Add N-center overlap integrals #224
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Adds support for computing overlap integrals of arbitrarily many Gaussian basis functions.
The main addition is
n_center_overlap_integral(basis, n, ...)which generalizes the existing 2-center overlap to arbitrary N. It uses Obara-Saika recursion with memoization for the angular momentum build-up, and includes screening based on the K factor from the Gaussian product theorem.Usage:
I've added a regression test to ensure that the N=2 case matches the existing
overlap_integral()exactly. All 11 new tests pass and existing tests are unaffected.The implementation follows the patterns in
overlap.pyand should serve as the foundation for intracule/extracule functionality mentioned in the issue.Checklist
Type of Changes
Related
Closes #220