Asadchev/refactor/math

.gitlab-ci.yml

@@ -37,5 +37,3 @@ build:
       - CXX: [ clang++-9 ]
         IMAGE : [ "ubuntu:20.04" ]
         TA_PYTHON : [ "TA_PYTHON=OFF" ]
-
-

CMakeLists.txt

@@ -96,6 +96,8 @@ include(FeatureSummary)
 # Preload versions/tags of all dependencies ====================================
 include(external/versions.cmake)
 
+set(MPI_CXX_SKIP_MPICXX TRUE CACHE BOOL "MPI_CXX_SKIP_MPICXX")
+
 # Configure options =======================================================
 option(ENABLE_MPI "Enable MPI" ON)
 add_feature_info(MPI ENABLE_MPI "Message-Passing Interface supports distributed-memory parallel programs")

cmake/gitlab-ci.cmake

@@ -1,2 +1,5 @@
 set(TA_BUILD_UNITTEST TRUE)
-
+set(ENABLE_SCALAPACK ON)
+set(blacs_LIBRARIES "scalapack-openmpi")
+set(scalapack_LIBRARIES "scalapack-openmpi")
+set(lapack_LIBRARIES "lapack")

cmake/toolchains/travis.cmake

@@ -17,12 +17,6 @@ set(CMAKE_CXX_FLAGS_RELWITHDEBINFO "-O2 -g -Wall" CACHE STRING "Inital C++ relea
 set(BLAS_LINKER_FLAGS "-L/usr/lib/libblas" "-lblas" "-L/usr/lib/lapack" "-llapack" "-L/usr/lib" "-llapacke" CACHE STRING "BLAS linker flags")
 set(LAPACK_LIBRARIES ${BLAS_LINKER_FLAGS} CACHE STRING "LAPACK linker flags")
 set(LAPACK_INCLUDE_DIRS "/usr/include" CACHE STRING "LAPACK include directories")
-set(
-  LAPACK_COMPILE_DEFINITIONS
-  MADNESS_LINALG_USE_LAPACKE
-  TILEDARRAY_EIGEN_USE_LAPACKE
-  CACHE STRING "LAPACK preprocessor definitions"
-  )
 set(INTEGER4 TRUE CACHE BOOL "Set Fortran integer size to 4 bytes")
 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Build shared libraries")
 

examples/scalapack/conversion.cpp

@@ -25,8 +25,11 @@
  */
 
 #include <tiledarray.h>
+#include <TiledArray/math/linalg/scalapack/block_cyclic.h>
 #include <random>
 
+namespace scalapack = TiledArray::math::linalg::scalapack;
+
 template <typename Integral1, typename Integral2>
 int64_t div_ceil(Integral1 x, Integral2 y) {
   int64_t x_ll = x;
@@ -66,7 +69,7 @@ int main(int argc, char** argv) {
 
     // Create Test Matrix
     blacspp::Grid grid = blacspp::Grid::square_grid(MPI_COMM_WORLD);
-    TA::scalapack::BlockCyclicMatrix<double> ref_matrix(world, grid, N, N, NB, NB);
+    scalapack::BlockCyclicMatrix<double> ref_matrix(world, grid, N, N, NB, NB);
 
     for (size_t i = 0; i < N; ++i)
       for (size_t j = 0; j < N; ++j)
@@ -125,7 +128,7 @@ int main(int argc, char** argv) {
           TA::make_array<TA::TArray<double> >(world, trange, make_ta_reference);
 
       world.gop.fence();
-      TA::scalapack::BlockCyclicMatrix<double> test_matrix(ref_ta, grid, NB, NB);
+      scalapack::BlockCyclicMatrix<double> test_matrix(ref_ta, grid, NB, NB);
       world.gop.fence();
 
       double local_norm_diff =
@@ -172,7 +175,7 @@ int main(int argc, char** argv) {
           TA::make_array<TA::TArray<double> >(world, trange, make_ta_reference);
 
       world.gop.fence();
-      TA::scalapack::BlockCyclicMatrix<double> test_matrix(ref_ta, grid, NB, NB);
+      scalapack::BlockCyclicMatrix<double> test_matrix(ref_ta, grid, NB, NB);
       world.gop.fence();
 
       double local_norm_diff =

examples/scalapack/evp.cpp

@@ -28,10 +28,11 @@
 #include <scalapackpp/eigenvalue_problem/sevp.hpp>
 #include <scalapackpp/pblas/gemm.hpp>
 
-#include <TiledArray/algebra/scalapack/heig.h>
+#include <TiledArray/math/linalg/scalapack/heig.h>
 
 using Array = TA::TArray<double>;
 // using Array = TA::TSpArray<double>;
+namespace scalapack = TiledArray::math::linalg::scalapack;
 
