From 583e5ca9af0c92a73fc933efc40c51a0c598f938 Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Sat, 29 Aug 2026 18:23:54 +0300 Subject: [PATCH 1/2] Diagnose invalid angular grid sizes instead of returning zeros The generate() dispatch for all four S2 quadrature families was a chain of if/else-if with no terminal else. Requesting a point count that is not tabulated left the value-initialised containers untouched, so the caller received a grid whose weights were all zero and which therefore integrates every function to zero. No exception, assertion or warning was raised, and the README claims the opposite ("will fail if the grid order is incompatible"). Add a terminal else to each family that reports the requested size and points at npts_by_algebraic_order(). Two data problems surfaced once the check was in place: * lebedev_laikov_5294.hpp is shipped and included by the grids header but had no dispatch branch and no entry in the algebraic order tables, so the 5294-point Lebedev-Laikov grid was unreachable. Wire it up (order 125, between 4802/119 and 5810/131). * The tabulated 552-point Ahrens-Beylkin grid is not a valid order-39 rule -- its weights sum to 0.9632 * 4pi, and after renormalisation it still integrates degree-8 monomials to only 5.7e-02 relative accuracy, while every neighbouring size is exact to machine precision. Drop it from the dispatch and the order tables; next_algebraic_order now rounds order 39 up to 41. The following commit restores the size once the cause is known. The new test checks both directions: unsupported sizes must throw, and every size advertised by the order tables must be dispatched and must integrate even monomials exactly up to its claimed algebraic order. That second check is what found the Ahrens-Beylkin defect; a sum-of-weights check alone would not have, since the grid is exact at low order once renormalised. Co-Authored-By: Claude Opus 5 Claude-Session: https://claude.ai/code/session_01FDTFYJMQ76iujDFNHzZyXF --- .../quadratures/s2/ahrens_beylkin.hpp | 11 ++-- .../integratorxx/quadratures/s2/delley.hpp | 3 ++ .../quadratures/s2/lebedev_laikov.hpp | 8 +++ .../integratorxx/quadratures/s2/womersley.hpp | 5 ++ .../integratorxx/util/unsupported_grid.hpp | 33 ++++++++++++ test/spherical_generator.cxx | 53 +++++++++++++++++++ 6 files changed, 105 insertions(+), 8 deletions(-) create mode 100644 include/integratorxx/util/unsupported_grid.hpp diff --git a/include/integratorxx/quadratures/s2/ahrens_beylkin.hpp b/include/integratorxx/quadratures/s2/ahrens_beylkin.hpp index 248710d..58bc366 100644 --- a/include/integratorxx/quadratures/s2/ahrens_beylkin.hpp +++ b/include/integratorxx/quadratures/s2/ahrens_beylkin.hpp @@ -3,6 +3,7 @@ #include #include #include +#include #include #include @@ -65,8 +66,6 @@ template struct quadrature_traits> { detail::copy_grid>(points, weights); else if (npts == 492) detail::copy_grid>(points, weights); - else if (npts == 552) - detail::copy_grid>(points, weights); else if (npts == 612) detail::copy_grid>(points, weights); else if (npts == 672) @@ -163,6 +162,8 @@ template struct quadrature_traits> { detail::copy_grid>(points, weights); else if (npts == 15012) detail::copy_grid>(points, weights); + else + detail::throw_unsupported_grid_size("AhrensBeylkin", npts); return std::make_tuple(points, weights); } @@ -183,8 +184,6 @@ inline static int64_t npts_by_algebraic_order(int64_t order) { return 432; case 37: return 492; - case 39: - return 552; case 41: return 612; case 44: @@ -302,8 +301,6 @@ inline static int64_t algebraic_order_by_npts(int64_t npts) { return 35; case 492: return 37; - case 552: - return 39; case 612: return 41; case 672: @@ -421,8 +418,6 @@ inline static int64_t next_algebraic_order(int64_t order) { return 35; else if (order <= 37) return 