layer.set_calculator(calc)
layer.get_potential_energy()
response = calc.hamiltonian.xc.xcs['RESPONSE']
response.calculate_delta_xc()
E_ks, dis = response.calculate_delta_xc_perturbation()
calc.write('MoS2.gpw', mode='all')
else:
dis = 0.5345
bse = BSE('MoS2.gpw',
ecut=10,
valence_bands=[8],
conduction_bands=[9],
eshift=dis,
nbands=15,
write_h=False,
write_v=False,
wfile=None,
mode='BSE',
truncation='2D')
w_w, alpha_w = bse.get_polarizability(filename='bse.csv',
pbc=[True, True, False],
eta=0.02,
w_w=np.linspace(0., 5., 5001))
w_ = 0.833
I_ = 26.51
w, I = findpeak(w_w[:1000], alpha_w.imag[:1000])
equal(w, w_, 0.01)
equal(I, I_, 0.1)
df.get_polarizability(filename='pol_rpa_MoS2.csv', pbc=[True, True, False])
bse = BSE('gs_MoS2.gpw',
spinors=True,
ecut=ecut,
valence_bands=[8],
conduction_bands=[9],
nbands=50,
eshift=eshift,
mode='BSE',
txt='bse_MoS2.txt')
bse.get_polarizability(filename='pol_bse_MoS2.csv',
eta=eta,
pbc=[True, True, False],
write_eig='bse_MoS2_eig.dat',
w_w=np.linspace(0, 5, 5001))
bse = BSE('gs_MoS2.gpw',
spinors=True,
ecut=ecut,
valence_bands=[8],
conduction_bands=[9],
truncation='2D',
nbands=50,
eshift=eshift,
mode='BSE',
txt='bse_MoS2_trun.txt')
bse.get_polarizability(filename='pol_bse_MoS2_trun.csv',
