Non-redundant T/Λ list processing in ACESII


All lists containing redundant spin permutations are not stored and instead reevaluated on the fly with SST002, SST003 and SSTRNG calls.
GETLST and GETALL calls to redundant lists are replaced by GETLST_NR and GETALL_NR.

Benchmarks:

Cl2/CC-PVTZ/D2h on crisp

Only nonredundant
lists stored
All lists stored
Wallclock time 438.2 s 449.9 s
System time 42.2 s 47.1 s
GAMLAM size 24,358 kB 27,696 kB
MOINTS size 35,424 kB 42,144 kB
MOABCD size 16,272 B 13,960 B


Cl2/CC-PVTZ/C1 on castor

Only nonredundant
lists stored
All lists stored
Wallclock time 1466.5 s 1502.7 s
System time 102.3 s 151.4 s
GAMLAM size 186,432 kB 211,408 kB
MOINTS size 266,336 kB 108,272 kB
MOABCD size 125,248 B 108,272 B

SUMMARY:

best case scenario: same number of occ and virt orbitals -> largest <ij||ab> ratio.

CL2/CC-PVTZ 78 basis fns, 34 electrons.

GAMLAM size reduced by 12%
MOABCD size increased by 16% (additional tau lists)
MOINTS size reduced by 16%

total size reduced by 9%

cpu time increased by 4%
io time reduced by 32 %

total WC time reduced by 3%