Next: 18.2.7 Dump integrand values(DFTDUMP) Up: 18.2 Directives Previous: 18.2.5 Exchange-correlation potential (POTENTIAL)

18.2.6 Grid blocking factor (DFTBLOCK)

DFTBLOCK,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.



molpro@molpro.net
Sep 24, 2008