Update bundled BLAS/LAPACK code

.github/workflows/build_test_mpi.yml

@@ -93,8 +93,10 @@ jobs:
     runs-on: ${{ matrix.os }}
     name: ${{ matrix.os }} - ${{ matrix.mpi-type }} - Legacy - ${{ matrix.compiler-type }} - ${{ matrix.compiler-version }}
     steps:
-      - name: 'Checkout Repository'
+      - name: 'Checkout Repository and Submodules'
         uses: actions/checkout@v4
+        with:
+          submodules: recursive
       - name: 'Install Dependencies for MPI Version'
         run: |
           if [ "$RUNNER_OS" == "Linux" ]; then
@@ -147,8 +149,8 @@ jobs:
         run: |
           echo "QUICK_BASIS=$PWD/install/basis" >> "$GITHUB_ENV"
           echo "PATH=$PWD/install/bin:$PATH" >> "$GITHUB_ENV"
-          echo "LIBRARY_PATH=$PWD/install/lib/mpi:$LIBRARY_PATH" >> "$GITHUB_ENV"
-          echo "LD_LIBRARY_PATH=$PWD/install/lib/mpi:$LD_LIBRARY_PATH" >> "$GITHUB_ENV"
+          echo "LIBRARY_PATH=$PWD/install/lib/mpi:$PWD/install/lib:$PWD/install/lib64:$LIBRARY_PATH" >> "$GITHUB_ENV"
+          echo "LD_LIBRARY_PATH=$PWD/install/lib/mpi:$PWD/install/lib:$PWD/install/lib64:$LD_LIBRARY_PATH" >> "$GITHUB_ENV"
           echo "DO_PARALLEL=mpirun -np 2" >> "$GITHUB_ENV"
           echo "CC=${{ matrix.c-compiler }}" >> "$GITHUB_ENV"
           echo "CXX=${{ matrix.cxx-compiler }}" >> "$GITHUB_ENV"
@@ -362,14 +364,16 @@ jobs:
     runs-on: ${{ matrix.os }}
     name: ${{ matrix.os }} - ${{ matrix.mpi-type }} - CMake - ${{ matrix.compiler-type }} - ${{ matrix.compiler-version }}
     steps:
-      - name: 'Checkout Repository'
+      - name: 'Checkout Repository and Submodules'
         uses: actions/checkout@v4
+        with:
+          submodules: recursive
       - name: 'Setup Environment Variables for Building and Running Tests'
         run: |
           echo "QUICK_BASIS=$PWD/install/basis" >> "$GITHUB_ENV"
           echo "PATH=$PWD/install/bin:$PATH" >> "$GITHUB_ENV"
-          echo "LIBRARY_PATH=$PWD/install/lib:$LIBRARY_PATH" >> "$GITHUB_ENV"
-          echo "LD_LIBRARY_PATH=$PWD/install/lib:$LD_LIBRARY_PATH" >> "$GITHUB_ENV"
+          echo "LIBRARY_PATH=$PWD/install/lib:$PWD/install/lib64:$LIBRARY_PATH" >> "$GITHUB_ENV"
+          echo "LD_LIBRARY_PATH=$PWD/install/lib:$PWD/install/lib64::$LD_LIBRARY_PATH" >> "$GITHUB_ENV"
           echo "DO_PARALLEL=mpirun -np 2" >> "$GITHUB_ENV"
           echo "CC=${{ matrix.c-compiler }}" >> "$GITHUB_ENV"
           echo "CXX=${{ matrix.cxx-compiler }}" >> "$GITHUB_ENV"

