ML LBASIS DISCARD: Difference between revisions
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Description: Controls whether calculation is continued or stopped after the maximum number of local reference configurations {{TAG|ML_MB}} for a given species is reached. | Description: Controls whether calculation is continued or stopped after the maximum number of local reference configurations {{TAG|ML_MB}} for a given species is reached. | ||
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In the default behaviour ({{TAG|ML_LBASIS_DISCARD}}=.FALSE.), whenever the number of local reference configurations for a given species would exceed the maximum number of allowed configurations {{TAG|ML_MB}}, the code will terminate (soft exit) and request the user to continue with and increased number for {{TAG|ML_MB}}. | |||
If {{TAG|ML_LBASIS_DISCARD}}=.TRUE. the code will not stop whenever the number of local reference configurations for a given species would exceed the maximum, but old configurations are replaced by new ones. | |||
== Related tags and articles == | == Related tags and articles == | ||
Revision as of 12:51, 20 July 2022
ML_LBASIS_DISCARD = [logical]
Default: ML_LBASIS_DISCARD = .FALSE.
Description: Controls whether calculation is continued or stopped after the maximum number of local reference configurations ML_MB for a given species is reached.
In the default behaviour (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.
If ML_LBASIS_DISCARD=.TRUE. the code will not stop whenever the number of local reference configurations for a given species would exceed the maximum, but old configurations are replaced by new ones.