kick_strength = [1.0e-3, 1.0e-3, 0.0]
td_calc = TDDFT('na2_gs.gpw')
td_calc.absorption_kick(kick_strength=kick_strength)
# Create and attach InducedField object
frequencies = [1.0, 2.08] # Frequencies of interest in eV
folding = 'Gauss' # Folding function
width = 0.1 # Line width for folding in eV
ind = TDDFTInducedField(paw=td_calc,
frequencies=frequencies,
folding=folding,
width=width,
restart_file='na2_td.ind')
# Propagate as usual
td_calc.propagate(time_step, iterations // 2, 'na2_td_dm.dat', 'na2_td.gpw')
# Save TDDFT and InducedField objects
td_calc.write('na2_td.gpw', mode='all')
ind.write('na2_td.ind')
ind.paw = None
# Restart and continue
td_calc = TDDFT('na2_td.gpw')
# Load and attach InducedField object
ind = TDDFTInducedField(filename='na2_td.ind',
paw=td_calc,
restart_file='na2_td.ind')
# Continue propagation as usual
e = atoms.get_potential_energy()
niter = gs_calc.get_number_of_iterations()
gs_calc.write('na2_gs.gpw', 'all')
# 16 fs run with 8.0 attosec time step
time_step = 8.0 # 8.0 as (1 as = 0.041341 autime)5D
iters = 10 # 2000 x 8 as => 16 fs
# Weak delta kick to z-direction
kick = [0, 0, 1e-3]
# TDDFT calculator
td_calc = TDDFT('na2_gs.gpw')
# Kick
td_calc.absorption_kick(kick)
# Propagate
td_calc.propagate(time_step, iters, 'na2_dmz.dat', 'na2_td.gpw')
# Linear absorption spectrum
photoabsorption_spectrum('na2_dmz.dat', 'na2_spectrum_z.dat', width=0.3)
iters = 3
# test restart
td_rest = TDDFT('na2_td.gpw')
td_rest.propagate(time_step, iters, 'na2_dmz2.dat', 'na2_td2.gpw')
# test restart
td_rest = TDDFT('na2_td.gpw', solver='BiCGStab')
td_rest.propagate(time_step, iters, 'na2_dmz3.dat', 'na2_td3.gpw')
# test absorbing boundary conditions
e = atoms.get_potential_energy()
niter = gs_calc.get_number_of_iterations()
gs_calc.write('na2_gs.gpw', 'all')
# 16 fs run with 8.0 attosec time step
time_step = 8.0 # 8.0 as (1 as = 0.041341 autime)5D
iters = 10 # 2000 x 8 as => 16 fs
# Weak delta kick to z-direction
kick = [0,0,1e-3]
# TDDFT calculator
td_calc = TDDFT('na2_gs.gpw')
# Kick
td_calc.absorption_kick(kick)
# Propagate
td_calc.propagate(time_step, iters, 'na2_dmz.dat', 'na2_td.gpw')
# Linear absorption spectrum
photoabsorption_spectrum('na2_dmz.dat', 'na2_spectrum_z.dat', width=0.3)
iters = 3
# test restart
td_rest = TDDFT('na2_td.gpw')
td_rest.propagate(time_step, iters, 'na2_dmz2.dat', 'na2_td2.gpw')
# test restart
td_rest = TDDFT('na2_td.gpw', solver='BiCGStab')
td_rest.propagate(time_step, iters, 'na2_dmz3.dat', 'na2_td3.gpw')
# test absorbing boundary conditions
# Save state
gs_calc.write('gs.gpw', 'all')
classical_material = None
gs_calc = None
# Initialize TDDFT and FDTD
kick = [0.0, 0.0, 1.0e-3]
time_step = 10.0
max_time = 100 # 0.1 fs
td_calc = TDDFT('gs.gpw')
td_calc.absorption_kick(kick_strength=kick)
td_calc.hamiltonian.poisson.set_kick(kick)
# Propagate TDDFT and FDTD
td_calc.propagate(time_step, max_time / time_step / 2, 'dm.dat', 'td.gpw')
td_calc2 = TDDFT('td.gpw')
