from ase.io import read
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'
h = 0.4
b = 'sz(dzp)'
sy = 'H' + str(N)
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:
c = +1
h = 0.4
b = 'dzp'
sy = 'Na2'
positions = [[0.00, 0.00, 0.00], [0.00, 0.00, 2.00]]
atoms = Atoms(symbols=sy, positions=positions)
atoms.center(vacuum=3)
# LCAO-RT-TDDFT
calc = GPAW(mode='lcao',
nbands=1,
xc=xc,
h=h,
basis=b,
dtype=complex,
charge=c,
width=0,
convergence={'density': 1e-8})
atoms.set_calculator(calc)
atoms.get_potential_energy()
calc.write('Na2.gpw', 'all')
del calc
calc = LCAOTDDFT('Na2.gpw')
dmfile = sy + '_lcao_restart_' + b + '_rt_z.dm' + str(world.size)
specfile = sy + '_lcao_restart_' + 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)
N = 2
xc = 'oldLDA'
c = 0
h = 0.4
b = 'sz(dzp)'
sy = 'H'+str(N)
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()
