def __init__(self,
nn=3,
relax='J',
eps=1e-24,
classical_material=None,
cell=None,
qm_spacing=0.30,
cl_spacing=1.20,
remove_moments=(1, 1),
potential_coupler='Refiner',
communicator=serial_comm):
self.rank = mpi.rank
self.messages = []
assert (potential_coupler in ['Multipoles', 'Refiner'])
self.potential_coupling_scheme = potential_coupler
if classical_material is None:
self.classical_material = PolarizableMaterial()
else:
self.classical_material = classical_material
self.set_calculation_mode('solve')
self.has_subsystems = False
self.remove_moment_cl = remove_moments[0]
self.remove_moment_qm = remove_moments[1]
self.time = 0.0
self.time_step = 0.0
self.kick = np.array([0.0, 0.0, 0.0], dtype=float)
self.maxiter = 2000
self.eps = eps
self.relax = relax
self.nn = nn
# Only handle the quantities via self.qm or self.cl
self.cl = PoissonOrganizer()
self.cl.spacing_def = cl_spacing * np.ones(3) / Bohr
self.cl.extrapolated_qm_phi = None
self.cl.dcomm = communicator
self.cl.dparsize = None
self.qm = PoissonOrganizer(FDPoissonSolver) # Default solver
self.qm.spacing_def = qm_spacing * np.ones(3) / Bohr
self.qm.cell = np.array(cell) / Bohr
# Classical spacing and simulation cell
_cell = np.array(cell) / Bohr
self.cl.spacing = self.cl.spacing_def
if np.size(_cell) == 3:
self.cl.cell = np.diag(_cell)
else:
self.cl.cell = _cell
# Generate classical grid descriptor
self.initialize_clgd()
def read(self, reader):
r = reader.hamiltonian.poisson
# FDTDPoissonSolver related data
self.description = r.description
self.time = r.time
self.time_step = r.time_step
# Try to read time-dependent information
self.kick = r.kick
self.maxiter = r.maxiter
# PoissonOrganizer: classical
self.cl = PoissonOrganizer()
self.cl.spacing_def = r.cl_spacing_def
self.cl.spacing = r.cl_spacing
self.cl.cell = np.diag(r.cl_cell)
self.cl.dparsize = None
# TODO: it should be possible to use different
# communicator after restart
if r.cl_world_comm:
self.cl.dcomm = world
else:
self.cl.dcomm = mpi.serial_comm
# Generate classical grid descriptor
self.initialize_clgd()
# Classical materials data
self.classical_material = PolarizableMaterial()
self.classical_material.read(r)
self.classical_material.initialize(self.cl.gd)
# PoissonOrganizer: quantum
self.qm = PoissonOrganizer()
self.qm.corner1 = r.qm_corner1
self.qm.corner2 = r.qm_corner2
self.given_corner_v1 = r.given_corner_1
self.given_corner_v2 = r.given_corner_2
self.given_cell = np.diag(r.given_cell)
self.hratios = r.hratios
self.shift_indices_1 = r.shift_indices_1.astype(int)
self.shift_indices_2 = r.shift_indices_2.astype(int)
self.num_indices = r.num_indices.astype(int)
self.num_refinements = int(r.num_refinements)
# Redefine atoms to suit the cut_cell routine
newatoms = read_atoms(reader.atoms)
newatoms.positions = newatoms.positions + self.qm.corner1 * Bohr
newatoms.set_cell(np.diag(self.given_cell))
self.create_subsystems(newatoms)
# Read self.classical_material.charge_density
if self.cl.gd.comm.rank == 0:
big_charge_density = \
np.array(r.get('classical_material_rho'), dtype=float)
else:
big_charge_density = None
self.cl.gd.distribute(big_charge_density,
self.classical_material.charge_density)
# Read self.classical_material.polarization_total
if self.cl.gd.comm.rank == 0:
big_polarization_total = \
np.array(r.get('polarization_total'), dtype=float)
else:
big_polarization_total = None
self.cl.gd.distribute(big_polarization_total,
self.classical_material.polarization_total)
# Read self.classical_material.polarizations
if self.cl.gd.comm.rank == 0:
big_polarizations = np.array(r.get('polarizations'), dtype=float)
else:
big_polarizations = None
self.cl.gd.distribute(big_polarizations,
self.classical_material.polarizations)
# Read self.classical_material.currents
if self.cl.gd.comm.rank == 0:
big_currents = np.array(r.get('currents'), dtype=float)
else:
big_currents = None
self.cl.gd.distribute(big_currents, self.classical_material.currents)
# Atoms object
atoms = Atoms('Na2', atom_center + np.array([[-1.5, 0.0, 0.0],
[ 1.5, 0.0, 0.0]]))
# Permittivity of Gold (from J. Chem. Phys. 137, 074113 (2012))
eps_gold = PermittivityPlus(data = [[0.2350, 0.1551, 95.62],
[0.4411, 0.1480, -12.55],
[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',
class FDTDPoissonSolver:
def __init__(self,
nn=3,
relax='J',
eps=1e-24,
classical_material=None,
cell=None,
qm_spacing=0.30,
cl_spacing=1.20,
remove_moments=(1, 1),
potential_coupler='Refiner',
communicator=serial_comm):
self.rank = mpi.rank
self.messages = []
assert (potential_coupler in ['Multipoles', 'Refiner'])
self.potential_coupling_scheme = potential_coupler
if classical_material is None:
self.classical_material = PolarizableMaterial()
else:
self.classical_material = classical_material
self.set_calculation_mode('solve')
self.has_subsystems = False
self.remove_moment_cl = remove_moments[0]
self.remove_moment_qm = remove_moments[1]
self.time = 0.0
self.time_step = 0.0
self.kick = np.array([0.0, 0.0, 0.0], dtype=float)
self.maxiter = 2000
self.eps = eps
self.relax = relax
self.nn = nn
# Only handle the quantities via self.qm or self.cl
self.cl = PoissonOrganizer()
self.cl.spacing_def = cl_spacing * np.ones(3) / Bohr
self.cl.extrapolated_qm_phi = None
self.cl.dcomm = communicator
self.cl.dparsize = None
self.qm = PoissonOrganizer(FDPoissonSolver) # Default solver
self.qm.spacing_def = qm_spacing * np.ones(3) / Bohr
self.qm.cell = np.array(cell) / Bohr
# Classical spacing and simulation cell
_cell = np.array(cell) / Bohr
self.cl.spacing = self.cl.spacing_def
if np.size(_cell) == 3:
self.cl.cell = np.diag(_cell)
else:
self.cl.cell = _cell
# Generate classical grid descriptor
self.initialize_clgd()
def todict(self):
dct = dict(
name='fdtd',
nn=self.nn,
relax=self.relax,
eps=self.eps,
# classical_material missing
cell=self.cl.cell * Bohr,
qm_spacing=self.qm.spacing_def[0] * Bohr,
cl_spacing=self.cl.spacing_def[0] * Bohr,
remove_moments=(self.remove_moment_cl, self.remove_moment_qm),
potential_coupler=self.potential_coupling_scheme)
return dct
def get_description(self):
return 'FDTD+TDDFT'
# Generated classical GridDescriptors, after spacing and cell are known
def initialize_clgd(self):
N_c = get_number_of_grid_points(self.cl.cell, self.cl.spacing)
self.cl.spacing = np.diag(self.cl.cell) / N_c
self.cl.gd = GridDescriptor(N_c, self.cl.cell, False, self.cl.dcomm,
self.cl.dparsize)
self.cl.gd_global = GridDescriptor(N_c, self.cl.cell, False,
serial_comm, None)
self.cl.extrapolated_qm_phi = self.cl.gd.empty()
def estimate_memory(self, mem):
# self.cl.poisson_solver.estimate_memory(mem)
#print(self.qm.poisson_solver.estimate_memory.__code__.co_varnames)
# WTF? How can this shabby method suddenly be unbound? It needs both self and mem.
# Ferchrissakes!
#self.qm.poisson_solver.estimate_memory(mem=mem)
pass
# Return the TDDFT stencil by default
def get_stencil(self, mode='qm'):
if mode == 'qm':
return self.qm.poisson_solver.get_stencil()
else:
return self.cl.poisson_solver.get_stencil()
# Initialize both PoissonSolvers
#def initialize(self):
# self.qm.poisson_solver._init()
# self.cl.poisson_solver._init()
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()
def cut_cell(self,
atoms_in,
vacuum=5.0,
corners=None,
create_subsystems=True):
qmh = self.qm.spacing_def
if corners is not None:
v1 = np.array(corners[0]).ravel() / Bohr
v2 = np.array(corners[1]).ravel() / Bohr
else: # Use vacuum
pos_old = atoms_in.get_positions()[0]
dmy_atoms = atoms_in.copy()
dmy_atoms.center(vacuum=vacuum)
pos_new = dmy_atoms.get_positions()[0]
v1 = (pos_old - pos_new) / Bohr
v2 = v1 + np.diag(dmy_atoms.get_cell()) / Bohr
# Needed for restarting
self.given_corner_v1 = v1 * Bohr
self.given_corner_v2 = v2 * Bohr
self.given_cell = atoms_in.get_cell()
# Sanity check: quantum box must be inside the classical one
assert (all([v1[w] <= v2[w] and v1[w] >= 0 and
v2[w] <= np.diag(self.cl.cell)[w] for w in range(3)]))
# Ratios of the user-given spacings
self.hratios = self.cl.spacing_def / qmh
self.num_refinements = \
1 + int(round(np.log(self.hratios[0]) / np.log(2.0)))
assert ([int(round(np.log(self.hratios[w]) / np.log(2.0))) ==
self.num_refinements for w in range(3)])
# Create quantum grid
self.qm.cell = np.zeros((3, 3))
for w in range(3):
self.qm.cell[w, w] = v2[w] - v1[w]
N_c = get_number_of_grid_points(self.qm.cell, qmh)
self.qm.spacing = np.diag(self.qm.cell) / N_c
# Classical corner indices must be divisible with numb
if any(self.cl.spacing / self.qm.spacing >= 3):
numb = 1
elif any(self.cl.spacing / self.qm.spacing >= 2):
numb = 2
else:
numb = 4
# The index mismatch of the two simulation cells
# Round before taking floor/ceil to avoid floating point
# arithmetic errors
num_indices_1 = numb * np.floor(
np.round(np.array(v1) / self.cl.spacing / numb, 2)).astype(int)
num_indices_2 = numb * np.ceil(
np.round(np.array(v2) / self.cl.spacing / numb, 2)).astype(int)
self.num_indices = num_indices_2 - num_indices_1
# Center, left, and right points of the suggested quantum grid
cp = 0.5 * (np.array(v1) + np.array(v2))
lp = cp - 0.5 * self.num_indices * self.cl.spacing
# rp = cp + 0.5 * self.num_indices * self.cl.spacing
# Indices in the classical grid restricting the quantum grid
self.shift_indices_1 = np.round(lp / self.cl.spacing).astype(int)
self.shift_indices_2 = self.shift_indices_1 + self.num_indices
# Sanity checks
assert(all([self.shift_indices_1[w] >= 0 and
self.shift_indices_2[w] <= self.cl.gd.N_c[w]
for w in range(3)])), \
"Could not find appropriate quantum grid. " + \
"Move it further away from the boundary."
# Corner coordinates
self.qm.corner1 = self.shift_indices_1 * self.cl.spacing
self.qm.corner2 = self.shift_indices_2 * self.cl.spacing
# Now the information for creating the subsystems is ready
if create_subsystems:
return self.create_subsystems(atoms_in)
def create_subsystems(self, atoms_in):
# Create new Atoms object
atoms_out = atoms_in.copy()
# New quantum grid
self.qm.cell = \
np.diag([(self.shift_indices_2[w] - self.shift_indices_1[w]) *
self.cl.spacing[w] for w in range(3)])
self.qm.spacing = self.cl.spacing / self.hratios
N_c = get_number_of_grid_points(self.qm.cell, self.qm.spacing)
atoms_out.set_cell(np.diag(self.qm.cell) * Bohr)
atoms_out.positions = atoms_in.get_positions() - self.qm.corner1 * Bohr
msg = self.messages.append
msg("Quantum box readjustment:")
msg(" Given cell: [%10.5f %10.5f %10.5f]" %
tuple(np.diag(atoms_in.get_cell())))
msg(" Given atomic coordinates:")
for s, c in zip(atoms_in.get_chemical_symbols(),
atoms_in.get_positions()):
msg(" %s %10.5f %10.5f %10.5f" %
(s, c[0], c[1], c[2]))
msg(" Readjusted cell: [%10.5f %10.5f %10.5f]" %
tuple(np.diag(atoms_out.get_cell())))
msg(" Readjusted atomic coordinates:")
for s, c in zip(atoms_out.get_chemical_symbols(),
atoms_out.get_positions()):
msg(" %s %10.5f %10.5f %10.5f" %
(s, c[0], c[1], c[2]))
msg(" Given corner points: " +
"(%10.5f %10.5f %10.5f) - (%10.5f %10.5f %10.5f)"
% (tuple(np.concatenate((self.given_corner_v1,
self.given_corner_v2)))))
msg(" Readjusted corner points: " +
"(%10.5f %10.5f %10.5f) - (%10.5f %10.5f %10.5f)"
% (tuple(np.concatenate((self.qm.corner1,
self.qm.corner2)) * Bohr)))
msg(" Indices in classical grid: " +
"(%10i %10i %10i) - (%10i %10i %10i)"
% (tuple(np.concatenate((self.shift_indices_1,
self.shift_indices_2)))))
msg(" Grid points in classical grid: " +
"(%10i %10i %10i)"
% (tuple(self.cl.gd.N_c)))
msg(" Grid points in quantum grid: " +
"(%10i %10i %10i)"
% (tuple(N_c)))
msg(" Spacings in quantum grid: " +
"(%10.5f %10.5f %10.5f)"
% (tuple(np.diag(self.qm.cell) * Bohr / N_c)))
msg(" Spacings in classical grid: " +
"(%10.5f %10.5f %10.5f)"
% (tuple(np.diag(self.cl.cell) *
Bohr / get_number_of_grid_points(self.cl.cell,
self.cl.spacing))))
# msg(" Ratios of cl/qm spacings: " +
# "(%10i %10i %10i)" % (tuple(self.hratios)))
# msg(" = (%10.2f %10.2f %10.2f)" %
# (tuple((np.diag(self.cl.cell) * Bohr / \
# get_number_of_grid_points(self.cl.cell,
# self.cl.spacing)) / \
# (np.diag(self.qm.cell) * Bohr / N_c))))
msg(" Needed number of refinements: %10i"
% self.num_refinements)
