Generic solver interface

CMakeLists.txt

@@ -59,9 +59,9 @@ endif(TILEDARRAY_PRERELEASE_ID)
 
 # Set install paths ============================================================
 
-set(TILEDARRAY_INSTALL_BINDIR "bin" 
+set(TILEDARRAY_INSTALL_BINDIR "bin"
     CACHE PATH "TiledArray binary install directory")
-set(TILEDARRAY_INSTALL_INCLUDEDIR "include" 
+set(TILEDARRAY_INSTALL_INCLUDEDIR "include"
     CACHE PATH "TiledArray INCLUDE install directory")
 set(TILEDARRAY_INSTALL_LIBDIR "lib"
     CACHE PATH "TiledArray LIB install directory")
@@ -162,16 +162,15 @@ else ()
 endif()
 redefaultable_option(CMAKE_POSITION_INDEPENDENT_CODE "Default value for POSITION_INDEPENDENT_CODE of targets" ${default_CMAKE_POSITION_INDEPENDENT_CODE})
 
+set(BLA_STATIC FALSE CACHE BOOL "Whether to use static linkage for BLAS, LAPACK, and related libraries")
 if(BUILD_SHARED_LIBS)
-  set(BLA_STATIC FALSE CACHE BOOL "Whether to use static linkage for BLAS, LAPACK, and related libraries")
   set(CMAKE_MACOSX_RPATH TRUE)
 else()
-  set(BLA_STATIC TRUE CACHE BOOL "Whether to use static linkage for BLAS, LAPACK, and related libraries")
   set(CMAKE_MACOSX_RPATH FALSE)
 endif()
 
 # miscellaneous cmake platform-neutral and platform-specific configuration =============================
-set(CMAKE_FIND_NO_INSTALL_PREFIX TRUE)  # do not search in CMAKE_INSTALL_PREFIX 
+set(CMAKE_FIND_NO_INSTALL_PREFIX TRUE)  # do not search in CMAKE_INSTALL_PREFIX
 set(CMAKE_SKIP_RPATH FALSE)
 set(CMAKE_SKIP_BUILD_RPATH  FALSE)
 set(CMAKE_SKIP_INSTALL_RPATH FALSE)
@@ -394,19 +393,19 @@ export(EXPORT tiledarray
 configure_package_config_file(cmake/tiledarray-config.cmake.in
     "${PROJECT_BINARY_DIR}/tiledarray-config.cmake"
   INSTALL_DESTINATION "${TILEDARRAY_INSTALL_CMAKEDIR}"
-  PATH_VARS CMAKE_INSTALL_PREFIX TILEDARRAY_INSTALL_BINDIR 
+  PATH_VARS CMAKE_INSTALL_PREFIX TILEDARRAY_INSTALL_BINDIR
             TILEDARRAY_INSTALL_INCLUDEDIR TILEDARRAY_INSTALL_LIBDIR
             TILEDARRAY_INSTALL_DOCDIR TILEDARRAY_INSTALL_CMAKEDIR)
 
 # Install config, version, and target files
 install(EXPORT tiledarray
     FILE "tiledarray-targets.cmake"
-    DESTINATION "${TILEDARRAY_INSTALL_CMAKEDIR}" 
+    DESTINATION "${TILEDARRAY_INSTALL_CMAKEDIR}"
     COMPONENT tiledarray)
 install(FILES
     "${PROJECT_BINARY_DIR}/tiledarray-config.cmake"
     "${PROJECT_BINARY_DIR}/tiledarray-config-version.cmake"
-    DESTINATION "${TILEDARRAY_INSTALL_CMAKEDIR}" 
+    DESTINATION "${TILEDARRAY_INSTALL_CMAKEDIR}"
     COMPONENT tiledarray)
 
 

examples/scalapack/evp.cpp

@@ -28,7 +28,7 @@
 #include <scalapackpp/eigenvalue_problem/sevp.hpp>
 #include <scalapackpp/pblas/gemm.hpp>
 
