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

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

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d2a25e5
feat: add C shell loop for 2-electron ERI
Jun 24, 2026
5ba1d00
refactor: rename macros to DEFINE_INT1E_ARRAY_FN and DEFINE_INT1E_SHE…
Jun 26, 2026
8bd6884
fix: fill ERI in physicist notation in C
Jun 26, 2026
f134d26
feat: add C shell-loop binding for point_charge integral
Jun 26, 2026
bdd1bba
feat: add C shell-loop bindings for moment integrals
Jun 26, 2026
4721ca4
feat: update momentum() to return full 3-component complex array
Jun 26, 2026
faeb982
docs: update momentum() docstring with notes
Jun 27, 2026
7a21c04
test: add C shell-loop tests for 1e integrals & 2e integrals bindings…
Jul 2, 2026
185b4ff
refactor: dynamic buf allocation + rename shellloop to array
Jul 5, 2026
94e557a
feat: add optimizer support
Jul 5, 2026
dfeba6e
feat: add optimizer support using CINTall_1e_optimizer and cint2e_sph…
Jul 5, 2026
2613bea
perf: recorrect optimizer support via token pasting — 49x speedup
Jul 6, 2026
2e8ca5f
fix: restore optimizer line after benchmark testing
Jul 6, 2026
f8adede
feat: add C-loop bindings for ipkin, ipnuc, iprinv gradient integrals
Jul 7, 2026
96a2af7
test: add C shell-loop tests for gradient integrals (ipkin, ipnuc, ip…
Jul 8, 2026
d9fe300
feat: add GIAO/magnetic integral bindings (ia01p, ircxp, igkin, igovl…
Jul 8, 2026
982db18
test: add GIAO/magnetic integral tests (ia01p, ircxp, igkin, igovlp, …
Jul 8, 2026
acad549
commented: to remove unused import
Jul 8, 2026
ac750c1
style: apply clang-format, black, pycodestyle, pydocstyle formatting
Jul 8, 2026
df2d6c9
add transform support to overlap() C-loop function
Jul 11, 2026
b138d29
add transform support to kinetic_energy() C-loop function
Jul 11, 2026
96137a2
add transform support to nuclear_attraction() C-loop function
Jul 11, 2026
c285d21
add inv_origin and transform support to rinv() C-loop function
Jul 11, 2026
017901c
add notation and transform support to electron_repulsion() C-loop fun…
Jul 11, 2026
aed3f48
add transform support to dipole, quadrupole, octupole C-loop functions
Jul 12, 2026
436f5a9
add transform and inv_origin support to gradient_kinetic, gradient_nu…
Jul 12, 2026
40364f7
add transform, origin, inv_origin support to all 17 C-loop wrapper fu…
Jul 13, 2026
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1 change: 1 addition & 0 deletions CMakeLists.txt
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Expand Up @@ -56,6 +56,7 @@ set_target_properties(gbasis_ext PROPERTIES

# Expose Python and NumPy include directories to C extension module.
target_include_directories(gbasis_ext PRIVATE
${cint_SOURCE_DIR}/include
${Python_INCLUDE_DIRS} ${Python_NumPy_INCLUDE_DIRS})

# Link C extension module with libcint/qcint.
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