# First, create the quantum grid equivalent GridDescriptor
# self.cl.subgd. Then coarsen it until its h_cv equals
# that of self.cl.gd. Finally, map the points between
# clgd and coarsened subgrid.
subcell_cv = np.diag(self.qm.corner2 - self.qm.corner1)
N_c = get_number_of_grid_points(subcell_cv, self.cl.spacing)
N_c = self.shift_indices_2 - self.shift_indices_1
self.cl.subgds = []
self.cl.subgds.append(GridDescriptor(N_c, subcell_cv, False,
serial_comm, self.cl.dparsize))
# msg(" N_c/spacing of the subgrid: " +
# "%3i %3i %3i / %.4f %.4f %.4f" %
# (self.cl.subgds[0].N_c[0],
# self.cl.subgds[0].N_c[1],
# self.cl.subgds[0].N_c[2],
# self.cl.subgds[0].h_cv[0][0] * Bohr,
# self.cl.subgds[0].h_cv[1][1] * Bohr,
# self.cl.subgds[0].h_cv[2][2] * Bohr))
# msg(" shape from the subgrid: " +
# "%3i %3i %3i" % (tuple(self.cl.subgds[0].empty().shape)))
self.cl.coarseners = []
self.cl.refiners = []
for n in range(self.num_refinements):
self.cl.subgds.append(self.cl.subgds[n].refine())
self.cl.refiners.append(Transformer(self.cl.subgds[n],
self.cl.subgds[n + 1]))
# msg(" refiners[%i] can perform the transformation " +
# "(%3i %3i %3i) -> (%3i %3i %3i)" % (\
# n,
# self.cl.subgds[n].empty().shape[0],
# self.cl.subgds[n].empty().shape[1],
# self.cl.subgds[n].empty().shape[2],
# self.cl.subgds[n + 1].empty().shape[0],
# self.cl.subgds[n + 1].empty().shape[1],
# self.cl.subgds[n + 1].empty().shape[2]))
self.cl.coarseners.append(Transformer(self.cl.subgds[n + 1],
self.cl.subgds[n]))
self.cl.coarseners[:] = self.cl.coarseners[::-1]
# Now extend the grid in order to handle
# the zero boundary conditions that the refiner assumes
# The default interpolation order
self.extend_nn = \
Transformer(GridDescriptor([8, 8, 8], [1, 1, 1],
False, serial_comm, None),
GridDescriptor([8, 8, 8], [1, 1, 1],
False, serial_comm, None).coarsen()).nn
self.extended_num_indices = self.num_indices + [2, 2, 2]
# Center, left, and right points of the suggested quantum grid
extended_cp = 0.5 * (np.array(self.given_corner_v1 / Bohr) +
np.array(self.given_corner_v2 / Bohr))
extended_lp = extended_cp - 0.5 * (self.extended_num_indices *
self.cl.spacing)
# extended_rp = extended_cp + 0.5 * (self.extended_num_indices *
# self.cl.spacing)
# Indices in the classical grid restricting the quantum grid
self.extended_shift_indices_1 = \
np.round(extended_lp / self.cl.spacing).astype(int)
self.extended_shift_indices_2 = \
self.extended_shift_indices_1 + self.extended_num_indices
# msg(' extended_shift_indices_1: %i %i %i'
# % (self.extended_shift_indices_1[0],
# self.extended_shift_indices_1[1],
# self.extended_shift_indices_1[2]))
# msg(' extended_shift_indices_2: %i %i %i'
# % (self.extended_shift_indices_2[0],
# self.extended_shift_indices_2[1],
# self.extended_shift_indices_2[2]))
# msg(' cl.gd.N_c: %i %i %i'
# % (self.cl.gd.N_c[0], self.cl.gd.N_c[1], self.cl.gd.N_c[2]))
# Sanity checks
assert(all([self.extended_shift_indices_1[w] >= 0 and
self.extended_shift_indices_2[w] <= self.cl.gd.N_c[w]
for w in range(3)])), \
"Could not find appropriate quantum grid. " + \
"Move it further away from the boundary."
# Corner coordinates
self.qm.extended_corner1 = \
self.extended_shift_indices_1 * self.cl.spacing
self.qm.extended_corner2 = \
self.extended_shift_indices_2 * self.cl.spacing
N_c = self.extended_shift_indices_2 - self.extended_shift_indices_1
self.cl.extended_subgds = []
self.cl.extended_refiners = []
extended_subcell_cv = np.diag(self.qm.extended_corner2 -
self.qm.extended_corner1)
self.cl.extended_subgds.append(GridDescriptor(
N_c, extended_subcell_cv, False, serial_comm, None))
for n in range(self.num_refinements):
self.cl.extended_subgds.append(self.cl.extended_subgds[n].refine())
self.cl.extended_refiners.append(Transformer(
self.cl.extended_subgds[n], self.cl.extended_subgds[n + 1]))
# msg(" extended_refiners[%i] can perform the transformation " +
# "(%3i %3i %3i) -> (%3i %3i %3i)"
# % (n,
# self.cl.extended_subgds[n].empty().shape[0],
# self.cl.extended_subgds[n].empty().shape[1],
# self.cl.extended_subgds[n].empty().shape[2],
# self.cl.extended_subgds[n + 1].empty().shape[0],
# self.cl.extended_subgds[n + 1].empty().shape[1],
# self.cl.extended_subgds[n + 1].empty().shape[2]))
# msg(" N_c/spacing of the refined subgrid: " +
# "%3i %3i %3i / %.4f %.4f %.4f"
# % (self.cl.subgds[-1].N_c[0],
# self.cl.subgds[-1].N_c[1],
# self.cl.subgds[-1].N_c[2],
# self.cl.subgds[-1].h_cv[0][0] * Bohr,
# self.cl.subgds[-1].h_cv[1][1] * Bohr,
# self.cl.subgds[-1].h_cv[2][2] * Bohr))
# msg(" shape from the refined subgrid: %3i %3i %3i"
# % (tuple(self.cl.subgds[-1].empty().shape)))
self.extended_deltaIndex = 2**(self.num_refinements) * self.extend_nn
# msg(" self.extended_deltaIndex = %i" % self.extended_deltaIndex)
qgpts = self.cl.subgds[-1].coarsen().N_c
# Assure that one returns to the original shape
dmygd = self.cl.subgds[-1].coarsen()
for n in range(self.num_refinements - 1):
dmygd = dmygd.coarsen()
# msg(" N_c/spacing of the coarsened subgrid: " +
# "%3i %3i %3i / %.4f %.4f %.4f"
# % (dmygd.N_c[0], dmygd.N_c[1], dmygd.N_c[2],
# dmygd.h_cv[0][0] * Bohr,
# dmygd.h_cv[1][1] * Bohr,
# dmygd.h_cv[2][2] * Bohr))
self.has_subsystems = True
return atoms_out, self.qm.spacing[0] * Bohr, qgpts
def print_messages(self, printer_function):
printer_function("\n *** QSFDTD ***\n")
for msg in self.messages:
printer_function(msg)
for msg in self.classical_material.messages:
printer_function(msg)
printer_function("\n *********************\n")
# Set the time step
def set_time_step(self, time_step):
self.time_step = time_step
# Set the time
def set_time(self, time):
self.time = time
# Setup kick
def set_kick(self, kick):
self.kick = np.array(kick)
def finalize_propagation(self):
pass
def set_calculation_mode(self, calculation_mode):
# Three calculation modes are available:
# 1) solve: just solve the Poisson equation with
# given quantum+classical rho
# 2) iterate: iterate classical density so that the Poisson
# equation for quantum+classical rho is satisfied
# 3) propagate: propagate classical density in time, and solve
# the new Poisson equation
assert (calculation_mode == 'solve' or calculation_mode == 'iterate' or
calculation_mode == 'propagate')
self.calculation_mode = calculation_mode
# The density object must be attached, so that the electric field
# from all-electron density can be calculated
def set_density(self, density):
self.density = density
# Returns the classical density and the grid descriptor
def get_density(self, global_array=False):
if global_array:
return \
self.cl.gd.collect(self.classical_material.charge_density) * \
self.classical_material.sign, \
self.cl.gd
else:
return \
self.classical_material.charge_density * \
self.classical_material.sign, \
self.cl.gd
# Returns the quantum + classical density in the large classical box,
# so that the classical charge is refined into it and the quantum
# charge is coarsened there
def get_combined_data(self, qmdata=None, cldata=None, spacing=None,
qmgd=None, clgd=None):
if qmdata is None:
qmdata = self.density.rhot_g
if cldata is None:
cldata = (self.classical_material.charge_density *
self.classical_material.sign)
if qmgd is None:
qmgd = self.qm.gd
if clgd is None:
clgd = self.cl.gd
if spacing is None:
spacing = clgd.h_cv[0, 0]
spacing_au = spacing / Bohr # from Angstroms to a.u.
# Refine classical part
clgd = clgd.new_descriptor()
cl_g = cldata.copy()
while clgd.h_cv[0, 0] > spacing_au * 1.50: # 45:
clgd2 = clgd.refine()
cl_g = Transformer(clgd, clgd2).apply(cl_g)
clgd = clgd2
# Coarse quantum part
qmgd = qmgd.new_descriptor()
qm_g = qmdata.copy()
while qmgd.h_cv[0, 0] < clgd.h_cv[0, 0] * 0.95:
qmgd2 = qmgd.coarsen()
qm_g = Transformer(qmgd, qmgd2).apply(qm_g)
qmgd = qmgd2
assert np.all(np.absolute(qmgd.h_cv - clgd.h_cv) < 1e-12), \
" Spacings %.8f (qm) and %.8f (cl) Angstroms" \
% (qmgd.h_cv[0][0] * Bohr, clgd.h_cv[0][0] * Bohr)
# Do distribution on master
big_cl_g = clgd.collect(cl_g)
big_qm_g = qmgd.collect(qm_g, broadcast=True)
if clgd.comm.rank == 0:
# now find the corners
# r_gv_cl = \
# clgd.get_grid_point_coordinates().transpose((1, 2, 3, 0))
cind = (self.qm.corner1 / np.diag(clgd.h_cv) - 1).astype(int)
n = big_qm_g.shape
# print 'Corner points: ', self.qm.corner1*Bohr, \
# ' - ', self.qm.corner2*Bohr
# print 'Calculated points: ', r_gv_cl[tuple(cind)]*Bohr, \
# ' - ', r_gv_cl[tuple(cind+n+1)]*Bohr
big_cl_g[cind[0] + 1:cind[0] + n[0] + 1,
cind[1] + 1:cind[1] + n[1] + 1,
cind[2] + 1:cind[2] + n[2] + 1] += big_qm_g
clgd.distribute(big_cl_g, cl_g)
return cl_g, clgd
# Solve quantum and classical potentials, and add them up
def solve_solve(self, **kwargs):
self.phi_tot_qmgd, self.phi_tot_clgd, niter = \
self.potential_coupler.getPotential(
local_rho_qm_qmgd=self.qm.rho,
local_rho_cl_clgd=self.classical_material.sign *
self.classical_material.charge_density,
**kwargs)
self.qm.phi[:] = self.phi_tot_qmgd[:]
self.cl.phi[:] = self.phi_tot_clgd[:]
return niter
# Iterate classical and quantum potentials until convergence
def solve_iterate(self, **kwargs):
# Initial value (unefficient?)
self.solve_solve(**kwargs)
old_rho_qm = self.qm.rho.copy()
old_rho_cl = self.classical_material.charge_density.copy()
niter_cl = 0
while True:
# field from the potential
# E = -Div[Vh]
self.classical_material.solve_electric_field(self.cl.phi)
# Polarizations P0_j and Ptot
# P = (eps - eps0)E
self.classical_material.solve_polarizations()
# Classical charge density
# n = -Grad[P]
self.classical_material.solve_rho()
# Update electrostatic potential
# nabla^2 Vh = -4*pi*n
niter = self.solve_solve(**kwargs)
# Mix potential
try:
self.mix_phi
except:
self.mix_phi = SimpleMixer(0.10, self.qm.phi)
self.qm.phi = self.mix_phi.mix(self.qm.phi)
# Check convergence
niter_cl += 1
dRho = self.qm.gd.integrate(abs(self.qm.rho - old_rho_qm)) + \
self.cl.gd.integrate(
abs(self.classical_material.charge_density - old_rho_cl))
if (abs(dRho) < 1e-3):
break
old_rho_qm = self.qm.rho.copy()
old_rho_cl = (self.classical_material.sign *
self.classical_material.charge_density).copy()
return (niter, niter_cl)
def solve_propagate(self, **kwargs):
# 1) P(t) from P(t-dt) and J(t-dt/2)
self.classical_material.propagate_polarizations(self.time_step)
# 2) n(t) from P(t)
self.classical_material.solve_rho()
# 3a) V(t) from n(t)
niter = self.solve_solve(**kwargs)
# 4a) E(r) from V(t): E = -Div[Vh]
self.classical_material.solve_electric_field(self.cl.phi)
# 4b) Apply the kick by changing the electric field
if self.time == 0:
self.cl.rho_gs = self.classical_material.charge_density.copy()
self.qm.rho_gs = self.qm.rho.copy()
self.cl.phi_gs = self.cl.phi.copy()
self.cl.extrapolated_qm_phi_gs = self.cl.gd.zeros()
self.qm.phi_gs = self.qm.phi.copy()
self.classical_material.kick_electric_field(self.time_step,
self.kick)
# 5) J(t+dt/2) from J(t-dt/2) and P(t)
self.classical_material.propagate_currents(self.time_step)
# Update timer
self.time = self.time + self.time_step
# Do not propagate before the next time step
self.set_calculation_mode('solve')
return niter
def solve(self,
phi,
rho,
charge=None,
eps=None,
maxcharge=1e-6,
zero_initial_phi=False,
calculation_mode=None,
timer=None):
if self.density is None:
raise RuntimeError('FDTDPoissonSolver requires a density object.'
