from gpaw.lcaotddft import LCAOTDDFT
from gpaw.lcaotddft.dipolemomentwriter import DipoleMomentWriter
# Read the ground-state file
td_calc = LCAOTDDFT('gs.gpw')
# Attach analysis tools
DipoleMomentWriter(td_calc, 'dm_replayed.dat')
# Replay the propagation
td_calc.replay(name='wf.ulm', update='all')
from gpaw.lcaotddft import LCAOTDDFT
from gpaw.lcaotddft.densitymatrix import DensityMatrix
from gpaw.lcaotddft.frequencydensitymatrix import FrequencyDensityMatrix
from gpaw.tddft.folding import frequencies
# Read the ground-state file
td_calc = LCAOTDDFT('gs.gpw')
# Attach analysis tools
dmat = DensityMatrix(td_calc)
freqs = frequencies([1.12, 2.48], 'Gauss', 0.1)
fdm = FrequencyDensityMatrix(td_calc, dmat, frequencies=freqs)
# Replay the propagation
td_calc.replay(name='wf.ulm', update='none')
# Store the density matrix
fdm.write('fdm.ulm')
# 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
# was also written correctly in replaying
data_i = np.loadtxt('spec_rep%s.dat' % tag).ravel()
tol = 1e-10
equal(data_i, ref_i, tol)