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Relativistic 2e integrals #399

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9e91fb7
Set-up preprocessor macro for defining RKB ERIs
kshitij-05 Feb 5, 2026
7941816
Can generate code for `(LL|SS)` type integral, i.e., `(μ ν | (σ.p)κ (…
kshitij-05 Feb 7, 2026
05e9ff5
bugfix: added the missing `make_descr<Coulombσpσp_Descr>`
kshitij-05 Feb 9, 2026
f3274a9
`Engine` can initialize for coulomb_opop operator
kshitij-05 Feb 10, 2026
2bf62f6
use and invoke correct `buildfnptr`s if engine is initialized with`Op…
kshitij-05 Feb 11, 2026
b6c376b
Apply @loriab 's review suggestions
kshitij-05 Feb 11, 2026
0aa7b83
Added unittest for `Operator::coulomb_opop` and fixed logic errors in…
kshitij-05 Feb 14, 2026
62142d9
bugfix: revert incorrect braket swapping criteria for `Operator::coul…
kshitij-05 Feb 14, 2026
b2b79ab
generate code for missing contracted kernels for `deriv(>0)-eri` + cl…
kshitij-05 Feb 18, 2026
d4247b0
reverted allowing contracted shells for Coulombσpσp and use additiona…
kshitij-05 Feb 20, 2026
054b8eb
can generate code for all small component RKB ERIs i.e.,`(SS|SS)`
kshitij-05 Feb 21, 2026
60e2117
Can evaluate `(SS|SS)` integrals. Only for `STANDARD` shell quartet f…
kshitij-05 Mar 1, 2026
509cb00
Merge master. Resolves conflicts in `build_libint.cc` and `CMakelists…
kshitij-05 Mar 1, 2026
e29428a
cleanup: Remove debugging statements from `RKB Coulomb integrals` tes…
kshitij-05 Mar 9, 2026
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163 changes: 87 additions & 76 deletions CMakeLists.txt
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5 changes: 4 additions & 1 deletion cmake/modules/int_am.cmake
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Original file line number Diff line number Diff line change
Expand Up @@ -357,6 +357,7 @@ endmacro()

process_integrals_class(ONEBODY)
process_integrals_class(ERI)
process_integrals_class(RKB_ERI)
process_integrals_class(ERI3)
process_integrals_class(ERI2)
# unlike above, these classes (1) don't do AM_LIST and (2) require value in config.h if enabled
Expand Down Expand Up @@ -396,7 +397,7 @@ list(REVERSE _amlist)
list(APPEND Libint2_ERI_COMPONENTS "${_amlist}")
message(VERBOSE "setting components ${_amlist}")

foreach(_cls ONEBODY;ERI;ERI3;ERI2;G12;G12DKH)
foreach(_cls ONEBODY;ERI;RKB_ERI;ERI3;ERI2;G12;G12DKH)
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@loriab loriab Feb 9, 2026

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there's a slight disadv to the underscore if ppl are splitting the integral codes (e.g., rkb_eri_ffff_d1) on underscore, but I think RKB_ERI is fine.

if((_cls STREQUAL G12) OR (_cls STREQUAL G12DKH))
add_feature_info(
"integral class ${_cls}"
Expand Down Expand Up @@ -433,6 +434,8 @@ foreach(_cls ONEBODY;ERI;ERI3;ERI2;G12;G12DKH)
list(APPEND _amlist "onebody_${_am${_l}}${_am${_l}}_d${_d}")
elseif (_cls STREQUAL "G12")
list(APPEND _amlist "g12_${_am${_l}}${_am${_l}}${_am${_l}}${_am${_l}}_d${_d}")
elseif (_cls STREQUAL "RKB_ERI")
list(APPEND _amlist "rkb_eri_${_am${_l}}${_am${_l}}${_am${_l}}${_am${_l}}_d${_d}")
endif()
endforeach()
if (_cls STREQUAL "ERI3")
Expand Down
276 changes: 266 additions & 10 deletions export/tests/unit/test-2body.cc
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Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
/*
* Copyright (C) 2004-2024 Edward F. Valeev
* Copyright (C) 2004-2026 Edward F. Valeev
*
* This file is part of Libint library.
*
Expand Down Expand Up @@ -344,6 +344,262 @@ TEST_CASE("eri geometric derivatives", "[engine][2-body]") {
}
}

