evaleev / libint

Libint: high-performance library for computing Gaussian integrals in quantum mechanics
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new primitive screening methods #232

Closed evaleev closed 2 years ago

evaleev commented 2 years ago

standard screening method can significantly overestimate precision of L!=0 integrals (by several orders of magnitude). new "conservative" method overestimates it by much smaller amount. For specific operator type it is also possible to use schwarz bounds to guarantee precision.