.github/workflows/build_test_serial.yml

@@ -63,8 +63,10 @@ jobs:
     runs-on: ${{ matrix.os }}
     name: ${{ matrix.os }} - Serial - Legacy - ${{ matrix.compiler-type }} - ${{ matrix.compiler-version }}
     steps:
-      - name: 'Checkout Repository'
+      - name: 'Checkout Repository and Submodules'
         uses: actions/checkout@v4
+        with:
+          submodules: recursive
       - name: 'Install Dependencies for Serial Version'
         run: |
           if [ "$RUNNER_OS" == "Linux" ]; then
@@ -115,8 +117,8 @@ jobs:
         run: |
           echo "QUICK_BASIS=$PWD/install/basis" >> "$GITHUB_ENV"
           echo "PATH=$PWD/install/bin:$PATH" >> "$GITHUB_ENV"
-          echo "LIBRARY_PATH=$PWD/install/lib/serial:$LIBRARY_PATH" >> "$GITHUB_ENV"
-          echo "LD_LIBRARY_PATH=$PWD/install/lib/serial:$LD_LIBRARY_PATH" >> "$GITHUB_ENV"
+          echo "LIBRARY_PATH=$PWD/install/lib/serial:$PWD/install/lib:$PWD/install/lib64:$LIBRARY_PATH" >> "$GITHUB_ENV"
+          echo "LD_LIBRARY_PATH=$PWD/install/lib/serial:$PWD/install/lib:$PWD/install/lib64:$LD_LIBRARY_PATH" >> "$GITHUB_ENV"
           echo "PARALLEL_TEST_COUNT=2" >> "$GITHUB_ENV"
           echo "CC=${{ matrix.c-compiler }}" >> "$GITHUB_ENV"
           echo "CXX=${{ matrix.cxx-compiler }}" >> "$GITHUB_ENV"
@@ -271,14 +273,16 @@ jobs:
     runs-on: ${{ matrix.os }}
     name: ${{ matrix.os }} - Serial - CMake - ${{ matrix.compiler-type }} - ${{ matrix.compiler-version }}
     steps:
-      - name: 'Checkout Repository'
+      - name: 'Checkout Repository and Submodules'
         uses: actions/checkout@v4
+        with:
+          submodules: recursive
       - name: 'Setup Environment Variables for Building and Running Tests'
         run: |
           echo "QUICK_BASIS=$PWD/install/basis" >> "$GITHUB_ENV"
           echo "PATH=$PWD/install/bin:$PATH" >> "$GITHUB_ENV"
-          echo "LIBRARY_PATH=$PWD/install/lib:$LIBRARY_PATH" >> "$GITHUB_ENV"
-          echo "LD_LIBRARY_PATH=$PWD/install/lib:$LD_LIBRARY_PATH" >> "$GITHUB_ENV"
+          echo "LIBRARY_PATH=$PWD/install/lib:$PWD/install/lib64:$LIBRARY_PATH" >> "$GITHUB_ENV"
+          echo "LD_LIBRARY_PATH=$PWD/install/lib:$PWD/install/lib64:$LD_LIBRARY_PATH" >> "$GITHUB_ENV"
           echo "PARALLEL_TEST_COUNT=2" >> "$GITHUB_ENV"
           echo "CC=${{ matrix.c-compiler }}" >> "$GITHUB_ENV"
           echo "CXX=${{ matrix.cxx-compiler }}" >> "$GITHUB_ENV"

.gitmodules

@@ -0,0 +1,3 @@
+[submodule "src/lapack"]
+	path = src/lapack
+	url = https://github.com/ohearnk/lapack.git

Makefile

@@ -93,6 +93,15 @@ noinstall: all
 	@echo  "Please find QUICK executables in $(exefolder)."
 
 serialinstall: serial
+	@if [ ! -d $(installfolder)/lib64 ]; then mkdir $(installfolder)/lib64; fi;
+	@if [ -e $(homefolder)/src/lapack/libblas.so ]; then \
+	mv $(homefolder)/src/lapack/libblas.so $(installfolder)/lib64/libblas.so.3.12; \
+	ln -s -T $(installfolder)/lib64/libblas.so.3.12 $(installfolder)/lib64/libblas.so.3; \
+	ln -s -T $(installfolder)/lib64/libblas.so.3 $(installfolder)/lib64/libblas.so; fi; \
+	if [ -e $(homefolder)/src/lapack/liblapack.so ]; then \
+	mv $(homefolder)/src/lapack/liblapack.so $(installfolder)/lib64/liblapack.so.3.12; \
+	ln -s -T $(installfolder)/lib64/liblapack.so.3.12 $(installfolder)/lib64/liblapack.so.3; \
+	ln -s -T $(installfolder)/lib64/liblapack.so.3 $(installfolder)/lib64/liblapack.so; fi;
 	@if [ -x $(exefolder)/quick ]; then cp -f $(exefolder)/quick $(installfolder)/bin; \
 	cp -f $(homefolder)/test/test-api $(installfolder)/test; \
 	else echo  "Error: Executable not found. You must run 'make' before running 'make install'."; \
@@ -102,6 +111,15 @@ serialinstall: serial
 	@cp -f $(toolsfolder)/sadguess $(installfolder)/bin
 