-#include <TiledArray/math/scalapack.h>
+#include <TiledArray/algebra/scalapack/heig.h>
 
 using Array = TA::TArray<double>;
 // using Array = TA::TSpArray<double>;
@@ -93,23 +93,22 @@ 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::heig( tensor );
-
+    auto [evals, evecs_ta] = TA::scalapack::heig(tensor);
 
     //// Check EVP with TA
-    Array tmp = TA::foreach (evecs_ta, [evals = evals](TA::Tensor<double>& result,
-                                           const TA::Tensor<double>& arg) {
-      result = TA::clone(arg);
-
-      auto range = arg.range();
-      auto lo = range.lobound_data();
-      auto up = range.upbound_data();
-      for (auto m = lo[0]; m < up[0]; ++m)
-        for (auto n = lo[1]; n < up[1]; ++n) {
-          result(m, n) = arg(m, n) * evals[n];
-        }
-    });
+    Array tmp =
+        TA::foreach (evecs_ta, [evals = evals](TA::Tensor<double>& result,
+                                               const TA::Tensor<double>& arg) {
+          result = TA::clone(arg);
+
+          auto range = arg.range();
+          auto lo = range.lobound_data();
+          auto up = range.upbound_data();
+          for (auto m = lo[0]; m < up[0]; ++m)
+            for (auto n = lo[1]; n < up[1]; ++n) {
+              result(m, n) = arg(m, n) * evals[n];
+            }
+        });
 
     world.gop.fence();
     tensor("i,j") = tensor("i,j") - tmp("i,k") * evecs_ta("j,k");

src/CMakeLists.txt

@@ -60,6 +60,20 @@ 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/conversions/btas.h
 TiledArray/conversions/clone.h
 TiledArray/conversions/dense_to_sparse.h
@@ -112,8 +126,6 @@ TiledArray/math/partial_reduce.h
 TiledArray/math/transpose.h
 TiledArray/math/vector_op.h
 TiledArray/math/scalapack.h
-TiledArray/math/scalapack/heig.h
-TiledArray/math/scalapack/chol.h
 TiledArray/pmap/blocked_pmap.h
 TiledArray/pmap/cyclic_pmap.h
 TiledArray/pmap/hash_pmap.h
@@ -197,6 +209,7 @@ TiledArray/array_impl.cpp
 TiledArray/dist_array.cpp
 TiledArray/util/backtrace.cpp
 TiledArray/util/bug.cpp
+TiledArray/algebra/lapack/lapack.cpp
 )
 
 # the list of libraries on which TiledArray depends on, will be cached later
@@ -292,5 +305,3 @@ install(
   FILES_MATCHING PATTERN "*.h"
   PATTERN "CMakeFiles" EXCLUDE
 )
-
-

