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
# linear imaginary potential
td_ipabs = TDDFT('na2_td.gpw')
ip_abc = LinearAbsorbingBoundary(5.0, 0.01, atoms.positions)
td_ipabs.set_absorbing_boundary(ip_abc)
td_ipabs.propagate(time_step, iters, 'na2_dmz4.dat', 'na2_td4.gpw')
# 4th order polynomial (1-(x^2-1)^2) imaginary potential
td_ip4abs = TDDFT('na2_td.gpw')
ip4_abc = P4AbsorbingBoundary(5.0, 0.03, atoms.positions, 3.0)
td_ip4abs.set_absorbing_boundary(ip4_abc)
td_ip4abs.propagate(time_step, iters, 'na2_dmz5.dat', 'na2_td5.gpw')
# perfectly matched layers
td_pmlabs = TDDFT('na2_td.gpw', solver='BiCGStab')
pml_abc = PML(100.0, 0.1)
td_pmlabs.set_absorbing_boundary(pml_abc)
td_pmlabs.propagate(time_step, iters, 'na2_dmz6.dat', 'na2_td6.gpw')
# photoabsorption_spectrum('na2_dmz2.dat', 'na2_spectrum_z2.dat', width=0.3)
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')
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
# linear imaginary potential
td_ipabs = TDDFT('na2_td.gpw')
ip_abc = LinearAbsorbingBoundary(5.0, 0.01, atoms.positions)
td_ipabs.set_absorbing_boundary(ip_abc)
td_ipabs.propagate(time_step, iters, 'na2_dmz4.dat', 'na2_td4.gpw')
# 4th order polynomial (1-(x^2-1)^2) imaginary potential
td_ip4abs = TDDFT('na2_td.gpw')
ip4_abc = P4AbsorbingBoundary(5.0, 0.03, atoms.positions, 3.0)
td_ip4abs.set_absorbing_boundary(ip4_abc)
td_ip4abs.propagate(time_step, iters, 'na2_dmz5.dat', 'na2_td5.gpw')
# perfectly matched layers
td_pmlabs = TDDFT('na2_td.gpw', solver='BiCGStab')
pml_abc = PML(100.0, 0.1)
td_pmlabs.set_absorbing_boundary(pml_abc)
td_pmlabs.propagate(time_step, iters, 'na2_dmz6.dat', 'na2_td6.gpw')
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')