 mpiinstall: mpi
+	@if [ ! -d $(installfolder)/lib64 ]; then mkdir $(installfolder)/lib64; fi;
+	@if [ -e $(homefolder)/src/lapack/libblas.so ]; then \
+	mv $(homefolder)/src/lapack/libblas.so $(installfolder)/lib64/libblas.so.3.12; \
+	ln -s -T $(installfolder)/lib64/libblas.so.3.12 $(installfolder)/lib64/libblas.so.3; \
+	ln -s -T $(installfolder)/lib64/libblas.so.3 $(installfolder)/lib64/libblas.so; fi; \
+	if [ -e $(homefolder)/src/lapack/liblapack.so ]; then \
+	mv $(homefolder)/src/lapack/liblapack.so $(installfolder)/lib64/liblapack.so.3.12; \
+	ln -s -T $(installfolder)/lib64/liblapack.so.3.12 $(installfolder)/lib64/liblapack.so.3; \
+	ln -s -T $(installfolder)/lib64/liblapack.so.3 $(installfolder)/lib64/liblapack.so; fi;
 	@if [ -x $(exefolder)/quick.MPI ]; then cp -f $(exefolder)/quick.MPI $(installfolder)/bin; \
 	cp -f $(homefolder)/test/test-api.MPI $(installfolder)/test; \
         else echo  "Error: Executable not found. You must run 'make' before running 'make install'."; \
@@ -110,6 +128,15 @@ mpiinstall: mpi
 	@cp -f $(buildfolder)/lib/mpi/* $(installfolder)/lib/mpi
 
 cudainstall: cuda
+	@if [ ! -d $(installfolder)/lib64 ]; then mkdir $(installfolder)/lib64; fi;
+	@if [ -e $(homefolder)/src/lapack/libblas.so ]; then \
+	mv $(homefolder)/src/lapack/libblas.so $(installfolder)/lib64/libblas.so.3.12; \
+	ln -s -T $(installfolder)/lib64/libblas.so.3.12 $(installfolder)/lib64/libblas.so.3; \
+	ln -s -T $(installfolder)/lib64/libblas.so.3 $(installfolder)/lib64/libblas.so; fi; \
+	if [ -e $(homefolder)/src/lapack/liblapack.so ]; then \
+	mv $(homefolder)/src/lapack/liblapack.so $(installfolder)/lib64/liblapack.so.3.12; \
+	ln -s -T $(installfolder)/lib64/liblapack.so.3.12 $(installfolder)/lib64/liblapack.so.3; \
+	ln -s -T $(installfolder)/lib64/liblapack.so.3 $(installfolder)/lib64/liblapack.so; fi;
 	@if [ -x $(exefolder)/quick.cuda ]; then cp -f $(exefolder)/quick.cuda $(installfolder)/bin; \
 	cp -f $(homefolder)/test/test-api.cuda $(installfolder)/test; \
         else echo  "Error: Executable not found. You must run 'make' before running 'make install'."; \
@@ -119,6 +146,15 @@ cudainstall: cuda
 	@cp -f $(buildfolder)/lib/cuda/* $(installfolder)/lib/cuda
 