 TA::TiledRange gen_trange(size_t N, const std::vector<size_t>& TA_NBs) {
   assert(TA_NBs.size() > 0);
@@ -93,7 +94,7 @@ int main(int argc, char** argv) {
     tensor_symm("i,j") = 0.5 * (tensor("i,j") + tensor("j,i"));
     tensor("i,j") = tensor_symm("i,j");
 
-    auto [evals, evecs_ta] = TA::scalapack::heig(tensor);
+    auto [evals, evecs_ta] = scalapack::heig(tensor);
 
     //// Check EVP with TA
     Array tmp =

examples/vector_tests/vector.cpp

@@ -391,7 +391,7 @@ int main(int argc, char** argv) {
 
   start = madness::wall_time();
   for (std::size_t r = 0ul; r < repeat; ++r) {
-    madness::cblas::scal(n, 3.0, c, 1);
+    TiledArray::blas::scale(n, 3.0, c);
   }
   stop = madness::wall_time();
 

external/eigen.cmake

@@ -12,19 +12,6 @@ else(ENABLE_CUDA)
   set(_tiledarray_required_eigen_version ${TA_TRACKED_EIGEN_VERSION})
 endif(ENABLE_CUDA)
 
-set(_tiledarray_eigen_use_lapacke FALSE)
-if ("${LAPACK_COMPILE_DEFINITIONS}" MATCHES "TILEDARRAY_EIGEN_USE_LAPACKE")
-  set(_tiledarray_eigen_use_lapacke TRUE)
-  if (_tiledarray_required_eigen_version VERSION_LESS 3.3.7)
-    message(
-      WARNING
-      "Eigen3 version => 3.3.7 is required if TILEDARRAY_EIGEN_USE_LAPACKE is set.  "
-      "Prior Eigen3 with LAPACKE enabled may give incorrect eigenvalue results"
-      )
-    set(_tiledarray_required_eigen_version 3.3.7)
-  endif()
-endif ()
-
 # Check for existing Eigen
 # prefer CMake-configured-and-installed instance
 # re:NO_CMAKE_PACKAGE_REGISTRY: eigen3 registers its *build* tree with the user package registry ...
@@ -168,11 +155,8 @@ if (TARGET TiledArray_Eigen)
     target_compile_definitions(TiledArray_Eigen INTERFACE EIGEN_USE_MKL_ALL)
   else(MADNESS_HAS_MKL)
     # Eigen's prototypes for non-MKL (i.e. F77) BLAS interface libraries do not match those in MADNESS (and are not const correct)
-    # thus can't use non-MKL BLAS, only LAPACK
+    # thus can't use non-MKL BLAS
     # target_compile_definitions(TiledArray_Eigen INTERFACE EIGEN_USE_BLAS)
-    if (_tiledarray_eigen_use_lapacke)
-      target_compile_definitions(TiledArray_Eigen INTERFACE EIGEN_USE_LAPACKE EIGEN_USE_LAPACKE_STRICT)
-    endif ()
   endif(MADNESS_HAS_MKL)
   install(TARGETS TiledArray_Eigen EXPORT tiledarray COMPONENT tiledarray)
 endif(TARGET TiledArray_Eigen)

external/scalapack.cmake

@@ -43,6 +43,10 @@ else()
   add_subdirectory( ${blacspp_SOURCE_DIR} ${blacspp_BINARY_DIR} )
   add_subdirectory( ${scalapackpp_SOURCE_DIR} ${scalapackpp_BINARY_DIR} )
 
+  # propagate MPI_CXX_SKIP_MPICXX=ON
+  target_compile_definitions( blacspp PRIVATE ${MPI_CXX_COMPILE_DEFINITIONS} )
+  target_compile_definitions( scalapackpp PRIVATE ${MPI_CXX_COMPILE_DEFINITIONS} )
+
   install( TARGETS blacspp scalapackpp EXPORT tiledarray COMPONENT tiledarray )
   # Add these dependencies to External
   add_dependencies(External-tiledarray scalapackpp blacspp)