td_calc2.propagate(time_step, max_time / time_step / 2, 'dm.dat', 'td.gpw')
# Test
ref_cl_dipole_moment = [5.25374117e-14, 5.75811267e-14, 3.08349334e-02]
ref_qm_dipole_moment = [1.78620337e-11, -1.57782578e-11, 5.21368300e-01]
#print("ref_cl_dipole_moment = %s" % td_calc2.hamiltonian.poisson.get_classical_dipole_moment())
#print("ref_qm_dipole_moment = %s" % td_calc2.hamiltonian.poisson.get_quantum_dipole_moment())
tol = 1e-4
equal(td_calc2.hamiltonian.poisson.get_classical_dipole_moment(),
ref_cl_dipole_moment, tol)
equal(td_calc2.hamiltonian.poisson.get_quantum_dipole_moment(),
ref_qm_dipole_moment, tol)
# Ground-state calculation
calc = GPAW(nbands=7,
h=0.4,
poissonsolver=PoissonSolver(eps=1e-16),
convergence={'density': 1e-8},
xc='GLLBSC',
txt='gs.out')
atoms.set_calculator(calc)
energy = atoms.get_potential_energy()
calc.write('gs.gpw', mode='all')
# Time-propagation calculation
td_calc = TDDFT('gs.gpw', txt='td.out')
td_calc.absorption_kick(np.ones(3) * 1e-5)
td_calc.propagate(20, 3, 'dm.dat')
# Write a restart point
td_calc.write('td.gpw', mode='all')
# Keep propagating
td_calc.propagate(20, 3, 'dm.dat')
# Restart from the restart point
td_calc = TDDFT('td.gpw', txt='td2.out')
td_calc.propagate(20, 3, 'dm.dat')
world.barrier()
# Check dipole moment file
data_tj = np.loadtxt('dm.dat')
# Original run
class QSFDTD:
def __init__(self,
classical_material,
atoms,
cells,
spacings,
communicator=serial_comm,
remove_moments=(1, 1)):
self.td_calc = None
# Define classical cell in one of these ways:
# 1. [cx, cy, cz] -> vacuum for the quantum grid = 4.0
# 2. ([cx, cy, cz]) -> vacuum = 4.0
# 3. ([cx, cy, cz], vacuum)
# 4. ([cx, cy, cz], ([p1x, p1y, p1z], [p2x, p2y, p2z]))
# where p1 and p2 are corners of the quantum grid
if len(cells) == 1: # (cell)
assert (len(cells[0]) == 3)
cell = np.array(cells[0])
vacuum = 4.0
elif len(cells) == 3: # [cell.x, cell.y, cell.z]
cell = np.array(cells)
vacuum = 4.0
elif len(cells) == 2: # cell + vacuum/corners
cell = np.array(cells[0])
if np.array(cells[1]).size == 1:
vacuum = cells[1]
corners = None
else:
vacuum = None
corners = cells[1]
else:
raise Exception('QSFDTD: cells defined incorrectly')
# Define spacings in in one of these ways:
# 1. (clh, qmh)
# 2. clh -> qmh=clh/4
if np.array(spacings).size == 1: # clh
cl_spacing = spacings
qm_spacing = 0.25 * cl_spacing
elif len(spacings) == 2: # (clh, qmh)
cl_spacing = spacings[0]
qm_spacing = spacings[1]
else:
raise Exception('QSFDTD: spacings defined incorrectly')
self.poissonsolver = FDTDPoissonSolver(
classical_material=classical_material,
cl_spacing=cl_spacing,
qm_spacing=qm_spacing,
remove_moments=remove_moments,
communicator=communicator,
cell=cell)
self.poissonsolver.set_calculation_mode('iterate')
# Quantum system
if atoms is not None:
assert (len(cells) == 2)
assert (len(spacings) == 2)
assert (len(remove_moments) == 2)
self.atoms = atoms
self.atoms.set_cell(cell)
if vacuum is not None: # vacuum
