Python TDDFTInducedField Examples, gpaw.inducedfield.inducedfield_tddft.TDDFTInducedField Python Examples

Example #1

0

Show file

File: inducedfield_td.py Project: thonmaker/gpaw

calc.write('na2_gs.gpw', mode='all')

# Standard time-propagation initialization
time_step = 10.0
iterations = 20
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

Example #2

0

Show file

# Standard ground state calculation
calc = GPAW(nbands=2, h=0.4, setups={'Na': '1'})
atoms.set_calculator(calc)
energy = atoms.get_potential_energy()
calc.write('na2_gs.gpw', mode='all')

# Standard time-propagation initialization
time_step = 10.0
iterations = 3000
kick_strength = [1.0e-3, 0.0, 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, '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')

Example #3

0

Show file

from gpaw.tddft import TDDFT
from gpaw.inducedfield.inducedfield_fdtd import (FDTDInducedField,
                                                 calculate_hybrid_induced_field
                                                 )
from gpaw.inducedfield.inducedfield_tddft import TDDFTInducedField

td_calc = TDDFT('td.gpw')

# Classical subsystem
cl_ind = FDTDInducedField(filename='cl.ind', paw=td_calc)
cl_ind.calculate_induced_field(gridrefinement=2)
cl_ind.write('cl_field.ind', mode='all')

# Quantum subsystem
qm_ind = TDDFTInducedField(filename='qm.ind', paw=td_calc)
qm_ind.calculate_induced_field(gridrefinement=2)
qm_ind.write('qm_field.ind', mode='all')

# Total system, interpolate/extrapolate to a grid with spacing h
tot_ind = calculate_hybrid_induced_field(cl_ind, qm_ind, h=1.0)
tot_ind.write('tot_field.ind', mode='all')

Example #4

0

Show file

File: timepropagation_continue.py Project: thonmaker/gpaw

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')

Example #5

0

Show file

File: ed_inducedfield.py Project: thonmaker/gpaw

gs_calc = None

# Initialize TDDFT and FDTD
kick = [0.0, 0.0, 1.0e-3]
time_step = 10.0
iterations = 10

td_calc = TDDFT('gs.gpw')
td_calc.absorption_kick(kick_strength=kick)
td_calc.hamiltonian.poisson.set_kick(kick)

# Attach InducedFields to the calculation
frequencies = [2.05, 4.0]
width = 0.15
cl_ind = FDTDInducedField(paw=td_calc, frequencies=frequencies, width=width)
qm_ind = TDDFTInducedField(paw=td_calc, frequencies=frequencies, width=width)

# Propagate TDDFT and FDTD
td_calc.propagate(time_step, iterations // 2, 'dm.dat', 'td.gpw')
td_calc.write('td.gpw', 'all')
cl_ind.write('cl.ind')
qm_ind.write('qm.ind')
td_calc = None
cl_ind.paw = None
qm_ind.paw = None
cl_ind = None
qm_ind = None

# Restart
td_calc = TDDFT('td.gpw')
cl_ind = FDTDInducedField(filename='cl.ind', paw=td_calc)

Example #6

0

Show file

# Ground state
energy = atoms.get_potential_energy()

# Save state
gs_calc.write('gs.gpw', 'all')

# Initialize TDDFT and FDTD
kick = [0.001, 0.000, 0.000]
time_step = 10
iterations = 1500

td_calc = TDDFT('gs.gpw')
td_calc.absorption_kick(kick_strength=kick)
td_calc.hamiltonian.poisson.set_kick(kick)

# Attach InducedFields to the calculation
frequencies = [2.05, 2.60]
width = 0.15
cl_ind = FDTDInducedField(paw=td_calc, frequencies=frequencies, width=width)
qm_ind = TDDFTInducedField(paw=td_calc, frequencies=frequencies, width=width)

# Propagate TDDFT and FDTD
td_calc.propagate(time_step, iterations, 'dm.dat', 'td.gpw')

# Save results
td_calc.write('td.gpw', 'all')
cl_ind.write('cl.ind')
qm_ind.write('qm.ind')

photoabsorption_spectrum('dm.dat', 'spec.3.dat', width=width)

Example #7

0

Show file

File: inducedfield_td.py Project: Xu-Kai/lotsofcoresbook2code

calc.write('na2_gs.gpw', mode='all')

# Standard time-propagation initialization
time_step = 10.0
iterations = 60
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')

Example #8

0

Show file

File: timepropagation_postprocess.py Project: thonmaker/gpaw

from gpaw.tddft import TDDFT, photoabsorption_spectrum
from gpaw.inducedfield.inducedfield_tddft import TDDFTInducedField

# Calculate photoabsorption spectrum as usual
folding = 'Gauss'
width = 0.1
e_min = 0.0
e_max = 4.0
photoabsorption_spectrum('na2_td_dm.dat',
                         'na2_td_spectrum_x.dat',
                         folding=folding,
                         width=width,
                         e_min=e_min,
                         e_max=e_max,
                         delta_e=1e-2)

# Load TDDFT object
td_calc = TDDFT('na2_td.gpw')

# Load InducedField object
ind = TDDFTInducedField(filename='na2_td.ind', paw=td_calc)

# Calculate induced electric field
ind.calculate_induced_field(gridrefinement=2, from_density='comp')

# Save induced electric field
ind.write('na2_td_field.ind', mode='all')

Example #9

0

Show file

File: timepropagation_postprocess.py Project: ryancoleman/lotsofcoresbook2code

from gpaw.tddft import TDDFT, photoabsorption_spectrum
from gpaw.inducedfield.inducedfield_tddft import TDDFTInducedField

# Calculate photoabsorption spectrum as usual
folding = 'Gauss'
width = 0.1
e_min = 0.0
e_max = 4.0
photoabsorption_spectrum('na2_td_dm.dat', 'na2_td_spectrum_x.dat',
                         folding=folding, width=width,
                         e_min=e_min, e_max=e_max, delta_e=1e-2)

# Load TDDFT object
td_calc = TDDFT('na2_td.gpw')

# Load InducedField object
ind = TDDFTInducedField(filename='na2_td.ind',
                        paw=td_calc)

# Calculate induced electric field
ind.calculate_induced_field(gridrefinement=2, from_density='comp')

# Save induced electric field
ind.write('na2_td_field.ind', mode='all')

Example #10

0

Show file

File: inducedfield_td.py Project: ryancoleman/lotsofcoresbook2code

calc.write('na2_gs.gpw', mode='all')

# Standard time-propagation initialization
time_step = 10.0
iterations = 60
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')