solver='BiCGStab',
txt=strbody + '_td.txt',
parallel=parallel)
proj_idx = 50 # atomic index of the projectile
delta_stop = 5.0 / Bohr # stop condition when ion is within 5 A of boundary.
# Setting the initial velocity according to the kinetic energy.
amu_to_aumass = _amu / _me
Mproj = tdcalc.atoms.get_masses()[proj_idx] * amu_to_aumass
Ekin *= 1 / Hartree
v = np.zeros((proj_idx + 1, 3))
v[proj_idx, 2] = -np.sqrt((2 * Ekin) / Mproj) * Bohr / AUT
tdcalc.atoms.set_velocities(v)
evv = EhrenfestVelocityVerlet(tdcalc)
traj = Trajectory(traj_file, 'w', tdcalc.get_atoms())
trajdiv = 1 # number of timesteps between trajectory images
densdiv = 10 # number of timesteps between saved electron densities
niters = 100 # total number of timesteps to propagate
for i in range(niters):
# Stopping condition when projectile z coordinate passes threshold
if evv.x[proj_idx, 2] < delta_stop:
tdcalc.write(strbody + '_end.gpw', mode='all')
break
# Saving trajectory file every trajdiv timesteps
if i % trajdiv == 0:
F_av = evv.F * Hartree / Bohr # forces converted from atomic units
d = 4.0
atoms = Atoms('NaCl', [(0, 0, 0), (0, 0, d)])
atoms.center(vacuum=4.5)
gs_calc = GPAW(nbands=4,
eigensolver='cg',
gpts=(32, 32, 44),
xc='LDA',
setups={'Na': '1'})
atoms.set_calculator(gs_calc)
atoms.get_potential_energy()
gs_calc.write('nacl_gs.gpw', 'all')
td_calc = TDDFT('nacl_gs.gpw', propagator='EFSICN')
evv = EhrenfestVelocityVerlet(td_calc, 0.001)
i = 0
evv.get_energy()
r = evv.x[1][2] - evv.x[0][2]
# print 'E = ', [i, r, evv.Etot, evv.Ekin, evv.e_coulomb]
for i in range(5):
evv.propagate(1.0)
evv.get_energy()
r = evv.x[1][2] - evv.x[0][2]
print('E = ', [i + 1, r, evv.Etot, evv.Ekin, evv.e_coulomb])
equal(r, 7.558883144, 1e-6)
equal(evv.Etot, -0.1036763317, 1e-7)