Pseudo-inverse of symmetric matrices using SVD / Utility for moving least squares

.github/workflows/windows.yml

@@ -39,7 +39,7 @@ jobs:
       run: |
         mkdir build
         cd build
-        cmake -DCMAKE_BUILD_TYPE=Debug -DCMAKE_CXX_FLAGS="/EHsc /bigobj" -DKokkos_ROOT="C:\kokkos-install" ${{ steps.vcpkg.outputs.vcpkg-cmake-config }} -DARBORX_ENABLE_MPI=OFF -DARBORX_ENABLE_TESTS=ON -DARBORX_ENABLE_EXAMPLES=ON -DARBORX_ENABLE_BENCHMARKS=ON ..
+        cmake -DCMAKE_BUILD_TYPE=Debug -DCMAKE_CXX_FLAGS="/EHsc /bigobj" -DKokkos_ROOT="C:\kokkos-install" ${{ steps.vcpkg.outputs.vcpkg-cmake-config }} -DARBORX_ENABLE_MPI=OFF -DARBORX_ENABLE_TESTS=ON -DARBORX_ENABLE_EXAMPLES=ON -DARBORX_ENABLE_BENCHMARKS=ON -DARBORX_ENABLE_HEADER_SELF_CONTAINMENT_TESTS=OFF ..
     - name: Build ArborX
       shell: bash
       run: |