' Use set_density routine to initialize it.')
# Update local variables (which may
# have changed in SCF cycle or propagator)
self.qm.phi = phi
self.qm.rho = rho
if (self.calculation_mode == 'solve'):
# do not modify the polarizable material
niter = self.solve_solve(charge=None,
eps=eps,
maxcharge=maxcharge,
zero_initial_phi=False)
elif (self.calculation_mode == 'iterate'):
# find self-consistent density
niter = self.solve_iterate(charge=None,
eps=eps,
maxcharge=maxcharge,
zero_initial_phi=False)
elif (self.calculation_mode == 'propagate'):
# propagate one time step
niter = self.solve_propagate(charge=None,
eps=eps,
maxcharge=maxcharge,
zero_initial_phi=False)
phi = self.qm.phi
rho = self.qm.rho
return niter
# Classical contribution. Note the different origin.
def get_classical_dipole_moment(self):
r_gv = self.cl.gd.get_grid_point_coordinates().transpose((
1, 2, 3, 0)) - self.qm.corner1
return -1.0 * self.classical_material.sign * np.array(
[self.cl.gd.integrate(np.multiply(
r_gv[:, :, :, w] + self.qm.corner1[w],
self.classical_material.charge_density)) for w in range(3)])
# Quantum contribution
def get_quantum_dipole_moment(self):
return self.density.finegd.calculate_dipole_moment(self.density.rhot_g)
# Read restart data
def read(self, reader):
r = reader.hamiltonian.poisson
# FDTDPoissonSolver related data
self.description = r.description
self.time = r.time
self.time_step = r.time_step
# Try to read time-dependent information
self.kick = r.kick
self.maxiter = r.maxiter
# PoissonOrganizer: classical
self.cl = PoissonOrganizer()
self.cl.spacing_def = r.cl_spacing_def
self.cl.spacing = r.cl_spacing
self.cl.cell = np.diag(r.cl_cell)
self.cl.dparsize = None
# TODO: it should be possible to use different
# communicator after restart
if r.cl_world_comm:
self.cl.dcomm = world
else:
self.cl.dcomm = mpi.serial_comm
# Generate classical grid descriptor
self.initialize_clgd()
# Classical materials data
self.classical_material = PolarizableMaterial()
self.classical_material.read(r)
self.classical_material.initialize(self.cl.gd)
# PoissonOrganizer: quantum
self.qm = PoissonOrganizer()
self.qm.corner1 = r.qm_corner1
self.qm.corner2 = r.qm_corner2
self.given_corner_v1 = r.given_corner_1
self.given_corner_v2 = r.given_corner_2
self.given_cell = np.diag(r.given_cell)
self.hratios = r.hratios
self.shift_indices_1 = r.shift_indices_1.astype(int)
self.shift_indices_2 = r.shift_indices_2.astype(int)
self.num_indices = r.num_indices.astype(int)
self.num_refinements = int(r.num_refinements)
# Redefine atoms to suit the cut_cell routine
newatoms = read_atoms(reader.atoms)
newatoms.positions = newatoms.positions + self.qm.corner1 * Bohr
newatoms.set_cell(np.diag(self.given_cell))
self.create_subsystems(newatoms)
# Read self.classical_material.charge_density
if self.cl.gd.comm.rank == 0:
big_charge_density = \
np.array(r.get('classical_material_rho'), dtype=float)
else:
big_charge_density = None
self.cl.gd.distribute(big_charge_density,
self.classical_material.charge_density)
# Read self.classical_material.polarization_total
if self.cl.gd.comm.rank == 0:
big_polarization_total = \
np.array(r.get('polarization_total'), dtype=float)
else:
big_polarization_total = None
self.cl.gd.distribute(big_polarization_total,
self.classical_material.polarization_total)
# Read self.classical_material.polarizations
if self.cl.gd.comm.rank == 0:
big_polarizations = np.array(r.get('polarizations'), dtype=float)
else:
big_polarizations = None
self.cl.gd.distribute(big_polarizations,
self.classical_material.polarizations)
# Read self.classical_material.currents
if self.cl.gd.comm.rank == 0:
big_currents = np.array(r.get('currents'), dtype=float)
else:
big_currents = None
self.cl.gd.distribute(big_currents, self.classical_material.currents)
def write(self, writer):
# Classical materials data
self.classical_material.write(writer.child('classmat'))
# FDTDPoissonSolver related data
writer.write(
description=self.get_description(),
time=self.time,
time_step=self.time_step,
kick=self.kick,
maxiter=self.maxiter,
# PoissonOrganizer
cl_cell=np.diag(self.cl.cell),
cl_spacing_def=self.cl.spacing_def,
cl_spacing=self.cl.spacing,
cl_world_comm=self.cl.dcomm == world,
qm_corner1=self.qm.corner1,
qm_corner2=self.qm.corner2,
given_corner_1=self.given_corner_v1,
given_corner_2=self.given_corner_v2,
given_cell=np.diag(self.given_cell),
hratios=self.hratios,
shift_indices_1=self.shift_indices_1,
shift_indices_2=self.shift_indices_2,
num_refinements=self.num_refinements,
num_indices=self.num_indices)
# Write the classical charge density
charge_density = self.cl.gd.collect(
self.classical_material.charge_density)
writer.write(classical_material_rho=charge_density)
# Write the total polarization
polarization_total = self.cl.gd.collect(
self.classical_material.polarization_total)
writer.write(polarization_total=polarization_total)
# Write the partial polarizations
polarizations = self.cl.gd.collect(
self.classical_material.polarizations)
writer.write(polarizations=polarizations)
# Write the partial currents
currents = self.cl.gd.collect(self.classical_material.currents)
writer.write(currents=currents)
from gpaw.fdtd.poisson_fdtd import QSFDTD
from gpaw.fdtd.polarizable_material import PermittivityPlus, PolarizableMaterial, \
PolarizableSphere, PolarizableBox, \
PolarizableEllipsoid, PolarizableRod, \
PolarizableTetrahedron
from gpaw.test import equal
# Whole simulation cell (Angstroms)
cell = [40, 40, 20]
# Classical subsystem
classical_material = PolarizableMaterial()
classical_material.add_component(
PolarizableSphere(permittivity=PermittivityPlus(data=[[1.20, 0.20, 25.0]]),
center=[10, 10, 10],
radius=4.5))
classical_material.add_component(
PolarizableBox(permittivity=PermittivityPlus(data=[[1.40, 0.20, 25.0]]),
corner1=[18.1, 5.1, 5.1],
corner2=[22.9, 14.9, 14.9]))
classical_material.add_component(
PolarizableEllipsoid(
permittivity=PermittivityPlus(data=[[1.60, 0.20, 25.0]]),
center=[30.0, 10.0, 10.0],
radii=[3.9, 5.9, 4.9]))
classical_material.add_component(
PolarizableRod(permittivity=PermittivityPlus(data=[[1.80, 0.20, 25.0]]),
corners=[[10.0, 21.5, 10.0], [10.0, 33.5, 10.0]],
round_corners=True,
radius=3.9))
classical_material.add_component(
from gpaw.mpi import world
from gpaw.tddft import photoabsorption_spectrum, units
from gpaw.test import equal
import numpy as np
# Whole simulation cell (Angstroms)
cell = [20, 20, 30];
# Quantum subsystem
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)
class FDTDPoissonSolver:
def __init__(self,
nn=3,
relax='J',
eps=1e-24,
classical_material=None,
cell=None,
qm_spacing=0.30,
cl_spacing=1.20,
remove_moments=(1, 1),
potential_coupler='Refiner',
communicator=serial_comm,
restart_reader=None,
paw=None):
self.rank = mpi.rank
self.messages = []
if restart_reader is not None: # restart
assert paw is not None
self.read(paw=paw, reader=restart_reader)
return # we are ready
assert (potential_coupler in ['Multipoles', 'Refiner'])
self.potential_coupling_scheme = potential_coupler
if classical_material is None:
self.classical_material = PolarizableMaterial()
else:
self.classical_material = classical_material
self.set_calculation_mode('solve')
self.remove_moment_cl = remove_moments[0]
self.remove_moment_qm = remove_moments[1]
self.time = 0.0
self.time_step = 0.0
self.kick = np.array([0.0, 0.0, 0.0], dtype=float)
self.maxiter = 2000
self.eps = eps
self.relax = relax
self.nn = nn
# Only handle the quantities via self.qm or self.cl
self.cl = PoissonOrganizer()
self.cl.spacing_def = cl_spacing * np.ones(3) / Bohr
self.cl.extrapolated_qm_phi = None
self.cl.dcomm = communicator
self.cl.dparsize = None
self.qm = PoissonOrganizer(PoissonSolver) # Default solver
self.qm.spacing_def = qm_spacing * np.ones(3) / Bohr
self.qm.cell = np.array(cell) / Bohr
# Classical spacing and simulation cell
_cell = np.array(cell) / Bohr
self.cl.spacing = self.cl.spacing_def
if np.size(_cell) == 3:
self.cl.cell = np.diag(_cell)
else:
self.cl.cell = _cell
# Generate classical grid descriptor
self.initialize_clgd()
def get_description(self):
return 'FDTD+TDDFT'
# Generated classical GridDescriptors, after spacing and cell are known
def initialize_clgd(self):
N_c = get_number_of_grid_points(self.cl.cell, self.cl.spacing)
self.cl.spacing = np.diag(self.cl.cell) / N_c
self.cl.gd = GridDescriptor(N_c, self.cl.cell, False, self.cl.dcomm,
self.cl.dparsize)
self.cl.gd_global = GridDescriptor(N_c, self.cl.cell, False,
serial_comm, None)
self.cl.extrapolated_qm_phi = self.cl.gd.empty()
def estimate_memory(self, mem):
#self.cl.poisson_solver.estimate_memory(mem)
self.qm.poisson_solver.estimate_memory(mem)
# Return the TDDFT stencil by default
def get_stencil(self, mode='qm'):
if mode == 'qm':
return self.qm.poisson_solver.get_stencil()
else:
return self.cl.poisson_solver.get_stencil()
# Initialize both PoissonSolvers
def initialize(self, load_Gauss=False):
self.qm.poisson_solver.initialize(load_Gauss)
self.cl.poisson_solver.initialize(load_Gauss)
def set_grid_descriptor(self, qmgd):
self.qm.gd = qmgd
# Create quantum Poisson solver
self.qm.poisson_solver = PoissonSolver(
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(
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()
self.messages.append(
'\nFDTDPoissonSolver/grid descriptors and coupler:')
self.messages.append(' Domain parallelization with %i processes.' %
self.cl.gd.comm.size)
if self.cl.gd.comm == serial_comm:
self.messages.append(
' Communicator for domain parallelization: serial_comm')
elif self.cl.gd.comm == world:
self.messages.append(
' Communicator for domain parallelization: world')
elif self.cl.gd.comm == self.qm.gd.comm:
self.messages.append(
' Communicator for domain parallelization: dft_domain_comm')
else:
self.messages.append(
' Communicator for domain parallelization: %s' %
self.cl.gd.comm)
# Initialize potential coupler
if self.potential_coupling_scheme == 'Multipoles':
self.messages.append(
'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:
self.messages.append(
'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()
def cut_cell(self,
atoms_in,
vacuum=5.0,
corners=None,
create_subsystems=True):
qmh = self.qm.spacing_def
if corners is not None:
v1 = np.array(corners[0]).ravel() / Bohr
v2 = np.array(corners[1]).ravel() / Bohr
else: # Use vacuum
pos_old = atoms_in.get_positions()[0]
dmy_atoms = atoms_in.copy()
dmy_atoms.center(vacuum=vacuum)
pos_new = dmy_atoms.get_positions()[0]
v1 = (pos_old - pos_new) / Bohr
v2 = v1 + np.diag(dmy_atoms.get_cell()) / Bohr
# Needed for restarting
self.given_corner_v1 = v1 * Bohr
self.given_corner_v2 = v2 * Bohr
self.given_cell = atoms_in.get_cell()
# Sanity check: quantum box must be inside the classical one
assert (all([
v1[w] <= v2[w] and v1[w] >= 0 and v2[w] <= np.diag(self.cl.cell)[w]
for w in range(3)
]))
# Ratios of the user-given spacings
self.hratios = self.cl.spacing_def / qmh
self.num_refinements = 1 + int(
round(np.log(self.hratios[0]) / np.log(2.0)))
assert ([
int(round(np.log(self.hratios[w]) /
np.log(2.0))) == self.num_refinements for w in range(3)
])
# Create quantum grid
self.qm.cell = np.zeros((3, 3))
for w in range(3):
self.qm.cell[w, w] = v2[w] - v1[w]
N_c = get_number_of_grid_points(self.qm.cell, qmh)
self.qm.spacing = np.diag(self.qm.cell) / N_c
# Classical corner indices must be divisible with numb
if any(self.cl.spacing / self.qm.spacing >= 3):
numb = 1
elif any(self.cl.spacing / self.qm.spacing >= 2):
numb = 2
else:
numb = 4
# The index mismatch of the two simulation cells
self.num_indices = numb * np.ceil(
(np.array(v2) - np.array(v1)) / self.cl.spacing / numb)
self.num_indices_1 = numb * np.floor(
np.array(v1) / self.cl.spacing / numb)
self.num_indices_2 = numb * np.ceil(
np.array(v2) / self.cl.spacing / numb)
self.num_indices = self.num_indices_2 - self.num_indices_1
# Center, left, and right points of the suggested quantum grid
cp = 0.5 * (np.array(v1) + np.array(v2))
lp = cp - 0.5 * self.num_indices * self.cl.spacing
rp = cp + 0.5 * self.num_indices * self.cl.spacing
# Indices in the classical grid restricting the quantum grid
self.shift_indices_1 = np.round(lp / self.cl.spacing)
self.shift_indices_2 = self.shift_indices_1 + self.num_indices
# Sanity checks
assert(all([self.shift_indices_1[w] >= 0 and
self.shift_indices_2[w] <= self.cl.gd.N_c[w] for w in range(3)])), \
"Could not find appropriate quantum grid. Move it further away from the boundary."
