + [0.0, 0.0, -1.50], atom_center + [0.0, 0.0, +1.50]])
# Classical subsystem
sphere_center = np.array([10.0, 10.0, 10.0])
classical_material = PolarizableMaterial()
classical_material.add_component(
PolarizableSphere(permittivity=PermittivityPlus(data=[[1.20, 0.20, 25.0]]),
center=sphere_center,
radius=5.0))
# Wrap calculators
qsfdtd = QSFDTD(classical_material=classical_material,
atoms=atoms,
cells=(cell, 2.50),
spacings=[1.60, 0.40],
remove_moments=(1, 4),
communicator=world)
# Run
qsfdtd.ground_state('gs.gpw',
eigensolver='cg',
nbands=-1,
convergence={'energy': energy_eps},
experimental={'niter_fixdensity': 2})
equal(qsfdtd.energy, -0.631881,
energy_eps * qsfdtd.gs_calc.get_number_of_electrons())
qsfdtd.time_propagation('gs.gpw',
kick_strength=[0.000, 0.000, 0.001],
time_step=10,
iterations=5,
[0.7603, 1.946, -40.89],
[1.161, 1.396, 17.22],
[2.946, 1.183, 15.76],
[4.161, 1.964, 36.63],
[5.747, 1.958, 22.55],
[7.912, 1.361, 81.04]])
# 1) Nanosphere only
classical_material = PolarizableMaterial()
classical_material.add_component(PolarizableSphere(center=sphere_center,
radius=radius,
permittivity=eps_gold))
qsfdtd = QSFDTD(classical_material=classical_material,
atoms=None,
cells=simulation_cell,
spacings=[2.0, 0.5],
remove_moments=(1, 1))
energy = qsfdtd.ground_state('gs.gpw',
nbands=1)
qsfdtd.time_propagation('gs.gpw',
kick_strength=[0.001, 0.000, 0.000],
time_step=10,
iterations=1500,
dipole_moment_file='dm.dat')
photoabsorption_spectrum('dm.dat', 'spec.1.dat', width=0.15)
[5.747, 1.958, 22.55],
[7.912, 1.361, 81.04],
]
# Initialize classical material
classical_material = PolarizableMaterial()
# Classical nanosphere
classical_material.add_component(
PolarizableSphere(center=0.5 * large_cell, radius=radius, permittivity=PermittivityPlus(data=gold))
)
# Quasistatic FDTD
qsfdtd = QSFDTD(
classical_material=classical_material,
atoms=None,
cells=large_cell,
spacings=[8.0, 1.0],
communicator=world,
remove_moments=(4, 1),
)
# Run ground state
energy = qsfdtd.ground_state("gs.gpw", nbands=-1)
# Run time evolution
qsfdtd.time_propagation(
"gs.gpw", time_step=10, iterations=1000, kick_strength=[0.001, 0.000, 0.000], dipole_moment_file="dm.dat"
)
# Spectrum
photoabsorption_spectrum("dm.dat", "spec.dat", width=0.0)
corners=[[20.0, 21.5, 10.0], [25.0, 33.5, 10.0]],
round_corners=False,
radius=2.9,
)
)
classical_material.add_component(
PolarizableTetrahedron(
permittivity=PermittivityPlus(data=[[0.80, 0.20, 25.0]]),
corners=[[24.1, 16.1, 5.1], [30.1, 36.1, 6.1], [36.4, 27.6, 7.1], [30.0, 25.0, 14.9]],
)
)
# Wrap calculators
qsfdtd = QSFDTD(
classical_material=classical_material, atoms=None, cells=(cell, 2.00), spacings=[1.60, 0.40], remove_moments=(1, 1)
)
# Run
energy = qsfdtd.ground_state("gs.gpw", eigensolver="cg", nbands=-1)
qsfdtd.time_propagation(
"gs.gpw", kick_strength=[0.000, 0.000, 0.001], time_step=10, iterations=5, dipole_moment_file="dmCl.dat"
)
# Restart and run
qsfdtd.write("td.gpw", mode="all")
qsfdtd.time_propagation("td.gpw", kick_strength=None, time_step=10, iterations=5, dipole_moment_file="dmCl.dat")
# Test
ref_cl_dipole_moment = [-1.01218372e-04, -3.03603352e-05, 1.86063694e-01]
tol = 0.0001