def __init__(self, ground_state_file=None, txt='-', td_potential=None,
propagator='SICN', solver='CSCG', tolerance=1e-8,
parsize=None, parsize_bands=1, parstride_bands=True,
communicator=None):
"""Create TDDFT-object.
Parameters:
-----------
ground_state_file: string
File name for the ground state data
td_potential: class, optional
Function class for the time-dependent potential. Must have a method
'strength(time)' which returns the strength of the linear potential
to each direction as a vector of three floats.
propagator: {'SICN','ETRSCN','ECN','SITE','SIKE4','SIKE5','SIKE6'}
Name of the time propagator for the Kohn-Sham wavefunctions
solver: {'CSCG','BiCGStab'}
Name of the iterative linear equations solver for time propagation
tolerance: float
Tolerance for the linear solver
"""
if ground_state_file is None:
raise RuntimeError('TDDFT calculation has to start from converged '
'ground or excited state restart file')
# Set initial time
self.time = 0.0
# Set initial kick strength
self.kick_strength = np.array([0.0, 0.0, 0.0], dtype=float)
# Set initial value of iteration counter
self.niter = 0
# Initialize paw-object without density mixing
# NB: TDDFT restart files contain additional information which
# will override the initial settings for time/kick/niter.
GPAW.__init__(self, ground_state_file, txt=txt, mixer=DummyMixer(),
parallel={'domain': parsize, 'band': parsize_bands,
'stridebands': parstride_bands},
communicator=communicator, dtype=complex)
# Prepare for dipole moment file handle
self.dm_file = None
# Initialize wavefunctions and density
# (necessary after restarting from file)
self.set_positions()
# Don't be too strict
self.density.charge_eps = 1e-5
wfs = self.wfs
self.rank = wfs.world.rank
# Convert PAW-object to complex
if wfs.dtype == float:
raise DeprecationWarning('This should not happen.')
wfs.dtype = complex
from gpaw.fd_operators import Laplace
nn = self.input_parameters.stencils[0]
wfs.kin = Laplace(wfs.gd, -0.5, nn, complex)
wfs.pt = LFC(wfs.gd, [setup.pt_j for setup in wfs.setups],
self.kpt_comm, dtype=complex)
for kpt in wfs.kpt_u:
for a,P_ni in kpt.P_ani.items():
assert not np.isnan(P_ni).any()
kpt.P_ani[a] = np.array(P_ni, complex)
self.set_positions()
# Wave functions
for kpt in wfs.kpt_u:
kpt.psit_nG = np.array(kpt.psit_nG[:], complex)
self.text('')
self.text('')
self.text('------------------------------------------')
self.text(' Time-propagation TDDFT ')
self.text('------------------------------------------')
self.text('')
self.text('Charge epsilon: ', self.density.charge_eps)
# Time-dependent variables and operators
self.td_potential = td_potential
self.td_hamiltonian = TimeDependentHamiltonian(self.wfs, self.atoms,
self.hamiltonian, td_potential)
self.td_overlap = TimeDependentOverlap(self.wfs)
self.td_density = TimeDependentDensity(self)
# Solver for linear equations
self.text('Solver: ', solver)
if solver is 'BiCGStab':
self.solver = BiCGStab(gd=wfs.gd, timer=self.timer,
tolerance=tolerance)
elif solver is 'CSCG':
self.solver = CSCG(gd=wfs.gd, timer=self.timer,
tolerance=tolerance)
else:
raise RuntimeError('Solver %s not supported.' % solver)
# Preconditioner
# No preconditioner as none good found
self.text('Preconditioner: ', 'None')
self.preconditioner = None #TODO! check out SSOR preconditioning
#self.preconditioner = InverseOverlapPreconditioner(self.overlap)
#self.preconditioner = KineticEnergyPreconditioner(wfs.gd, self.td_hamiltonian.hamiltonian.kin, np.complex)
# Time propagator
self.text('Propagator: ', propagator)
if propagator is 'ECN':
self.propagator = ExplicitCrankNicolson(self.td_density,
self.td_hamiltonian, self.td_overlap, self.solver,
self.preconditioner, wfs.gd, self.timer)
elif propagator is 'SICN':
