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#include "catch.hpp"
#include "fixture.h"
#include <libint2/cgshell_ordering.h>
#include <libint2/shgshell_ordering.h>
TEST_CASE_METHOD(libint2::unit::DefaultFixture, "solid harmonics", "[engine]") {
std::vector<Shell> obs{
Shell{{1.0, 3.0}, {{1, true, {1.0, 0.3}}}, {{0.0, 0.0, 0.0}}},
Shell{{1.0, 3.0},
{{1, false, {1.0, 0.3}}},
{{0.0, 0.0, 0.0}}}, // same as 0, but Cartesian
Shell{{2.0, 5.0}, {{2, true, {1.0, 0.2}}}, {{1.0, 1.0, 1.0}}}};
// test that integrals with p solid harmonics are correctly computed
// N.B. since by default BasisSet makes p's cartesian this is rarely (if at all) tested in production
SECTION("solid harmonic p") {
#if defined(LIBINT2_SUPPORT_ONEBODY)
const auto lmax = std::min(2, LIBINT2_MAX_AM_elecpot);
if (lmax >= 2) {
auto engine = Engine(Operator::nuclear, 2, lmax);
engine.set_params(make_point_charges(atoms));
engine.compute(obs[0], obs[2]);
auto ints02 = engine.results()[0];
std::vector<double> PD_ints(ints02, ints02 + 15);
engine.compute(obs[1], obs[2]);
auto ints12 = engine.results()[0];
std::vector<double> pD_ints(ints12, ints12 + 15);
int ix, iy, iz;
int xyz = 0;
FOR_CART(ix, iy, iz, 1)
int lm;
if (ix == 1) {
lm = libint2::INT_SOLIDHARMINDEX(1, 1);
} else if (iy == 1) {
lm = libint2::INT_SOLIDHARMINDEX(1, -1);
} else if (iz == 1) {
lm = libint2::INT_SOLIDHARMINDEX(1, 0);
}
for (int f2 = 0; f2 != 5; ++f2) {
auto cart_f1f2 = xyz * 5 + f2;
auto sph_f1f2 = lm * 5 + f2;
REQUIRE(PD_ints[sph_f1f2] == Approx(pD_ints[cart_f1f2]));
}
++xyz;
END_FOR_CART
}
#endif // LIBINT2_SUPPORT_ONEBODY
} // SECTION("solid harmonic p")
}
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