 cudampiinstall: cudampi
+	@if [ ! -d $(installfolder)/lib64 ]; then mkdir $(installfolder)/lib64; fi;
+	@if [ -e $(homefolder)/src/lapack/libblas.so ]; then \
+	mv $(homefolder)/src/lapack/libblas.so $(installfolder)/lib64/libblas.so.3.12; \
+	ln -s -T $(installfolder)/lib64/libblas.so.3.12 $(installfolder)/lib64/libblas.so.3; \
+	ln -s -T $(installfolder)/lib64/libblas.so.3 $(installfolder)/lib64/libblas.so; fi; \
+	if [ -e $(homefolder)/src/lapack/liblapack.so ]; then \
+	mv $(homefolder)/src/lapack/liblapack.so $(installfolder)/lib64/liblapack.so.3.12; \
+	ln -s -T $(installfolder)/lib64/liblapack.so.3.12 $(installfolder)/lib64/liblapack.so.3; \
+	ln -s -T $(installfolder)/lib64/liblapack.so.3 $(installfolder)/lib64/liblapack.so; fi;
 	@if [ -x $(exefolder)/quick.cuda.MPI ]; then cp -f $(exefolder)/quick.cuda.MPI $(installfolder)/bin; \
 	cp -f $(homefolder)/test/test-api.cuda.MPI $(installfolder)/test; \
         else echo  "Error: Executable not found. You must run 'make' before running 'make install'."; \
@@ -128,6 +164,15 @@ cudampiinstall: cudampi
 	@cp -f $(buildfolder)/lib/cudampi/* $(installfolder)/lib/cudampi
 
 hipinstall: hip
+	@if [ ! -d $(installfolder)/lib64 ]; then mkdir $(installfolder)/lib64; fi;
+	@if [ -e $(homefolder)/src/lapack/libblas.so ]; then \
+	mv $(homefolder)/src/lapack/libblas.so $(installfolder)/lib64/libblas.so.3.12; \
+	ln -s -T $(installfolder)/lib64/libblas.so.3.12 $(installfolder)/lib64/libblas.so.3; \
+	ln -s -T $(installfolder)/lib64/libblas.so.3 $(installfolder)/lib64/libblas.so; fi; \
+	if [ -e $(homefolder)/src/lapack/liblapack.so ]; then \
+	mv $(homefolder)/src/lapack/liblapack.so $(installfolder)/lib64/liblapack.so.3.12; \
+	ln -s -T $(installfolder)/lib64/liblapack.so.3.12 $(installfolder)/lib64/liblapack.so.3; \
+	ln -s -T $(installfolder)/lib64/liblapack.so.3 $(installfolder)/lib64/liblapack.so; fi;
 	@if [ -x $(exefolder)/quick.hip ]; then cp -f $(exefolder)/quick.hip $(installfolder)/bin; \
 	cp -f $(homefolder)/test/test-api.hip $(installfolder)/test; \
 	else echo  "Error: Executable not found. You must run 'make' before running 'make install'."; \
@@ -137,6 +182,15 @@ hipinstall: hip
 	@cp -f $(buildfolder)/lib/hip/* $(installfolder)/lib/hip
 
 hipmpiinstall: hipmpi
+	@if [ ! -d $(installfolder)/lib64 ]; then mkdir $(installfolder)/lib64; fi;
+	@if [ -e $(homefolder)/src/lapack/libblas.so ]; then \
+	mv $(homefolder)/src/lapack/libblas.so $(installfolder)/lib64/libblas.so.3.12; \
+	ln -s -T $(installfolder)/lib64/libblas.so.3.12 $(installfolder)/lib64/libblas.so.3; \
+	ln -s -T $(installfolder)/lib64/libblas.so.3 $(installfolder)/lib64/libblas.so; fi; \
+	if [ -e $(homefolder)/src/lapack/liblapack.so ]; then \
+	mv $(homefolder)/src/lapack/liblapack.so $(installfolder)/lib64/liblapack.so.3.12; \
+	ln -s -T $(installfolder)/lib64/liblapack.so.3.12 $(installfolder)/lib64/liblapack.so.3; \
+	ln -s -T $(installfolder)/lib64/liblapack.so.3 $(installfolder)/lib64/liblapack.so; fi;
 	@if [ -x $(exefolder)/quick.hip.MPI ]; then cp -f $(exefolder)/quick.hip.MPI $(installfolder)/bin; \
 	cp -f $(homefolder)/test/test-api.hip.MPI $(installfolder)/test; \
 	else echo  "Error: Executable not found. You must run 'make' before running 'make install'."; \
@@ -146,13 +200,20 @@ hipmpiinstall: hipmpi
 	@cp -f $(buildfolder)/lib/hipmpi/* $(installfolder)/lib/hipmpi 
 