# Corner coordinates
self.qm.corner1 = self.shift_indices_1 * self.cl.spacing
self.qm.corner2 = self.shift_indices_2 * self.cl.spacing
# Now the information for creating the subsystems is ready
if create_subsystems:
return self.create_subsystems(atoms_in)
def create_subsystems(self, atoms_in):
# Create new Atoms object
atoms_out = atoms_in.copy()
# New quantum grid
self.qm.cell = np.diag([
(self.shift_indices_2[w] - self.shift_indices_1[w]) *
self.cl.spacing[w] for w in range(3)
])
self.qm.spacing = self.cl.spacing / self.hratios
N_c = get_number_of_grid_points(self.qm.cell, self.qm.spacing)
atoms_out.set_cell(np.diag(self.qm.cell) * Bohr)
atoms_out.positions = atoms_in.get_positions() - self.qm.corner1 * Bohr
self.messages.append("Quantum box readjustment:")
self.messages.append(" Given cell: [%10.5f %10.5f %10.5f]" %
tuple(np.diag(atoms_in.get_cell())))
self.messages.append(" Given atomic coordinates:")
for s, c in zip(atoms_in.get_chemical_symbols(),
atoms_in.get_positions()):
self.messages.append(" %s %10.5f %10.5f %10.5f" %
(s, c[0], c[1], c[2]))
self.messages.append(" Readjusted cell: [%10.5f %10.5f %10.5f]" %
tuple(np.diag(atoms_out.get_cell())))
self.messages.append(" Readjusted atomic coordinates:")
for s, c in zip(atoms_out.get_chemical_symbols(),
atoms_out.get_positions()):
self.messages.append(" %s %10.5f %10.5f %10.5f" %
(s, c[0], c[1], c[2]))
self.messages.append(
" Given corner points: (%10.5f %10.5f %10.5f) - (%10.5f %10.5f %10.5f)"
%
(tuple(np.concatenate(
(self.given_corner_v1, self.given_corner_v2)))))
self.messages.append(
" Readjusted corner points: (%10.5f %10.5f %10.5f) - (%10.5f %10.5f %10.5f)"
%
(tuple(np.concatenate((self.qm.corner1, self.qm.corner2)) * Bohr)))
self.messages.append(
" Indices in classical grid: (%10i %10i %10i) - (%10i %10i %10i)"
%
(tuple(np.concatenate(
(self.shift_indices_1, self.shift_indices_2)))))
self.messages.append(
" Grid points in classical grid: (%10i %10i %10i)" %
(tuple(self.cl.gd.N_c)))
self.messages.append(
" Grid points in quantum grid: (%10i %10i %10i)" % (tuple(N_c)))
self.messages.append(
" Spacings in quantum grid: (%10.5f %10.5f %10.5f)" %
(tuple(np.diag(self.qm.cell) * Bohr / N_c)))
self.messages.append(" Spacings in classical grid: (%10.5f %10.5f %10.5f)" %
(tuple(np.diag(self.cl.cell) * Bohr / \
get_number_of_grid_points(self.cl.cell, self.cl.spacing))))
#self.messages.append(" Ratios of cl/qm spacings: (%10i %10i %10i)" % (tuple(self.hratios)))
#self.messages.append(" = (%10.2f %10.2f %10.2f)" %
# (tuple((np.diag(self.cl.cell) * Bohr / \
# get_number_of_grid_points(self.cl.cell,
# self.cl.spacing)) / \
# (np.diag(self.qm.cell) * Bohr / N_c))))
self.messages.append(" Needed number of refinements: %10i" %
self.num_refinements)
# First, create the quantum grid equivalent GridDescriptor self.cl.subgd.
# Then coarsen it until its h_cv equals that of self.cl.gd.
# Finally, map the points between clgd and coarsened subgrid.
subcell_cv = np.diag(self.qm.corner2 - self.qm.corner1)
N_c = get_number_of_grid_points(subcell_cv, self.cl.spacing)
N_c = self.shift_indices_2 - self.shift_indices_1
self.cl.subgds = []
self.cl.subgds.append(
GridDescriptor(N_c, subcell_cv, False, serial_comm,
self.cl.dparsize))
#self.messages.append(" N_c/spacing of the subgrid: %3i %3i %3i / %.4f %.4f %.4f" %
# (self.cl.subgds[0].N_c[0],
# self.cl.subgds[0].N_c[1],
# self.cl.subgds[0].N_c[2],
# self.cl.subgds[0].h_cv[0][0] * Bohr,
# self.cl.subgds[0].h_cv[1][1] * Bohr,
# self.cl.subgds[0].h_cv[2][2] * Bohr))
#self.messages.append(" shape from the subgrid: %3i %3i %3i" % (tuple(self.cl.subgds[0].empty().shape)))
self.cl.coarseners = []
self.cl.refiners = []
for n in range(self.num_refinements):
self.cl.subgds.append(self.cl.subgds[n].refine())
self.cl.refiners.append(
Transformer(self.cl.subgds[n], self.cl.subgds[n + 1]))
#self.messages.append(" refiners[%i] can perform the transformation (%3i %3i %3i) -> (%3i %3i %3i)" % (\
# n,
# self.cl.subgds[n].empty().shape[0],
# self.cl.subgds[n].empty().shape[1],
# self.cl.subgds[n].empty().shape[2],
# self.cl.subgds[n + 1].empty().shape[0],
# self.cl.subgds[n + 1].empty().shape[1],
# self.cl.subgds[n + 1].empty().shape[2]))
self.cl.coarseners.append(
Transformer(self.cl.subgds[n + 1], self.cl.subgds[n]))
self.cl.coarseners[:] = self.cl.coarseners[::-1]
# Now extend the grid in order to handle the zero boundary conditions that the refiner assumes
# The default interpolation order
self.extend_nn = Transformer(
GridDescriptor([8, 8, 8], [1, 1, 1], False, serial_comm, None),
GridDescriptor([8, 8, 8], [1, 1, 1], False, serial_comm,
None).coarsen()).nn
self.extended_num_indices = self.num_indices + [2, 2, 2]
# Center, left, and right points of the suggested quantum grid
extended_cp = 0.5 * (np.array(self.given_corner_v1 / Bohr) +
np.array(self.given_corner_v2 / Bohr))
extended_lp = extended_cp - 0.5 * (
self.extended_num_indices) * self.cl.spacing
extended_rp = extended_cp + 0.5 * (
self.extended_num_indices) * self.cl.spacing
# Indices in the classical grid restricting the quantum grid
self.extended_shift_indices_1 = np.round(extended_lp / self.cl.spacing)
self.extended_shift_indices_2 = self.extended_shift_indices_1 + self.extended_num_indices
#self.messages.append(' extended_shift_indices_1: %i %i %i' % (self.extended_shift_indices_1[0],self.extended_shift_indices_1[1], self.extended_shift_indices_1[2]))
#self.messages.append(' extended_shift_indices_2: %i %i %i' % (self.extended_shift_indices_2[0],self.extended_shift_indices_2[1], self.extended_shift_indices_2[2]))
#self.messages.append(' cl.gd.N_c: %i %i %i' % (self.cl.gd.N_c[0], self.cl.gd.N_c[1], self.cl.gd.N_c[2]))
# Sanity checks
assert(all([self.extended_shift_indices_1[w] >= 0 and
self.extended_shift_indices_2[w] <= self.cl.gd.N_c[w] for w in range(3)])), \
"Could not find appropriate quantum grid. Move it further away from the boundary."
# Corner coordinates
self.qm.extended_corner1 = self.extended_shift_indices_1 * self.cl.spacing
self.qm.extended_corner2 = self.extended_shift_indices_2 * self.cl.spacing
N_c = self.extended_shift_indices_2 - self.extended_shift_indices_1
self.cl.extended_subgds = []
self.cl.extended_refiners = []
extended_subcell_cv = np.diag(self.qm.extended_corner2 -
self.qm.extended_corner1)
self.cl.extended_subgds.append(
GridDescriptor(N_c, extended_subcell_cv, False, serial_comm, None))
for n in range(self.num_refinements):
self.cl.extended_subgds.append(self.cl.extended_subgds[n].refine())
self.cl.extended_refiners.append(
Transformer(self.cl.extended_subgds[n],
self.cl.extended_subgds[n + 1]))
#self.messages.append(" extended_refiners[%i] can perform the transformation (%3i %3i %3i) -> (%3i %3i %3i)" %
# (n,
# self.cl.extended_subgds[n].empty().shape[0],
# self.cl.extended_subgds[n].empty().shape[1],
# self.cl.extended_subgds[n].empty().shape[2],
# self.cl.extended_subgds[n + 1].empty().shape[0],
# self.cl.extended_subgds[n + 1].empty().shape[1],
# self.cl.extended_subgds[n + 1].empty().shape[2]))
#self.messages.append(" N_c/spacing of the refined subgrid: %3i %3i %3i / %.4f %.4f %.4f" %
# (self.cl.subgds[-1].N_c[0],
# self.cl.subgds[-1].N_c[1],
# self.cl.subgds[-1].N_c[2],
# self.cl.subgds[-1].h_cv[0][0] * Bohr,
# self.cl.subgds[-1].h_cv[1][1] * Bohr,
# self.cl.subgds[-1].h_cv[2][2] * Bohr))
#self.messages.append(" shape from the refined subgrid: %3i %3i %3i" %
# (tuple(self.cl.subgds[-1].empty().shape)))
self.extended_deltaIndex = 2**(self.num_refinements) * self.extend_nn
#self.messages.append(" self.extended_deltaIndex = %i" % self.extended_deltaIndex)
qgpts = self.cl.subgds[-1].coarsen().N_c
# Assure that one returns to the original shape
dmygd = self.cl.subgds[-1].coarsen()
for n in range(self.num_refinements - 1):
dmygd = dmygd.coarsen()
#self.messages.append(" N_c/spacing of the coarsened subgrid: %3i %3i %3i / %.4f %.4f %.4f" %
# (dmygd.N_c[0], dmygd.N_c[1], dmygd.N_c[2],
# dmygd.h_cv[0][0] * Bohr, dmygd.h_cv[1][1] * Bohr, dmygd.h_cv[2][2] * Bohr))
return atoms_out, self.qm.spacing[0] * Bohr, qgpts
def print_messages(self, printer_function):
printer_function("\n *** QSFDTD ***\n")
for msg in self.messages:
printer_function(msg)
for msg in self.classical_material.messages:
printer_function(msg)
printer_function("\n *********************\n")
# Set the time step
def set_time_step(self, time_step):
self.time_step = time_step
# Set the time
def set_time(self, time):
self.time = time
# Setup kick
def set_kick(self, kick):
self.kick = np.array(kick)
def finalize_propagation(self):
pass
def set_calculation_mode(self, calculation_mode):
# Three calculation modes are available:
# 1) solve: just solve the Poisson equation with
# given quantum+classical rho
# 2) iterate: iterate classical density so that the Poisson
# equation for quantum+classical rho is satisfied
# 3) propagate: propagate classical density in time, and solve
# the new Poisson equation
assert (calculation_mode == 'solve' or calculation_mode == 'iterate'
or calculation_mode == 'propagate')
self.calculation_mode = calculation_mode
# The density object must be attached, so that the electric field
# from all-electron density can be calculated
def set_density(self, density):
self.density = density
# Returns the classical density and the grid descriptor
def get_density(self, global_array=False):
if global_array:
return self.cl.gd.collect(self.classical_material.charge_density) * \
self.classical_material.sign, \
self.cl.gd
else:
return self.classical_material.charge_density * \
self.classical_material.sign, \
self.cl.gd
# Returns the quantum + classical density in the large classical box,
# so that the classical charge is coarsened into it and the quantum
# charge is refined there
def get_combined_data(self, qmdata=None, cldata=None, spacing=None):
if qmdata is None:
qmdata = self.density.rhot_g
if cldata is None:
cldata = self.classical_material.charge_density
if spacing is None:
spacing = self.cl.gd.h_cv[0, 0]
spacing_au = spacing / Bohr # from Angstroms to a.u.