self.propagator = SemiImplicitCrankNicolson(self.td_density,
self.td_hamiltonian, self.td_overlap, self.solver,
self.preconditioner, wfs.gd, self.timer)
elif propagator is 'ETRSCN':
self.propagator = EnforcedTimeReversalSymmetryCrankNicolson(
self.td_density,
self.td_hamiltonian, self.td_overlap, self.solver,
self.preconditioner, wfs.gd, self.timer)
elif propagator in ['SITE4', 'SITE']:
self.propagator = SemiImplicitTaylorExponential(self.td_density,
self.td_hamiltonian, self.td_overlap, self.solver,
self.preconditioner, wfs.gd, self.timer, degree = 4)
elif propagator in ['SIKE4', 'SIKE']:
self.propagator = SemiImplicitKrylovExponential(self.td_density,
self.td_hamiltonian, self.td_overlap, self.solver,
self.preconditioner, wfs.gd, self.timer, degree = 4)
elif propagator is 'SIKE5':
self.propagator = SemiImplicitKrylovExponential(self.td_density,
self.td_hamiltonian, self.td_overlap, self.solver,
self.preconditioner, wfs.gd, self.timer, degree = 5)
elif propagator is 'SIKE6':
self.propagator = SemiImplicitKrylovExponential(self.td_density,
self.td_hamiltonian, self.td_overlap, self.solver,
self.preconditioner, wfs.gd, self.timer, degree = 6)
else:
raise RuntimeError('Time propagator %s not supported.' % propagator)
if self.rank == 0:
if wfs.kpt_comm.size > 1:
if wfs.nspins == 2:
self.text('Parallelization Over Spin')
if wfs.gd.comm.size > 1:
self.text('Using Domain Decomposition: %d x %d x %d' %
tuple(wfs.gd.parsize_c))
if wfs.band_comm.size > 1:
self.text('Parallelization Over bands on %d Processors' %
wfs.band_comm.size)
self.text('States per processor = ', wfs.mynbands)
self.hpsit = None
self.eps_tmp = None
self.mblas = MultiBlas(wfs.gd)
class TDDFT(GPAW):
"""Time-dependent density functional theory calculation based on GPAW.
This class is the core class of the time-dependent density functional
theory implementation and is the only class which a user has to use.
"""
def __init__(self, ground_state_file=None, txt='-', td_potential=None,
propagator='SICN', solver='CSCG', tolerance=1e-8,
parsize=None, parsize_bands=1, parstride_bands=True,
communicator=None):
"""Create TDDFT-object.
Parameters:
-----------
ground_state_file: string
File name for the ground state data
td_potential: class, optional
Function class for the time-dependent potential. Must have a method
'strength(time)' which returns the strength of the linear potential
to each direction as a vector of three floats.
propagator: {'SICN','ETRSCN','ECN','SITE','SIKE4','SIKE5','SIKE6'}
Name of the time propagator for the Kohn-Sham wavefunctions
solver: {'CSCG','BiCGStab'}
Name of the iterative linear equations solver for time propagation
tolerance: float
Tolerance for the linear solver
"""
if ground_state_file is None:
raise RuntimeError('TDDFT calculation has to start from converged '
'ground or excited state restart file')
# Set initial time
self.time = 0.0
# Set initial kick strength
self.kick_strength = np.array([0.0, 0.0, 0.0], dtype=float)
# Set initial value of iteration counter
self.niter = 0
# Initialize paw-object without density mixing
# NB: TDDFT restart files contain additional information which
# will override the initial settings for time/kick/niter.
GPAW.__init__(self, ground_state_file, txt=txt, mixer=DummyMixer(),
parallel={'domain': parsize, 'band': parsize_bands,
'stridebands': parstride_bands},
communicator=communicator, dtype=complex)
# Prepare for dipole moment file handle
self.dm_file = None
# Initialize wavefunctions and density
# (necessary after restarting from file)
self.set_positions()
# Don't be too strict
self.density.charge_eps = 1e-5
wfs = self.wfs
self.rank = wfs.world.rank
# Convert PAW-object to complex
if wfs.dtype == float:
raise DeprecationWarning('This should not happen.')
