Added configure scripts

Makefile.in

@@ -4,11 +4,11 @@
 # Clear suffix list
 .SUFFIXES:
 
-package = qmckl
+package = @PACKAGE_TARNAME@
-version = 0.1-alpha
+version = @PACKAGE_VERSION@
 tarname = $(package)
 distdir = $(tarname)-$(version)
-prefix  = /usr/local
+prefix  = @prefix@
 
 QMCKL_ROOT=$(CURDIR)
 shared_lib=$(QMCKL_ROOT)/lib/libqmckl.so
@@ -47,14 +47,19 @@ $(distdir): $(qmckl_h) $(qmckl_f) $(static_lib) $(shared_lib) src/Makefile.gener
 	mkdir -p $(distdir)/man
 	cp $(QMCKL_ROOT)/munit/munit.h munit/munit.c $(distdir)/munit/
 	cp $(QMCKL_ROOT)/src/*.c src/*.h src/*.f90 $(distdir)/src/
-	cp $(QMCKL_ROOT)/src/Makefile.generated $(distdir)/src/Makefile
+	cp $(QMCKL_ROOT)/src/Makefile.generated.in $(distdir)/src/Makefile.in
+	cp $(QMCKL_ROOT)/config.h.in $(distdir)/config.h.in
 	cp $(qmckl_h) $(distdir)/include
-	cp $(QMCKL_ROOT)/Makefile $(distdir)/
+	cp $(QMCKL_ROOT)/Makefile.in $(distdir)/
 	cp $(QMCKL_ROOT)/share/doc/qmckl/html/*.html $(distdir)/share/doc/qmckl/html/
 	cp $(QMCKL_ROOT)/share/doc/qmckl/html/*.css  $(distdir)/share/doc/qmckl/html/
 	cp $(QMCKL_ROOT)/share/doc/qmckl/text/*.txt  $(distdir)/share/doc/qmckl/text/
 	cp $(qmckl_f) $(distdir)/share/qmckl/fortran/
+	cp $(QMCKL_ROOT)/configure.ac.dist $(distdir)/configure.ac
+	cp $(QMCKL_ROOT)/qmckl.pc.in $(distdir)/qmckl.pc.in
+	cp -r $(QMCKL_ROOT)/m4 $(distdir)/m4
 	mkdir -p $(distdir)/lib
+	cd $(distdir) && ../autogen.sh
 
 
 FORCE:
@@ -64,6 +69,7 @@ FORCE:
 
 distcheck: $(distdir).tar.gz
 	gzip -cd $(distdir).tar.gz | tar xvf -
+	cd $(distdir) && ./configure --enable-debug
 	cd $(distdir) && $(MAKE) all 
 	cd $(distdir) && $(MAKE) check
 	cd $(distdir) && $(MAKE) DESTDIR=$${PWD}/_inst install

autogen.sh

@@ -0,0 +1,5 @@
+#!/bin/bash
+
+automake --add-missing --copy 2> /dev/null
+autoreconf -i
+