self.atoms, self.qm_spacing, self.gpts = \
self.poissonsolver.cut_cell(self.atoms, vacuum=vacuum)
else: # corners
self.atoms, self.qm_spacing, self.gpts = \
self.poissonsolver.cut_cell(self.atoms, corners=corners)
else: # Dummy quantum system
self.atoms = Atoms('H', [0.5 * cell], cell=cell)
if vacuum is not None: # vacuum
self.atoms, self.qm_spacing, self.gpts = \
self.poissonsolver.cut_cell(self.atoms, vacuum=vacuum)
else: # corners
self.atoms, self.qm_spacing, self.gpts = \
self.poissonsolver.cut_cell(self.atoms, corners=corners)
del self.atoms[:]
def ground_state(self, filename, **kwargs):
# GPAW calculator for the ground state
self.gs_calc = GPAW(gpts=self.gpts,
poissonsolver=self.poissonsolver,
**kwargs)
self.atoms.set_calculator(self.gs_calc)
self.energy = self.atoms.get_potential_energy()
self.write(filename, mode='all')
def write(self, filename, **kwargs):
if self.td_calc is None:
self.gs_calc.write(filename, **kwargs)
else:
self.td_calc.write(filename, **kwargs)
def time_propagation(self,
filename,
kick_strength,
time_step,
iterations,
dipole_moment_file=None,
restart_file=None,
dump_interval=100,
**kwargs):
self.td_calc = TDDFT(filename, **kwargs)
if kick_strength is not None:
self.td_calc.absorption_kick(kick_strength)
self.td_calc.hamiltonian.poisson.set_kick(kick_strength)
self.td_calc.propagate(time_step, iterations, dipole_moment_file,
restart_file, dump_interval)
from gpaw.tddft import TDDFT
from gpaw.inducedfield.inducedfield_tddft import TDDFTInducedField
# Load TDDFT object
td_calc = TDDFT('na2_td.gpw')
# Load and attach InducedField object
ind = TDDFTInducedField(filename='na2_td.ind',
paw=td_calc,
restart_file='na2_td.ind')
# Continue propagation as usual
time_step = 20.0
iterations = 250
td_calc.propagate(time_step, iterations, 'na2_td_dm.dat', 'na2_td.gpw')
# Save TDDFT and InducedField objects
td_calc.write('na2_td.gpw', mode='all')
ind.write('na2_td.ind')
# Initialize GPAW
gs_calc = GPAW(gpts=gpts,
eigensolver='cg',
nbands=-2,
poissonsolver=poissonsolver)
atoms.set_calculator(gs_calc)
# Ground state
energy = atoms.get_potential_energy()
# Save state
gs_calc.write('gs.%s.gpw' % tag, 'all')
# Initialize TDDFT and FDTD
td_calc = TDDFT('gs.%s.gpw' % tag)
td_calc.absorption_kick(kick_strength=kick)
td_calc.hamiltonian.poisson.set_kick(kick)
# Propagate TDDFT and FDTD
td_calc.propagate(time_step, 50, 'dm.%s.dat' % tag, 'td.%s.gpw' % tag)
# Test
ref_cl_dipole_moment = [2.72623607e-02, 1.98393701e-09, -1.98271199e-09]
ref_qm_dipole_moment = [1.44266213e-02, 1.04985435e-09, -1.04920610e-09]
tol = 0.0001
equal(td_calc.get_dipole_moment(), ref_qm_dipole_moment, tol)
equal(td_calc.hamiltonian.poisson.get_dipole_moment(), ref_cl_dipole_moment,
tol)
import numpy as np
from ase import Atoms
from gpaw import GPAW
from gpaw.tddft import TDDFT
from gpaw.tddft.abc import LinearAbsorbingBoundary
from gpaw.tddft.laser import CWField
atoms = Atoms('Be', [(0, 0, 0)], pbc=False)