TEST_CASE("RKB Coulomb integrals", "[engine][2-body]") {
std::vector<Shell> obs{// pseudorandom s
Shell{{1.0}, {{0, false, {1.0}}}, {{0.0, 0.0, 0.0}}},
// pseudorandom p
Shell{{2.0}, {{1, false, {1.0}}}, {{1.0, 1.0, 1.0}}}};

const auto max_nprim = libint2::max_nprim(obs);
const auto max_l = libint2::max_l(obs);
typedef std::array<unsigned int, 12> der_idx;

// e.g. d_xx maps the derivative index of derivative w.r.t x
// coord of ket1 and x coord of ket2 in Chemist notation.
// deriv indices for (LL|SS)
der_idx d_xx = {0, 0, 0, 0, 0, 0, 1, 0, 0, 1, 0, 0};
der_idx d_yy = {0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 1, 0};
der_idx d_zz = {0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 1};
der_idx d_yz = {0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1};
der_idx d_zy = {0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 1, 0};
der_idx d_zx = {0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0};
der_idx d_xz = {0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 1};
der_idx d_xy = {0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0};
der_idx d_yx = {0, 0, 0, 0, 0, 0, 0, 1, 0, 1, 0, 0};

// deriv indices for (SS|SS)
// 0th component
der_idx xxxx = {1, 0, 0, 1, 0, 0, 1, 0, 0, 1, 0, 0};
der_idx yyxx = {0, 1, 0, 0, 1, 0, 1, 0, 0, 1, 0, 0};
der_idx zzxx = {0, 0, 1, 0, 0, 1, 1, 0, 0, 1, 0, 0};
der_idx yxyx = {0, 1, 0, 1, 0, 0, 0, 1, 0, 1, 0, 0};
der_idx xyyx = {1, 0, 0, 0, 1, 0, 0, 1, 0, 1, 0, 0};
der_idx yxxy = {0, 1, 0, 1, 0, 0, 1, 0, 0, 0, 1, 0};
der_idx xyxy = {1, 0, 0, 0, 1, 0, 1, 0, 0, 0, 1, 0};
der_idx xxyy = {1, 0, 0, 1, 0, 0, 0, 1, 0, 0, 1, 0};
der_idx yyyy = {0, 1, 0, 0, 1, 0, 0, 1, 0, 0, 1, 0};
der_idx zzyy = {0, 0, 1, 0, 0, 1, 0, 1, 0, 0, 1, 0};
der_idx xxzz = {1, 0, 0, 1, 0, 0, 0, 0, 1, 0, 0, 1};
der_idx yyzz = {0, 1, 0, 0, 1, 0, 0, 0, 1, 0, 0, 1};
der_idx zzzz = {0, 0, 1, 0, 0, 1, 0, 0, 1, 0, 0, 1};

// x-component
der_idx zxzx = {0, 0, 1, 1, 0, 0, 0, 0, 1, 1, 0, 0};
der_idx xzzx = {1, 0, 0, 0, 0, 1, 0, 0, 1, 1, 0, 0};
der_idx zyzy = {0, 0, 1, 0, 1, 0, 0, 0, 1, 0, 1, 0};
der_idx yzzy = {0, 1, 0, 0, 0, 1, 0, 0, 1, 0, 1, 0};
der_idx zxxz = {0, 0, 1, 1, 0, 0, 1, 0, 0, 0, 0, 1};
der_idx xzxz = {1, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 1};
der_idx zyyz = {0, 0, 1, 0, 1, 0, 0, 1, 0, 0, 0, 1};
der_idx yzyz = {0, 1, 0, 0, 0, 1, 0, 1, 0, 0, 0, 1};

// y-component
der_idx zyzx = {0, 0, 1, 0, 1, 0, 0, 0, 1, 1, 0, 0};
der_idx yzzx = {0, 1, 0, 0, 0, 1, 0, 0, 1, 1, 0, 0};
der_idx zxzy = {0, 0, 1, 1, 0, 0, 0, 0, 1, 0, 1, 0};
der_idx xzzy = {1, 0, 0, 0, 0, 1, 0, 0, 1, 0, 1, 0};
der_idx zyxz = {0, 0, 1, 0, 1, 0, 1, 0, 0, 0, 0, 1};
der_idx yzxz = {0, 1, 0, 0, 0, 1, 1, 0, 0, 0, 0, 1};
der_idx zxyz = {0, 0, 1, 1, 0, 0, 0, 1, 0, 0, 0, 1};
der_idx xzyz = {1, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0, 1};

