MPGRAD: Essential Keywords

All essential data groups for mpgrad may be generated by the preparation tool mp2prep, apart from $maxcor (see above) these are the following:

$traloop n

specifies the number of loops (or 'passes') over occupied orbitals, n, performed in the mpgrad run: the more passes the smaller file space requirements--but CPU time will go up.

$mointunit
 type=intermed unit=61       size=0        file=halfint
 type=1111     unit=62       size=0        file=moint#0
 type=1112     unit=63       size=0        file=moint#1
 type=1122     unit=64       size=0        file=moint#j
 type=1212     unit=65       size=0        file=moint#k
 type=1212a    unit=70       size=0        file=moint#a
 type=gamma#1  unit=71       size=0        file=gamma#1
 type=gamma#2  unit=72       size=0        file=gamma#2
 type=1212u    unit=73       size=0        file=moint#u
 type=1112u    unit=74       size=0        file=moint#v
 type=gamma#1u unit=75       size=0        file=gamma#1u

The data group $mointunit specifies:

• which scratch files are needed,
• where they are located (path name) and
• (after a statistics run, see below) an estimated file size.

$statistics mpgrad

statistics run (estimation of disc space needed) for the adjustment of the file sizes will be performed.