# Initialize GPAW
gs_calc = GPAW(gpts=gpts,
eigensolver='cg',
nbands=-2,
poissonsolver=poissonsolver)
atoms.set_calculator(gs_calc)
# Ground state
energy = atoms.get_potential_energy()
# Save state
gs_calc.write('gs.%s.gpw' % tag, 'all')
# Initialize TDDFT and FDTD
td_calc = TDDFT('gs.%s.gpw' % tag)
td_calc.absorption_kick(kick_strength=kick)
td_calc.hamiltonian.poisson.set_kick(kick)
# Propagate TDDFT and FDTD
td_calc.propagate(time_step, 50, 'dm.%s.dat' % tag, 'td.%s.gpw' % tag)
# Test
ref_cl_dipole_moment = [2.72623607e-02, 1.98393701e-09, -1.98271199e-09]
ref_qm_dipole_moment = [1.44266213e-02, 1.04985435e-09, -1.04920610e-09]
tol = 0.0001
equal(td_calc.get_dipole_moment(), ref_qm_dipole_moment, tol)
equal(td_calc.hamiltonian.poisson.get_dipole_moment(), ref_cl_dipole_moment,
tol)
eigensolver = 'cg',
nbands = -2,
poissonsolver = poissonsolver)
atoms.set_calculator(gs_calc)
# Ground state
energy = atoms.get_potential_energy()
# Save state
gs_calc.write('gs.%s.gpw' % tag, 'all')
# Initialize TDDFT and FDTD
td_calc = TDDFT('gs.%s.gpw' % tag)
td_calc.absorption_kick(kick_strength=kick)
td_calc.hamiltonian.poisson.set_kick(kick)
# Propagate TDDFT and FDTD
td_calc.propagate(time_step,
50,
'dm.%s.dat' % tag,
'td.%s.gpw' % tag)
# Test
ref_cl_dipole_moment = [ 2.72623607e-02, 1.98393701e-09, -1.98271199e-09 ]
ref_qm_dipole_moment = [ 1.44266213e-02, 1.04985435e-09, -1.04920610e-09 ]
tol = 0.0001
equal(td_calc.get_dipole_moment(), ref_qm_dipole_moment, tol)
equal(td_calc.hamiltonian.poisson.get_dipole_moment(), ref_cl_dipole_moment, tol)
