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Implement center derivatives for σpVσp.
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@JonathonMisiewicz
JonathonMisiewicz committed Nov 17, 2023
1 parent 07249c6 commit 12c304b
Showing 1 changed file with 4 additions and 2 deletions.
6 changes: 4 additions & 2 deletions src/bin/libint/strategy.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -315,8 +315,10 @@ namespace libint2 {
};
template <> struct MasterStrategy<σpVσp_1_1_int> {
typedef boost::mpl::list<
CR_1_σpVσp_1_int
> value;
CR_1_σpVσp_1_int,
CR_DerivGauss<σpVσp_1_1_int,0,InBra>,
CR_DerivGauss<σpVσp_1_1_int,0,InKet>
> value;
};
template <> struct MasterStrategy<Kinetic_1_1_sh> {
typedef boost::mpl::list<
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2 comments on commit 12c304b

@evaleev
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Note that since CR_1_σpVσp_1_int can work with integrals over derivative AOs there is no absolute need to try CR_DerivGauss ...

@JonathonMisiewicz
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I can tell that I'm still not getting something. Is CR_1_σpVσp_1_int supposed to be just one recurrence relation, or several? The more "garden variety" integrals don't seem to have an analogue of this function but instead have different strategies for gaussian derivatives and for the AM. I can look over the r12 integrals that do have a special CR_* and use that as a template, if that's what you have in mind.

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