from gpaw import restart
from gpaw.lrtddft import LrTDDFT, photoabsorption_spectrum
atoms, calc = restart('na2_gs_unocc.gpw')
# Calculate the omega matrix
lr = LrTDDFT(calc, xc='LDA', jend=5)
# Use only 5 unoccupied states
# Save the omega matrix
lr.write('Omega_Na2.gz')
# Diagonalize the matrix
lr.diagonalize()
# Analyse 5 lowest excitations
lr.analyse(range(5))
photoabsorption_spectrum(lr, 'Na2_spectrum.dat', e_min=0.0, e_max=10)
print 'From analyse :', Eanalyse, oszanalyse
equal(E, Eanalyse, 1e-3) # Written precision in analyse
equal(osz[0], oszanalyse, 1e-3)
E2 = lr2[n].get_energy() * Hartree
osz2 = lr2[n].get_oscillator_strength()
print 'Written and read object:', E2, osz2[0]
# Compare values of original and written/read objects
equal(E, E2, 1e-4)
for i in range(len(osz)):
equal(osz[i], osz2[i], 1.7e-4)
width = 0.05
photoabsorption_spectrum(lr,
spectrum_file = 'lrtddft3-spectrum.dat',
width = width)
# We need to be able to check the heights in the spectrum
weight = Gauss(width).get(0)
spectrum = np.loadtxt('lrtddft3-spectrum.dat', usecols = (0, 1))
idx = (spectrum[:, 0] >= E - 0.1) & (spectrum[:, 0] <= E + 0.1)
peak = np.argmax(spectrum[idx, 1]) + np.nonzero(idx)[0][0]
Espec = spectrum[peak, 0]
oszspec = spectrum[peak, 1] / weight
print 'Values from spectrum :', Espec, oszspec
# Compare calculated values with values written to file
equal(E, Espec, 1e-2) # The spectrum has a low sampling
equal(osz[0], oszspec, 1e-2)
from gpaw import GPAW
from gpaw.lrtddft import LrTDDFT, photoabsorption_spectrum
from gpaw.inducedfield.inducedfield_lrtddft import LrTDDFTInducedField
# Load LrTDDFT object
lr = LrTDDFT('na2_lr.dat.gz')
# Calculate photoabsorption spectrum as usual
folding = 'Gauss'
width = 0.1
e_min = 0.0
e_max = 4.0
photoabsorption_spectrum(lr,
'na2_casida_spectrum.dat',
folding=folding,
width=width,
e_min=e_min,
e_max=e_max,
delta_e=1e-2)
# Load GPAW object
calc = GPAW('na2_gs_casida.gpw')
# Calculate induced field
frequencies = [1.0, 2.08] # Frequencies of interest in eV
folding = 'Gauss' # Folding function
width = 0.1 # Line width for folding in eV
kickdir = 0 # Kick field direction 0, 1, 2 for x, y, z
ind = LrTDDFTInducedField(paw=calc,
lr=lr,
frequencies=frequencies,
print('From analyse :', Eanalyse, oszanalyse)
equal(E, Eanalyse, 1e-3) # Written precision in analyse
equal(osz[0], oszanalyse, 1e-3)
E2 = lr2[n].get_energy() * Hartree
osz2 = lr2[n].get_oscillator_strength()
print('Written and read object:', E2, osz2[0])
# Compare values of original and written/read objects
equal(E, E2, 1e-4)
for i in range(len(osz)):
equal(osz[i], osz2[i], 1.7e-4)
width = 0.05
photoabsorption_spectrum(lr,
spectrum_file='lrtddft3-spectrum.dat',
width=width)
# We need to be able to check the heights in the spectrum
weight = Gauss(width).get(0)
spectrum = np.loadtxt('lrtddft3-spectrum.dat', usecols=(0, 1))
idx = (spectrum[:, 0] >= E - 0.1) & (spectrum[:, 0] <= E + 0.1)
peak = np.argmax(spectrum[idx, 1]) + np.nonzero(idx)[0][0]
Espec = spectrum[peak, 0]
oszspec = spectrum[peak, 1] / weight
print('Values from spectrum :', Espec, oszspec)
# Compare calculated values with values written to file
equal(E, Espec, 1e-2) # The spectrum has a low sampling
equal(osz[0], oszspec, 1e-2)
calc.write('Na2.gpw','all')
if bse:
bse = BSE('Na2.gpw',w=np.linspace(0,15,151),
q=np.array([0,0,0.0001]),optical_limit=True,ecut=50.,
nbands=8)
bse.initialize()
bse.calculate()
w = np.real(bse.w_S) * Hartree
energies = np.sort(w[:,np.nonzero(w>0)[0]])
print energies
if casida:
from gpaw.lrtddft import LrTDDFT
from gpaw.lrtddft import photoabsorption_spectrum
calc = GPAW('Na2.gpw',txt=None)
lr = LrTDDFT(calc, xc=None, istart=0, jend=7, nspins=1)
lr.diagonalize()
photoabsorption_spectrum(lr, 'Na2_spectrum.dat', width=0.05)
energies_lrtddft = lr.get_energies() * Hartree
print 'lrTDDFT:', energies_lrtddft
if compare:
assert (np.abs(energies - energies_lrtddft)).max() < 3*1e-3
mode='RPA',
coupling=True,
q=np.array([0,0,0.0001]),
optical_limit=True,
ecut=50.,
nbands=8)
bse.initialize()
H_SS = bse.calculate()
bse.diagonalize(H_SS)
w = np.real(bse.w_S) * Hartree
print np.shape(w)
energies = np.sort(w)[len(w)/2:]
print 'BSE:', energies
if casida:
from gpaw.lrtddft import LrTDDFT
from gpaw.lrtddft import photoabsorption_spectrum
