Direct evaluation of SAP integrals#408

Merged

evaleev merged 18 commits intomasterfrom

kshitij/feature/trivial_sap

Mar 19, 2026

Commits on Mar 16, 2026

Can directly compute Superposition of atomic potential integrals by modifying the nuclear core intgrals.
kshitij-05
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Unit test for direct SAP
kshitij-05
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Revert SAP basis sets back to their BSE definition
kshitij-05
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Added an option to `BasisSet` constructor to bypass coefficients renorm.
kshitij-05
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Docs cleanup for SAP changes
kshitij-05
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`hartree-fock++` can use SAP guess and added an `argv` for user to be able to switch between SAP and SOAD guess
kshitij-05
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Introduced new container `SAPAtomData` for SAP definition
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Store Z unique SAP definitions
kshitij-05
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Changed data structure for SAP definition. Now stored as vector of `SAPPrimitive`
kshitij-05
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Commits on Mar 17, 2026

Commits on Mar 18, 2026