ML_LBASIS_DISCARD
ML_LBASIS_DISCARD = [logical]
Default: ML_LBASIS_DISCARD = .TRUE.
Description: Controls whether calculation is continued or stopped after the maximum number of local reference configurations ML_MB for a given species is reached.
For ML_LBASIS_DISCARD=.FALSE., whenever the number of local reference configurations for a given species would exceed the maximum number of allowed configurations ML_MB, the code will terminate (soft exit) and request the user to continue with and increased number for ML_MB.
For ML_LBASIS_DISCARD=.TRUE. (default) the code will not stop, when the number of local reference configurations for a given species would exceed the maximum, but old configurations may be replaced by new ones.
In multi-component systems it can happen that, although ML_MB is set to the maximum that is computationally affordable, one species exceeds ML_MB while the other species are not sufficiently sampled and still far below ML_MB. For that ML_LBASIS_DISCARD=.TRUE. should be set. In that case the fast sampled species would retain the same number of local reference configurations and the new local reference configurations would replace old ones. At the same time new local reference configurations could be added for the slowly-sampled species further improving their accuracy for fitting.