.gitignore

@@ -2,3 +2,4 @@
 *.swp
 .#*
 /build*
+.vscode

src/interpolation/details/ArborX_InterpDetailsSymmetricPseudoInverseSVD.hpp

@@ -0,0 +1,259 @@
+/****************************************************************************
+ * Copyright (c) 2023 by the ArborX authors                                 *
+ * All rights reserved.                                                     *
+ *                                                                          *
+ * This file is part of the ArborX library. ArborX is                       *
+ * distributed under a BSD 3-clause license. For the licensing terms see    *
+ * the LICENSE file in the top-level directory.                             *
+ *                                                                          *
+ * SPDX-License-Identifier: BSD-3-Clause                                    *
+ ****************************************************************************/
+
+#ifndef ARBORX_INTERP_DETAILS_SYMMETRIC_PSEUDO_INVERSE_SVD_HPP
+#define ARBORX_INTERP_DETAILS_SYMMETRIC_PSEUDO_INVERSE_SVD_HPP
+
+#include <ArborX_DetailsKokkosExtAccessibilityTraits.hpp>
+#include <ArborX_Exception.hpp>
+
+#include <Kokkos_Core.hpp>
+
+namespace ArborX::Interpolation::Details
+{
+
+template <typename Matrix>
+KOKKOS_INLINE_FUNCTION void
+ensureIsSquareMatrix([[maybe_unused]] Matrix const &mat)
+{
+  static_assert(Kokkos::is_view_v<Matrix>, "Matrix must be a view");
+  static_assert(Matrix::rank == 2, "Matrix must be 2D");
+  KOKKOS_ASSERT(mat.extent(0) == mat.extent(1));
+}
+
+template <typename Matrix>
+KOKKOS_INLINE_FUNCTION void ensureIsSquareSymmetricMatrix(Matrix const &mat)
+{
+  ensureIsSquareMatrix(mat);
+
+  [[maybe_unused]] auto is_symmetric = [&]() {
+    int const size = mat.extent(0);
+    for (int i = 0; i < size; i++)
+      for (int j = i + 1; j < size; j++)
+        if (mat(i, j) != mat(j, i))
+          return false;
+    return true;
+  };
+
+  KOKKOS_ASSERT(is_symmetric());
+}
+
+// Gets the argmax from the upper triangle part of a matrix
+template <typename Matrix>
+KOKKOS_FUNCTION auto argmaxUpperTriangle(Matrix const &mat)
+{
+  ensureIsSquareMatrix(mat);
+  using value_t = typename Matrix::non_const_value_type;
+
+  struct
+  {
+    value_t max = 0;
+    int row = 0;
+    int col = 0;
+  } result;
+
+  int const size = mat.extent(0);
+  for (int i = 0; i < size; i++)
+    for (int j = i + 1; j < size; j++)
+    {
+      value_t val = Kokkos::abs(mat(i, j));
+      if (result.max < val)
+      {
+        result.max = val;
+        result.row = i;
+        result.col = j;
+      }
+    }
+
+  return result;
+}
+
+// Pseudo-inverse of symmetric matrices using SVD
+// We must find U, E (diagonal and positive) and V such that A = U.E.V^T
+// We also suppose, as the input, that A is symmetric, so U = SV where S is
+// a sign matrix (only 1 or -1 on the diagonal, 0 elsewhere).
+// Thus A = U.ES.U^T and A^-1 = U.[ ES^-1 ].U^T
+template <typename AMatrix, typename ESMatrix, typename UMatrix>
+KOKKOS_FUNCTION void
+symmetricPseudoInverseSVDSerialKernel(AMatrix &A, ESMatrix &ES, UMatrix &U)
+{
+  ensureIsSquareSymmetricMatrix(A);
+  static_assert(!std::is_const_v<typename AMatrix::value_type>,
+                "A must be writable");
+  ensureIsSquareMatrix(ES);
+  static_assert(!std::is_const_v<typename ESMatrix::value_type>,
+                "ES must be writable");
+  ensureIsSquareMatrix(U);
+  static_assert(!std::is_const_v<typename UMatrix::value_type>,
+                "U must be writable");
+  static_assert(std::is_same_v<typename AMatrix::value_type,
+                               typename ESMatrix::value_type> &&
+                    std::is_same_v<typename ESMatrix::value_type,
+                                   typename UMatrix::value_type>,
+                "All input matrices must have the same value type");
+  KOKKOS_ASSERT(A.extent(0) == ES.extent(0) && ES.extent(0) == U.extent(0));
+  using value_t = typename AMatrix::non_const_value_type;
+  int const size = A.extent(0);
+
+  // We first initialize U as the identity matrix and copy A to ES
+  for (int i = 0; i < size; i++)
+    for (int j = 0; j < size; j++)
+    {
+      U(i, j) = value_t(i == j);
+      ES(i, j) = A(i, j);
+    }
+
+  static constexpr value_t epsilon = Kokkos::Experimental::epsilon_v<float>;
+  while (true)
+  {
+    // We have a guarantee that p < q
+    auto const [max_val, p, q] = argmaxUpperTriangle(ES);
+    if (max_val <= epsilon)
+      break;
+
+    auto const a = ES(p, p);
+    auto const b = ES(p, q);
+    auto const c = ES(q, q);
+
+    // Our submatrix is now
+    // +----------+----------+   +---+---+