// z-component
der_idx yxxx = {0, 1, 0, 1, 0, 0, 1, 0, 0, 1, 0, 0};
der_idx xyxx = {1, 0, 0, 0, 1, 0, 1, 0, 0, 1, 0, 0};
der_idx xxyx = {1, 0, 0, 1, 0, 0, 0, 1, 0, 1, 0, 0};
der_idx yyyx = {0, 1, 0, 0, 1, 0, 0, 1, 0, 1, 0, 0};
der_idx zzyx = {0, 0, 1, 0, 0, 1, 0, 1, 0, 1, 0, 0};
der_idx xxxy = {1, 0, 0, 1, 0, 0, 1, 0, 0, 0, 1, 0};
der_idx yyxy = {0, 1, 0, 0, 1, 0, 1, 0, 0, 0, 1, 0};
der_idx zzxy = {0, 0, 1, 0, 0, 1, 1, 0, 0, 0, 1, 0};
der_idx yxyy = {0, 1, 0, 1, 0, 0, 0, 1, 0, 0, 1, 0};
der_idx xyyy = {1, 0, 0, 0, 1, 0, 0, 1, 0, 0, 1, 0};
der_idx yxzz = {0, 1, 0, 1, 0, 0, 0, 0, 1, 0, 0, 1};
der_idx xyzz = {1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 1};

SECTION("Coulombσpσp and σpσpCoulombσpσp") {
Engine engine_llss, engine_ssss;
try {
engine_llss = Engine(Operator::coulomb_opop, max_nprim, max_l, 0);
engine_ssss = Engine(Operator::opop_coulomb_opop, max_nprim, max_l, 0);
// TODO: need another unit test for derivatives of RKB ERIs
} catch (
Engine::lmax_exceeded &) { // skip the test if lmax exceeded or libint2
// not configured with RKB support
return;
}

const auto nshell = obs.size();
for (int s0 = 0; s0 != nshell; ++s0) {
for (int s1 = 0; s1 != nshell; ++s1) {
for (int s2 = 0; s2 != nshell; ++s2) {
for (int s3 = 0; s3 != nshell; ++s3) {
const auto &results_llss =
engine_llss.compute(obs[s0], obs[s1], obs[s2], obs[s3]);
const auto &results_ssss =
engine_ssss.compute(obs[s0], obs[s1], obs[s2], obs[s3]);
assert(results_llss.size() ==
4); // we get 4 buffers for each quaternion component

LIBINT2_REF_REALTYPE Aref[3];
for (int i = 0; i < 3; ++i) Aref[i] = obs[s0].O[i];
LIBINT2_REF_REALTYPE Bref[3];
for (int i = 0; i < 3; ++i) Bref[i] = obs[s1].O[i];
LIBINT2_REF_REALTYPE Cref[3];
for (int i = 0; i < 3; ++i) Cref[i] = obs[s2].O[i];
LIBINT2_REF_REALTYPE Dref[3];
for (int i = 0; i < 3; ++i) Dref[i] = obs[s3].O[i];

int ijkl = 0;

int l0, m0, n0;
FOR_CART(l0, m0, n0, obs[s0].contr[0].l)

int l1, m1, n1;
FOR_CART(l1, m1, n1, obs[s1].contr[0].l)

int l2, m2, n2;
FOR_CART(l2, m2, n2, obs[s2].contr[0].l)

int l3, m3, n3;
FOR_CART(l3, m3, n3, obs[s3].contr[0].l)

std::array<LIBINT2_REF_REALTYPE, 4> ref_coulomb_opop{0.0, 0.0, 0.0,
0.0};
std::array<LIBINT2_REF_REALTYPE, 4> ref_opop_coulomb_opop{0.0, 0.0,
0.0, 0.0};
uint p0123 = 0;
for (uint p0 = 0; p0 < obs[s0].nprim(); p0++) {
for (uint p1 = 0; p1 < obs[s1].nprim(); p1++) {
for (uint p2 = 0; p2 < obs[s2].nprim(); p2++) {
for (uint p3 = 0; p3 < obs[s3].nprim(); p3++, p0123++) {
const LIBINT2_REF_REALTYPE alpha0 = obs[s0].alpha[p0];
const LIBINT2_REF_REALTYPE alpha1 = obs[s1].alpha[p1];
const LIBINT2_REF_REALTYPE alpha2 = obs[s2].alpha[p2];
const LIBINT2_REF_REALTYPE alpha3 = obs[s3].alpha[p3];

