Performance improvement for compute_enpt2 and add_hci #113
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Some work can be avoided when searching for determinants in the compute_enpt2 and add_hci routines.
Rewrite the criterion
as
The value of the Hamiltonian matrix element is independent of what happens with, e.g.,
excite_det- so sometimes work can be skipped.The performance improvement is system-dependent, but here is an example for water/cc-pVDZ.
Timings are in seconds, single thread. The benefit is most substantial when the majority of the determinants are rejected; when most determinants are accepted, there is almost no benefit.