# Collect data from different processes
cln = self.cl.gd.collect(cldata)
qmn = self.qm.gd.collect(qmdata)
clgd = GridDescriptor(self.cl.gd.N_c, self.cl.cell, False, serial_comm,
None)
if world.rank == 0:
cln *= self.classical_material.sign
# refine classical part
while clgd.h_cv[0, 0] > spacing_au * 1.50: # 45:
cln = Transformer(clgd, clgd.refine()).apply(cln)
clgd = clgd.refine()
# refine quantum part
qmgd = GridDescriptor(self.qm.gd.N_c, self.qm.cell, False,
serial_comm, None)
while qmgd.h_cv[0, 0] < clgd.h_cv[0, 0] * 0.95:
qmn = Transformer(qmgd, qmgd.coarsen()).apply(qmn)
qmgd = qmgd.coarsen()
assert np.all(qmgd.h_cv == clgd.h_cv
), " Spacings %.8f (qm) and %.8f (cl) Angstroms" % (
qmgd.h_cv[0][0] * Bohr, clgd.h_cv[0][0] * Bohr)
# now find the corners
r_gv_cl = clgd.get_grid_point_coordinates().transpose((1, 2, 3, 0))
cind = self.qm.corner1 / np.diag(clgd.h_cv) - 1
n = qmn.shape
# print 'Corner points: ', self.qm.corner1*Bohr, ' - ', self.qm.corner2*Bohr
# print 'Calculated points: ', r_gv_cl[tuple(cind)]*Bohr, ' - ', r_gv_cl[tuple(cind+n+1)]*Bohr
cln[cind[0] + 1:cind[0] + n[0] + 1, cind[1] + 1:cind[1] + n[1] + 1,
cind[2] + 1:cind[2] + n[2] + 1] += qmn
world.barrier()
return cln, clgd
# Solve quantum and classical potentials, and add them up
def solve_solve(self, **kwargs):
self.phi_tot_qmgd, self.phi_tot_clgd, niter = self.potential_coupler.getPotential(
local_rho_qm_qmgd=self.qm.rho,
local_rho_cl_clgd=self.classical_material.sign *
self.classical_material.charge_density,
**kwargs)
self.qm.phi[:] = self.phi_tot_qmgd[:]
self.cl.phi[:] = self.phi_tot_clgd[:]
return niter
# Iterate classical and quantum potentials until convergence
def solve_iterate(self, **kwargs):
# Initial value (unefficient?)
self.solve_solve(**kwargs)
old_rho_qm = self.qm.rho.copy()
old_rho_cl = self.classical_material.charge_density.copy()
niter_cl = 0
while True:
# field from the potential
self.classical_material.solve_electric_field(
self.cl.phi) # E = -Div[Vh]
# Polarizations P0_j and Ptot
self.classical_material.solve_polarizations() # P = (eps - eps0)E
# Classical charge density
self.classical_material.solve_rho() # n = -Grad[P]
# Update electrostatic potential # nabla^2 Vh = -4*pi*n
niter = self.solve_solve(**kwargs)
# Mix potential
try:
self.mix_phi
except:
self.mix_phi = SimpleMixer(0.10, self.qm.phi)
self.qm.phi = self.mix_phi.mix(self.qm.phi)
# Check convergence
niter_cl += 1
dRho = self.qm.gd.integrate(abs(self.qm.rho - old_rho_qm)) + \
self.cl.gd.integrate(abs(self.classical_material.charge_density - old_rho_cl))
if (abs(dRho) < 1e-3):
break
old_rho_qm = rho.copy()
old_rho_cl = (self.classical_material.sign *
self.classical_material.charge_density).copy()
return (niter, niter_cl)
def solve_propagate(self, **kwargs):
# 1) P(t) from P(t-dt) and J(t-dt/2)
self.classical_material.propagate_polarizations(self.time_step)
# 2) n(t) from P(t)
self.classical_material.solve_rho()
# 3a) V(t) from n(t)
niter = self.solve_solve(**kwargs)
# 4a) E(r) from V(t): E = -Div[Vh]
self.classical_material.solve_electric_field(self.cl.phi)
# 4b) Apply the kick by changing the electric field
if self.time == 0:
self.cl.rho_gs = self.classical_material.charge_density.copy()
self.qm.rho_gs = self.qm.rho.copy()
self.cl.phi_gs = self.cl.phi.copy()
self.cl.extrapolated_qm_phi_gs = self.cl.gd.zeros()
self.qm.phi_gs = self.qm.phi.copy()
self.classical_material.kick_electric_field(
self.time_step, self.kick)
# 5) J(t+dt/2) from J(t-dt/2) and P(t)
self.classical_material.propagate_currents(self.time_step)
# Update timer
self.time = self.time + self.time_step
# Do not propagate before the next time step
self.set_calculation_mode('solve')
return niter
def solve(self,
phi,
rho,
charge=None,
eps=None,
maxcharge=1e-6,
zero_initial_phi=False,
calculation_mode=None):
if self.density is None:
print 'FDTDPoissonSolver requires a density object.' \
' Use set_density routine to initialize it.'
raise
# Update local variables (which may have changed in SCF cycle or propagator)
self.qm.phi = phi
self.qm.rho = rho
if (self.calculation_mode == 'solve'
): # do not modify the polarizable material
niter = self.solve_solve(charge=None,
eps=eps,
maxcharge=maxcharge,
zero_initial_phi=False)
elif (self.calculation_mode == 'iterate'
): # find self-consistent density
niter = self.solve_iterate(charge=None,
eps=eps,
maxcharge=maxcharge,
zero_initial_phi=False)
elif (self.calculation_mode == 'propagate'): # propagate one time step
niter = self.solve_propagate(charge=None,
eps=eps,
maxcharge=maxcharge,
zero_initial_phi=False)
phi = self.qm.phi
rho = self.qm.rho
return niter
# Classical contribution. Note the different origin.
def get_classical_dipole_moment(self):
r_gv = self.cl.gd.get_grid_point_coordinates().transpose(
(1, 2, 3, 0)) - self.qm.corner1
return -1.0 * self.classical_material.sign * np.array([
self.cl.gd.integrate(
np.multiply(r_gv[:, :, :, w] + self.qm.corner1[w],
self.classical_material.charge_density))
for w in range(3)
])
# Quantum contribution
def get_quantum_dipole_moment(self):
return self.density.finegd.calculate_dipole_moment(self.density.rhot_g)
# Read restart data
def read(self, paw, reader):
r = reader
version = r['version']
# Helper function
def read_vector(v):
return np.array([
float(x) for x in v.replace('[', '').replace(']', '').split()
])
# FDTDPoissonSolver related data
self.eps = r['fdtd.eps']
self.nn = r['fdtd.nn']
self.relax = r['fdtd.relax']
self.potential_coupling_scheme = r['fdtd.coupling_scheme']
self.description = r['fdtd.description']
self.remove_moment_qm = int(r['fdtd.remove_moment_qm'])
self.remove_moment_cl = int(r['fdtd.remove_moment_cl'])
self.time = float(r['fdtd.time'])
self.time_step = float(r['fdtd.time_step'])
# Try to read time-dependent information
self.kick = read_vector(r['fdtd.kick'])
self.maxiter = int(r['fdtd.maxiter'])
# PoissonOrganizer: classical
self.cl = PoissonOrganizer()
self.cl.spacing_def = read_vector(r['fdtd.cl_spacing_def'])
self.cl.spacing = read_vector(r['fdtd.cl_spacing'])
self.cl.cell = np.diag(read_vector(r['fdtd.cl_cell']))
self.cl.dparsize = None
# TODO: it should be possible to use different
# communicator after restart
if r['fdtd.cl_world_comm']:
self.cl.dcomm = world
else:
self.cl.dcomm = mpi.serial_comm
# Generate classical grid descriptor
self.initialize_clgd()
# Classical materials data
self.classical_material = PolarizableMaterial()
self.classical_material.read(r)
self.classical_material.initialize(self.cl.gd)
# PoissonOrganizer: quantum
self.qm = PoissonOrganizer()
self.qm.corner1 = read_vector(r['fdtd.qm_corner1'])
self.qm.corner2 = read_vector(r['fdtd.qm_corner2'])
self.given_corner_v1 = read_vector(r['fdtd.given_corner_1'])
self.given_corner_v2 = read_vector(r['fdtd.given_corner_2'])
self.given_cell = np.diag(read_vector(r['fdtd.given_cell']))
self.hratios = read_vector(r['fdtd.hratios'])
self.shift_indices_1 = read_vector(r['fdtd.shift_indices_1'])
self.shift_indices_2 = read_vector(r['fdtd.shift_indices_2'])
self.num_indices = read_vector(r['fdtd.num_indices'])
self.num_refinements = int(r['fdtd.num_refinements'])
# Redefine atoms to suit the cut_cell routine
newatoms = paw.atoms.copy()
newatoms.positions = newatoms.positions + self.qm.corner1 * Bohr
newatoms.set_cell(np.diag(self.given_cell))
self.create_subsystems(newatoms)
# Read self.classical_material.charge_density
if self.cl.gd.comm.rank == 0:
big_charge_density = np.array(r.get('classical_material_rho'),
dtype=float)
else:
big_charge_density = None
self.cl.gd.distribute(big_charge_density,
self.classical_material.charge_density)
# Read self.classical_material.polarization_total
if self.cl.gd.comm.rank == 0:
big_polarization_total = np.array(r.get('polarization_total'),
dtype=float)
else:
big_polarization_total = None
self.cl.gd.distribute(big_polarization_total,
self.classical_material.polarization_total)
# Read self.classical_material.polarizations
if self.cl.gd.comm.rank == 0:
big_polarizations = np.array(r.get('polarizations'), dtype=float)
else:
big_polarizations = None
self.cl.gd.distribute(big_polarizations,
self.classical_material.polarizations)
# Read self.classical_material.currents
if self.cl.gd.comm.rank == 0:
big_currents = np.array(r.get('currents'), dtype=float)
else:
big_currents = None
self.cl.gd.distribute(big_currents, self.classical_material.currents)
# Write restart data
def write(self, paw, writer): # filename='poisson'):
rho = self.classical_material.charge_density
world = paw.wfs.world
domain_comm = self.cl.gd.comm
kpt_comm = paw.wfs.kd.comm
band_comm = paw.wfs.band_comm
master = (world.rank == 0)
parallel = (world.size > 1)
#w = gpaw_io_open(filename, 'w', world)
w = writer
# Classical materials data
w['classmat.num_components'] = len(self.classical_material.components)
self.classical_material.write(w)
# FDTDPoissonSolver related data
w['fdtd.eps'] = self.eps
w['fdtd.nn'] = self.nn
w['fdtd.relax'] = self.relax
w['fdtd.coupling_scheme'] = self.potential_coupling_scheme
w['fdtd.description'] = self.get_description()
w['fdtd.remove_moment_qm'] = self.remove_moment_qm
w['fdtd.remove_moment_cl'] = self.remove_moment_cl
w['fdtd.time'] = self.time
w['fdtd.time_step'] = self.time_step
w['fdtd.kick'] = self.kick
w['fdtd.maxiter'] = self.maxiter
# PoissonOrganizer
w['fdtd.cl_cell'] = np.diag(self.cl.cell)
w['fdtd.cl_spacing_def'] = self.cl.spacing_def
w['fdtd.cl_spacing'] = self.cl.spacing
w['fdtd.cl_world_comm'] = self.cl.dcomm == world
w['fdtd.qm_corner1'] = self.qm.corner1
w['fdtd.qm_corner2'] = self.qm.corner2
w['fdtd.given_corner_1'] = self.given_corner_v1
w['fdtd.given_corner_2'] = self.given_corner_v2
w['fdtd.given_cell'] = np.diag(self.given_cell)
w['fdtd.hratios'] = self.hratios
w['fdtd.shift_indices_1'] = self.shift_indices_1
w['fdtd.shift_indices_2'] = self.shift_indices_2
w['fdtd.num_refinements'] = self.num_refinements
w['fdtd.num_indices'] = self.num_indices
# Create dimensions for various netCDF variables:
ng = self.cl.gd.get_size_of_global_array()
# Write the classical charge density
w.dimension('nclgptsx', ng[0])
w.dimension('nclgptsy', ng[1])
w.dimension('nclgptsz', ng[2])
w.add('classical_material_rho', ('nclgptsx', 'nclgptsy', 'nclgptsz'),
dtype=float,
write=master)
if kpt_comm.rank == 0:
charge_density = self.cl.gd.collect(
self.classical_material.charge_density)
if master:
w.fill(charge_density)
# Write the total polarization
w.dimension('3', 3)
w.dimension('nclgptsx', ng[0])
w.dimension('nclgptsy', ng[1])
w.dimension('nclgptsz', ng[2])
w.add('polarization_total', ('3', 'nclgptsx', 'nclgptsy', 'nclgptsz'),
dtype=float,
write=master)
if kpt_comm.rank == 0:
polarization_total = self.cl.gd.collect(
self.classical_material.polarization_total)
if master:
w.fill(polarization_total)
# Write the partial polarizations
w.dimension('3', 3)
w.dimension('Nj', self.classical_material.Nj)
w.dimension('nclgptsx', ng[0])
w.dimension('nclgptsy', ng[1])
w.dimension('nclgptsz', ng[2])
w.add('polarizations', ('3', 'Nj', 'nclgptsx', 'nclgptsy', 'nclgptsz'),
dtype=float,
write=master)
if kpt_comm.rank == 0:
polarizations = self.cl.gd.collect(
self.classical_material.polarizations)
if master:
w.fill(polarizations)
# Write the partial currents
w.dimension('3', 3)
w.dimension('Nj', self.classical_material.Nj)
w.dimension('nclgptsx', ng[0])
w.dimension('nclgptsy', ng[1])
w.dimension('nclgptsz', ng[2])
w.add('currents', ('3', 'Nj', 'nclgptsx', 'nclgptsy', 'nclgptsz'),
dtype=float,
write=master)
if kpt_comm.rank == 0:
currents = self.cl.gd.collect(self.classical_material.currents)
if master:
w.fill(currents)
def __init__(self, nn=3,
relax='J',
eps=1e-24,
classical_material=None,
cell=None,
qm_spacing=0.30,
cl_spacing=1.20,
remove_moments=(1, 1),
potential_coupler='Refiner',
communicator=serial_comm,
restart_reader=None,
paw=None):
self.rank = mpi.rank
self.messages = []
if restart_reader is not None: # restart
assert paw is not None
self.read(paw = paw, reader=restart_reader)
return # we are ready
assert(potential_coupler in ['Multipoles', 'Refiner'])
self.potential_coupling_scheme = potential_coupler
if classical_material is None:
self.classical_material = PolarizableMaterial()
else:
self.classical_material = classical_material
self.set_calculation_mode('solve')
self.remove_moment_cl = remove_moments[0]
self.remove_moment_qm = remove_moments[1]
self.time = 0.0
self.time_step = 0.0
self.kick = np.array([0.0, 0.0, 0.0], dtype=float)
self.maxiter = 2000
self.eps = eps
self.relax= relax
self.nn = nn
# Only handle the quantities via self.qm or self.cl
self.cl = PoissonOrganizer()
self.cl.spacing_def = cl_spacing * np.ones(3) / Bohr
self.cl.extrapolated_qm_phi = None
self.cl.dcomm = communicator
self.cl.dparsize = None
self.qm = PoissonOrganizer(PoissonSolver) # Default solver
self.qm.spacing_def = qm_spacing * np.ones(3) / Bohr
self.qm.cell = np.array(cell) / Bohr
# Classical spacing and simulation cell
_cell = np.array(cell) / Bohr
self.cl.spacing = self.cl.spacing_def
if np.size(_cell) == 3:
self.cl.cell = np.diag(_cell)
else:
self.cl.cell = _cell
# Generate classical grid descriptor
self.initialize_clgd()
atoms = Atoms('Na2', atom_center + np.array([[-1.5, 0.0, 0.0],
[1.5, 0.0, 0.0]]))
# Permittivity of Gold
# J. Chem. Phys. 135, 084121 (2011); http://dx.doi.org/10.1063/1.3626549
eps_gold = PermittivityPlus(data=[[0.2350, 0.1551, 95.62],
[0.4411, 0.1480, -12.55],
[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],
# This test does the same calculation as ed.py, but using QSFDTD wrapper instead
# Accuracy
energy_eps = 0.0005
# Whole simulation cell (Angstroms)
cell = [20, 20, 30]
# Quantum subsystem
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',
large_cell = np.array([3.0 * radius, 3.0 * radius, 3.0 * radius])
# Permittivity of Gold (from J. Chem. Phys. 137, 074113 (2012))
gold = [
[0.2350, 0.1551, 95.62],
[0.4411, 0.1480, -12.55],
[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],
]
# 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),
)
PolarizableSphere,
PolarizableBox,
