PR-8: Feat- Bind gradient and GIAO/magnetic integrals + cleanup - #256

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San1357 wants to merge 27 commits into

theochem:san1357-devfrom

San1357:pr-8/bind-all-libcint

Commits on Jun 26, 2026

feat: add C shell loop for 2-electron ERI

Aayush Gupta
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Aayush Gupta
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refactor: rename macros to DEFINE_INT1E_ARRAY_FN and DEFINE_INT1E_SHELLLOOP_FN

Aayush Gupta
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Aayush Gupta
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fix: fill ERI in physicist notation in C

Aayush Gupta
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Aayush Gupta
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feat: add C shell-loop binding for point_charge integral

Aayush Gupta
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Aayush Gupta
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feat: add C shell-loop bindings for moment integrals

Aayush Gupta
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Aayush Gupta
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feat: update momentum() to return full 3-component complex array

Aayush Gupta
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Aayush Gupta
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Commits on Jun 27, 2026

docs: update momentum() docstring with notes

Aayush Gupta
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Aayush Gupta
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Commits on Jul 2, 2026

test: add C shell-loop tests for 1e integrals & 2e integrals bindings in (PR-5 &PR-6)

Aayush Gupta
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Aayush Gupta
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Commits on Jul 5, 2026

refactor: dynamic buf allocation + rename shellloop to array

Aayush Gupta
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Aayush Gupta
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feat: add optimizer support

Aayush Gupta
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feat: add optimizer support using CINTall_1e_optimizer and cint2e_sph_optimizer

Aayush Gupta
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Aayush Gupta
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Commits on Jul 6, 2026

perf: recorrect optimizer support via token pasting — 49x speedup

Aayush Gupta
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Aayush Gupta
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fix: restore optimizer line after benchmark testing

Aayush Gupta
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Aayush Gupta
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Commits on Jul 7, 2026

feat: add C-loop bindings for ipkin, ipnuc, iprinv gradient integrals

Aayush Gupta
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Aayush Gupta
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Commits on Jul 8, 2026

test: add C shell-loop tests for gradient integrals (ipkin, ipnuc, iprinv)

Aayush Gupta
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Aayush Gupta
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feat: add GIAO/magnetic integral bindings (ia01p, ircxp, igkin, igovlp, ignuc)

Aayush Gupta
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Aayush Gupta
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test: add GIAO/magnetic integral tests (ia01p, ircxp, igkin, igovlp, ignuc)

Aayush Gupta
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Aayush Gupta
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commented: to remove unused import

Aayush Gupta
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Aayush Gupta
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style: apply clang-format, black, pycodestyle, pydocstyle formatting

Aayush Gupta
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Aayush Gupta
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Commits on Jul 11, 2026

add transform support to overlap() C-loop function

Aayush Gupta
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Aayush Gupta
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add transform support to kinetic_energy() C-loop function

Aayush Gupta
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Aayush Gupta
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add transform support to nuclear_attraction() C-loop function

Aayush Gupta
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Aayush Gupta
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add inv_origin and transform support to rinv() C-loop function

Aayush Gupta
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Aayush Gupta
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add notation and transform support to electron_repulsion() C-loop function

Aayush Gupta
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Aayush Gupta
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Commits on Jul 12, 2026

add transform support to dipole, quadrupole, octupole C-loop functions

Aayush Gupta
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Aayush Gupta
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add transform and inv_origin support to gradient_kinetic, gradient_nuclear, gradient_rinv

Aayush Gupta
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Aayush Gupta
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Commits on Jul 13, 2026

add transform, origin, inv_origin support to all 17 C-loop wrapper functions

Aayush Gupta
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Aayush Gupta
committed