Decides what kind of calculation is to be performed.
Options:
gs:
Calculation of the ground state.
unocc:
Calculation of unoccupied/virtual KS states. Can also be used for a non-self-consistent
calculation of states at arbitrary k-points, if density.obf from gs
is provided in the restart/gs directory.
td:
Time-dependent calculation (experimental for periodic systems).
go:
Optimization of the geometry.
opt_control:
Optimal control.
em_resp:
Calculation of the electromagnetic response: electric
polarizabilities and hyperpolarizabilities and magnetic
susceptibilities (experimental for periodic systems).
casida:
Excitations via Casida linear-response TDDFT; for finite systems only.
vdw:
Calculate van der Waals coefficients.
vib_modes:
Calculation of the vibrational modes.
one_shot:
Obsolete. Use gs with MaximumIter = 0 instead.
kdotp:
Calculation of effective masses by k⋅p perturbation theory (experimental).
dummy:
This calculation mode does nothing. Useful for debugging, testing and benchmarking.
invert_ks:
Invert the Kohn-Sham equations (experimental).