PolarizableEllipsoid,
PolarizableRod,
PolarizableTetrahedron,
)
from gpaw.mpi import world
from gpaw.tddft import photoabsorption_spectrum, units
from gpaw.test import equal
import numpy as np
# Whole simulation cell (Angstroms)
cell = [40, 40, 20]
# Classical subsystem
classical_material = PolarizableMaterial()
classical_material.add_component(
PolarizableSphere(permittivity=PermittivityPlus(data=[[1.20, 0.20, 25.0]]), center=[10, 10, 10], radius=4.5)
)
classical_material.add_component(
PolarizableBox(
permittivity=PermittivityPlus(data=[[1.40, 0.20, 25.0]]), corner1=[18.1, 5.1, 5.1], corner2=[22.9, 14.9, 14.9]
)
)
classical_material.add_component(
PolarizableEllipsoid(
permittivity=PermittivityPlus(data=[[1.60, 0.20, 25.0]]), center=[30.0, 10.0, 10.0], radii=[3.9, 5.9, 4.9]
)
)
classical_material.add_component(
PolarizableRod(
def read(self, paw, reader):
r = reader
version = r['version']
# Helper function
def read_vector(v):
return np.array([float(x) for x in v.replace('[','').replace(']','').split()])
# FDTDPoissonSolver related data
self.eps = r['fdtd.eps']
self.nn = r['fdtd.nn']
self.relax = r['fdtd.relax']
self.potential_coupling_scheme = r['fdtd.coupling_scheme']
self.description = r['fdtd.description']
self.remove_moment_qm = int(r['fdtd.remove_moment_qm'])
self.remove_moment_cl = int(r['fdtd.remove_moment_cl'])
self.time = float(r['fdtd.time'])
self.time_step = float(r['fdtd.time_step'])
# Try to read time-dependent information
self.kick = read_vector(r['fdtd.kick'])
self.maxiter = int(r['fdtd.maxiter'])
# PoissonOrganizer: classical
self.cl = PoissonOrganizer()
self.cl.spacing_def = read_vector(r['fdtd.cl_spacing_def'])
self.cl.spacing = read_vector(r['fdtd.cl_spacing'])
self.cl.cell = np.diag(read_vector(r['fdtd.cl_cell']))
self.cl.dparsize = None
# TODO: it should be possible to use different
# communicator after restart
if r['fdtd.cl_world_comm']:
self.cl.dcomm = world
else:
self.cl.dcomm = mpi.serial_comm
# Generate classical grid descriptor
self.initialize_clgd()
# Classical materials data
self.classical_material = PolarizableMaterial()
self.classical_material.read(r)
self.classical_material.initialize(self.cl.gd)
# PoissonOrganizer: quantum
self.qm = PoissonOrganizer()
self.qm.corner1 = read_vector(r['fdtd.qm_corner1'])
self.qm.corner2 = read_vector(r['fdtd.qm_corner2'])
self.given_corner_v1 = read_vector(r['fdtd.given_corner_1'])
self.given_corner_v2 = read_vector(r['fdtd.given_corner_2'])
self.given_cell = np.diag(read_vector(r['fdtd.given_cell']))
self.hratios = read_vector(r['fdtd.hratios'])
self.shift_indices_1 = read_vector(r['fdtd.shift_indices_1'])
self.shift_indices_2 = read_vector(r['fdtd.shift_indices_2'])
self.num_indices = read_vector(r['fdtd.num_indices'])
self.num_refinements = int(r['fdtd.num_refinements'])
# Redefine atoms to suit the cut_cell routine
newatoms = paw.atoms.copy()
newatoms.positions = newatoms.positions + self.qm.corner1*Bohr
newatoms.set_cell(np.diag(self.given_cell))
self.create_subsystems(newatoms)
# Read self.classical_material.charge_density
if self.cl.gd.comm.rank == 0:
big_charge_density = np.array(r.get('classical_material_rho'), dtype=float)
else:
big_charge_density = None
self.cl.gd.distribute(big_charge_density, self.classical_material.charge_density)
# Read self.classical_material.polarization_total
if self.cl.gd.comm.rank == 0:
big_polarization_total = np.array(r.get('polarization_total'), dtype=float)
else:
big_polarization_total = None
self.cl.gd.distribute(big_polarization_total, self.classical_material.polarization_total)
# Read self.classical_material.polarizations
if self.cl.gd.comm.rank == 0:
big_polarizations = np.array(r.get('polarizations'),
dtype=float)
else:
big_polarizations = None
self.cl.gd.distribute(big_polarizations, self.classical_material.polarizations)
# Read self.classical_material.currents
if self.cl.gd.comm.rank == 0:
big_currents = np.array(r.get('currents'),
dtype=float)
else:
big_currents = None
self.cl.gd.distribute(big_currents, self.classical_material.currents)
large_cell = [20, 20, 30]
# Quantum subsystem
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]])
# Permittivity file
if world.rank == 0:
fo = open('ed.txt', 'w')
fo.writelines(['1.20 0.20 25.0'])
fo.close()
world.barrier()
# Classical subsystem
classical_material = PolarizableMaterial()
sphere_center = np.array([10.0, 10.0, 10.0])
classical_material.add_component(
PolarizableSphere(permittivity=PermittivityPlus('ed.txt'),
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')
def read(self, paw, reader):
r = reader
version = r['version']
# Helper function
def read_vector(v):
return np.array([
float(x) for x in v.replace('[', '').replace(']', '').split()
])
# FDTDPoissonSolver related data
self.eps = r['fdtd.eps']
self.nn = r['fdtd.nn']
self.relax = r['fdtd.relax']
self.potential_coupling_scheme = r['fdtd.coupling_scheme']
self.description = r['fdtd.description']
self.remove_moment_qm = int(r['fdtd.remove_moment_qm'])
self.remove_moment_cl = int(r['fdtd.remove_moment_cl'])
self.time = float(r['fdtd.time'])
self.time_step = float(r['fdtd.time_step'])
# Try to read time-dependent information
self.kick = read_vector(r['fdtd.kick'])
self.maxiter = int(r['fdtd.maxiter'])
# PoissonOrganizer: classical
self.cl = PoissonOrganizer()
self.cl.spacing_def = read_vector(r['fdtd.cl_spacing_def'])
self.cl.spacing = read_vector(r['fdtd.cl_spacing'])
self.cl.cell = np.diag(read_vector(r['fdtd.cl_cell']))
self.cl.dparsize = None
# TODO: it should be possible to use different
# communicator after restart
if r['fdtd.cl_world_comm']:
self.cl.dcomm = world
else:
self.cl.dcomm = mpi.serial_comm
# Generate classical grid descriptor
self.initialize_clgd()
# Classical materials data
self.classical_material = PolarizableMaterial()
self.classical_material.read(r)
self.classical_material.initialize(self.cl.gd)
# PoissonOrganizer: quantum
self.qm = PoissonOrganizer()
self.qm.corner1 = read_vector(r['fdtd.qm_corner1'])
self.qm.corner2 = read_vector(r['fdtd.qm_corner2'])
self.given_corner_v1 = read_vector(r['fdtd.given_corner_1'])
self.given_corner_v2 = read_vector(r['fdtd.given_corner_2'])
self.given_cell = np.diag(read_vector(r['fdtd.given_cell']))
self.hratios = read_vector(r['fdtd.hratios'])
self.shift_indices_1 = read_vector(r['fdtd.shift_indices_1'])
self.shift_indices_2 = read_vector(r['fdtd.shift_indices_2'])
self.num_indices = read_vector(r['fdtd.num_indices'])
self.num_refinements = int(r['fdtd.num_refinements'])
# Redefine atoms to suit the cut_cell routine
newatoms = paw.atoms.copy()
newatoms.positions = newatoms.positions + self.qm.corner1 * Bohr
newatoms.set_cell(np.diag(self.given_cell))
self.create_subsystems(newatoms)
# Read self.classical_material.charge_density
if self.cl.gd.comm.rank == 0:
big_charge_density = np.array(r.get('classical_material_rho'),
dtype=float)
else:
big_charge_density = None
self.cl.gd.distribute(big_charge_density,
self.classical_material.charge_density)
# Read self.classical_material.polarization_total
if self.cl.gd.comm.rank == 0:
big_polarization_total = np.array(r.get('polarization_total'),
dtype=float)
else:
big_polarization_total = None
self.cl.gd.distribute(big_polarization_total,
self.classical_material.polarization_total)
# Read self.classical_material.polarizations
if self.cl.gd.comm.rank == 0:
big_polarizations = np.array(r.get('polarizations'), dtype=float)
else:
big_polarizations = None
self.cl.gd.distribute(big_polarizations,
self.classical_material.polarizations)
# Read self.classical_material.currents
if self.cl.gd.comm.rank == 0:
big_currents = np.array(r.get('currents'), dtype=float)
else:
big_currents = None
self.cl.gd.distribute(big_currents, self.classical_material.currents)
# Whole simulation cell (Angstroms)
large_cell = np.array([3 * radius, 3 * radius, 3 * radius])
# Permittivity of Gold
# J. Chem. Phys. 135, 084121 (2011); http://dx.doi.org/10.1063/1.3626549
gold = [[0.2350, 0.1551, 95.62],
[0.4411, 0.1480, -12.55],
[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]]
# 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))
class FDTDPoissonSolver:
def __init__(self, nn=3,
relax='J',
eps=1e-24,
classical_material=None,
cell=None,
qm_spacing=0.30,
cl_spacing=1.20,
remove_moments=(1, 1),
potential_coupler='Refiner',
communicator=serial_comm,
restart_reader=None,
paw=None):
self.rank = mpi.rank
self.messages = []
if restart_reader is not None: # restart
assert paw is not None
self.read(paw = paw, reader=restart_reader)
return # we are ready
assert(potential_coupler in ['Multipoles', 'Refiner'])
self.potential_coupling_scheme = potential_coupler
if classical_material is None:
self.classical_material = PolarizableMaterial()
else:
self.classical_material = classical_material
self.set_calculation_mode('solve')
self.remove_moment_cl = remove_moments[0]
self.remove_moment_qm = remove_moments[1]
self.time = 0.0
self.time_step = 0.0
self.kick = np.array([0.0, 0.0, 0.0], dtype=float)
self.maxiter = 2000
self.eps = eps
self.relax= relax
self.nn = nn
# Only handle the quantities via self.qm or self.cl
self.cl = PoissonOrganizer()
self.cl.spacing_def = cl_spacing * np.ones(3) / Bohr
self.cl.extrapolated_qm_phi = None
self.cl.dcomm = communicator
self.cl.dparsize = None
self.qm = PoissonOrganizer(PoissonSolver) # Default solver
self.qm.spacing_def = qm_spacing * np.ones(3) / Bohr
self.qm.cell = np.array(cell) / Bohr
# Classical spacing and simulation cell
_cell = np.array(cell) / Bohr
self.cl.spacing = self.cl.spacing_def
if np.size(_cell) == 3:
self.cl.cell = np.diag(_cell)
else:
self.cl.cell = _cell
# Generate classical grid descriptor
self.initialize_clgd()
def get_description(self):
return 'FDTD+TDDFT'
# Generated classical GridDescriptors, after spacing and cell are known
def initialize_clgd(self):
N_c = get_number_of_grid_points(self.cl.cell, self.cl.spacing)
self.cl.spacing = np.diag(self.cl.cell) / N_c
self.cl.gd = GridDescriptor(N_c,
self.cl.cell,
False,
self.cl.dcomm,
self.cl.dparsize)
self.cl.gd_global = GridDescriptor(N_c,
self.cl.cell,
False,
serial_comm,
None)
self.cl.extrapolated_qm_phi = self.cl.gd.empty()
def estimate_memory(self, mem):
#self.cl.poisson_solver.estimate_memory(mem)
self.qm.poisson_solver.estimate_memory(mem)
# Return the TDDFT stencil by default
def get_stencil(self, mode='qm'):
if mode=='qm':
return self.qm.poisson_solver.get_stencil()
else:
return self.cl.poisson_solver.get_stencil()
# Initialize both PoissonSolvers
def initialize(self, load_Gauss=False):
self.qm.poisson_solver.initialize(load_Gauss)
self.cl.poisson_solver.initialize(load_Gauss)
def set_grid_descriptor(self, qmgd):
self.qm.gd = qmgd
# Create quantum Poisson solver
self.qm.poisson_solver = PoissonSolver(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(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()
self.messages.append('\nFDTDPoissonSolver/grid descriptors and coupler:')
self.messages.append(' Domain parallelization with %i processes.' % self.cl.gd.comm.size)
if self.cl.gd.comm==serial_comm:
self.messages.append(' Communicator for domain parallelization: serial_comm')
elif self.cl.gd.comm==world:
self.messages.append(' Communicator for domain parallelization: world')
elif self.cl.gd.comm==self.qm.gd.comm:
self.messages.append(' Communicator for domain parallelization: dft_domain_comm')
else:
self.messages.append(' Communicator for domain parallelization: %s' % self.cl.gd.comm)
# Initialize potential coupler
if self.potential_coupling_scheme == 'Multipoles':
self.messages.append('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:
self.messages.append('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()
def cut_cell(self, atoms_in, vacuum=5.0, corners=None, create_subsystems=True):
qmh = self.qm.spacing_def
if corners is not None:
v1 = np.array(corners[0]).ravel() / Bohr
v2 = np.array(corners[1]).ravel() / Bohr
else: # Use vacuum
pos_old = atoms_in.get_positions()[0];
dmy_atoms = atoms_in.copy()
dmy_atoms.center(vacuum=vacuum)
pos_new = dmy_atoms.get_positions()[0];
v1 = (pos_old - pos_new)/Bohr
v2 = v1 + np.diag(dmy_atoms.get_cell())/Bohr
# Needed for restarting
self.given_corner_v1 = v1 * Bohr
self.given_corner_v2 = v2 * Bohr
self.given_cell = atoms_in.get_cell()
# Sanity check: quantum box must be inside the classical one
assert(all([v1[w] <= v2[w] and
v1[w] >= 0 and
v2[w] <= np.diag(self.cl.cell)[w] for w in range(3)]))
# Ratios of the user-given spacings
self.hratios = self.cl.spacing_def / qmh
self.num_refinements = 1 + int(round(np.log(self.hratios[0]) / np.log(2.0)))
assert([int(round(np.log(self.hratios[w]) / np.log(2.0))) == self.num_refinements for w in range(3)])
# Create quantum grid
self.qm.cell = np.zeros((3, 3))
for w in range(3):
self.qm.cell[w, w] = v2[w] - v1[w]
N_c = get_number_of_grid_points(self.qm.cell, qmh)
self.qm.spacing = np.diag(self.qm.cell) / N_c
# Classical corner indices must be divisible with numb
if any(self.cl.spacing / self.qm.spacing >= 3):
numb = 1
elif any(self.cl.spacing / self.qm.spacing >= 2):
numb = 2
else:
numb = 4
# The index mismatch of the two simulation cells
self.num_indices = numb * np.ceil((np.array(v2) -
np.array(v1)) /
self.cl.spacing / numb)
self.num_indices_1 = numb * np.floor(np.array(v1) / self.cl.spacing / numb)
self.num_indices_2 = numb * np.ceil(np.array(v2) / self.cl.spacing / numb)
self.num_indices = self.num_indices_2 - self.num_indices_1
# Center, left, and right points of the suggested quantum grid
cp = 0.5 * (np.array(v1) + np.array(v2))
lp = cp - 0.5 * self.num_indices * self.cl.spacing
rp = cp + 0.5 * self.num_indices * self.cl.spacing
# Indices in the classical grid restricting the quantum grid
self.shift_indices_1 = np.round(lp / self.cl.spacing)
self.shift_indices_2 = self.shift_indices_1 + self.num_indices
# Sanity checks
assert(all([self.shift_indices_1[w] >= 0 and
self.shift_indices_2[w] <= self.cl.gd.N_c[w] for w in range(3)])), \
"Could not find appropriate quantum grid. Move it further away from the boundary."
