from ase.parallel import parprint, paropen
from gpaw import GPAW, restart, Mixer, PoissonSolver, FermiDirac
from gpaw.tddft import *
from gpaw.tddft.lcao_tddft import LCAOTDDFT
basis = 'dzp'
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'
