All lists containing redundant spin permutations
are not stored and instead reevaluated on the fly
with SST002, SST003 and SSTRNG calls.
Benchmarks:
Cl2/CC-PVTZ/D2h on crisp
Cl2/CC-PVTZ/C1 on castor
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%
total size reduced by 9%
cpu time increased by 4%
total WC time reduced by 3%
GETLST and GETALL calls to redundant lists are replaced
by GETLST_NR and
GETALL_NR.
Only nonredundant
lists storedAll 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
Only nonredundant
lists storedAll 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
MOABCD size increased by 16% (additional tau lists)
MOINTS size reduced by 16%
io time reduced by 32 %