lr2.diagonalize()
# Unfortunately not all of the lrtddft code is parallel
if rank == 0:
Epeak = 19.5# The peak we want to investigate (this is alone)
Elist = np.asarray([lrsingle.get_energy() * Hartree for lrsingle in lr])
n = np.argmin(np.abs(Elist - Epeak)) # Index of the peak
E = lr[n].get_energy() * Hartree
osz = lr[n].get_oscillator_strength()
print 'Original object :', E, osz[0]
# Test the output of analyse
origstdout = sys.stdout
sys.stdout = sio = StringIO()
lr.analyse(n)
s = sio.getvalue()
sys.stdout = origstdout
match = re.findall(r'%i: E=([0-9]*\.[0-9]*) eV, f=([0-9]*\.[0-9]*)*' % n, s)
Eanalyse = float(match[0][0])
oszanalyse = float(match[0][1])
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)
lr2.diagonalize()
# Unfortunately not all of the lrtddft code is parallel
if rank == 0:
Epeak = 19.5 # The peak we want to investigate (this is alone)
Elist = np.asarray([lrsingle.get_energy() * Hartree for lrsingle in lr])
n = np.argmin(np.abs(Elist - Epeak)) # Index of the peak
E = lr[n].get_energy() * Hartree
osz = lr[n].get_oscillator_strength()
print('Original object :', E, osz[0])
# Test the output of analyse
origstdout = sys.stdout
sys.stdout = sio = StringIO()
lr.analyse(n)
s = sio.getvalue()
sys.stdout = origstdout
match = re.findall(r'%i: E=([0-9]*\.[0-9]*) eV, f=([0-9]*\.[0-9]*)*' % n,
s)
Eanalyse = float(match[0][0])
oszanalyse = float(match[0][1])
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
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)
# 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('----------------------------------------------------------------------')