const LIBINT2_REF_REALTYPE c0 = obs[s0].contr[0].coeff[p0];
const LIBINT2_REF_REALTYPE c1 = obs[s1].contr[0].coeff[p1];
const LIBINT2_REF_REALTYPE c2 = obs[s2].contr[0].coeff[p2];
const LIBINT2_REF_REALTYPE c3 = obs[s3].contr[0].coeff[p3];
const LIBINT2_REF_REALTYPE c0123 = c0 * c1 * c2 * c3;

auto eri_drrrr = [&](der_idx d_rrrr) {
return eri(d_rrrr.data(), l0, m0, n0, alpha0, Aref, l1,
m1, n1, alpha1, Bref, l2, m2, n2, alpha2, Cref,
l3, m3, n3, alpha3, Dref, 0);
};

// (LL|SS)
ref_coulomb_opop[0] +=
c0123 *
(eri_drrrr(d_xx) + eri_drrrr(d_yy) + eri_drrrr(d_zz));
ref_coulomb_opop[1] +=
c0123 * (eri_drrrr(d_yz) - eri_drrrr(d_zy));
ref_coulomb_opop[2] +=
c0123 * (eri_drrrr(d_zx) - eri_drrrr(d_xz));
ref_coulomb_opop[3] +=
c0123 * (eri_drrrr(d_xy) - eri_drrrr(d_yx));

// (SS|SS)
ref_opop_coulomb_opop[0] +=
c0123 *
(eri_drrrr(xxxx) + eri_drrrr(yyxx) + eri_drrrr(zzxx) -
eri_drrrr(yxyx) + eri_drrrr(xyyx) + eri_drrrr(yxxy) -
eri_drrrr(xyxy) + eri_drrrr(xxyy) + eri_drrrr(yyyy) +
eri_drrrr(zzyy) + eri_drrrr(xxzz) + eri_drrrr(yyzz) +
eri_drrrr(zzzz));
ref_opop_coulomb_opop[1] +=
c0123 *
(eri_drrrr(zxzx) - eri_drrrr(xzzx) - eri_drrrr(zyzy) +
eri_drrrr(yzzy) - eri_drrrr(zxxz) + eri_drrrr(xzxz) +
eri_drrrr(zyyz) - eri_drrrr(yzyz));
ref_opop_coulomb_opop[2] +=
c0123 *
(-eri_drrrr(zyzx) + eri_drrrr(yzzx) - eri_drrrr(zxzy) +
eri_drrrr(xzzy) + eri_drrrr(zyxz) - eri_drrrr(yzxz) +
eri_drrrr(zxyz) - eri_drrrr(xzyz));
ref_opop_coulomb_opop[3] +=
c0123 *
(-eri_drrrr(yxxx) + eri_drrrr(xyxx) - eri_drrrr(xxyx) -
eri_drrrr(yyyx) - eri_drrrr(zzyx) + eri_drrrr(xxxy) +
eri_drrrr(yyxy) + eri_drrrr(zzxy) - eri_drrrr(yxyy) +
eri_drrrr(xyyy) - eri_drrrr(yxzz) + eri_drrrr(xyzz));
}
}
}
}

const double ABSOLUTE_DEVIATION_THRESHOLD = 5.0E-14;
const double RELATIVE_DEVIATION_THRESHOLD =
1.0E-9; // For more detail on choice of these thresholds, see
// the comments in the TEST_CASE "eri geometric
// derivatives"

std::array<LIBINT2_REF_REALTYPE, 4> abs_errs_llss;
std::array<LIBINT2_REF_REALTYPE, 4> rel_abs_errs_llss;

std::array<LIBINT2_REF_REALTYPE, 4> abs_errs_ssss;
std::array<LIBINT2_REF_REALTYPE, 4> rel_abs_errs_ssss;

for (auto comp = 0; comp < 4; ++comp) {
abs_errs_llss[comp] =
abs(ref_coulomb_opop[comp] - results_llss[comp][ijkl]);
rel_abs_errs_llss[comp] =
abs(abs_errs_llss[comp] / ref_coulomb_opop[comp]);

abs_errs_ssss[comp] =
abs(ref_opop_coulomb_opop[comp] - results_ssss[comp][ijkl]);
rel_abs_errs_ssss[comp] =
abs(abs_errs_ssss[comp] / ref_opop_coulomb_opop[comp]);

bool llss_not_ok =
rel_abs_errs_llss[comp] > RELATIVE_DEVIATION_THRESHOLD &&
abs_errs_llss[comp] > ABSOLUTE_DEVIATION_THRESHOLD;

bool ssss_not_ok =
rel_abs_errs_ssss[comp] > RELATIVE_DEVIATION_THRESHOLD &&
abs_errs_ssss[comp] > ABSOLUTE_DEVIATION_THRESHOLD;

