from ase import *
from pylab import *
from hotbit import *
from box import mix
from hotbit.analysis import LinearResponse
# equilibrium length
Na2 = Atoms('Na2', [(0, 0, 0), (3.0, 0, 0)], cell=(6, 4, 4), pbc=False)
Na2.center()
calc = Hotbit(parameters=testpar, SCC=True, txt='optical.cal')
Na2.set_calculator(calc)
calc.solve_ground_state(Na2)
lr = LinearResponse(calc, energy_cut=10, txt='lr.out')
lr.run()
lr.info()
#get excitation energies and oscillator strengths
omega, F = lr.get_linear_response()
e, f = mix.broaden(omega, F, width=0.1, function='lorentzian')
plot(e, f)
savefig('lr.pdf')
from ase import *
from pylab import *
from hotbit import *
from box import mix
from hotbit.analysis import LinearResponse
# equilibrium length
Na2=Atoms('Na2',[(0,0,0),(3.0,0,0)],cell=(6,4,4),pbc=False)
Na2.center()
calc=Hotbit(parameters=testpar,SCC=True,txt='optical.cal')
Na2.set_calculator(calc)
calc.solve_ground_state(Na2)
lr=LinearResponse(calc,energy_cut=10,txt='lr.out')
lr.run()
lr.info()
#get excitation energies and oscillator strengths
omega, F=lr.get_linear_response()
e,f=mix.broaden(omega,F,width=0.1,function='lorentzian')
plot(e,f)
savefig('lr.pdf')
from ase import *
from hotbit import Hotbit
from hotbit.analysis import LinearResponse
from ase.data.molecules import molecule
from hotbit.test.misc import default_param
atoms = Atoms('Na3', [(1.6964999745231999, 0, 0), (-1.6964999745231999, 0, 0),
(0, 2.9384240999630005, 0)])
atoms.center(vacuum=5)
default_param['width'] = 0.0136
calc = Hotbit(SCC=True, charge=1, txt='linear_response.cal', **default_param)
atoms.set_calculator()
calc.solve_ground_state(atoms)
lr = LinearResponse(calc, energy_cut=2000, txt='linear_response.txt')
lr.run()
lr.plot_spectrum('Na3+_lr.png', width=0.08)
el = [1.81951, 1.81951, 7.43599, 7.43599]
fl = [0.43036, 0.43036, 4.27744, 4.27744]
for i in range(4):
e, f = lr.get_excitation(i)
assert abs(e - el[i]) < 1E-4 and abs(f - fl[i]) < 1E-4
from ase import *
from hotbit import Hotbit
from hotbit.analysis import LinearResponse
from ase.data.molecules import molecule
from hotbit.test.misc import default_param
atoms=Atoms('Na3',[(1.6964999745231999,0,0),(-1.6964999745231999,0,0),(0,2.9384240999630005,0)])
atoms.center(vacuum=5)
default_param['width'] = 0.0136
calc=Hotbit(SCC=True,charge=1,txt='linear_response.cal',**default_param)
atoms.set_calculator()
calc.solve_ground_state(atoms)
lr=LinearResponse(calc,energy_cut=2000,txt='linear_response.txt')
lr.run()
lr.plot_spectrum('Na3+_lr.png',width=0.08)
el = [1.81951,1.81951,7.43599,7.43599]
fl = [0.43036,0.43036,4.27744,4.27744]
for i in range(4):
e,f = lr.get_excitation(i)
assert abs(e-el[i])<1E-4 and abs(f-fl[i])<1E-4