opVop with erf-attenuated V?

[brianz98]

Hi all,

Is it currently possible to compute the opVop integrals with erf-attenuated V as in erf_nuclear? This would enable computing the small component nuclear attraction integrals for Gaussian nuclear charge distributions.

Thanks in advance!

[kshitij-05]

Will be addressed in #399

[kshitij-05]

We had a change of plans. This issue is now addressed in #408. Follow the same pattern as:

libint/export/tests/unit/test-1body.cc

Line 341 in 02b4274

Engine q_engine(Operator::q_gau, std::max(obs.max_nprim(), gau_max_nprim),

, except initialize engine with operator Operator::op_q_gau_op as shown here:

libint/export/tests/unit/test-1body.cc

Line 569 in 02b4274

Engine q_engine(Operator::op_q_gau_op,