calc = LCAOTDDFT(mode='lcao',
xc=xc,
h=h,
basis=b,
nbands=N,
dtype=complex,
charge=c,
convergence={'density': 1e-6},
propagator_debug=True,
propagator='cn',
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,
spacing = 0.32
title = 'flake'
vacuum = spacing*8*4/2
time_step = 5.0
kick = [0.001, 0.000, 0.000 ]
from os import path
if path.exists('flake.gpw'):
calc = LCAOTDDFT('flake.gpw')
atoms = calc.get_atoms()
else:
calc = LCAOTDDFT(mode='lcao', h=spacing, basis=basis,
nbands=423, width=0,
mixer=Mixer(0.05, 5, weight=100.0),
poissonsolver=PoissonSolver(eps=1e-12))
atoms = read('%s.xyz' % (title));
atoms.set_pbc((False, False, False))
atoms.center(vacuum=vacuum)
atoms.set_calculator(calc)
atoms.get_potential_energy()
gs_calc.write('flake.gpw', 'all')
maxiterations = 24000/time_step
fname0 = 'flake_dm.dat'
fname2 = 'flake_spectrum.dat'
calc.absorption_kick(kick)
calc.propagate(time_step, maxiterations, fname0)
#photoabsorption_spectrum(fname0, fname2, e_min=0.0, e_max=40.0, delta_e=0.02, width=0.05)
positions = []
for i in range(N):
positions.append([0.00,0.00,i*0.7])
atoms = Atoms(symbols=sy, positions = positions)
atoms.center(vacuum=3)
print(atoms)
# LCAO-RT-TDDFT
calc = LCAOTDDFT(mode='lcao', xc=xc, h=h, basis=b, nbands=N,
dtype=complex, charge=c, convergence={'density':1e-6},
propagator_debug=True, propagator='cn',
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
