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17.2.5 Grid blocking factor (BLOCK)

BLOCK,nblock

Respecify the number of spatial integration points treated together as a block in the DFT integration routines (default 128). Increasing nblock may enhance efficiency on, e.g., vector architectures, but leads to increased memory usage.



P.J. Knowles and H.-J. Werner
molpro-support@tc.bham.ac.uk
Mar 8, 2000