src/CMakeLists.txt

@@ -57,23 +57,20 @@ TiledArray/utility.h
 TiledArray/val_array.h
 TiledArray/version.h
 TiledArray/zero_tensor.h
-TiledArray/algebra/conjgrad.h
-TiledArray/algebra/diis.h
-TiledArray/algebra/utils.h
-TiledArray/algebra/cholesky.h
-TiledArray/algebra/heig.h
-TiledArray/algebra/lu.h
-TiledArray/algebra/svd.h
-TiledArray/algebra/types.h
-TiledArray/algebra/lapack/cholesky.h
-TiledArray/algebra/lapack/heig.h
-TiledArray/algebra/lapack/util.h
-TiledArray/algebra/lapack/lu.h
-TiledArray/algebra/lapack/svd.h
-TiledArray/algebra/scalapack/cholesky.h
-TiledArray/algebra/scalapack/heig.h
-TiledArray/algebra/scalapack/lu.h
-TiledArray/algebra/scalapack/svd.h
+TiledArray/math/linalg/forward.h
+TiledArray/math/linalg/conjgrad.h
+TiledArray/math/linalg/diis.h
+TiledArray/math/linalg/util.h
+TiledArray/math/linalg/cholesky.h
+TiledArray/math/linalg/heig.h
+TiledArray/math/linalg/lu.h
+TiledArray/math/linalg/svd.h
+TiledArray/math/linalg/scalapack/util.h
+TiledArray/math/linalg/scalapack/block_cyclic.h
+TiledArray/math/linalg/scalapack/cholesky.h
+TiledArray/math/linalg/scalapack/heig.h
+TiledArray/math/linalg/scalapack/lu.h
+TiledArray/math/linalg/scalapack/svd.h
 TiledArray/conversions/btas.h
 TiledArray/conversions/clone.h
 TiledArray/conversions/dense_to_sparse.h
@@ -82,7 +79,6 @@ TiledArray/conversions/foreach.h
 TiledArray/conversions/vector_of_arrays.h
 TiledArray/conversions/make_array.h
 TiledArray/conversions/sparse_to_dense.h
-TiledArray/conversions/block_cyclic.h
 TiledArray/conversions/to_new_tile_type.h
 TiledArray/conversions/truncate.h
 TiledArray/conversions/retile.h
@@ -120,7 +116,6 @@ TiledArray/expressions/unary_expr.h
 TiledArray/expressions/index_list.h
 TiledArray/external/btas.h
 TiledArray/math/blas.h
-TiledArray/math/eigen.h
 TiledArray/math/gemm_helper.h
 TiledArray/math/outer.h
 TiledArray/math/parallel_gemm.h
@@ -180,26 +175,30 @@ TiledArray/util/random.h
 TiledArray/util/singleton.h
 TiledArray/util/time.h
 TiledArray/util/vector.h
+
+TiledArray/math/linalg/rank-local.h
+TiledArray/math/linalg/rank-local.cpp
+
 )
 
 if(CUDA_FOUND)
 
   list(APPEND TILEDARRAY_HEADER_FILES
      TiledArray/external/cuda.h
      TiledArray/external/cutt.h
-     TiledArray/math/cublas.h
-          TiledArray/cuda/btas_cublas.h
-          TiledArray/cuda/btas_um_tensor.h
-          TiledArray/cuda/cpu_cuda_vector.h
-          TiledArray/cuda/cuda_task_fn.h
-          TiledArray/cuda/kernel/mult_kernel.h
-          TiledArray/cuda/kernel/mult_kernel_impl.h
-          TiledArray/cuda/kernel/reduce_kernel.h
-          TiledArray/cuda/kernel/reduce_kernel_impl.h
-          TiledArray/cuda/platform.h
-          TiledArray/cuda/thrust.h
-          TiledArray/cuda/um_allocator.h
-          TiledArray/cuda/um_storage.h)
+     TiledArray/cuda/cublas.h
+     TiledArray/cuda/btas_cublas.h
+     TiledArray/cuda/btas_um_tensor.h
+     TiledArray/cuda/cpu_cuda_vector.h
+     TiledArray/cuda/cuda_task_fn.h
+     TiledArray/cuda/kernel/mult_kernel.h
+     TiledArray/cuda/kernel/mult_kernel_impl.h
+     TiledArray/cuda/kernel/reduce_kernel.h
+     TiledArray/cuda/kernel/reduce_kernel_impl.h
+     TiledArray/cuda/platform.h
+     TiledArray/cuda/thrust.h
+     TiledArray/cuda/um_allocator.h
+     TiledArray/cuda/um_storage.h)
 
 endif(CUDA_FOUND)
 
@@ -211,7 +210,7 @@ TiledArray/array_impl.cpp
 TiledArray/dist_array.cpp
 TiledArray/util/backtrace.cpp
 TiledArray/util/bug.cpp
-TiledArray/algebra/lapack/lapack.cpp
+TiledArray/math/linalg/rank-local.cpp
 )
 
 # the list of libraries on which TiledArray depends on, will be cached later