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
# linear imaginary potential
td_ipabs = TDDFT('na2_td.gpw')
[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))
# Run ground state
energy = qsfdtd.ground_state('gs.gpw', nbands=-1)
# Run time evolution
qsfdtd.time_propagation('gs.gpw',
time_step=10,
iterations=1000,
kick_strength=[0.001, 0.000, 0.000],
dipole_moment_file='dm.dat')
# Spectrum
photoabsorption_spectrum('dm.dat', 'spec.dat', width=0.0)
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
# linear imaginary potential
h = 0.4
b = 'dzp'
sy = 'Na2'
positions = [[0.0, 0.0, 0.0], [0.0, 0.0, 2.0]]
atoms = Atoms(symbols=sy, positions=positions)
atoms.center(vacuum=3)
# LCAO-RT-TDDFT
calc = GPAW(mode=LCAO(force_complex_dtype=True),
nbands=1,
xc=xc,
h=h,
basis=b,
charge=c,
width=0,
convergence={'density': 1e-8},
setups={'Na': '1'})
atoms.set_calculator(calc)
atoms.get_potential_energy()
calc.write('Na2.gpw', 'all')
del calc
calc = LCAOTDDFT('Na2.gpw')
dmfile = sy + '_lcao_restart_' + b + '_rt_z.dm' + str(world.size)
specfile = sy + '_lcao_restart_' + b + '_rt_z.spectrum' + str(world.size)
calc.absorption_kick([0.0, 0, 0.001])
calc.propagate(10, 20, dmfile)
if world.rank == 0:
photoabsorption_spectrum(dmfile, specfile)
from ase import Atoms
from gpaw.tddft import photoabsorption_spectrum
from gpaw import PoissonSolver
from gpaw.lcaotddft.tddfpt import DensityCollector
from gpaw.lcaotddft import LCAOTDDFT
atoms = Atoms('Na8', positions=[[i * 3.0, 0, 0] for i in range(8)])
atoms.center(vacuum=5.0)
# Calculate all bands
td_calc = LCAOTDDFT(basis='dzp',
setups={'Na': '1'},
xc='LDA',
h=0.3,
nbands=4,
convergence={'density': 1e-7},
poissonsolver=PoissonSolver(eps=1e-14,
remove_moment=1 + 3 + 5))
atoms.set_calculator(td_calc)
atoms.get_potential_energy()
td_calc.write('Na8_gs.gpw', mode='all')
td_calc = LCAOTDDFT('Na8_gs.gpw')
td_calc.attach(DensityCollector('Na8.TdDen', td_calc))
td_calc.absorption_kick([1e-4, 0.0, 0.0])
td_calc.propagate(20, 1000, 'Na8.dm')
photoabsorption_spectrum('Na8.dm', 'Na8.spec', width=0.15)
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],
time_step=10,
iterations=1500,
dipole_moment_file='dm.dat')
photoabsorption_spectrum('dm.dat', 'spec.1.dat', width=0.15)
# 2) Na2 only (radius=0)
classical_material = PolarizableMaterial()
classical_material.add_component(PolarizableSphere(center = sphere_center,
radius = 0.0,
permittivity = eps_gold))
qsfdtd = QSFDTD(classical_material = classical_material,
atoms = atoms,
cells = (simulation_cell, 4.0), # vacuum = 4.0 Ang
spacings = [2.0, 0.5],
remove_moments = (1, 1))
energy = qsfdtd.ground_state('gs.gpw', nbands = -1)
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],
time_step=10,
iterations=1500,
dipole_moment_file='dm.dat')
photoabsorption_spectrum('dm.dat', 'spec.1.dat', width=0.15)
# 2) Na2 only (radius=0)
classical_material = PolarizableMaterial()
classical_material.add_component(PolarizableSphere(center=sphere_center,
radius=0.0,
permittivity=eps_gold))
qsfdtd = QSFDTD(classical_material=classical_material,
atoms=atoms,
cells=(simulation_cell, 4.0), # vacuum = 4.0 Ang
spacings=[2.0, 0.5],
remove_moments=(1, 1))
energy = qsfdtd.ground_state('gs.gpw', nbands=-1)
import numpy as np
import matplotlib.pyplot as plt
from pyramids.plot.setting import getPropertyFromPosition, setProperty
from gpaw.tddft import photoabsorption_spectrum
import os
print os.path.abspath('.')
