LRTolScheme
LRTolScheme
Section Linear Response::SCF in LR calculations
Type integer
Default tol_adaptive
The scheme used to adjust the tolerance of the solver during
the SCF iteration. For kdotp and magnetic em_resp modes, or
whenever HamiltonianVariation = V_ext_only, the
scheme is set to tol_fixed, and this variable is ignored.
Options:
- tol_fixed:
The solver tolerance is fixed for all the iterations; this
improves convergence but increases the computational cost
- tol_adaptive:
The tolerance is increased according to the level of
convergence of the SCF.
- tol_linear:
The tolerance decreases linearly for the first LRTolIterWindow iterations.
- tol_exp:
The tolerance decreases exponentially for the first LRTolIterWindow iterations.