wfs.dtype = complex
from gpaw.fd_operators import Laplace
nn = self.input_parameters.stencils[0]
wfs.kin = Laplace(wfs.gd, -0.5, nn, complex)
wfs.pt = LFC(wfs.gd, [setup.pt_j for setup in wfs.setups],
self.kpt_comm, dtype=complex)
for kpt in wfs.kpt_u:
for a,P_ni in kpt.P_ani.items():
assert not np.isnan(P_ni).any()
kpt.P_ani[a] = np.array(P_ni, complex)
self.set_positions()
# Wave functions
for kpt in wfs.kpt_u:
kpt.psit_nG = np.array(kpt.psit_nG[:], complex)
self.text('')
self.text('')
self.text('------------------------------------------')
self.text(' Time-propagation TDDFT ')
self.text('------------------------------------------')
self.text('')
self.text('Charge epsilon: ', self.density.charge_eps)
# Time-dependent variables and operators
self.td_potential = td_potential
self.td_hamiltonian = TimeDependentHamiltonian(self.wfs, self.atoms,
self.hamiltonian, td_potential)
self.td_overlap = TimeDependentOverlap(self.wfs)
self.td_density = TimeDependentDensity(self)
# Solver for linear equations
self.text('Solver: ', solver)
if solver is 'BiCGStab':
self.solver = BiCGStab(gd=wfs.gd, timer=self.timer,
tolerance=tolerance)
elif solver is 'CSCG':
self.solver = CSCG(gd=wfs.gd, timer=self.timer,
tolerance=tolerance)
else:
raise RuntimeError('Solver %s not supported.' % solver)
# Preconditioner
# No preconditioner as none good found
self.text('Preconditioner: ', 'None')
self.preconditioner = None #TODO! check out SSOR preconditioning
#self.preconditioner = InverseOverlapPreconditioner(self.overlap)
#self.preconditioner = KineticEnergyPreconditioner(wfs.gd, self.td_hamiltonian.hamiltonian.kin, np.complex)
# Time propagator
self.text('Propagator: ', propagator)
if propagator is 'ECN':
self.propagator = ExplicitCrankNicolson(self.td_density,
self.td_hamiltonian, self.td_overlap, self.solver,
self.preconditioner, wfs.gd, self.timer)
elif propagator is 'SICN':
self.propagator = SemiImplicitCrankNicolson(self.td_density,
self.td_hamiltonian, self.td_overlap, self.solver,
self.preconditioner, wfs.gd, self.timer)
elif propagator is 'ETRSCN':
self.propagator = EnforcedTimeReversalSymmetryCrankNicolson(
self.td_density,
self.td_hamiltonian, self.td_overlap, self.solver,
self.preconditioner, wfs.gd, self.timer)
elif propagator in ['SITE4', 'SITE']:
self.propagator = SemiImplicitTaylorExponential(self.td_density,
self.td_hamiltonian, self.td_overlap, self.solver,
self.preconditioner, wfs.gd, self.timer, degree = 4)
elif propagator in ['SIKE4', 'SIKE']:
self.propagator = SemiImplicitKrylovExponential(self.td_density,
self.td_hamiltonian, self.td_overlap, self.solver,
self.preconditioner, wfs.gd, self.timer, degree = 4)
elif propagator is 'SIKE5':
self.propagator = SemiImplicitKrylovExponential(self.td_density,
self.td_hamiltonian, self.td_overlap, self.solver,
self.preconditioner, wfs.gd, self.timer, degree = 5)
elif propagator is 'SIKE6':