src/TiledArray/algebra/cholesky.h

@@ -0,0 +1,77 @@
+/*
+ *  This file is a part of TiledArray.
+ *  Copyright (C) 2020 Virginia Tech
+ *
+ *  This program is free software: you can redistribute it and/or modify
+ *  it under the terms of the GNU General Public License as published by
+ *  the Free Software Foundation, either version 3 of the License, or
+ *  (at your option) any later version.
+ *
+ *  This program is distributed in the hope that it will be useful,
+ *  but WITHOUT ANY WARRANTY; without even the implied warranty of
+ *  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+ *  GNU General Public License for more details.
+ *
+ *  You should have received a copy of the GNU General Public License
+ *  along with this program.  If not, see <http://www.gnu.org/licenses/>.
+ *
+ *  Eduard Valeyev
+ *
+ *  chol.h
+ *  Created:    16 October, 2020
+ *
+ */
+#ifndef TILEDARRAY_ALGEBRA_CHOL_H__INCLUDED
+#define TILEDARRAY_ALGEBRA_CHOL_H__INCLUDED
+
+#include <TiledArray/config.h>
+#if TILEDARRAY_HAS_SCALAPACK
+#include <TiledArray/algebra/scalapack/cholesky.h>
+#endif
+#include <TiledArray/algebra/lapack/cholesky.h>
+
+namespace TiledArray {
+
+template <typename Array>
+auto cholesky(const Array& A, TiledRange l_trange = TiledRange()) {
+#if TILEDARRAY_HAS_SCALAPACK
+  if (A.world().size() > 1 && A.range().volume() > 10000000)
+    return scalapack::cholesky<Array>(A, l_trange);
+#endif
+  return lapack::cholesky<Array>(A, l_trange);
+}
+
+template <typename Array, bool RetL = false>
+auto cholesky_linv(const Array& A, TiledRange l_trange = TiledRange()) {
+#if TILEDARRAY_HAS_SCALAPACK
+  if (A.world().size() > 1 && A.range().volume() > 10000000)
+    return scalapack::cholesky_linv<Array, RetL>(A, l_trange);
+#endif
+  return lapack::cholesky_linv<Array, RetL>(A, l_trange);
+}
+
+template <typename Array>
+auto cholesky_solve(const Array& A, const Array& B,
+                    TiledRange x_trange = TiledRange()) {
+#if TILEDARRAY_HAS_SCALAPACK
+  if (A.world().size() > 1 && A.range().volume() > 10000000)
+    return scalapack::cholesky_solve<Array>(A, B, x_trange);
+#endif
+  return lapack::cholesky_solve<Array>(A, B, x_trange);
+}
+
+template <typename Array>
+auto cholesky_lsolve(TransposeFlag transpose, const Array& A, const Array& B,
+                     TiledRange l_trange = TiledRange(),
+                     TiledRange x_trange = TiledRange()) {
+#if TILEDARRAY_HAS_SCALAPACK
+  if (A.world().size() > 1 && A.range().volume() > 10000000)
+    return scalapack::cholesky_lsolve<Array>(transpose, A, B, l_trange,
+                                             x_trange);
+#endif
+  return lapack::cholesky_lsolve<Array>(transpose, A, B, l_trange, x_trange);
+}
+
+}  // namespace TiledArray
+
+#endif  // TILEDARRAY_ALGEBRA_CHOL_H__INCLUDED

src/TiledArray/algebra/heig.h

@@ -0,0 +1,57 @@
+/*
+ *  This file is a part of TiledArray.
+ *  Copyright (C) 2020 Virginia Tech
+ *
+ *  This program is free software: you can redistribute it and/or modify
+ *  it under the terms of the GNU General Public License as published by
+ *  the Free Software Foundation, either version 3 of the License, or
+ *  (at your option) any later version.
+ *
+ *  This program is distributed in the hope that it will be useful,
+ *  but WITHOUT ANY WARRANTY; without even the implied warranty of
+ *  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+ *  GNU General Public License for more details.
+ *
+ *  You should have received a copy of the GNU General Public License
+ *  along with this program.  If not, see <http://www.gnu.org/licenses/>.
+ *
+ *  Eduard Valeyev
+ *
+ *  heig.h
+ *  Created:  16 October,  2020
+ *
+ */
+#ifndef TILEDARRAY_ALGEBRA_HEIG_H__INCLUDED
+#define TILEDARRAY_ALGEBRA_HEIG_H__INCLUDED
+
+#include <TiledArray/config.h>
+#if TILEDARRAY_HAS_SCALAPACK
+#include <TiledArray/algebra/scalapack/heig.h>
+#endif
+#include <TiledArray/algebra/lapack/heig.h>
+
+namespace TiledArray {
+
+template <typename Array>
+auto heig(const Array& A, TiledRange evec_trange = TiledRange()) {
+#if TILEDARRAY_HAS_SCALAPACK
+  if (A.world().size() > 1 && A.range().volume() > 10000000) {
+    return scalapack::heig(A, evec_trange);
+  }
+#endif
+  return lapack::heig(A, evec_trange);
+}
+
+template <typename ArrayA, typename ArrayB, typename EVecType = ArrayA>
+auto heig(const ArrayA& A, const ArrayB& B, TiledRange evec_trange = TiledRange()) {
+#if TILEDARRAY_HAS_SCALAPACK
+  if (A.world().size() > 1 && A.range().volume() > 10000000) {
+    return scalapack::heig(A, B, evec_trange);
+  }
+#endif
+  return lapack::heig(A, B, evec_trange);
+}
+
+}  // namespace TiledArray
+
+#endif  // TILEDARRAY_ALGEBRA_HEIG_H__INCLUDED