+    // | ES(p, p) | ES(p, q) |   | a | b |
+    // +----------+----------+ = +---+---+
+    // | ES(q, p) | ES(q, q) |   | b | c |
+    // +----------+----------+   +---+---+
+
+    // Let's compute x, y and theta such that
+    // +---+---+              +---+---+
+    // | a | b |              | x | 0 |
+    // +---+---+ = R(theta) * +---+---+ * R(theta)^T
+    // | b | c |              | 0 | y |
+    // +---+---+              +---+---+
+
+    value_t cos_theta;
+    value_t sin_theta;
+    value_t x;
+    value_t y;
+    if (a == c)
+    {
+      cos_theta = Kokkos::sqrt(value_t(2)) / 2;
+      sin_theta = cos_theta;
+      x = a + b;
+      y = a - b;
+    }
+    else
+    {
+      auto const u = (2 * b) / (a - c);
+      auto const v = 1 / Kokkos::sqrt(u * u + 1);
+      cos_theta = Kokkos::sqrt((1 + v) / 2);
+      sin_theta = Kokkos::copysign(Kokkos::sqrt((1 - v) / 2), u);
+      x = (a + c + (a - c) / v) / 2;
+      y = a + c - x;
+    }
+
+    // Now let's compute the following new values for U and ES
+    // ES <- R'(theta)^T . ES . R'(theta)
+    // U  <- U . R'(theta)
+
+    // R'(theta)^T . ES . R'(theta)
+    for (int i = 0; i < p; i++)
+    {
+      auto const es_ip = ES(i, p);
+      auto const es_iq = ES(i, q);
+      ES(i, p) = cos_theta * es_ip + sin_theta * es_iq;
+      ES(i, q) = -sin_theta * es_ip + cos_theta * es_iq;
+    }
+    ES(p, p) = x;
+    for (int i = p + 1; i < q; i++)
+    {
+      auto const es_pi = ES(p, i);
+      auto const es_iq = ES(i, q);
+      ES(p, i) = cos_theta * es_pi + sin_theta * es_iq;
+      ES(i, q) = -sin_theta * es_pi + cos_theta * es_iq;
+    }
+    ES(q, q) = y;
+    for (int i = q + 1; i < size; i++)
+    {
+      auto const es_pi = ES(p, i);
+      auto const es_qi = ES(q, i);
+      ES(p, i) = cos_theta * es_pi + sin_theta * es_qi;
+      ES(q, i) = -sin_theta * es_pi + cos_theta * es_qi;
+    }
+    ES(p, q) = 0;
+
+    // U . R'(theta)
+    for (int i = 0; i < size; i++)
+    {
+      auto const u_ip = U(i, p);
+      auto const u_iq = U(i, q);
+      U(i, p) = cos_theta * u_ip + sin_theta * u_iq;
+      U(i, q) = -sin_theta * u_ip + cos_theta * u_iq;
+    }
+  }
+
+  // We compute the max to get a range of the invertible eigenvalues
+  auto max_eigen = epsilon;
+  for (int i = 0; i < size; i++)
+    max_eigen = Kokkos::max(Kokkos::abs(ES(i, i)), max_eigen);
+
+  // We invert the diagonal of ES, except if "0" is found
+  for (int i = 0; i < size; i++)
+    ES(i, i) = (Kokkos::abs(ES(i, i)) < max_eigen * epsilon) ? 0 : 1 / ES(i, i);
+
+  // Then we fill out A as the pseudo inverse
+  for (int i = 0; i < size; i++)
+    for (int j = 0; j < size; j++)
+    {
+      value_t tmp = 0;
+      for (int k = 0; k < size; k++)
+        tmp += ES(k, k) * U(i, k) * U(j, k);
+      A(i, j) = tmp;
+    }
+}
+
+template <typename ExecutionSpace, typename InOutMatrices>
+void symmetricPseudoInverseSVD(ExecutionSpace const &space,
+                               InOutMatrices &matrices)
+{
+  // InOutMatrices is a list of square symmetric matrices (3D view)
+  static_assert(Kokkos::is_view_v<InOutMatrices>, "matrices must be a view");
+  static_assert(!std::is_const_v<typename InOutMatrices::value_type>,
+                "matrices must be writable");
+  static_assert(InOutMatrices::rank == 3,
+                "matrices must be a list of square matrices");
+  static_assert(
+      KokkosExt::is_accessible_from<typename InOutMatrices::memory_space,
+                                    ExecutionSpace>::value,
+      "matrices must be accessible from the execution space");
+
+  ARBORX_ASSERT(matrices.extent(1) == matrices.extent(2)); // Must be square
+
+  InOutMatrices ESs(
+      Kokkos::view_alloc(space, Kokkos::WithoutInitializing,
+                         "ArborX::SymmetricPseudoInverseSVD::ESs"),
+      matrices.extent(0), matrices.extent(1), matrices.extent(2));
+  InOutMatrices Us(Kokkos::view_alloc(space, Kokkos::WithoutInitializing,
+                                      "ArborX::SymmetricPseudoInverseSVD::Us"),
+                   matrices.extent(0), matrices.extent(1), matrices.extent(2));
+
+  Kokkos::parallel_for(
+      "ArborX::SymmetricPseudoInverseSVD::computations",
+      Kokkos::RangePolicy<ExecutionSpace>(space, 0, matrices.extent(0)),
+      KOKKOS_LAMBDA(int const i) {
+        auto A = Kokkos::subview(matrices, i, Kokkos::ALL, Kokkos::ALL);
+        auto ES = Kokkos::subview(ESs, i, Kokkos::ALL, Kokkos::ALL);
+        auto U = Kokkos::subview(Us, i, Kokkos::ALL, Kokkos::ALL);
+        symmetricPseudoInverseSVDSerialKernel(A, ES, U);
+      });
+}
+
+} // namespace ArborX::Interpolation::Details
+
+#endif