self.propagator = SemiImplicitKrylovExponential(self.td_density,
self.td_hamiltonian, self.td_overlap, self.solver,
self.preconditioner, wfs.gd, self.timer, degree = 6)
else:
raise RuntimeError('Time propagator %s not supported.' % propagator)
if self.rank == 0:
if wfs.kpt_comm.size > 1:
if wfs.nspins == 2:
self.text('Parallelization Over Spin')
if wfs.gd.comm.size > 1:
self.text('Using Domain Decomposition: %d x %d x %d' %
tuple(wfs.gd.parsize_c))
if wfs.band_comm.size > 1:
self.text('Parallelization Over bands on %d Processors' %
wfs.band_comm.size)
self.text('States per processor = ', wfs.mynbands)
self.hpsit = None
self.eps_tmp = None
self.mblas = MultiBlas(wfs.gd)
def read(self, reader):
assert reader.has_array('PseudoWaveFunctions')
GPAW.read(self, reader)
def propagate(self, time_step, iterations, dipole_moment_file=None,
restart_file=None, dump_interval=100):
"""Propagates wavefunctions.
Parameters
----------
time_step: float
Time step in attoseconds (10^-18 s), e.g., 4.0 or 8.0
iterations: integer
Iterations, e.g., 20 000 as / 4.0 as = 5000
dipole_moment_file: string, optional
Name of the data file where to the time-dependent dipole
moment is saved
restart_file: string, optional
Name of the restart file
dump_interval: integer
After how many iterations restart data is dumped
"""
if self.rank == 0:
self.text()
self.text('Starting time: %7.2f as'
% (self.time * autime_to_attosec))
self.text('Time step: %7.2f as' % time_step)
header = """\
Simulation Total log10 Iterations:
Time time Energy Norm Propagator"""
self.text()
self.text(header)
# Convert to atomic units
time_step = time_step * attosec_to_autime
if dipole_moment_file is not None:
self.initialize_dipole_moment_file(dipole_moment_file)
niterpropagator = 0
maxiter = self.niter + iterations
self.timer.start('Propagate')
while self.niter < maxiter:
norm = self.density.finegd.integrate(self.density.rhot_g)
# Write dipole moment at every iteration
if dipole_moment_file is not None:
self.update_dipole_moment_file(norm)
# print output (energy etc.) every 10th iteration
if self.niter % 10 == 0:
self.get_td_energy()
T = time.localtime()
if self.rank == 0:
iter_text = 'iter: %3d %02d:%02d:%02d %11.2f' \
' %13.6f %9.1f %10d'
self.text(iter_text %
(self.niter, T[3], T[4], T[5],
self.time * autime_to_attosec,
self.Etot, log(abs(norm)+1e-16)/log(10),
niterpropagator))
self.txt.flush()
# Propagate the Kohn-Shame wavefunctions a single timestep
niterpropagator = self.propagator.propagate(self.wfs.kpt_u,
self.time, time_step)
self.time += time_step
self.niter += 1
# Call registered callback functions
self.call_observers(self.niter)
# Write restart data
if restart_file is not None and self.niter % dump_interval == 0:
self.write(restart_file, 'all')
if self.rank == 0:
print 'Wrote restart file.'
print self.niter, ' iterations done. Current time is ', \
self.time * autime_to_attosec, ' as.'