 aminstall: all
+	@if [ ! -d $(installfolder)/lib64 ]; then mkdir $(installfolder)/lib64; fi;
+	@if [ -e $(homefolder)/src/lapack/libblas.so ]; then \
+	mv $(homefolder)/src/lapack/libblas.so $(installfolder)/lib64/libblas.so.3.12; \
+	ln -s -T $(installfolder)/lib64/libblas.so.3.12 $(installfolder)/lib64/libblas.so.3; \
+	ln -s -T $(installfolder)/lib64/libblas.so.3 $(installfolder)/lib64/libblas.so; fi; \
+	if [ -e $(homefolder)/src/lapack/liblapack.so ]; then \
+	mv $(homefolder)/src/lapack/liblapack.so $(installfolder)/lib64/liblapack.so.3.12; \
+	ln -s -T $(installfolder)/lib64/liblapack.so.3.12 $(installfolder)/lib64/liblapack.so.3; \
+	ln -s -T $(installfolder)/lib64/liblapack.so.3 $(installfolder)/lib64/liblapack.so; fi;
 	@if [ -d $(installfolder)/lib ]; then \
 	if [ -e $(buildfolder)/lib/serial/libquick.$(libsuffix) ]; then mv $(buildfolder)/lib/serial/libquick.$(libsuffix) $(installfolder)/lib/libquick.$(libsuffix); \
 	mv $(buildfolder)/lib/serial/libxc.$(libsuffix) $(installfolder)/lib/libxc.$(libsuffix); fi; \
-	if [ -e $(buildfolder)/lib/serial/libblas-quick.$(libsuffix) ]; then mv $(buildfolder)/lib/serial/libblas-quick.$(libsuffix) $(installfolder)/lib/libblas-quick.$(libsuffix); fi; \
 	if [ -e $(buildfolder)/lib/mpi/libquick-mpi.$(libsuffix) ]; then mv $(buildfolder)/lib/mpi/libquick-mpi.$(libsuffix) $(installfolder)/lib/libquick-mpi.$(libsuffix); \
 	mv $(buildfolder)/lib/mpi/libxc.$(libsuffix) $(installfolder)/lib/libxc.$(libsuffix); fi; \
-	if [ -e $(buildfolder)/lib/mpi/libblas-quick.$(libsuffix) ]; then mv $(buildfolder)/lib/mpi/libblas-quick.$(libsuffix) $(installfolder)/lib/libblas-quick.$(libsuffix); fi; \
 	if [ -e $(buildfolder)/lib/cuda/libquick-cuda.$(libsuffix) ]; then mv $(buildfolder)/lib/cuda/libquick-cuda.$(libsuffix) $(installfolder)/lib/libquick-cuda.$(libsuffix); \
 	mv $(buildfolder)/lib/cuda/libxc-cuda.$(libsuffix) $(installfolder)/lib/libxc-cuda.$(libsuffix); fi; \
 	if [ -e $(buildfolder)/lib/cudampi/libquick-cudampi.$(libsuffix) ]; then mv $(buildfolder)/lib/cudampi/libquick-cudampi.$(libsuffix) $(installfolder)/lib/libquick-cudampi.$(libsuffix); \
@@ -239,7 +300,6 @@ makeinclean:
 	@-rm -f $(subfolder)/make.in
 	@-rm -f $(modfolder)/make.in
 	@-rm -f $(octfolder)/make.in
-	@-rm -f $(blasfolder)/make.in
 	@-rm -f $(cudafolder)/make.in
 	@-rm -f $(hipfolder)/make.in
 

configure

@@ -476,23 +476,23 @@ fi
 # Function to check for mkl library and dependencies.
 check_mkl(){
   if [ -z $MKLROOT ]; then
-    echo "MKL is not loaded. Inbuilt diagonalizer will be used."
+    echo "MKL is not loaded. Built-in diagonalizer will be used."
     return 1
   fi
 