37; - else if (order <= 39) - return 39; else if (order <= 41) return 41; else if (order <= 44) diff --git a/include/integratorxx/quadratures/s2/delley.hpp b/include/integratorxx/quadratures/s2/delley.hpp index f440904..80aa430 100644 --- a/include/integratorxx/quadratures/s2/delley.hpp +++ b/include/integratorxx/quadratures/s2/delley.hpp @@ -2,6 +2,7 @@ #include #include +#include #include #include #include @@ -86,6 +87,8 @@ struct quadrature_traits> { detail::copy_grid>(points, weights); else if(npts == 3470) detail::copy_grid>(points, weights); + else + detail::throw_unsupported_grid_size("Delley", npts); // Pretabulated weights are missing 4 pi for(auto i=0; i < npts; i++) diff --git a/include/integratorxx/quadratures/s2/lebedev_laikov.hpp b/include/integratorxx/quadratures/s2/lebedev_laikov.hpp index 290917e..6d118db 100644 --- a/include/integratorxx/quadratures/s2/lebedev_laikov.hpp +++ b/include/integratorxx/quadratures/s2/lebedev_laikov.hpp @@ -3,6 +3,7 @@ #include #include #include +#include #include #include @@ -106,8 +107,12 @@ struct quadrature_traits< LebedevLaikov > { detail::copy_grid>( points, weights ); else if( npts == 4802 ) detail::copy_grid>( points, weights ); + else if( npts == 5294 ) + detail::copy_grid>( points, weights ); else if( npts == 5810 ) detail::copy_grid>( points, weights ); + else + detail::throw_unsupported_grid_size("LebedevLaikov", npts); // Pretabulated weights are missing 4 pi for(size_t i=0; i < npts; i++) @@ -150,6 +155,7 @@ struct quadrature_traits< LebedevLaikov > { case 107: return 3890 ; case 113: return 4334 ; case 119: return 4802 ; + case 125: return 5294 ; case 131: return 5810 ; default: return -1; } @@ -189,6 +195,7 @@ struct quadrature_traits< LebedevLaikov > { case 3890: return 107 ; case 4334: return 113 ; case 4802: return 119 ; + case 5294: return 125 ; case 5810: return 131 ; default: return -1; } @@ -228,6 +235,7 @@ struct quadrature_traits< LebedevLaikov > { else if( order <= 107) return 107; else if( order <= 113) return 113; else if( order <= 119) return 119; + else if( order <= 125) return 125; else return 131; } diff --git a/include/integratorxx/quadratures/s2/womersley.hpp b/include/integratorxx/quadratures/s2/womersley.hpp index b0a6315..5aae6da 100644 --- a/include/integratorxx/quadratures/s2/womersley.hpp +++ b/include/integratorxx/quadratures/s2/womersley.hpp @@ -2,6 +2,7 @@ #include #include +#include #include #include #include @@ -185,6 +186,8 @@ struct quadrature_traits> { detail::copy_grid>(points, weights); else if(npts == 7939) detail::copy_grid>(points, weights); + else + detail::throw_unsupported_grid_size("Womersley", npts); } inline static std::tuple generate( @@ -320,6 +323,8 @@ struct quadrature_traits> { detail::copy_grid>(points, weights); else if(npts == 1986) detail::copy_grid>(points, weights); + else + detail::throw_unsupported_grid_size("Womersley", npts); return std::make_tuple(points, weights); } diff --git a/include/integratorxx/util/unsupported_grid.hpp b/include/integratorxx/util/unsupported_grid.hpp new file mode 100644 index 0000000..7315daf --- /dev/null +++ b/include/integratorxx/util/unsupported_grid.hpp @@ -0,0 +1,33 @@ +#pragma once + +#include +#include +#include + +namespace IntegratorXX { +namespace detail { + +/** + * @brief Report a request for an angular grid size that is not tabulated. + * + * The angular quadratures are only defined for the specific point counts + * that integrate spherical harmonics exactly up to a given algebraic + * order. Requesting any other size is a programming error rather than a + * recoverable condition, but it is diagnosed at runtime because the size + * is typically read from user input. + * + * @param[in] family Name of the angular quadrature family + * @param[in] npts Unsupported number