def set_grid_descriptor(self, qmgd):
if not self.has_subsystems:
return
self.qm.gd = qmgd
# Create quantum Poisson solver
self.qm.poisson_solver = PoissonSolver(
name='fd',
nn=self.nn,
eps=self.eps,
relax=self.relax,
remove_moment=self.remove_moment_qm)
self.qm.poisson_solver.set_grid_descriptor(self.qm.gd)
#self.qm.poisson_solver.initialize()
self.qm.phi = self.qm.gd.zeros()
self.qm.rho = self.qm.gd.zeros()
# Set quantum grid descriptor
self.qm.poisson_solver.set_grid_descriptor(qmgd)
# Create classical PoissonSolver
self.cl.poisson_solver = PoissonSolver(
name='fd',
nn=self.nn,
eps=self.eps,
relax=self.relax,
remove_moment=self.remove_moment_cl)
self.cl.poisson_solver.set_grid_descriptor(self.cl.gd)
#self.cl.poisson_solver.initialize()
# Initialize classical material,
# its Poisson solver was generated already
self.cl.poisson_solver.set_grid_descriptor(self.cl.gd)
self.classical_material.initialize(self.cl.gd)
self.cl.extrapolated_qm_phi = self.cl.gd.zeros()
self.cl.phi = self.cl.gd.zeros()
self.cl.extrapolated_qm_phi = self.cl.gd.empty()
msg = self.messages.append
msg('\nFDTDPoissonSolver/grid descriptors and coupler:')
msg(' Domain parallelization with %i processes.' %
self.cl.gd.comm.size)
if self.cl.gd.comm == serial_comm:
msg(' Communicator for domain parallelization: serial_comm')
elif self.cl.gd.comm == world:
msg(' Communicator for domain parallelization: world')
elif self.cl.gd.comm == self.qm.gd.comm:
msg(' Communicator for domain parallelization: dft_domain_comm')
else:
msg(' Communicator for domain parallelization: %s'
% self.cl.gd.comm)
# Initialize potential coupler
if self.potential_coupling_scheme == 'Multipoles':
msg('Classical-quantum coupling by multipole expansion ' +
'with maxL: %i' % (self.remove_moment_qm))
self.potential_coupler = MultipolesPotentialCoupler(
qm=self.qm,
cl=self.cl,
index_offset_1=self.shift_indices_1,
index_offset_2=self.shift_indices_2,
extended_index_offset_1=self.extended_shift_indices_1,
extended_index_offset_2=self.extended_shift_indices_2,
extended_delta_index=self.extended_deltaIndex,
num_refinements=self.num_refinements,
remove_moment_qm=self.remove_moment_qm,
remove_moment_cl=self.remove_moment_cl,
rank=self.rank)
else:
msg('Classical-quantum coupling by coarsening/refining')
self.potential_coupler = RefinerPotentialCoupler(
qm=self.qm,
cl=self.cl,
index_offset_1=self.shift_indices_1,
index_offset_2=self.shift_indices_2,
extended_index_offset_1=self.extended_shift_indices_1,
extended_index_offset_2=self.extended_shift_indices_2,
extended_delta_index=self.extended_deltaIndex,
num_refinements=self.num_refinements,
remove_moment_qm=self.remove_moment_qm,
remove_moment_cl=self.remove_moment_cl,
rank=self.rank)
self.phi_tot_clgd = self.cl.gd.empty()
self.phi_tot_qmgd = self.qm.gd.empty()