test/ArborX_EnableViewComparison.hpp

@@ -17,8 +17,92 @@
 #include <Kokkos_Core.hpp>
 
 #include "BoostTest_CUDA_clang_workarounds.hpp"
+#include <boost/test/unit_test.hpp>
 #include <boost/test/utils/is_forward_iterable.hpp>
 
+template <typename U, typename V>
+using CommonValueType =
+    typename boost::common_type<typename U::non_const_value_type,
+                                typename V::non_const_value_type>::type;
+
+template <typename U, typename V>
+void arborxViewCheck(U const &u, V const &v, std::string const &u_name,
+                     std::string const &v_name, CommonValueType<U, V> tol = 0)
+{
+  static constexpr int rank = U::rank;
+
+  bool same_dim_size = true;
+  for (int i = 0; i < rank; i++)
+  {
+    int ui = u.extent_int(i);
+    int vi = v.extent_int(i);
+    BOOST_TEST(ui == vi, "check " << u_name << " == " << v_name
+                                  << " failed at dimension " << i << " size ["
+                                  << ui << " != " << vi << "]");
+    same_dim_size = (ui == vi) && same_dim_size;
+  }
+
+  if (!same_dim_size)
+    return;
+
+  int index[8]{0, 0, 0, 0, 0, 0, 0, 0};
+  auto make_index = [&]() {
+    std::stringstream sstr;
+    sstr << "(";
+    for (int i = 0; i < rank - 1; i++)
+      sstr << index[i] << ", ";
+    sstr << index[rank - 1] << ")";
+    return sstr.str();
+  };
+
+  while (index[0] != u.extent_int(0))
+  {
+    auto uval = u.access(index[0], index[1], index[2], index[3], index[4],
+                         index[5], index[6], index[7]);
+    auto vval = v.access(index[0], index[1], index[2], index[3], index[4],
+                         index[5], index[6], index[7]);
+    std::string index_str = make_index();
+
+    // Can "tol" be used as a tolerance value? If not, go back to regular
+    // comparison
+    if constexpr (boost::math::fpc::tolerance_based<decltype(tol)>::value)
+      BOOST_TEST(uval == vval, u_name << " == " << v_name << " at " << index_str
+                                      << boost::test_tools::tolerance(tol));
+    else
+      BOOST_TEST(uval == vval, "check " << u_name << " == " << v_name
+                                        << " failed at " << index_str << " ["
+                                        << uval << " != " << vval << "]");
+
+    index[rank - 1]++;
+    for (int i = rank - 1; i > 0; i--)
+      if (index[i] == u.extent_int(i))
+      {
+        index[i] = 0;
+        index[i - 1]++;
+      }
+  }
+}
+
+#define ARBORX_MDVIEW_TEST_TOL(VIEWA, VIEWB, TOL)                              \
+  [](decltype(VIEWA) const &u, decltype(VIEWB) const &v) {                     \
+    auto view_a = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace{}, u); \
+    auto view_b = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace{}, v); \
+                                                                               \
+    static_assert(unsigned(std::decay_t<decltype(u)>::rank) ==                 \
+                      unsigned(std::decay_t<decltype(v)>::rank),               \
+                  "'" #VIEWA "' and '" #VIEWB "' must have the same rank");    \
+                                                                               \
+    std::string view_a_name(#VIEWA);                                           \
+    view_a_name += " (" + view_a.label() + ")";                                \
+                                                                               \
+    std::string view_b_name(#VIEWB);                                           \
+    view_b_name += " (" + view_b.label() + ")";                                \
+                                                                               \
+    arborxViewCheck(view_a, view_b, view_a_name, view_b_name, TOL);            \
+  }(VIEWA, VIEWB)
+
+#define ARBORX_MDVIEW_TEST(VIEWA, VIEWB) ARBORX_MDVIEW_TEST_TOL(VIEWA, VIEWB, 0)
+
 // Enable element-wise comparison for views that are accessible from the host
 namespace boost
 {

test/CMakeLists.txt

@@ -235,6 +235,12 @@ target_link_libraries(ArborX_Test_BoostAdapters.exe PRIVATE ArborX Boost::unit_t
 target_compile_definitions(ArborX_Test_BoostAdapters.exe PRIVATE BOOST_TEST_DYN_LINK)
 add_test(NAME ArborX_Test_BoostAdapters COMMAND ArborX_Test_BoostAdapters.exe)
 
+add_executable(ArborX_Test_InterpDetailsSVD.exe tstInterpDetailsSVD.cpp utf_main.cpp)
+target_link_libraries(ArborX_Test_InterpDetailsSVD.exe PRIVATE ArborX Boost::unit_test_framework)
+target_compile_definitions(ArborX_Test_InterpDetailsSVD.exe PRIVATE BOOST_TEST_DYN_LINK)
+target_include_directories(ArborX_Test_InterpDetailsSVD.exe PRIVATE ${CMAKE_CURRENT_BINARY_DIR})
+add_test(NAME ArborX_Test_InterpDetailsSVD COMMAND ArborX_Test_InterpDetailsSVD.exe)
+
 if(ARBORX_ENABLE_HEADER_SELF_CONTAINMENT_TESTS)
   add_subdirectory(headers_self_contained)
 endif()