# Corner coordinates
self.qm.corner1 = self.shift_indices_1 * self.cl.spacing
self.qm.corner2 = self.shift_indices_2 * self.cl.spacing
# Now the information for creating the subsystems is ready
if create_subsystems:
return self.create_subsystems(atoms_in)
def create_subsystems(self, atoms_in):
# Create new Atoms object
atoms_out = atoms_in.copy()
# New quantum grid
self.qm.cell = np.diag([(self.shift_indices_2[w] - self.shift_indices_1[w])*self.cl.spacing[w] for w in range(3)])
self.qm.spacing = self.cl.spacing / self.hratios
N_c = get_number_of_grid_points(self.qm.cell, self.qm.spacing)
atoms_out.set_cell(np.diag(self.qm.cell) * Bohr)
atoms_out.positions = atoms_in.get_positions() - self.qm.corner1 * Bohr
self.messages.append("Quantum box readjustment:")
self.messages.append(" Given cell: [%10.5f %10.5f %10.5f]" % tuple(np.diag(atoms_in.get_cell())))
self.messages.append(" Given atomic coordinates:")
for s, c in zip(atoms_in.get_chemical_symbols(), atoms_in.get_positions()):
self.messages.append(" %s %10.5f %10.5f %10.5f" % (s, c[0], c[1], c[2]))
self.messages.append(" Readjusted cell: [%10.5f %10.5f %10.5f]" % tuple(np.diag(atoms_out.get_cell())))
self.messages.append(" Readjusted atomic coordinates:")
for s, c in zip(atoms_out.get_chemical_symbols(), atoms_out.get_positions()):
self.messages.append(" %s %10.5f %10.5f %10.5f" % (s, c[0], c[1], c[2]))
self.messages.append(" Given corner points: (%10.5f %10.5f %10.5f) - (%10.5f %10.5f %10.5f)" %
(tuple(np.concatenate((self.given_corner_v1, self.given_corner_v2)))))
self.messages.append(" Readjusted corner points: (%10.5f %10.5f %10.5f) - (%10.5f %10.5f %10.5f)" %
(tuple(np.concatenate((self.qm.corner1,
self.qm.corner2)) * Bohr)))
self.messages.append(" Indices in classical grid: (%10i %10i %10i) - (%10i %10i %10i)" %
(tuple(np.concatenate((self.shift_indices_1,
self.shift_indices_2)))))
self.messages.append(" Grid points in classical grid: (%10i %10i %10i)" % (tuple(self.cl.gd.N_c)))
self.messages.append(" Grid points in quantum grid: (%10i %10i %10i)" % (tuple(N_c)))
self.messages.append(" Spacings in quantum grid: (%10.5f %10.5f %10.5f)" %
(tuple(np.diag(self.qm.cell) * Bohr / N_c)))
self.messages.append(" Spacings in classical grid: (%10.5f %10.5f %10.5f)" %
(tuple(np.diag(self.cl.cell) * Bohr / \
get_number_of_grid_points(self.cl.cell, self.cl.spacing))))
#self.messages.append(" Ratios of cl/qm spacings: (%10i %10i %10i)" % (tuple(self.hratios)))
#self.messages.append(" = (%10.2f %10.2f %10.2f)" %
# (tuple((np.diag(self.cl.cell) * Bohr / \
# get_number_of_grid_points(self.cl.cell,
# self.cl.spacing)) / \
# (np.diag(self.qm.cell) * Bohr / N_c))))
self.messages.append(" Needed number of refinements: %10i" % self.num_refinements)
# First, create the quantum grid equivalent GridDescriptor self.cl.subgd.
# Then coarsen it until its h_cv equals that of self.cl.gd.
# Finally, map the points between clgd and coarsened subgrid.
subcell_cv = np.diag(self.qm.corner2 - self.qm.corner1)
N_c = get_number_of_grid_points(subcell_cv, self.cl.spacing)
N_c = self.shift_indices_2 - self.shift_indices_1
self.cl.subgds = []
self.cl.subgds.append(GridDescriptor(N_c, subcell_cv, False, serial_comm, self.cl.dparsize))
#self.messages.append(" N_c/spacing of the subgrid: %3i %3i %3i / %.4f %.4f %.4f" %
# (self.cl.subgds[0].N_c[0],
# self.cl.subgds[0].N_c[1],
# self.cl.subgds[0].N_c[2],
# self.cl.subgds[0].h_cv[0][0] * Bohr,
# self.cl.subgds[0].h_cv[1][1] * Bohr,
# self.cl.subgds[0].h_cv[2][2] * Bohr))
#self.messages.append(" shape from the subgrid: %3i %3i %3i" % (tuple(self.cl.subgds[0].empty().shape)))
self.cl.coarseners = []
self.cl.refiners = []
for n in range(self.num_refinements):
self.cl.subgds.append(self.cl.subgds[n].refine())
self.cl.refiners.append(Transformer(self.cl.subgds[n], self.cl.subgds[n + 1]))
#self.messages.append(" refiners[%i] can perform the transformation (%3i %3i %3i) -> (%3i %3i %3i)" % (\
# n,
# self.cl.subgds[n].empty().shape[0],
# self.cl.subgds[n].empty().shape[1],
# self.cl.subgds[n].empty().shape[2],
# self.cl.subgds[n + 1].empty().shape[0],
# self.cl.subgds[n + 1].empty().shape[1],
# self.cl.subgds[n + 1].empty().shape[2]))
self.cl.coarseners.append(Transformer(self.cl.subgds[n + 1], self.cl.subgds[n]))
self.cl.coarseners[:] = self.cl.coarseners[::-1]
# Now extend the grid in order to handle the zero boundary conditions that the refiner assumes
# The default interpolation order
self.extend_nn = Transformer(GridDescriptor([8, 8, 8], [1, 1, 1], False, serial_comm, None),
GridDescriptor([8, 8, 8], [1, 1, 1], False, serial_comm, None).coarsen()).nn
self.extended_num_indices = self.num_indices + [2, 2, 2]
# Center, left, and right points of the suggested quantum grid
extended_cp = 0.5 * (np.array(self.given_corner_v1/Bohr) + np.array(self.given_corner_v2/Bohr))
extended_lp = extended_cp - 0.5 * (self.extended_num_indices) * self.cl.spacing
extended_rp = extended_cp + 0.5 * (self.extended_num_indices) * self.cl.spacing
# Indices in the classical grid restricting the quantum grid
self.extended_shift_indices_1 = np.round(extended_lp / self.cl.spacing)
self.extended_shift_indices_2 = self.extended_shift_indices_1 + self.extended_num_indices
#self.messages.append(' extended_shift_indices_1: %i %i %i' % (self.extended_shift_indices_1[0],self.extended_shift_indices_1[1], self.extended_shift_indices_1[2]))
#self.messages.append(' extended_shift_indices_2: %i %i %i' % (self.extended_shift_indices_2[0],self.extended_shift_indices_2[1], self.extended_shift_indices_2[2]))
#self.messages.append(' cl.gd.N_c: %i %i %i' % (self.cl.gd.N_c[0], self.cl.gd.N_c[1], self.cl.gd.N_c[2]))
# Sanity checks
assert(all([self.extended_shift_indices_1[w] >= 0 and
self.extended_shift_indices_2[w] <= self.cl.gd.N_c[w] for w in range(3)])), \
"Could not find appropriate quantum grid. Move it further away from the boundary."
# Corner coordinates
self.qm.extended_corner1 = self.extended_shift_indices_1 * self.cl.spacing
self.qm.extended_corner2 = self.extended_shift_indices_2 * self.cl.spacing
N_c = self.extended_shift_indices_2 - self.extended_shift_indices_1
self.cl.extended_subgds = []
self.cl.extended_refiners = []
extended_subcell_cv = np.diag(self.qm.extended_corner2 - self.qm.extended_corner1)
self.cl.extended_subgds.append(GridDescriptor(N_c,
extended_subcell_cv,
False,
serial_comm,
None))
for n in range(self.num_refinements):
self.cl.extended_subgds.append(self.cl.extended_subgds[n].refine())
self.cl.extended_refiners.append(Transformer(self.cl.extended_subgds[n], self.cl.extended_subgds[n + 1]))
#self.messages.append(" extended_refiners[%i] can perform the transformation (%3i %3i %3i) -> (%3i %3i %3i)" %
# (n,
# self.cl.extended_subgds[n].empty().shape[0],
# self.cl.extended_subgds[n].empty().shape[1],
# self.cl.extended_subgds[n].empty().shape[2],
# self.cl.extended_subgds[n + 1].empty().shape[0],
# self.cl.extended_subgds[n + 1].empty().shape[1],
# self.cl.extended_subgds[n + 1].empty().shape[2]))
#self.messages.append(" N_c/spacing of the refined subgrid: %3i %3i %3i / %.4f %.4f %.4f" %
# (self.cl.subgds[-1].N_c[0],
# self.cl.subgds[-1].N_c[1],
# self.cl.subgds[-1].N_c[2],
# self.cl.subgds[-1].h_cv[0][0] * Bohr,
# self.cl.subgds[-1].h_cv[1][1] * Bohr,
# self.cl.subgds[-1].h_cv[2][2] * Bohr))
#self.messages.append(" shape from the refined subgrid: %3i %3i %3i" %
# (tuple(self.cl.subgds[-1].empty().shape)))
self.extended_deltaIndex = 2 ** (self.num_refinements) * self.extend_nn
#self.messages.append(" self.extended_deltaIndex = %i" % self.extended_deltaIndex)
qgpts = self.cl.subgds[-1].coarsen().N_c
# Assure that one returns to the original shape
dmygd = self.cl.subgds[-1].coarsen()
for n in range(self.num_refinements - 1):
dmygd = dmygd.coarsen()
#self.messages.append(" N_c/spacing of the coarsened subgrid: %3i %3i %3i / %.4f %.4f %.4f" %
# (dmygd.N_c[0], dmygd.N_c[1], dmygd.N_c[2],
# dmygd.h_cv[0][0] * Bohr, dmygd.h_cv[1][1] * Bohr, dmygd.h_cv[2][2] * Bohr))
return atoms_out, self.qm.spacing[0] * Bohr, qgpts
def print_messages(self, printer_function):
printer_function("\n *** QSFDTD ***\n")
for msg in self.messages:
printer_function(msg)
for msg in self.classical_material.messages:
printer_function(msg)
printer_function("\n *********************\n")
# Set the time step
def set_time_step(self, time_step):
self.time_step = time_step
# Set the time
def set_time(self, time):
self.time = time
# Setup kick
def set_kick(self, kick):
self.kick = np.array(kick)
def finalize_propagation(self):
pass
def set_calculation_mode(self, calculation_mode):
# Three calculation modes are available:
# 1) solve: just solve the Poisson equation with
# given quantum+classical rho
# 2) iterate: iterate classical density so that the Poisson
# equation for quantum+classical rho is satisfied
# 3) propagate: propagate classical density in time, and solve
# the new Poisson equation
assert(calculation_mode == 'solve' or
calculation_mode == 'iterate' or
calculation_mode == 'propagate')
self.calculation_mode = calculation_mode
# The density object must be attached, so that the electric field
# from all-electron density can be calculated
def set_density(self, density):
self.density = density
# Returns the classical density and the grid descriptor
def get_density(self, global_array=False):
if global_array:
return self.cl.gd.collect(self.classical_material.charge_density) * \
self.classical_material.sign, \
self.cl.gd
else:
return self.classical_material.charge_density * \
self.classical_material.sign, \
self.cl.gd
# Returns the quantum + classical density in the large classical box,
# so that the classical charge is coarsened into it and the quantum
# charge is refined there
def get_combined_data(self, qmdata=None, cldata=None, spacing=None):
if qmdata is None:
qmdata = self.density.rhot_g
if cldata is None:
cldata = self.classical_material.charge_density
if spacing is None:
spacing = self.cl.gd.h_cv[0, 0]
spacing_au = spacing / Bohr # from Angstroms to a.u.