   MKLLIBPATH=$MKLROOT/lib/intel64
   if [ ! -e "$MKLLIBPATH/libmkl_intel_lp64.so" ]; then
-    echo "libmkl_intel_lp64.so cannot be found. Inbuilt diagonalizer will be used."
+    echo "libmkl_intel_lp64.so cannot be found. Built-in diagonalizer will be used."
     return 1
   fi
 
   if [ ! -e "$MKLLIBPATH/libmkl_intel_thread.so" ]; then
-    echo "libmkl_intel_thread.so cannot be found. Inbuilt diagonalizer will be used."
+    echo "libmkl_intel_thread.so cannot be found. Built-in diagonalizer will be used."
     return 1
   fi
 
   if [ ! -e "$MKLLIBPATH/libmkl_core.so" ]; then
-    echo "libmkl_core.so cannot be found. Inbuilt diagonalizer will be used."
+    echo "libmkl_core.so cannot be found. Built-in diagonalizer will be used."
     return 1
   fi
 
@@ -504,11 +504,11 @@ check_lapack(){
 
   if [ ! -z "$BLASROOT" ]; then
     if [ ! -e "$BLASROOT/lib/libopenblas.so" ]; then
-      echo "libopenblas.so cannot be found. Inbuilt diagonalizer will be used."
+      echo "libopenblas.so cannot be found. Built-in diagonalizer will be used."
       return 1
     fi
   else
-    echo "OPENBLAS is not loaded. Inbuilt diagonalizer will be used."
+    echo "OPENBLAS is not loaded. Built-in diagonalizer will be used."
     return 1
   fi
 }
@@ -668,8 +668,6 @@ fort_ext_lib_flags=''
 # set common folders
 libxcobjfolder=''
 libxcdevobjfolder=''
-blasobjfolder=''
-lapackoobjfolder=''
 dlfindobjfolder=''
 dftd3objfolder=''
 
@@ -915,18 +913,6 @@ for buildtype in $buildtypes; do
     libxcdevobjfolder="$QUICK_HOME/build/common/gpu/libxcdevobj"
 
   fi
-
-  # create blasobj directory
-  if [ ! -d "$QUICK_HOME/build/common/cpu/blasobj" ]; then
-    mkdir -p "$QUICK_HOME/build/common/cpu/blasobj"
-  fi
-  blasobjfolder="$QUICK_HOME/build/common/cpu/blasobj"
-
-  # create lapackobj directory
-  if [ ! -d "$QUICK_HOME/build/common/cpu/lapackobj" ]; then
-    mkdir -p "$QUICK_HOME/build/common/cpu/lapackobj"
-  fi
-  lapackobjfolder="$QUICK_HOME/build/common/cpu/lapackobj"
 
   # create dlfindobj directory
   if [ ! -d "$QUICK_HOME/build/common/cpu/dlfindobj" ]; then
@@ -1499,28 +1485,21 @@ for buildtype in $buildtypes; do
     testtype='installtest'
   fi
 
-  # set libxcobj and blasobj folder
+  # set libxcobj folder
   if [ "$buildtype" = 'serial' -o "$buildtype" = 'mpi' ]; then
     libxcobjfolder="$QUICK_HOME/build/common/cpu/libxcobj"
     libxcdevobjfolder=""
   elif [ "$buildtype" = 'cuda' -o "$buildtype" = 'cudampi' ]; then
     libxcobjfolder="$QUICK_HOME/build/common/gpu/libxcobj"
     libxcdevobjfolder="$QUICK_HOME/build/common/gpu/libxcdevobj"
   elif [ "$buildtype" = 'hip' -o "$buildtype" = 'hipmpi' ]; then
-    blasobjfolder="$QUICK_HOME/build/common/cpu/blasobj"
     libxcobjfolder="$QUICK_HOME/build/common/gpu/libxcobj"
     libxcdevobjfolder="$QUICK_HOME/build/common/gpu/libxcdevobj"
   fi
 
-  # set blasobj folder
-  blasobjfolder="$QUICK_HOME/build/common/cpu/blasobj"
-
   # set dlfindobj folder
   dlfindobjfolder="$QUICK_HOME/build/common/cpu/dlfindobj"
 
-  # set lapack folder
-  lapackobjfolder="$QUICK_HOME/build/common/cpu/lapackobj"
-
   #set dftd3obj folder
   dftd3objfolder="$QUICK_HOME/build/common/cpu/dftd3obj"
 
