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Merged
evaleev merged 2 commits into from
Jan 10, 2026
Merged

erfx_coulomb #383

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1be3aca
erfx_coulomb: overdue fixup of BOOST_PP_NBODY_OPERATOR_LIST
evaleev Jan 10, 2026
f2ebe0f
Revert "[python] more elaborate enum SHGShellOrdering values"
evaleev Jan 10, 2026
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41 changes: 23 additions & 18 deletions include/libint2/engine.impl.h
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Original file line number Diff line number Diff line change
Expand Up @@ -70,24 +70,29 @@ typename std::remove_all_extents<T>::type* to_ptr1(T (&a)[N]) {
/// These MUST appear in the same order as in Operator.
/// You must also update BOOST_PP_NBODY_OPERATOR_LAST_ONEBODY_INDEX when you add
/// one-body ints
#define BOOST_PP_NBODY_OPERATOR_LIST \
(overlap, \
(kinetic, \
(elecpot, \
(elecpot, \
(elecpot, \
(1emultipole, \
(2emultipole, \
(3emultipole, \
(sphemultipole, \
(opVop, \
(eri, \
(eri, \
(eri, \
(eri, \
(eri, \
(eri, \
(eri, (eri, (eri, (eri, BOOST_PP_NIL))))))))))))))))))))
#define BOOST_PP_NBODY_OPERATOR_LIST \
(overlap, /* overlap */ \
(kinetic, /* kinetic */ \
(elecpot, /* nuclear */ \
(elecpot, /* erf_nuclear */ \
(elecpot, /* erfc_nuclear */ \
(1emultipole, /* emultipole1 */ \
(2emultipole, /* emultipole2 */ \
(3emultipole, /* emultipole3 */ \
(sphemultipole, /* sphemultipole */ \
(opVop, /* opVop */ \
(eri, /* delta */ \
(eri, /* coulomb */ \
(eri, /* cgtg */ \
(eri, /* cgtg_x_coulomb */ \
(eri, /* delcgtg2 */ \
(eri, /* r12 */ \
(eri, /* erf_coulomb */ \
(eri, /* erfc_coulomb */ \
(eri, /* erfx_coulomb */ \
(eri, /* stg */ \
(eri, /* yukawa */ \
BOOST_PP_NIL)))))))))))))))))))))

#define BOOST_PP_NBODY_OPERATOR_INDEX_TUPLE \
BOOST_PP_MAKE_TUPLE(BOOST_PP_LIST_SIZE(BOOST_PP_NBODY_OPERATOR_LIST))
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6 changes: 3 additions & 3 deletions python/src/libint2/libint2.cc
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Expand Up @@ -138,9 +138,9 @@ std::vector<double> coeffs_normalized(const Shell &s) {

PYBIND11_MODULE(libint2, m) {
py::enum_<SHGShellOrdering>(m, "SHGShellOrdering")
.value("SHGShellOrdering_Standard", libint2::SHGShellOrdering_Standard)
.value("SHGShellOrdering_Gaussian", libint2::SHGShellOrdering_Gaussian)
.value("SHGShellOrdering_MOLDEN", libint2::SHGShellOrdering_Gaussian);
.value("Standard", libint2::SHGShellOrdering_Standard)
.value("Gaussian", libint2::SHGShellOrdering_Gaussian)
.value("MOLDEN", libint2::SHGShellOrdering_Gaussian);

libint2::initialize();

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