calc = GPAW('Na2.gpw',txt=None)
lr = LrTDDFT(calc, xc=None, istart=0, jend=7, nspins=1)
lr.diagonalize()
photoabsorption_spectrum(lr, 'Na2_spectrum.dat', width=0.05)
energies_lrtddft = lr.get_energies() * Hartree
print 'lrTDDFT:', energies_lrtddft
if compare:
assert (np.abs(energies - energies_lrtddft)).max() < 3*1e-3
from gpaw import GPAW
from gpaw.lrtddft import LrTDDFT, photoabsorption_spectrum
from gpaw.inducedfield.inducedfield_lrtddft import LrTDDFTInducedField
# Load LrTDDFT object
lr = LrTDDFT('na2_lr.dat.gz')
# Calculate photoabsorption spectrum as usual
folding = 'Gauss'
width = 0.1
e_min = 0.0
e_max = 4.0
photoabsorption_spectrum(lr, 'na2_casida_spectrum.dat',
folding=folding, width=width,
e_min=e_min, e_max=e_max, delta_e=1e-2)
# Load GPAW object
calc = GPAW('na2_gs_casida.gpw')
print calc.wfs.rank_a
# Calculate induced field
frequencies = [1.0, 2.08] # Frequencies of interest in eV
folding = 'Gauss' # Folding function
width = 0.1 # Line width for folding in eV
kickdir = 0 # Kick field direction 0, 1, 2 for x, y, z
ind = LrTDDFTInducedField(paw=calc,
lr=lr,
frequencies=frequencies,
folding=folding,
width=width,
kickdir=kickdir)
# GPAW
from gpaw import GPAW
from gpaw.lrtddft import LrTDDFT
from gpaw.lrtddft import photoabsorption_spectrum
print(
f'------------ Extracting shortened photoabsorption spectrum ------------'
)
start = time.time()
# Import LrTDDFT results from Task 1
lr = LrTDDFT('../task1/TDDFT_Task1.dat')
lr.diagonalize(energy_range=4) # Only include up to 4 eV
# Generate spectrum and save it
wd = 0.06
photoabsorption_spectrum(lr, f'spectrum_w{wd}.dat', width=wd)
# Extract all information about all transitions
print('** LrTDDFT.analyse() output **')
lr.analyse()
print('*******************************')
end = time.time()
print('-------- Photoabsorption spectrum extracted in: ' +
f'{(end-start):.2f} s --------'.rjust(34))
print('----------------------------------------------------------------------')
specfile = sy + '_lcao_' + 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)
if 0:
# Reference RS-LR-TDDFT
calc = GPAW(xc=xc, h=h, charge=c, width=0, nbands=4)
atoms.set_calculator(calc)
atoms.get_potential_energy()
lr = lrtddft.LrTDDFT(calc, finegrid=0)
lr.diagonalize()
if world.rank == 0:
lrtddft.photoabsorption_spectrum(lr,
sy + '_rs_lr.spectrum',
e_min=0.0,
e_max=40)
# Reference LCAO-LR-TDDFT
calc = GPAW(mode='lcao', xc=xc, h=h, basis=b, charge=c, width=0)
atoms.set_calculator(calc)
atoms.get_potential_energy()
lr = lrtddft.LrTDDFT(calc, finegrid=0)
lr.diagonalize()
if world.rank == 0:
lrtddft.photoabsorption_spectrum(lr,
sy + '_lcao_' + b + '_lr.spectrum',
e_min=0.0,
e_max=400)
# XXX Actually check that the spectums match
parallel={'band':2})
atoms.set_calculator(calc)
atoms.get_potential_energy()
dmfile = sy+'_lcao_'+b+'_rt_z.dm'+str(world.size)
specfile = sy+'_lcao_'+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)
if 0:
# Reference RS-LR-TDDFT
calc = GPAW(xc=xc, h=h, charge=c, width=0, nbands=4)
atoms.set_calculator(calc)
atoms.get_potential_energy()
lr = lrtddft.LrTDDFT(calc, finegrid=0)
lr.diagonalize()
if world.rank == 0:
lrtddft.photoabsorption_spectrum(lr, sy+'_rs_lr.spectrum', e_min=0.0, e_max=40)
# Reference LCAO-LR-TDDFT
calc = GPAW(mode='lcao', xc=xc, h=h, basis=b, charge=c, width=0)
atoms.set_calculator(calc)
atoms.get_potential_energy()
lr = lrtddft.LrTDDFT(calc, finegrid=0)
lr.diagonalize()
if world.rank == 0:
lrtddft.photoabsorption_spectrum(lr, sy+'_lcao_'+b+'_lr.spectrum', e_min=0.0, e_max=400)
# XXX Actually check that the spectums match
mode="RPA",
coupling=True,
q=np.array([0, 0, 0.0001]),
optical_limit=True,
ecut=50.0,
nbands=8,
)
bse.initialize()
H_SS = bse.calculate()
bse.diagonalize(H_SS)
w = np.real(bse.w_S) * Hartree
energies = np.sort(w[:, np.nonzero(w > 0)[0]])
print "BSE:", energies
if casida:
from gpaw.lrtddft import LrTDDFT
from gpaw.lrtddft import photoabsorption_spectrum
calc = GPAW("Na2.gpw", txt=None)
lr = LrTDDFT(calc, xc=None, istart=0, jend=7, nspins=1)
lr.diagonalize()
photoabsorption_spectrum(lr, "Na2_spectrum.dat", width=0.05)
energies_lrtddft = lr.get_energies() * Hartree
print "lrTDDFT:", energies_lrtddft
if compare:
assert (np.abs(energies - energies_lrtddft)).max() < 3 * 1e-3
