Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop

Conflicts:
	cmake/Files_and_Targets.txt

cmake/CompilerConfig.txt

@@ -12,8 +12,8 @@ include("cmake/tests/test_HDF5.cmake")
 include("cmake/tests/test_Wannier90.cmake")
 include("cmake/tests/test_Wannier4.cmake")
 include("cmake/tests/test_Wannier5.cmake")
-include("cmake/tests/test_MAGMA.cmake")
 include("cmake/tests/test_GPU.cmake")
+include("cmake/tests/test_MAGMA.cmake")
 include("cmake/tests/test_LibXC.cmake")
 include("cmake/tests/test_ELPA_onenode.cmake")
 if (FLEUR_USE_MPI)

cmake/Files_and_Targets.txt

@@ -72,11 +72,12 @@ set_source_files_properties(${fleur_F77} PROPERTIES Fortran_FORMAT FIXED)
 set_source_files_properties(${inpgen_F90} PROPERTIES Fortran_FORMAT FREE)
 set_source_files_properties(${inpgen_F77} PROPERTIES Fortran_FORMAT FIXED)
 
+set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS};${FLEUR_PRECISION_OPTION})
+
 if (${FLEUR_USE_SERIAL})
    #Serial executables
    add_executable(fleur ${fleur_SRC} ${c_filesFleur})
    target_compile_definitions(fleur PUBLIC ${FLEUR_DEFINITIONS})
-   target_compile_options(fleur PUBLIC ${FLEUR_PRECISION_OPTION})
    target_link_libraries(fleur ${FLEUR_LIBRARIES})
    target_link_libraries(fleur juDFT)
    set_target_properties(fleur PROPERTIES Fortran_MODULE_DIRECTORY modules/fleur COMPILE_OPTIONS -Imodules/fleur)

cmake/compilerflags.cmake

@@ -8,7 +8,11 @@ if (${CMAKE_Fortran_COMPILER_ID} MATCHES "Intel")
       set(FLEUR_MPI_DEFINITIONS ${FLEUR_MPI_DEFINITIONS} "CPP_OLDINTEL")
       set(FLEUR_DEFINITIONS ${FLEUR_DEFINITIONS} "CPP_OLDINTEL")   
    elseif (${CMAKE_Fortran_COMPILER_VERSION} VERSION_LESS "14.1.0.0")
+      set(FLEUR_WARN_MESSAGE "You are using an old version of the Intel Fortran Compiler. The execution of the fleur_MPI might fail. Consider to upgrade your compiler.")
       set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -mkl -openmp -assume byterecl")
+   elseif (${CMAKE_Fortran_COMPILER_VERSION} VERSION_LESS "17.0.0.0")
+      set(FLEUR_WARN_MESSAGE "You are using an old version of the Intel Fortran Compiler. The execution of the fleur_MPI might fail. Consider to upgrade your compiler.")
+      set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -mkl -qopenmp -assume byterecl")
    else()
       set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -mkl -qopenmp -assume byterecl")
    endif()     
@@ -19,7 +23,7 @@ if (${CMAKE_Fortran_COMPILER_ID} MATCHES "Intel")
        set(CMAKE_Fortran_FLAGS_DEBUG "${CMAKE_Fortran_FLAGS_DEBUG} -CB -traceback -O0 -g -ftrapuv -check uninit -check pointers -DCPP_DEBUG")
    endif()
 elseif(${CMAKE_Fortran_COMPILER_ID} MATCHES "PGI")
-   set(FLEUR_PRECISION_OPTION "-Mr8 -Mr8intrinsics")
+   set(FLEUR_PRECISION_OPTION "-Mr8;-Mr8intrinsics")
    message("PGI Fortran detected")
    set(CMAKE_SHARED_LIBRARY_LINK_Fortran_FLAGS "") #fix problem in cmake
    #CPU   