# Collect data from different processes
cln = self.cl.gd.collect(cldata)
qmn = self.qm.gd.collect(qmdata)
clgd = GridDescriptor(self.cl.gd.N_c,
self.cl.cell,
False,
serial_comm,
None)
if world.rank == 0:
cln *= self.classical_material.sign
# refine classical part
while clgd.h_cv[0, 0] > spacing_au * 1.50: # 45:
cln = Transformer(clgd, clgd.refine()).apply(cln)
clgd = clgd.refine()
# refine quantum part
qmgd = GridDescriptor(self.qm.gd.N_c,
self.qm.cell,
False,
serial_comm,
None)
while qmgd.h_cv[0, 0] < clgd.h_cv[0, 0] * 0.95:
qmn = Transformer(qmgd, qmgd.coarsen()).apply(qmn)
qmgd = qmgd.coarsen()
assert np.all(qmgd.h_cv == clgd.h_cv), " Spacings %.8f (qm) and %.8f (cl) Angstroms" % (qmgd.h_cv[0][0] * Bohr, clgd.h_cv[0][0] * Bohr)
# now find the corners
r_gv_cl = clgd.get_grid_point_coordinates().transpose((1, 2, 3, 0))
cind = self.qm.corner1 / np.diag(clgd.h_cv) - 1
n = qmn.shape
# print 'Corner points: ', self.qm.corner1*Bohr, ' - ', self.qm.corner2*Bohr
# print 'Calculated points: ', r_gv_cl[tuple(cind)]*Bohr, ' - ', r_gv_cl[tuple(cind+n+1)]*Bohr
cln[cind[0] + 1:cind[0] + n[0] + 1,
cind[1] + 1:cind[1] + n[1] + 1,
cind[2] + 1:cind[2] + n[2] + 1] += qmn
world.barrier()
return cln, clgd
# Solve quantum and classical potentials, and add them up
def solve_solve(self, **kwargs):
self.phi_tot_qmgd, self.phi_tot_clgd, niter = self.potential_coupler.getPotential(local_rho_qm_qmgd = self.qm.rho, local_rho_cl_clgd = self.classical_material.sign * self.classical_material.charge_density, **kwargs)
self.qm.phi[:] = self.phi_tot_qmgd[:]
self.cl.phi[:] = self.phi_tot_clgd[:]
return niter
# Iterate classical and quantum potentials until convergence
def solve_iterate(self, **kwargs):
# Initial value (unefficient?)
self.solve_solve(**kwargs)
old_rho_qm = self.qm.rho.copy()
old_rho_cl = self.classical_material.charge_density.copy()
niter_cl = 0
while True:
# field from the potential
self.classical_material.solve_electric_field(self.cl.phi) # E = -Div[Vh]
# Polarizations P0_j and Ptot
self.classical_material.solve_polarizations() # P = (eps - eps0)E
# Classical charge density
self.classical_material.solve_rho() # n = -Grad[P]
# Update electrostatic potential # nabla^2 Vh = -4*pi*n
niter = self.solve_solve(**kwargs)
# Mix potential
try:
self.mix_phi
except:
self.mix_phi = SimpleMixer(0.10, self.qm.phi)
self.qm.phi = self.mix_phi.mix(self.qm.phi)
# Check convergence
niter_cl += 1
dRho = self.qm.gd.integrate(abs(self.qm.rho - old_rho_qm)) + \
self.cl.gd.integrate(abs(self.classical_material.charge_density - old_rho_cl))
if(abs(dRho) < 1e-3):
break
old_rho_qm = rho.copy()
old_rho_cl = (self.classical_material.sign * self.classical_material.charge_density).copy()
return (niter, niter_cl)
def solve_propagate(self, **kwargs):
# 1) P(t) from P(t-dt) and J(t-dt/2)
self.classical_material.propagate_polarizations(self.time_step)
# 2) n(t) from P(t)
self.classical_material.solve_rho()
# 3a) V(t) from n(t)
niter = self.solve_solve(**kwargs)
# 4a) E(r) from V(t): E = -Div[Vh]
self.classical_material.solve_electric_field(self.cl.phi)
# 4b) Apply the kick by changing the electric field
if self.time == 0:
self.cl.rho_gs = self.classical_material.charge_density.copy()
self.qm.rho_gs = self.qm.rho.copy()
self.cl.phi_gs = self.cl.phi.copy()
self.cl.extrapolated_qm_phi_gs = self.cl.gd.zeros()
self.qm.phi_gs = self.qm.phi.copy()
self.classical_material.kick_electric_field(self.time_step, self.kick)
# 5) J(t+dt/2) from J(t-dt/2) and P(t)
self.classical_material.propagate_currents(self.time_step)
# Update timer
self.time = self.time + self.time_step
# Do not propagate before the next time step
self.set_calculation_mode('solve')
return niter
def solve(self, phi,
rho,
charge=None,
eps=None,
maxcharge=1e-6,
zero_initial_phi=False,
calculation_mode=None):
if self.density is None:
print 'FDTDPoissonSolver requires a density object.' \
' Use set_density routine to initialize it.'
raise
# Update local variables (which may have changed in SCF cycle or propagator)
self.qm.phi = phi
self.qm.rho = rho
if(self.calculation_mode == 'solve'): # do not modify the polarizable material
niter = self.solve_solve(charge=None,
eps=eps,
maxcharge=maxcharge,
zero_initial_phi=False)
elif(self.calculation_mode == 'iterate'): # find self-consistent density
niter = self.solve_iterate(charge=None,
eps=eps,
maxcharge=maxcharge,
zero_initial_phi=False)
elif(self.calculation_mode == 'propagate'): # propagate one time step
niter = self.solve_propagate(charge=None,
eps=eps,
maxcharge=maxcharge,
zero_initial_phi=False)
phi = self.qm.phi
rho = self.qm.rho
return niter
# Classical contribution. Note the different origin.
def get_classical_dipole_moment(self):
r_gv = self.cl.gd.get_grid_point_coordinates().transpose((1, 2, 3, 0)) - self.qm.corner1
return -1.0 * self.classical_material.sign * np.array([self.cl.gd.integrate(np.multiply(r_gv[:, :, :, w] + self.qm.corner1[w], self.classical_material.charge_density)) for w in range(3)])
# Quantum contribution
def get_quantum_dipole_moment(self):
return self.density.finegd.calculate_dipole_moment(self.density.rhot_g)
# Read restart data
def read(self, paw, reader):
r = reader
version = r['version']
# Helper function
def read_vector(v):
return np.array([float(x) for x in v.replace('[','').replace(']','').split()])
# FDTDPoissonSolver related data
self.eps = r['fdtd.eps']
self.nn = r['fdtd.nn']
self.relax = r['fdtd.relax']
self.potential_coupling_scheme = r['fdtd.coupling_scheme']
self.description = r['fdtd.description']
self.remove_moment_qm = int(r['fdtd.remove_moment_qm'])
self.remove_moment_cl = int(r['fdtd.remove_moment_cl'])
self.time = float(r['fdtd.time'])
self.time_step = float(r['fdtd.time_step'])
# Try to read time-dependent information
self.kick = read_vector(r['fdtd.kick'])
self.maxiter = int(r['fdtd.maxiter'])
# PoissonOrganizer: classical
self.cl = PoissonOrganizer()
self.cl.spacing_def = read_vector(r['fdtd.cl_spacing_def'])
self.cl.spacing = read_vector(r['fdtd.cl_spacing'])
self.cl.cell = np.diag(read_vector(r['fdtd.cl_cell']))
self.cl.dparsize = None
# TODO: it should be possible to use different
# communicator after restart
if r['fdtd.cl_world_comm']:
self.cl.dcomm = world
else:
self.cl.dcomm = mpi.serial_comm
# Generate classical grid descriptor
self.initialize_clgd()
# Classical materials data
self.classical_material = PolarizableMaterial()
self.classical_material.read(r)
self.classical_material.initialize(self.cl.gd)
# PoissonOrganizer: quantum
self.qm = PoissonOrganizer()
self.qm.corner1 = read_vector(r['fdtd.qm_corner1'])
self.qm.corner2 = read_vector(r['fdtd.qm_corner2'])
self.given_corner_v1 = read_vector(r['fdtd.given_corner_1'])
self.given_corner_v2 = read_vector(r['fdtd.given_corner_2'])
self.given_cell = np.diag(read_vector(r['fdtd.given_cell']))
self.hratios = read_vector(r['fdtd.hratios'])
self.shift_indices_1 = read_vector(r['fdtd.shift_indices_1'])
self.shift_indices_2 = read_vector(r['fdtd.shift_indices_2'])
self.num_indices = read_vector(r['fdtd.num_indices'])
self.num_refinements = int(r['fdtd.num_refinements'])
# Redefine atoms to suit the cut_cell routine
newatoms = paw.atoms.copy()
newatoms.positions = newatoms.positions + self.qm.corner1*Bohr
newatoms.set_cell(np.diag(self.given_cell))
self.create_subsystems(newatoms)
# Read self.classical_material.charge_density
if self.cl.gd.comm.rank == 0:
big_charge_density = np.array(r.get('classical_material_rho'), dtype=float)
else:
big_charge_density = None
self.cl.gd.distribute(big_charge_density, self.classical_material.charge_density)
# Read self.classical_material.polarization_total
if self.cl.gd.comm.rank == 0:
big_polarization_total = np.array(r.get('polarization_total'), dtype=float)
else:
big_polarization_total = None
self.cl.gd.distribute(big_polarization_total, self.classical_material.polarization_total)
# Read self.classical_material.polarizations
if self.cl.gd.comm.rank == 0:
big_polarizations = np.array(r.get('polarizations'),
dtype=float)
else:
big_polarizations = None
self.cl.gd.distribute(big_polarizations, self.classical_material.polarizations)
# Read self.classical_material.currents
if self.cl.gd.comm.rank == 0:
big_currents = np.array(r.get('currents'),
dtype=float)
else:
big_currents = None
self.cl.gd.distribute(big_currents, self.classical_material.currents)
# Write restart data
def write(self, paw, writer):# filename='poisson'):
rho = self.classical_material.charge_density
world = paw.wfs.world
domain_comm = self.cl.gd.comm
kpt_comm = paw.wfs.kd.comm
band_comm = paw.wfs.band_comm
master = (world.rank == 0)
parallel = (world.size > 1)
#w = gpaw_io_open(filename, 'w', world)
w = writer
# Classical materials data
w['classmat.num_components'] = len(self.classical_material.components)
self.classical_material.write(w)
# FDTDPoissonSolver related data
w['fdtd.eps'] = self.eps
w['fdtd.nn'] = self.nn
w['fdtd.relax'] = self.relax
w['fdtd.coupling_scheme'] = self.potential_coupling_scheme
w['fdtd.description'] = self.get_description()
w['fdtd.remove_moment_qm'] = self.remove_moment_qm
w['fdtd.remove_moment_cl'] = self.remove_moment_cl
w['fdtd.time'] = self.time
w['fdtd.time_step'] = self.time_step
w['fdtd.kick'] = self.kick
w['fdtd.maxiter'] = self.maxiter
# PoissonOrganizer
w['fdtd.cl_cell'] = np.diag(self.cl.cell)
w['fdtd.cl_spacing_def'] = self.cl.spacing_def
w['fdtd.cl_spacing'] = self.cl.spacing
w['fdtd.cl_world_comm'] = self.cl.dcomm == world
w['fdtd.qm_corner1'] = self.qm.corner1
w['fdtd.qm_corner2'] = self.qm.corner2
w['fdtd.given_corner_1'] = self.given_corner_v1
w['fdtd.given_corner_2'] = self.given_corner_v2
w['fdtd.given_cell'] = np.diag(self.given_cell)
w['fdtd.hratios'] = self.hratios
w['fdtd.shift_indices_1'] = self.shift_indices_1
w['fdtd.shift_indices_2'] = self.shift_indices_2
w['fdtd.num_refinements'] = self.num_refinements
w['fdtd.num_indices'] = self.num_indices
# Create dimensions for various netCDF variables:
ng = self.cl.gd.get_size_of_global_array()
# Write the classical charge density
w.dimension('nclgptsx', ng[0])
w.dimension('nclgptsy', ng[1])
w.dimension('nclgptsz', ng[2])
w.add('classical_material_rho',
('nclgptsx', 'nclgptsy', 'nclgptsz'),
dtype=float,
write=master)
if kpt_comm.rank == 0:
charge_density = self.cl.gd.collect(self.classical_material.charge_density)
if master:
w.fill(charge_density)
# Write the total polarization
w.dimension('3', 3)
w.dimension('nclgptsx', ng[0])
w.dimension('nclgptsy', ng[1])
w.dimension('nclgptsz', ng[2])
w.add('polarization_total',
('3', 'nclgptsx', 'nclgptsy', 'nclgptsz'),
dtype=float,
write=master)
if kpt_comm.rank == 0:
polarization_total = self.cl.gd.collect(self.classical_material.polarization_total)
if master:
w.fill(polarization_total)
# Write the partial polarizations
w.dimension('3', 3)
w.dimension('Nj', self.classical_material.Nj)
w.dimension('nclgptsx', ng[0])
w.dimension('nclgptsy', ng[1])
w.dimension('nclgptsz', ng[2])
w.add('polarizations',
('3', 'Nj', 'nclgptsx', 'nclgptsy', 'nclgptsz'),
dtype=float,
write=master)
if kpt_comm.rank == 0:
polarizations = self.cl.gd.collect(self.classical_material.polarizations)
if master:
w.fill(polarizations)
# Write the partial currents
w.dimension('3', 3)
w.dimension('Nj', self.classical_material.Nj)
w.dimension('nclgptsx', ng[0])
w.dimension('nclgptsy', ng[1])
w.dimension('nclgptsz', ng[2])
w.add('currents',
('3', 'Nj', 'nclgptsx', 'nclgptsy', 'nclgptsz'),
dtype=float,
write=master)
if kpt_comm.rank == 0:
currents = self.cl.gd.collect(self.classical_material.currents)
if master:
w.fill(currents)
