# Ground-state calculation
from gpaw import GPAW
calc = GPAW(mode='lcao',
h=0.3,
basis='dzp',
setups={'Na': '1'},
poissonsolver=poissonsolver,
convergence={'density': 1e-8})
atoms.set_calculator(calc)
energy = atoms.get_potential_energy()
calc.write('gs.gpw', mode='all')
# Time-propagation calculation
from gpaw.lcaotddft import LCAOTDDFT
from gpaw.lcaotddft.dipolemomentwriter import DipoleMomentWriter
# Read converged ground-state file
td_calc = LCAOTDDFT('gs.gpw')
# Attach any data recording or analysis tools
DipoleMomentWriter(td_calc, 'dm.dat')
# Kick
td_calc.absorption_kick([0.0, 0.0, 1e-5])
# Propagate
td_calc.propagate(10, 3000)
# Save the state for restarting later
td_calc.write('td.gpw', mode='all')
# Analyze the results
from gpaw.tddft.spectrum import photoabsorption_spectrum
photoabsorption_spectrum('dm.dat', 'spec.dat')
# Calculate ground state in LCAO mode
calc = GPAW(xc='GLLBSC',
basis='GLLBSC.dz',
h=0.3,
nbands=352,
mode='lcao',
convergence=convergence,
poissonsolver=poissonsolver,
occupations=FermiDirac(0.1),
parallel={
'sl_default': (8, 6, 32),
'band': 2
})
atoms.set_calculator(calc)
# Relax the ground state
atoms.get_potential_energy()
# Save the intermediate ground state result to a file
calc.write('ag55_gs.gpw', mode='all')
# Time propagation
td_calc = LCAOTDDFT('ag55_gs.gpw',
parallel={
'sl_default': (8, 6, 32),
'band': 2
})
DipoleMomentWriter(td_calc, 'ag55.dm')
td_calc.absorption_kick([1e-5, 0.0, 0.0])
td_calc.propagate(20, 500)
photoabsorption_spectrum('ag55.dm', 'ag55.spec', width=0.2)
xc='oldLDA',
poissonsolver=PoissonSolver(eps=1e-16),
convergence={'density': 1e-8},
txt='gs.out')
atoms.set_calculator(calc)
energy = atoms.get_potential_energy()
calc.write('gs.gpw', mode='all')
# Time-propagation calculation
td_calc = LCAOTDDFT('gs.gpw', txt='td.out')
DipoleMomentWriter(td_calc, 'dm.dat')
td_calc.absorption_kick([0, 0, 1e-5])
td_calc.propagate(30, 150)
photoabsorption_spectrum('dm.dat',
'spec.dat',
e_max=10,
width=0.5,
delta_e=0.1)
# LrTDDFT2 calculation
calc = GPAW('gs.gpw', txt='lr.out')
lr = LrTDDFT2('lr2', calc, fxc='LDA')
lr.calculate()
lr.get_spectrum('lr_spec.dat', 0, 10.1, 0.1, width=0.5)
world.barrier()
# Scale spectra due to slightly different definitions
spec1_ej = np.loadtxt('spec.dat')
data1_e = spec1_ej[:, 3]
data1_e[1:] /= spec1_ej[1:, 0]
spec2_ej = np.loadtxt('lr_spec.dat')
from gpaw.tddft.spectrum import photoabsorption_spectrum
photoabsorption_spectrum('dm.dat',
'spec.dat',
folding='Gauss',
width=0.1,
e_min=0.0,
e_max=10.0,
delta_e=0.01)
setups=dict(Na='1'),
basis='dzp',
mode='lcao',
poissonsolver=PoissonSolver('fd', eps=1e-16),
convergence={'density': 1e-8},
txt='gs.out')
atoms.set_calculator(calc)
energy = atoms.get_potential_energy()
calc.write('gs.gpw', mode='all')
# Time-propagation calculation
td_calc = LCAOTDDFT('gs.gpw', txt='td.out')
DipoleMomentWriter(td_calc, 'dm.dat')
td_calc.absorption_kick(np.ones(3) * 1e-5)
td_calc.propagate(20, 3)
photoabsorption_spectrum('dm.dat', 'spec.dat', delta_e=5)
world.barrier()
# Test dipole moment
data_i = np.loadtxt('dm.dat')[:, 2:].ravel()
if 0:
from gpaw.test import print_reference
print_reference(data_i, 'ref_i', '%.12le')
ref_i = [
4.786589735249e-15, 6.509942495725e-15, 3.836848815869e-14,
4.429061708370e-15, 7.320865686028e-15, 2.877243538173e-14,
1.967175332445e-05, 1.967175332505e-05, 1.805003047148e-05,
3.799528613595e-05, 3.799528613766e-05, 3.602504333467e-05,
5.371491630029e-05, 5.371491629857e-05, 5.385043148270e-05
]
WaveFunctionWriter(td_calc, 'wf.ulm')
WaveFunctionWriter(td_calc, 'wf_split.ulm', split=True)
td_calc.absorption_kick(np.ones(3) * 1e-5)
td_calc.propagate(20, 3)
td_calc.write('td.gpw', mode='all')
td_calc.propagate(7, 3)
# Restart from the restart point
td_calc = LCAOTDDFT('td.gpw', txt='td2.out')
DipoleMomentWriter(td_calc, 'dm.dat')
WaveFunctionWriter(td_calc, 'wf.ulm')
WaveFunctionWriter(td_calc, 'wf_split.ulm')
td_calc.propagate(20, 3)
td_calc.propagate(20, 3)
td_calc.propagate(10, 3)
photoabsorption_spectrum('dm.dat', 'spec.dat')
world.barrier()
ref_i = np.loadtxt('spec.dat').ravel()
# Replay both wf*.ulm files
for tag in ['', '_split']:
td_calc = LCAOTDDFT('gs.gpw', txt='rep%s.out' % tag)
DipoleMomentWriter(td_calc, 'dm_rep%s.dat' % tag)
td_calc.replay(name='wf%s.ulm' % tag, update='density')
photoabsorption_spectrum('dm_rep%s.dat' % tag, 'spec_rep%s.dat' % tag)
world.barrier()
# Check the spectrum files
# Do this instead of dipolemoment files in order to see that the kick
energy = atoms.get_potential_energy()
calc.write('gs.gpw', mode='all')
# Time-propagation calculation
td_calc = LCAOTDDFT('gs.gpw', txt='td.out')
dmat = DensityMatrix(td_calc)
freqs = frequencies(range(0, 31, 5), 'Gauss', 0.1)
fdm = FrequencyDensityMatrix(td_calc, dmat, frequencies=freqs)
DipoleMomentWriter(td_calc, 'dm.dat')
kick_v = np.ones(3) * 1e-5
td_calc.absorption_kick(kick_v)
td_calc.propagate(20, 3)
fdm.write('fdm.ulm')
# Calculate reference spectrum
photoabsorption_spectrum('dm.dat', 'spec.dat', delta_e=5, width=0.1)
world.barrier()
ref_wv = np.loadtxt('spec.dat')[:, 1:]
# Calculate ground state with full unoccupied space
calc = GPAW('gs.gpw', nbands='nao', fixdensity=True, txt='unocc.out')
atoms = calc.get_atoms()
energy = atoms.get_potential_energy()
calc.write('unocc.gpw', mode='all')
# Construct KS electron-hole basis
ksd = KohnShamDecomposition(calc)
ksd.initialize(calc)
ksd.write('ksd.ulm')
# Load the objects