cmake/tests/test_GPU.cmake

@@ -13,6 +13,10 @@ if (CLI_FLEUR_USE_GPU)
    elseif(${CLI_FLEUR_USE_GPU} MATCHES "nvtx")
       #set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS}  -Mcuda=cuda9.1,cc60,ptxinfo,lineinfo -Mcuda=rdc -Mcudalib=cublas -lnvToolsExt ")
       set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS}  -Mcuda=cuda9.1,cc60 -Mcuda=rdc -Mcudalib=cublas -lnvToolsExt ")
+   elseif(${CLI_FLEUR_USE_GPU} MATCHES "magma")
+      #set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS}  -Mcuda=cuda9.1,cc60 -Mcuda=rdc -Mcudalib=cublas -lnvToolsExt -lmagma -lmkl_intel_lp64 -lmkl_core")
+      #set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS}  -Mcuda=cuda9.2,cc60 -Mcuda=rdc -Mcudalib=cublas -lnvToolsExt -lmagma -lmkl_intel_lp64 -lmkl_core")
+      set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS}  -Mcuda=cc60 -Mcuda=rdc -lcublas -lnvToolsExt -lmagma -lmkl_intel_lp64 -lmkl_core")
    elseif(${CLI_FLEUR_USE_GPU} MATCHES "emu")
       #set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -Mcuda=emu -Mcudalib=cublas -Minfo=accel ")
       set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -Mcuda=emu -Mcudalib=cublas ")
@@ -20,15 +24,15 @@ if (CLI_FLEUR_USE_GPU)
    set(FLEUR_MPI_DEFINITIONS ${FLEUR_MPI_DEFINITIONS} "CPP_GPU" "CPP_MANAGED=,MANAGED")
    set(FLEUR_DEFINITIONS ${FLEUR_DEFINITIONS} "CPP_GPU" "CPP_MANAGED=,MANAGED")
 #Now check for cusolverDN library
-   set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} -Mcuda -ta=tesla,cuda9.1 ")
-   try_compile(FLEUR_USE_CUSOLVER ${CMAKE_BINARY_DIR} ${CMAKE_SOURCE_DIR}/cmake/tests/test_cusolver.c
-	    LINK_LIBRARIES "-lcusolver"
-            )
-   if (FLEUR_USE_CUSOLVER)
-     set(FLEUR_LIBRARIES "${FLEUR_LIBRARIES};-lcusolver")
-     set(FLEUR_MPI_DEFINITIONS ${FLEUR_MPI_DEFINITIONS} "CPP_CUSOLVER")
-     set(FLEUR_DEFINITIONS ${FLEUR_DEFINITIONS} "CPP_CUSOLVER")
-   endif()
+#   set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} -Mcuda -ta=tesla,cuda9.1 ")
+#   try_compile(FLEUR_USE_CUSOLVER ${CMAKE_BINARY_DIR} ${CMAKE_SOURCE_DIR}/cmake/tests/test_cusolver.c
+#	    LINK_LIBRARIES "-lcusolver"
+#            )
+#   if (FLEUR_USE_CUSOLVER)
+#     set(FLEUR_LIBRARIES "${FLEUR_LIBRARIES};-lcusolver")
+#     set(FLEUR_MPI_DEFINITIONS ${FLEUR_MPI_DEFINITIONS} "CPP_CUSOLVER")
+#     set(FLEUR_DEFINITIONS ${FLEUR_DEFINITIONS} "CPP_CUSOLVER")
+#   endif()
 else()
    set(FLEUR_USE_GPU FALSE)
    set(FLEUR_MPI_DEFINITIONS ${FLEUR_MPI_DEFINITIONS} "CPP_MANAGED=")

eigen_soc/alineso.F90

@@ -63,11 +63,6 @@ CONTAINS
     !     ..
     !     .. External Subroutines ..
     EXTERNAL CPP_LAPACK_cheev
-    !     ..
-    !     .. External Functions ..
-    COMPLEX  CPP_BLAS_cdotu,CPP_BLAS_cdotc
-    EXTERNAL CPP_BLAS_cdotu,CPP_BLAS_cdotc
-    !     ..
 
     !     read from eigenvalue and -vector file
     !