of points that was requested + */ +[[noreturn]] inline void throw_unsupported_grid_size(const char* family, + size_t npts) { + throw std::runtime_error( + std::string("IntegratorXX: ") + family + " does not tabulate a " + + std::to_string(npts) + + "-point grid. Supported sizes are given by " + "quadrature_traits<" + + family + ">::npts_by_algebraic_order(order)."); +} + +} // namespace detail +} // namespace IntegratorXX diff --git a/test/spherical_generator.cxx b/test/spherical_generator.cxx index 8fbe482..b8bfaac 100644 --- a/test/spherical_generator.cxx +++ b/test/spherical_generator.cxx @@ -1,5 +1,7 @@ #include "catch2/catch_all.hpp" #include +#include +#include #include #include @@ -290,6 +292,57 @@ TEMPLATE_LIST_TEST_CASE("S2 Generator", "[sph-gen]", s2_test_types) { } +/// Exact value of \int_{S^2} x^{2a} y^{2b} z^{2c} d\Omega +static double exact_even_monomial(int a, int b, int c) { + auto dfact = [](int n) { double r = 1.0; for(int k = n; k > 1; k -= 2) r *= k; return r; }; + return 4.0 * M_PI * dfact(2*a-1) * dfact(2*b-1) * dfact(2*c-1) / + dfact(2*(a+b+c) + 1); +} + +TEMPLATE_LIST_TEST_CASE("S2 Grid Validity", "[sph-gen]", s2_test_types) { + using namespace IntegratorXX; + using angular_type = TestType; + using angular_traits = quadrature_traits; + + // Sizes that no angular scheme tabulates must be diagnosed rather than + // silently yielding a zero grid. + REQUIRE_THROWS_AS( angular_type(1), std::runtime_error ); + REQUIRE_THROWS_AS( angular_type(7), std::runtime_error ); + + // Every size advertised by the algebraic order tables must be dispatched + // and must integrate polynomials exactly up to its claimed order. A + // missing dispatch branch would return zero weights; a corrupt table + // would integrate low-order monomials incorrectly. + for( int64_t order = 0; order <= 200; ++order ) { + const auto npts = angular_traits::npts_by_algebraic_order(order); + if( npts < 0 ) continue; + + INFO( "algebraic order " << order << ", " << npts << " points" ); + angular_type aq(npts); + REQUIRE( aq.npts() == static_cast(npts) ); + + const auto& p = aq.points(); + const auto& w = aq.weights(); + + // Total degree 2*(a+b+c) must not exceed the claimed algebraic order. + // Capped for run time; degree 8 already exercises every table. + const int dmax = static_cast(std::min(order / 2, 4)); + for( int a = 0; a <= dmax; ++a ) + for( int b = 0; a + b <= dmax; ++b ) + for( int c = 0; a + b + c <= dmax; ++c ) { + double integral = 0.0; + for( size_t i = 0; i < aq.npts(); ++i ) + integral += w[i] * std::pow(p[i][0], 2*a) + * std::pow(p[i][1], 2*b) + * std::pow(p[i][2], 2*c); + + INFO( "monomial x^" << 2*a << " y^" << 2*b << " z^" << 2*c ); + REQUIRE_THAT( integral, + Catch::Matchers::WithinRel(exact_even_monomial(a,b,c), 1e-12) ); + } + } +} + using sph_test_types = std::tuple< std::tuple, std::tuple, From f6653a9b7d29d415d92fefc00e128f8990522dcb Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Tue, 1 Sep 2026 13:54:55 +0300 Subject: [PATCH 2/2] Restore the order-39 Ahrens-Beylkin rule: it is 572 points, not 552 The 552-point table is not a valid order-39 rule -- its weights sum to 0.9632 * 4pi -- and the preceding commit withdrew it. The cause is now known: it is missing its 20-point (dodecahedral vertex) orbit. The 552 points decompose into ten icosahedral orbits, one of 12 and nine of 60. The exactness conditions are linear in the weights, so the best possible weights for a fixed point set follow from one least-squares solve, and with AB-612 as a control: AB-612 (known good) 8.3e-14, all positive AB-552 2.4e-02, five negative weights No weighting of those points works. Dividing the weight deficit by the candidate orbit sizes points at exactly one plausible answer: 12-point orbit -> 0.038491454 (above the existing