atoms.center(vacuum=6)
calc = GPAW(h=0.35)
atoms.set_calculator(calc)
atoms.get_potential_energy()
calc.write('be_gs.gpw', 'all')
td_calc = TDDFT('be_gs.gpw',
td_potential=CWField(1e-3, 2.0 * np.pi / 50.0, 150.0))
td_calc.set_absorbing_boundary(
LinearAbsorbingBoundary(5.0, 0.01, atoms.positions.copy()))
td_calc.propagate(8.0, 5, 'be_nl_dmz_ipabs_1e-3.dat', 'be_nl_td.gpw')
td_rest = TDDFT('be_nl_td.gpw',
td_potential=CWField(1e-3, 2.0 * np.pi / 50.0, 150.0))
td_rest.set_absorbing_boundary(
LinearAbsorbingBoundary(5.0, 0.01, atoms.positions.copy()))
td_rest.propagate(8.0, 5, 'be_nl_dmz_ipabs_1e-3.dat', 'be_nl_td.gpw')
# Save state
gs_calc.write('gs.gpw', 'all')
# Initialize TDDFT and FDTD
kick = [0.001, 0.000, 0.000]
time_step = 10
iterations = 1000
td_calc = TDDFT('gs.gpw')
td_calc.absorption_kick(kick_strength=kick)
td_calc.hamiltonian.poisson.set_kick(kick)
# Attach InducedField to the calculation
frequencies = [2.45]
width = 0.0
ind = FDTDInducedField(paw=td_calc, frequencies=frequencies, width=width)
# Propagate TDDFT and FDTD
td_calc.propagate(time_step, iterations, 'dm0.dat', 'td.gpw')
# Save results
td_calc.write('td.gpw', 'all')
ind.write('td.ind')
# Spectrum
photoabsorption_spectrum('dm0.dat', 'spec.dat', width=width)
# Induced field
ind.calculate_induced_field(gridrefinement=2)
ind.write('field.ind', mode='all')
from ase import Atoms
from gpaw import GPAW
from gpaw.tddft import TDDFT
from gpaw.tddft.abc import LinearAbsorbingBoundary
from gpaw.tddft.laser import CWField
atoms = Atoms('Be',[(0,0,0)], pbc=False)
atoms.center(vacuum=6)
calc = GPAW(h=0.35)
atoms.set_calculator(calc)
atoms.get_potential_energy()
calc.write('be_gs.gpw', 'all')
td_calc = TDDFT('be_gs.gpw',
td_potential = CWField(1e-3, 2.0*np.pi/50.0, 150.0))
td_calc.set_absorbing_boundary(LinearAbsorbingBoundary(5.0, 0.01,
atoms.positions.copy()))
td_calc.propagate(8.0, 5,
'be_nl_dmz_ipabs_1e-3.dat',
'be_nl_td.gpw')
td_rest = TDDFT('be_nl_td.gpw',
td_potential = CWField(1e-3, 2.0*np.pi/50.0, 150.0))
td_rest.set_absorbing_boundary(LinearAbsorbingBoundary(5.0, 0.01,
atoms.positions.copy()))
td_rest.propagate(8.0, 5,
'be_nl_dmz_ipabs_1e-3.dat',
'be_nl_td.gpw')
class QSFDTD:
def __init__(self, classical_material,
atoms,
cells,
spacings,
communicator=serial_comm,
remove_moments=(1, 1)):
self.td_calc = None
# Define classical cell in one of these ways:
# 1. [cx, cy, cz] -> vacuum for the quantum grid = 4.0
# 2. ([cx, cy, cz]) -> vacuum = 4.0
# 3. ([cx, cy, cz], vacuum)
# 4. ([cx, cy, cz], ([p1x, p1y, p1z], [p2x, p2y, p2z])) where p1 and p2 are corners of the quantum grid
if len(cells)==1: # (cell)
assert(len(cells[0])==3)
cell=np.array(cells[0])
vacuum=4.0
elif len(cells)==3: # [cell.x, cell.y, cell.z]
cell=np.array(cells)
vacuum=4.0
elif len(cells)==2: # cell + vacuum/corners
cell=np.array(cells[0])
if np.array(cells[1]).size==1:
vacuum=cells[1]
corners=None
else:
vacuum=None
corners=cells[1]
else:
raise Exception, 'QSFDTD: cells defined incorrectly'
