Direct Γ(ab,cd) evaluation in post-CC gradient calculations.


Two intermediates in VDENS require contractions of four-virtual Γ elements:

I(ia) += Γ(ab,cd)*<ib||cd>
I(ab) += Γ(ae,cd)*<be||cd>

Also, for UHF, evaluating the S2 expectation value requires Γ(ab,cd).

<α+|S2|β> = SAMP(pq)*D(pq) + SAMP(pqrs)*D(pqrs)

Instead of storing Γ(ab,cd) a direct algorithm is used to evaluate a number of distributions of Γ(ab,cd) and use them immediately.

Γ(ab,cd) = τ(ij,ab)*λ(cd,ij)


Results:

HF/AUG-CC-PVTZ/C2v on crisp

Γ(abcd) stored Γ(abcd) direct
Wallclock time 30.04 s 52.96 s
System time 6.43 s 3.04 s
GAMLAM size 72,613,888 B 7,340,032 B


H2/AUG-CC-PVQZ/D2h on crisp

Γ(abcd) stored Γ(abcd) direct
Wallclock time 76.60 s 29.03 s
System time 12.70 s 4.71 s
GAMLAM size 146,800,640 B 1,572,864 B