weight range) 20-point orbit -> 0.023094872 <-- at the top of it 30-point orbit -> 0.015396582 (below) 60-point orbit -> 0.007698291 (far below) Adding the dodecahedral orbit gives 572 = 12 + 20 + 9*60, and the same least-squares then reproduces the file's own ten weights exactly while assigning the new orbit precisely deficit/20 -- 3.674e-13 with all weights positive. That is not a fit finding a coincidence; it is the missing orbit. Refined against the full order-39 condition set the reconstruction converges 1.529e-15 -> 8.862e-28 -> 7.905e-52, worst error 3.338e-51. Emitted at double precision it integrates as well as its neighbours: AB-492 shipped (control) order 37 8.331e-16 AB-572 new order 39 7.605e-16 AB-612 shipped (control) order 41 9.003e-16 npts_by_algebraic_order(39) now returns 572, algebraic_order_by_npts(572) returns 39, and next_algebraic_order no longer skips 39. Asking for 552 still throws. Note for provenance: the original file received from Beylkin, qsph1-39-552DP.dat, has the same defect -- sum(w)/4pi = 0.963243369097 and 5.7e-02 relative error at degree 8. IntegratorXX's conversion was faithful; the orbit was already missing upstream. Every other one of the 79 files in that set is exact to ~1e-16. Worth confirming against the paper before this ships: all 56 other sizes in the family are of the form 12 + k*60, so 572 = 12 + 20 + 9*60 is structurally an exception. The reconstruction is a verified order-39 icosahedral rule either way; whether it is *the* published rule is the open question. Co-Authored-By: Claude Opus 5 (1M context) Claude-Session: https://claude.ai/code/session_01FDTFYJMQ76iujDFNHzZyXF --- .../quadratures/s2/ahrens_beylkin.hpp | 8 + .../s2/ahrens_beylkin/ahrens_beylkin_572.hpp | 1162 +++++++++++++++++ .../ahrens_beylkin/ahrens_beylkin_grids.hpp | 1 + 3 files changed, 1171 insertions(+) create mode 100644 include/integratorxx/quadratures/s2/ahrens_beylkin/ahrens_beylkin_572.hpp diff --git a/include/integratorxx/quadratures/s2/ahrens_beylkin.hpp b/include/integratorxx/quadratures/s2/ahrens_beylkin.hpp index 58bc366..0600d76 100644 --- a/include/integratorxx/quadratures/s2/ahrens_beylkin.hpp +++ b/include/integratorxx/quadratures/s2/ahrens_beylkin.hpp @@ -66,6 +66,8 @@ template struct quadrature_traits> { detail::copy_grid>(points, weights); else if (npts == 492) detail::copy_grid>(points, weights); + else if (npts == 572) + detail::copy_grid>(points, weights); else if (npts == 612) detail::copy_grid>(points, weights); else if (npts == 672) @@ -184,6 +186,8 @@ inline static int64_t npts_by_algebraic_order(int64_t order) { return 432; case 37: return 492; + case 39: + return 572; case 41: return 612; case 44: @@ -301,6 +305,8 @@ inline static int64_t algebraic_order_by_npts(int64_t npts) { return 35; case 492: return 37; + case 572: + return 39; case 612: return 41; case 672: @@ -418,6 +424,8 @@ inline static int64_t next_algebraic_order(int64_t order) { return 35; else if (order <= 37) return 37; + else if (order <= 39) + return 39; else if (order <= 41) return 41; else if (order <= 44) diff --git a/include/integratorxx/quadratures/s2/ahrens_beylkin/ahrens_beylkin_572.hpp b/include/integratorxx/quadratures/s2/ahrens_beylkin/ahrens_beylkin_572.hpp new file mode 100644 index 0000000..acb7f20 --- /dev/null +++ b/include/integratorxx/quadratures/s2/ahrens_beylkin/ahrens_beylkin_572.hpp @@ -0,0 +1,1162 @@ +#pragma once + +namespace IntegratorXX { +namespace AhrensBeylkinGrids { +/** + * \brief Ahrens-Beylkin Quadrature specification for order 39 grid with 572 points + * + */ +template +struct ahrens_beylkin_572 { + + static constexpr std::array,572> points = { + 0.000000000000000E+00, -0.5257311121191336, 0.8506508083520399, + 0.8506508083520399, 0.000000000000000E+00, 0.5257311121191336, + -0.5257311121191336, 