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nonlinearoptics code input keywords (nonlinearoptics.inp)

Required keywords

Optional keywords

Keyword documentation

Scissors operator

Scissors operator (linear fit of the quasiparticle energy corrections) for the bands in WFN and WFNq. For valence-band energies:

  • ev_cor = ev_in + evs + evdel * (ev_in - ev0)

For conduction-band energies:

  • ec_cor = ec_in + ecs + ecdel * (ec_in - ec0)

Defaults is zero for all entries, i.e., no scissors corrections. evs, ev0, ecs, ec0 are in eV. If you have eqp.dat and eqp_q.dat files this information is ignored in favor of the eigenvalues in eqp.dat and eqp_q.dat. One can specify all parameters for scissors operator in a single line with cvfit evs ev0 evdel ecs ec0 ecdel

evs [float]

ev0 [float]

evdel [float]

ecs [float]

ec0 [float]

ecdel [float]

cvfit [array of integers]

Misc. parameters

two_photon_job

Two Photon Calculation type of run

ultrafast_job

Ultra fast type of run

number_val_bands_fine [integer]

fine grid is used to actually do the diagonalization; here the bands count down/up from the Fermi level (as appropriate)

number_cond_bands_fine [integer]

use_velocity

Use the velocity operator rather than momentum See explanation in BSE directory

q_shift [array of integers]

Finite q shift for velocity operator

use_momentum

Use the momentum operator rather than velocity

polarization [array of integers]

Direction of the polarization for momentum operator

read_vmtxel_nl

If we have already calculated matrix elements (stored in file vmtxel_nl) read them in.

energy_resolution [float]

Width of Lorentzian broadening

use_symmetries_fine_grid

Are the grids (fine from diag calc) to be expanded using symmetries?

use_symmetries_shifted_grid

number_of_final_states [integer]

Only when two_photon_job is used. One can limit the number of final states to consider in the two-photon process to a subset of neig (the default value used).