name = os.path.abspath('.').split('/')[-1]
fig, ax = plt.subplots(1, 1, figsize=(6, 6 / 2**0.5))
colors = ['r', 'g', 'b']
direct = ['x', 'y', 'z']
for i in range(3):
photoabsorption_spectrum(name + str(i) + '.dm',
name + str(i) + '.spec',
width=0.5)
data = np.loadtxt(name + str(i) + '.spec')
ax.plot(data[:, 0], data[:, 1], colors[i], label=direct[i])
setProperty(
ax,
**getPropertyFromPosition(title=r'Absorption spectrum of ' + name,
xlabel='eV',
ylabel='Absorption (arbitrary units)'))
plt.tight_layout()
for save_type in ['.pdf', '.png']:
filename = name + save_type
plt.savefig(filename, dpi=600)
# 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')
[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),
)
# Run ground state
energy = qsfdtd.ground_state("gs.gpw", nbands=-1)
# Run time evolution
qsfdtd.time_propagation(
"gs.gpw", time_step=10, iterations=1000, kick_strength=[0.001, 0.000, 0.000], dipole_moment_file="dm.dat"
)
# Spectrum
photoabsorption_spectrum("dm.dat", "spec.dat", width=0.0)
convergence = {'density': 1e-6}
# Increase accuracy of Poisson Solver and apply multipole corrections up to l=2
poissonsolver = PoissonSolver(eps=1e-14, remove_moment=1 + 3)
td_calc = LCAOTDDFT(xc='GLLBSC',
basis='GLLBSC.dz',
h=0.3,
nbands=352,
convergence=convergence,
poissonsolver=poissonsolver,
occupations=FermiDirac(0.1),
parallel={
'sl_default': (8, 8, 32),
'band': 2
})
atoms.set_calculator(td_calc)
# Relax the ground state
atoms.get_potential_energy()
# For demonstration purposes, save intermediate ground state result to a file
td_calc.write('ag55.gpw', mode='all')
td_calc = LCAOTDDFT('ag55.gpw', parallel={'sl_default': (8, 8, 32), 'band': 2})
td_calc.absorption_kick([1e-5, 0.0, 0.0])
td_calc.propagate(20, 500, 'ag55.dm')
photoabsorption_spectrum('ag55.dm', 'ag55.spec', width=0.2)
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')
from pyramids.plot.setting import getPropertyFromPosition, setProperty
from gpaw.tddft import photoabsorption_spectrum
from pyramids.io.output import writeGPAWdipole
from pyramids.io.result import getDipole
import os
print os.path.abspath('.')
name= os.path.abspath('.').split('/')[-1]
fig,ax = plt.subplots(1,1,figsize=(6, 6 / 2 ** 0.5))
colors = ['r','g','b']
direct = ['x','y','z']
for i in range(3):
os.chdir(direct[i])
time, dipole = getDipole()
kick = [0.0, 0.0, 0.0]
kick[i] = 1e-1
print time.shape, dipole.shape
writeGPAWdipole(name+str(i)+'.dm',kick,time,dipole)
photoabsorption_spectrum(name+str(i)+'.dm', name+str(i)+'.spec', width=0.001)
data = np.loadtxt(name+str(i)+'.spec')
ax.plot(data[:, 0], data[:, 1]/data[:, 0], colors[i],label=direct[i])
os.chdir('..')
setProperty(ax,**getPropertyFromPosition(title=r'Absorption spectrum of '+name,
xlabel='eV',
ylabel='Absorption (arbitrary units)'))
plt.tight_layout()
for save_type in ['.pdf','.png']:
filename = name + save_type
plt.savefig(filename,dpi=600)
from gpaw import PoissonSolver
# Sodium dimer
atoms = Atoms('Na2', positions=[[0.0, 0.0, 0.0], [3.0, 0.0, 0.0]])
atoms.center(vacuum=3.5)
from gpaw.lcaotddft import LCAOTDDFT
# Increase accuragy of density for ground state
convergence = {'density': 1e-7}
# Increase accuracy of Poisson Solver and apply multipole corrections up to l=1
poissonsolver = PoissonSolver(eps=1e-14, remove_moment=1 + 3)
td_calc = LCAOTDDFT(setups={'Na': '1'},
basis='dzp',
xc='LDA',
h=0.3,
nbands=1,
convergence=convergence,
poissonsolver=poissonsolver)
atoms.set_calculator(td_calc)
# Relax the ground state
atoms.get_potential_energy()
td_calc.absorption_kick([1e-5, 0.0, 0.0])
td_calc.propagate(20, 250, 'Na2.dm')
photoabsorption_spectrum('Na2.dm', 'Na2.spec', width=0.4)
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')