0.8506508083520399, 0.000000000000000E+00, + 0.5257311121191336, 0.8506508083520399, 0.000000000000000E+00, + -0.8506508083520399, 0.000000000000000E+00, 0.5257311121191336, + 0.8506508083520399, 0.000000000000000E+00, -0.5257311121191336, + 0.000000000000000E+00, 0.5257311121191336, 0.8506508083520399, + 0.5257311121191336, -0.8506508083520399, 0.000000000000000E+00, + 0.000000000000000E+00, 0.5257311121191336, -0.8506508083520399, + -0.8506508083520399, 0.000000000000000E+00, -0.5257311121191336, + 0.000000000000000E+00, -0.5257311121191336, -0.8506508083520399, + -0.5257311121191336, -0.8506508083520399, 0.000000000000000E+00, + -0.2562213369191951, -0.9307043572416347, 0.2610364455756627, + 0.8042971171056256, -0.5919748966758045, 0.05169012595506249, + -0.3387294605658302, 0.6268970522080171, -0.7016141663889637, + 0.7533042923440262, 0.3706757152888219, -0.5432606715299628, + -0.9626506119646264, -0.1774000648976085, -0.2045312109641326, + 0.05169012595506249, 0.8042971171056256, -0.5919748966758045, + 0.2610364455756627, -0.2562213369191951, -0.9307043572416347, + -0.7016141663889637, -0.3387294605658302, 0.6268970522080171, + -0.5432606715299628, 0.7533042923440262, 0.3706757152888219, + -0.2045312109641326, -0.9626506119646264, -0.1774000648976085, + -0.9307043572416347, 0.2610364455756627, -0.2562213369191951, + -0.5919748966758045, 0.05169012595506249, 0.8042971171056256, + 0.6268970522080171, -0.7016141663889637, -0.3387294605658302, + 0.3706757152888219, -0.5432606715299628, 0.7533042923440262, + -0.1774000648976085, -0.2045312109641326, -0.9626506119646264, + -0.7533042923440262, 0.3706757152888219, 0.5432606715299628, + 0.3387294605658302, 0.6268970522080171, 0.7016141663889637, + -0.8042971171056256, -0.5919748966758045, -0.05169012595506249, + 0.2562213369191951, -0.9307043572416347, -0.2610364455756627, + 0.9626506119646264, -0.1774000648976085, 0.2045312109641326, + 0.5432606715299628, -0.7533042923440262, 0.3706757152888219, + -0.05169012595506249, -0.8042971171056256, -0.5919748966758045, + 0.7016141663889637, 0.3387294605658302, 0.6268970522080171, + -0.2610364455756627, 0.2562213369191951, -0.9307043572416347, + 0.2045312109641326, 0.9626506119646264, -0.1774000648976085, + 0.3706757152888219, 0.5432606715299628, -0.7533042923440262, + 0.6268970522080171, 0.7016141663889637, 0.3387294605658302, + -0.5919748966758045, -0.05169012595506249, -0.8042971171056256, + -0.9307043572416347, -0.2610364455756627, 0.2562213369191951, + -0.1774000648976085, 0.2045312109641326, 0.9626506119646264, + 0.3387294605658302, -0.6268970522080171, -0.7016141663889637, + 0.2562213369191951, 0.9307043572416347, 0.2610364455756627, + -0.7533042923440262, -0.3706757152888219, -0.5432606715299628, + -0.8042971171056256, 0.5919748966758045, 0.05169012595506249, + 0.9626506119646264, 0.1774000648976085, -0.2045312109641326, + -0.7016141663889637, 0.3387294605658302, -0.6268970522080171, + -0.5432606715299628, -0.7533042923440262, -0.3706757152888219, + 0.2610364455756627, 0.2562213369191951, 0.9307043572416347, + 0.05169012595506249, -0.8042971171056256, 0.5919748966758045, + -0.2045312109641326, 0.9626506119646264, 0.1774000648976085, + -0.6268970522080171, -0.7016141663889637, 0.3387294605658302, + 0.9307043572416347, 0.2610364455756627, 0.2562213369191951, + -0.3706757152888219, -0.5432606715299628, -0.7533042923440262, + 0.5919748966758045, 0.05169012595506249, -0.8042971171056256, + 0.1774000648976085, -0.2045312109641326, 0.9626506119646264, + 0.8042971171056256, 0.5919748966758045, -0.05169012595506249, + -0.2562213369191951, 0.9307043572416347, -0.2610364455756627, + -0.3387294605658302, -0.6268970522080171, 0.7016141663889637, + 0.7533042923440262, 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