// no 3^n prefactor here since the intrinsic deriv order is 2
if (llss_not_ok) {
std::cout << "(l0 l1| l2 l3) = "
<< "(" << s0 << " " << s1 << " | " << s2 << " " << s3
<< ") "
<< "Elem " << ijkl << " comp= " << comp
<< " : ref = " << ref_coulomb_opop[comp]
<< " libint = " << results_llss[comp][ijkl]
<< " relabs_error = " << rel_abs_errs_llss[comp]
<< " abs_error = " << abs_errs_llss[comp]
<< std::endl;
}
if (ssss_not_ok) {
std::cout << "(l0 l1| l2 l3) = "
<< "(" << s0 << " " << s1 << " | " << s2 << " " << s3
<< ") "
<< "Elem " << ijkl << " comp= " << comp
<< " : ref = " << ref_opop_coulomb_opop[comp]
<< " libint = " << results_ssss[comp][ijkl]
<< " relabs_error = " << rel_abs_errs_ssss[comp]
<< " abs_error = " << abs_errs_ssss[comp]
<< std::endl;
}
REQUIRE(!llss_not_ok);
REQUIRE(!ssss_not_ok);
}

++ijkl;
END_FOR_CART
END_FOR_CART
END_FOR_CART
END_FOR_CART
}
}
}
}
}
}

TEST_CASE("Erfx_Coulomb integrals", "[engine][2-body]") {
// pseudorandom s shells
std::vector<Shell> obs{
Expand Down Expand Up @@ -374,12 +630,12 @@ TEST_CASE("Erfx_Coulomb integrals", "[engine][2-body]") {
REQUIRE(results[0] != nullptr);
switch (k) {
/* VALIDATION WOLFRAM CODE:
(* Integral of Coulomb kernel damped by (\[Lambda] Erf[\[Omega] r] + \
\[Sigma] Erfc[\[Omega] r]), over unit-normalized s functions, \
see Eq 52 in DOI 10.1039/b605188j *)
F0[T_] := If[T == 0, 1, Sqrt[\[Pi]/T]*Erf[Sqrt[T]]/2];
sN[a_] := ((2 a)/\[Pi])^(3/4);
VVeeErfx[\[Alpha]1_, A1_List, \[Alpha]2_, A2_List, \[Beta]1_,
(* Integral of Coulomb kernel damped by (\[Lambda] Erf[\[Omega] r] + \
\[Sigma] Erfc[\[Omega] r]), over unit-normalized s functions, \
see Eq 52 in DOI 10.1039/b605188j *)
F0[T_] := If[T == 0, 1, Sqrt[\[Pi]/T]*Erf[Sqrt[T]]/2];
sN[a_] := ((2 a)/\[Pi])^(3/4);
VVeeErfx[\[Alpha]1_, A1_List, \[Alpha]2_, A2_List, \[Beta]1_,
B1_List, \[Beta]2_, B2_List, \[Omega]_, \[Lambda]_, \[Sigma]_] :=
Module[{\[Gamma]1, \[Gamma]2, P1, P2, K1, K2, T, result, \[Rho]},
\[Gamma]1 = \[Alpha]1 + \[Beta]1;
Expand All @@ -397,13 +653,13 @@ VVeeErfx[\[Alpha]1_, A1_List, \[Alpha]2_, A2_List, \[Beta]1_,
T]) sN[\[Alpha]1] sN[\[Alpha]2] sN[\[Beta]1] sN[\[Beta]2];
Return[result];
];
Print[CForm[
Print[CForm[
N[VVeeErfx[1, {0, 0, 0}, 3, {2, 2, 2}, 2, {1, 1, 1}, 4, {3, 3, 3},
1.1, 1, 0], 20]]]
Print[CForm[
Print[CForm[
N[VVeeErfx[1, {0, 0, 0}, 3, {2, 2, 2}, 2, {1, 1, 1}, 4, {3, 3, 3},
1.1, 0, 1], 20]]]
Print[CForm[
Print[CForm[
N[VVeeErfx[1, {0, 0, 0}, 3, {2, 2, 2}, 2, {1, 1, 1}, 4, {3, 3, 3},
1.1, 2, 3], 20]]]
*/
Expand Down
17 changes: 9 additions & 8 deletions include/libint2.h
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Original file line number Diff line number Diff line change
Expand Up @@ -22,18 +22,19 @@
#define _libint2_header_