self.timer.stop('Propagate')
# Write final results and close dipole moment file
if dipole_moment_file is not None:
#TODO final iteration is propagated, but nothing is updated
#norm = self.density.finegd.integrate(self.density.rhot_g)
#self.finalize_dipole_moment_file(norm)
self.finalize_dipole_moment_file()
# Call registered callback functions
self.call_observers(self.niter, final=True)
if restart_file is not None:
self.write(restart_file, 'all')
def initialize_dipole_moment_file(self, dipole_moment_file):
if self.rank == 0:
if self.dm_file is not None and not self.dm_file.closed:
raise RuntimeError('Dipole moment file is already open')
if self.time == 0.0:
mode = 'w'
else:
# We probably continue from restart
mode = 'a'
self.dm_file = file(dipole_moment_file, mode)
# If the dipole moment file is empty, add a header
if self.dm_file.tell() == 0:
header = '# Kick = [%22.12le, %22.12le, %22.12le]\n' \
% (self.kick_strength[0], self.kick_strength[1], \
self.kick_strength[2])
header += '# %15s %15s %22s %22s %22s\n' \
% ('time', 'norm', 'dmx', 'dmy', 'dmz')
self.dm_file.write(header)
self.dm_file.flush()
def update_dipole_moment_file(self, norm):
dm = self.density.finegd.calculate_dipole_moment(self.density.rhot_g)
if self.rank == 0:
line = '%20.8lf %20.8le %22.12le %22.12le %22.12le\n' \
% (self.time, norm, dm[0], dm[1], dm[2])
self.dm_file.write(line)
self.dm_file.flush()
def finalize_dipole_moment_file(self, norm=None):
if norm is not None:
self.update_dipole_moment_file(norm)
if self.rank == 0:
self.dm_file.close()
self.dm_file = None
def get_td_energy(self):
"""Calculate the time-dependent total energy"""
self.td_overlap.update()
self.td_density.update()
self.td_hamiltonian.update(self.td_density.get_density(),
self.time)
kpt_u = self.wfs.kpt_u
if self.hpsit is None:
self.hpsit = self.wfs.gd.zeros(len(kpt_u[0].psit_nG),
dtype=complex)
if self.eps_tmp is None:
self.eps_tmp = np.zeros(len(kpt_u[0].eps_n),
dtype=complex)
# self.Eband = sum_i <psi_i|H|psi_j>
for kpt in kpt_u:
self.td_hamiltonian.apply(kpt, kpt.psit_nG, self.hpsit,
calculate_P_ani=False)
self.mblas.multi_zdotc(self.eps_tmp, kpt.psit_nG,
self.hpsit, len(kpt_u[0].psit_nG))
self.eps_tmp *= self.wfs.gd.dv
kpt.eps_n[:] = self.eps_tmp.real
self.occupations.calculate_band_energy(self.wfs)
H = self.td_hamiltonian.hamiltonian
# Nonlocal
self.Enlxc = 0.0#xcfunc.get_non_local_energy()
self.Enlkin = H.xc.get_kinetic_energy_correction()
# PAW
self.Ekin = H.Ekin0 + self.occupations.e_band + self.Enlkin
self.Epot = H.Epot
self.Eext = H.Eext
self.Ebar = H.Ebar
self.Exc = H.Exc + self.Enlxc
self.Etot = self.Ekin + self.Epot + self.Ebar + self.Exc
return self.Etot
def set_absorbing_boundary(self, absorbing_boundary):
self.td_hamiltonian.set_absorbing_boundary(absorbing_boundary)
# exp(ip.r) psi
def absorption_kick(self, kick_strength):
"""Delta absorption kick for photoabsorption spectrum.
Parameters
----------
kick_strength: [float, float, float]
Strength of the kick, e.g., [0.0, 0.0, 1e-3]
"""
if self.rank == 0:
self.text('Delta kick = ', kick_strength)
self.kick_strength = np.array(kick_strength)
abs_kick_hamiltonian = AbsorptionKickHamiltonian(self.wfs, self.atoms,
np.array(kick_strength, float))
abs_kick = AbsorptionKick(self.wfs, abs_kick_hamiltonian,
self.td_overlap, self.solver,
self.preconditioner, self.wfs.gd, self.timer)
abs_kick.kick(self.wfs.kpt_u)
def __del__(self):
"""Destructor"""
GPAW.__del__(self)