# Define spacings in in one of these ways:
# 1. (clh, qmh)
# 2. clh -> qmh=clh/4
if np.array(spacings).size==1: # clh
cl_spacing = spacings
qm_spacing = 0.25*cl_spacing
elif len(spacings)==2: # (clh, qmh)
cl_spacing = spacings[0]
qm_spacing = spacings[1]
else:
raise Exception, 'QSFDTD: spacings defined incorrectly'
self.poissonsolver = FDTDPoissonSolver(classical_material = classical_material,
cl_spacing = cl_spacing,
qm_spacing = qm_spacing,
remove_moments = remove_moments,
communicator = communicator,
cell = cell)
self.poissonsolver.set_calculation_mode('iterate')
# Quantum system
if atoms is not None:
assert(len(cells)==2)
assert(len(spacings)==2)
assert(len(remove_moments)==2)
self.atoms = atoms
self.atoms.set_cell(cell)
if vacuum is not None: # vacuum
self.atoms, self.qm_spacing, self.gpts = self.poissonsolver.cut_cell(self.atoms, vacuum=vacuum)
else: # corners
self.atoms, self.qm_spacing, self.gpts = self.poissonsolver.cut_cell(self.atoms, corners=corners)
else: # Dummy quantum system
self.atoms = Atoms("H", [0.5*cell], cell=cell)
if vacuum is not None: # vacuum
self.atoms, self.qm_spacing, self.gpts = self.poissonsolver.cut_cell(self.atoms, vacuum=vacuum)
else: # corners
self.atoms, self.qm_spacing, self.gpts = self.poissonsolver.cut_cell(self.atoms, corners=corners)
del self.atoms[:]
def ground_state(self, filename, **kwargs):
# GPAW calculator for the ground state
self.gs_calc = GPAW(gpts = self.gpts,
poissonsolver = self.poissonsolver,
**kwargs
)
self.atoms.set_calculator(self.gs_calc)
self.energy = self.atoms.get_potential_energy()
self.write(filename, mode='all')
def write(self, filename, **kwargs):
if self.td_calc is None:
self.gs_calc.write(filename, **kwargs)
else:
self.td_calc.write(filename, **kwargs)
def time_propagation(self,
filename,
kick_strength,
time_step,
iterations,
dipole_moment_file=None,
restart_file=None,
dump_interval=100,
**kwargs):
self.td_calc = TDDFT(filename, **kwargs)
if kick_strength is not None:
self.td_calc.absorption_kick(kick_strength)
self.td_calc.hamiltonian.poisson.set_kick(kick_strength)
self.td_calc.propagate(time_step, iterations, dipole_moment_file, restart_file, dump_interval)
eigensolver = 'cg',
nbands = -2,
poissonsolver = poissonsolver)
atoms.set_calculator(gs_calc)
# Ground state
energy = atoms.get_potential_energy()
# Save state
gs_calc.write('gs.%s.gpw' % tag, 'all')
# Initialize TDDFT and FDTD
td_calc = TDDFT('gs.%s.gpw' % tag)
td_calc.absorption_kick(kick_strength=kick)
td_calc.hamiltonian.poisson.set_kick(kick)
# Propagate TDDFT and FDTD
td_calc.propagate(time_step,
50,
'dm.%s.dat' % tag,
'td.%s.gpw' % tag)
# Test
ref_cl_dipole_moment = [ 2.72623607e-02, 1.98393701e-09, -1.98271199e-09 ]
ref_qm_dipole_moment = [ 1.44266213e-02, 1.04985435e-09, -1.04920610e-09 ]
tol = 0.0001
equal(td_calc.get_dipole_moment(), ref_qm_dipole_moment, tol)
equal(td_calc.hamiltonian.poisson.get_dipole_moment(), ref_cl_dipole_moment, tol)