#define LIBINT_T_SS_EREP_SS(mValue) \
_aB_s___0__s___1___TwoPRep_s___0__s___1___Ab__up_##mValue
_aB_s____0__s____1___TwoPRep_s____0__s____1___Ab__up_##mValue
#define LIBINT_T_SS_Km1G12_SS(mValue) \
_aB_s___0__s___1___r12_minus_1_g12_s___0__s___1___Ab__up_##mValue
_aB_s____0__s____1___r12_minus_1_g12_s____0__s____1___Ab__up_##mValue
#define LIBINT_T_SS_K0G12_SS_0 \
_aB_s___0__s___1___r12_0_g12_s___0__s___1___Ab__up_0
_aB_s____0__s____1___r12_0_g12_s____0__s____1___Ab__up_0
#define LIBINT_T_SS_K2G12_SS_0 \
_aB_s___0__s___1___r12_2_g12_s___0__s___1___Ab__up_0
_aB_s____0__s____1___r12_2_g12_s____0__s____1___Ab__up_0
#define LIBINT_T_SS_K4G12_SS_0 \
_aB_s___0__s___1___r12_4_g12_s___0__s___1___Ab__up_0
#define LIBINT_T_S_OVERLAP_S _aB_s___0___Overlap_s___0___Ab__up_
#define LIBINT_T_S_KINETIC_S _aB_s___0___Kinetic_s___0___Ab__up_
#define LIBINT_T_S_ELECPOT_S(mValue) _aB_s___0___ElecPot_s___0___Ab__up_##mValue
_aB_s____0__s____1___r12_4_g12_s____0__s____1___Ab__up_0
#define LIBINT_T_S_OVERLAP_S _aB_s____0___Overlap_s____0___Ab__up_
#define LIBINT_T_S_KINETIC_S _aB_s____0___Kinetic_s____0___Ab__up_
#define LIBINT_T_S_ELECPOT_S(mValue) \
_aB_s____0___ElecPot_s____0___Ab__up_##mValue

#include <libint2/util/configuration.h>
#include <libint2/util/generated/libint2_params.h>
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19 changes: 19 additions & 0 deletions include/libint2/config.h.cmake.in
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Expand Up @@ -71,6 +71,13 @@
#undef LIBINT_INCLUDE_ERI
#endif

/* Support ERI derivatives up to this order */
#define LIBINT_INCLUDE_RKB_ERI @LIBINT_INCLUDE_RKB_ERI@
#if @LIBINT_INCLUDE_RKB_ERI@ == -1
#undef LIBINT_INCLUDE_RKB_ERI
#endif


/* Support 3-center ERI derivatives up to this order */
#define LIBINT_INCLUDE_ERI3 @LIBINT_INCLUDE_ERI3@
#if @LIBINT_INCLUDE_ERI3@ == -1
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/* Max optimized AM for ERI and its derivatives */
#cmakedefine LIBINT_ERI_OPT_AM_LIST "@LIBINT_ERI_OPT_AM_LIST@"

/* Max AM for RKB_ERI (same for all derivatives; if not defined see LIBINT_RKB_ERI_MAX_AM_LIST) */
#cmakedefine LIBINT_RKB_ERI_MAX_AM @LIBINT_RKB_ERI_MAX_AM@

/* Max AM for RKB_ERI and its derivatives */
#cmakedefine LIBINT_RKB_ERI_MAX_AM_LIST "@LIBINT_RKB_ERI_MAX_AM_LIST@"

/* Max optimized AM for ERI (same for all derivatives; if not defined see LIBINT_RKB_ERI_OPT_AM_LIST) */
#cmakedefine LIBINT_RKB_ERI_OPT_AM @LIBINT_RKB_ERI_OPT_AM@

/* Max optimized AM for ERI and its derivatives */
#cmakedefine LIBINT_RKB_ERI_OPT_AM_LIST "@LIBINT_RKB_ERI_OPT_AM_LIST@"

/* Max AM for 3-center ERI (same for all derivatives; if not defined see LIBINT_ERI3_MAX_AM_LIST) */
#cmakedefine LIBINT_ERI3_MAX_AM @LIBINT_ERI3_MAX_AM@

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