CMake: Decouple ELPA dependency from LCAO

Author: Growl1234

.github/workflows/build_test_cmake.yml

@@ -41,7 +41,7 @@ jobs:
             name: "Build without LCAO"
           - tag: gnu
             external_toolchain_args: ""
-            build_args: "-DUSE_ELPA=OFF "
+            build_args: "-DENABLE_ELPA=OFF "
             name: "Build without ELPA"
           - tag: gnu
             external_toolchain_args: ""

CMakeLists.txt

@@ -65,7 +65,7 @@ option(ENABLE_RAPIDJSON "Enable rapid-json usage" OFF)
 option(ENABLE_CNPY "Enable cnpy usage" OFF)
 
 # Options requiring MPI and LCAO
-cmake_dependent_option(ENABLE_ELPA "Enable ELPA for LCAO" ON "ENABLE_LCAO;ENABLE_MPI" OFF)
+cmake_dependent_option(ENABLE_ELPA "Enable ELPA eigensolver" ON "ENABLE_MPI" OFF)
 cmake_dependent_option(ENABLE_LIBRI "Enable LibRI for hybrid functional"
                        OFF "ENABLE_LCAO;ENABLE_MPI" OFF)
 cmake_dependent_option(ENABLE_PEXSI "Enable PEXSI for LCAO" OFF "ENABLE_LCAO;ENABLE_MPI" OFF)
@@ -304,17 +304,15 @@ if(CMAKE_CXX_COMPILER_ID MATCHES Intel)
   set(ENABLE_ABACUS_LIBM OFF)
 endif()
 
-if(ENABLE_LCAO)
-  if(ENABLE_ELPA)
-    find_package(ELPA REQUIRED)
-  endif()
-  if(ENABLE_PEXSI)
-    find_package(PEXSI REQUIRED CONFIG)
-    if(PEXSI_VERSION VERSION_LESS "2.0.0")
-      message(FATAL_ERROR "PEXSI >= 2.0.0 is required")
-    endif()
-    set(CMAKE_CXX_STANDARD 14)
+if(ENABLE_ELPA)
+  find_package(ELPA REQUIRED)
+endif()
+if(ENABLE_PEXSI)
+  find_package(PEXSI REQUIRED CONFIG)
+  if(PEXSI_VERSION VERSION_LESS "2.0.0")
+    message(FATAL_ERROR "PEXSI >= 2.0.0 is required")
   endif()
+  set(CMAKE_CXX_STANDARD 14)
 endif()
 
 if(ENABLE_MPI)

cmake/CollectBuildInfoVars.cmake

@@ -126,13 +126,6 @@ else()
   set(ABACUS_LCAO_ENABLED "False")
 endif()
 
-# Core Math Libraries
-if(ENABLE_LCAO AND ENABLE_ELPA)
-    set(ABACUS_ELPA_VERSION "yes (v${ELPA_VERSION})")
-else()
-    set(ABACUS_ELPA_VERSION "no")
-endif()
-
 # BLAS and FFTW libraries
 if(MKL_FOUND)
   set(ABACUS_BLAS_VENDOR "MKL")
@@ -179,6 +172,13 @@ else()
   endif()
 endif()
 
+# ELPA eigensolver
+if(ENABLE_ELPA)
+    set(ABACUS_ELPA_VERSION "yes (v${ELPA_VERSION})")
+else()
+    set(ABACUS_ELPA_VERSION "no")
+endif()
+
 if(ENABLE_LIBXC AND Libxc_VERSION)
     set(ABACUS_LIBXC_VERSION "yes (v${Libxc_VERSION})")
 elseif(ENABLE_LIBXC)

source/CMakeLists.txt

@@ -687,6 +687,10 @@ target_link_libraries(
     device
     base)
 
+if(ENABLE_ELPA)
+  target_link_libraries(${ABACUS_BIN_NAME} PRIVATE genelpa)
+endif()
+
 if(ENABLE_LCAO)
   target_link_libraries(
     ${ABACUS_BIN_NAME}
@@ -702,9 +706,6 @@ if(ENABLE_LCAO)
   if(ENABLE_LIBRI)
     target_link_libraries(${ABACUS_BIN_NAME} PRIVATE bse)
   endif()
-  if(ENABLE_ELPA)
-    target_link_libraries(${ABACUS_BIN_NAME} PRIVATE genelpa)
-  endif()
   if(ENABLE_PEXSI)
     target_link_libraries(${ABACUS_BIN_NAME} PRIVATE pexsi)
   endif()

source/source_hsolver/CMakeLists.txt

@@ -80,7 +80,7 @@ if(ENABLE_COVERAGE)
   add_coverage(hsolver)
 endif()
 
-if(ENABLE_LCAO AND ENABLE_ELPA)
+if(ENABLE_ELPA)
   add_subdirectory(module_genelpa)
 endif()