@@ -1554,7 +1533,6 @@ VB=$verbose
 # source directories
 srcfolder=$QUICK_HOME/src
 subfolder=$QUICK_HOME/src/subs
-blasfolder=$QUICK_HOME/src/blas
 lapackfolder=$QUICK_HOME/src/lapack
 libxcfolder=$QUICK_HOME/src/libxc
 dlfindfolder=$QUICK_HOME/src/dlfind
@@ -1576,8 +1554,6 @@ libxcdevobjfolder=$libxcdevobjfolder
 dlfindobjfolder=$dlfindobjfolder
 dftd3objfolder=$dftd3objfolder
 mainobjfolder=$QUICK_HOME/build/obj/$buildtype/main
-blasobjfolder=$blasobjfolder
-lapackobjfolder=$lapackobjfolder
 libfolder=$QUICK_HOME/build/lib/$buildtype
 inclfolder=$QUICK_HOME/build/include/$buildtype
 
@@ -1686,7 +1662,6 @@ installfolder=$quick_prefix
 
 # source directories
 subfolder=$QUICK_HOME/src/subs
-blasfolder=$QUICK_HOME/src/blas
 lapackfolder=$QUICK_HOME/src/lapack
 libxcfolder=$QUICK_HOME/src/libxc
 dlfindfolder=$QUICK_HOME/src/dlfind
@@ -1702,9 +1677,30 @@ EOF
 #  ! Generate quick.rc in install directory                              !
 #  !---------------------------------------------------------------------!
 cat > "$quick_prefix/quick.rc" << EOF
-export QUICK_INSTALL=$quick_prefix
-export QUICK_BASIS=\$QUICK_INSTALL/basis
-export PATH=\$QUICK_INSTALL/bin:\$PATH
+# Source this script to add the variables necessary to use QUICK to your shell.
+# This script must be located in the QUICK bin folder!
+
+# determine file path of this script (credit http://unix.stackexchange.com/questions/96203/find-location-of-sourced-shell-script)
+if [ -n "\$BASH_SOURCE" ]; then
+    this_script="\$BASH_SOURCE"
+elif [ -n "\$DASH_SOURCE" ]; then
+    this_script="\$DASH_SOURCE"
+elif [ -n "\$ZSH_VERSION" ]; then
+    setopt function_argzero
+    this_script="\$0"
+elif eval '[[ -n \${.sh.file} ]]' 2>/dev/null; then
+    eval 'this_script=\${.sh.file}'
+else
+    echo 1>&2 "Unsupported shell. Please use bash, dash, ksh93 or zsh."
+    exit 2
+fi
+
+export QUICK_INSTALL=\$(cd "\$(dirname "\$this_script")"; pwd)
+export QUICK_BASIS="\$QUICK_INSTALL/basis"
+# prepend to search paths for QUICK executables and library files
+export PATH="\$QUICK_INSTALL/bin:\$PATH"
+export LIBRARY_PATH="\$QUICK_INSTALL/lib:\$QUICK_INSTALL/lib64:\$LIBRARY_PATH"
+export LD_LIBRARY_PATH="\$QUICK_INSTALL/lib:\$QUICK_INSTALL/lib64:\$LD_LIBRARY_PATH"
 EOF
 
 if [ "$shared" = 'yes' ]; then

quick-cmake/quick.rc

@@ -19,6 +19,6 @@ fi
 export QUICK_INSTALL=$(cd "$(dirname "$this_script")"; pwd)
 export QUICK_BASIS="$QUICK_INSTALL/basis"
 # prepend to search paths for QUICK executables and library files
-export PATH="$QUICK_INSTALL/bin":$PATH
-export LIBRARY_PATH="$QUICK_INSTALL/lib":$LIBRARY_PATH
-export LD_LIBRARY_PATH="$QUICK_INSTALL/lib":$LD_LIBRARY_PATH
+export PATH="$QUICK_INSTALL/bin:$PATH"
+export LIBRARY_PATH="$QUICK_INSTALL/lib:$QUICK_INSTALL/lib64:$LIBRARY_PATH"
+export LD_LIBRARY_PATH="$QUICK_INSTALL/lib:$QUICK_INSTALL/lib64:$LD_LIBRARY_PATH"