config.h.in

@@ -0,0 +1,240 @@
+/* config.h.in.  Generated from configure.ac by autoheader.  */
+
+/* Define to turn on debugging checks */
+#undef DEBUG
+
+/* Define to use debugging malloc/free */
+#undef DEBUG_MALLOC
+
+/* Define when using the profiler tool */
+#undef ENABLE_PROF
+
+/* Define to 1 if your Fortran compiler doesn't accept -c and -o together. */
+#undef FC_NO_MINUS_C_MINUS_O
+
+/* Define to 1 if you have the <assert.h> header file. */
+#undef HAVE_ASSERT_H
+
+/* Define to 1 if you have the `clock_gettime' function. */
+#undef HAVE_CLOCK_GETTIME
+
+/* Define to 1 if you have the declaration of `strerror_r', and to 0 if you
+   don't. */
+#undef HAVE_DECL_STRERROR_R
+
+/* Define to 1 if you have the `dup2' function. */
+#undef HAVE_DUP2
+
+/* Define to 1 if you have the <errno.h> header file. */
+#undef HAVE_ERRNO_H
+
+/* Define to 1 if you have the <fcntl.h> header file. */
+#undef HAVE_FCNTL_H
+
+/* Define to 1 if you have the `fork' function. */
+#undef HAVE_FORK
+
+/* Define to 1 if you have the `gettimeofday' function. */
+#undef HAVE_GETTIMEOFDAY
+
+/* Define to 1 if you have the <inttypes.h> header file. */
+#undef HAVE_INTTYPES_H
+
+/* Define to 1 if you have the <langinfo.h> header file. */
+#undef HAVE_LANGINFO_H
+
+/* Define to 1 if you have the `efence' library (-lefence). */
+#undef HAVE_LIBEFENCE
+
+/* Define to 1 if you have the `m' library (-lm). */
+#undef HAVE_LIBM
+
+/* Define to 1 if you have the `pthread' library (-lpthread). */
+#undef HAVE_LIBPTHREAD
+
+/* Define to 1 if you have the <limits.h> header file. */
+#undef HAVE_LIMITS_H
+
+/* Define to 1 if you have the <locale.h> header file. */
+#undef HAVE_LOCALE_H
+
+/* Define to 1 if you have the <mach/mach.h> header file. */
+#undef HAVE_MACH_MACH_H
+
+/* Define to 1 if your system has a GNU libc compatible `malloc' function, and
+   to 0 otherwise. */
+#undef HAVE_MALLOC
+
+/* Define to 1 if you have the <malloc.h> header file. */
+#undef HAVE_MALLOC_H
+
+/* Define to 1 if you have the <math.h> header file. */
+#undef HAVE_MATH_H
+
+/* Define to 1 if you have the <memory.h> header file. */
+#undef HAVE_MEMORY_H
+
+/* Define to 1 if you have the `memset' function. */
+#undef HAVE_MEMSET
+
+/* Define to 1 if you have the `nl_langinfo' function. */
+#undef HAVE_NL_LANGINFO
+
+/* Define if OpenMP is enabled */
+#undef HAVE_OPENMP
+
+/* Define to 1 if you have the <pthread.h> header file. */
+#undef HAVE_PTHREAD_H
+
+/* Define to 1 if your system has a GNU libc compatible `realloc' function,
+   and to 0 otherwise. */
+#undef HAVE_REALLOC
+
+/* Define to 1 if you have the `setlocale' function. */
+#undef HAVE_SETLOCALE
+
+/* Define to 1 if you have the <stdbool.h> header file. */
+#undef HAVE_STDBOOL_H
+
+/* Define to 1 if you have the <stdint.h> header file. */
+#undef HAVE_STDINT_H
+
+/* Define to 1 if you have the <stdio.h> header file. */
+#undef HAVE_STDIO_H
+
+/* Define to 1 if you have the <stdlib.h> header file. */
+#undef HAVE_STDLIB_H
+
+/* Define to 1 if you have the `strcasecmp' function. */
+#undef HAVE_STRCASECMP
+
+/* Define to 1 if you have the `strerror' function. */
+#undef HAVE_STRERROR
+
+/* Define to 1 if you have the `strerror_r' function. */
+#undef HAVE_STRERROR_R
+
+/* Define to 1 if you have the <strings.h> header file. */
+#undef HAVE_STRINGS_H
+
+/* Define to 1 if you have the <string.h> header file. */
+#undef HAVE_STRING_H
+
+/* Define to 1 if you have the `strtoul' function. */
+#undef HAVE_STRTOUL
+
+/* Define to 1 if you have the <sys/stat.h> header file. */
+#undef HAVE_SYS_STAT_H
+
+/* Define to 1 if you have the <sys/time.h> header file. */
+#undef HAVE_SYS_TIME_H
+
+/* Define to 1 if you have the <sys/types.h> header file. */
+#undef HAVE_SYS_TYPES_H
+
+/* Define to 1 if you have the <unistd.h> header file. */
+#undef HAVE_UNISTD_H
+
+/* Define to 1 if you have the `vfork' function. */
+#undef HAVE_VFORK
+
+/* Define to 1 if you have the <vfork.h> header file. */
+#undef HAVE_VFORK_H
+
+/* Define to 1 if `fork' works. */
+#undef HAVE_WORKING_FORK
+
+/* Define to 1 if `vfork' works. */
+#undef HAVE_WORKING_VFORK
+
+/* Define to 1 if the system has the type `_Bool'. */
+#undef HAVE__BOOL
+
+/* Define to 1 if your C compiler doesn't accept -c and -o together. */
+#undef NO_MINUS_C_MINUS_O
+
+/* Define to the address where bug reports for this package should be sent. */
+#undef PACKAGE_BUGREPORT
+
+/* Define to the full name of this package. */
+#undef PACKAGE_NAME
+
+/* Define to the full name and version of this package. */
+#undef PACKAGE_STRING
+
+/* Define to the one symbol short name of this package. */
+#undef PACKAGE_TARNAME
+
+/* Define to the home page for this package. */
+#undef PACKAGE_URL
+
+/* Define to the version of this package. */
+#undef PACKAGE_VERSION
+
+/* major version */
+#undef QMCKL_VERSION_MAJOR
+
+/* minor version */
+#undef QMCKL_VERSION_MINOR
+
+/* patch version */
+#undef QMCKL_VERSION_PATCH
+
+/* Define to 1 if you have the ANSI C header files. */
+#undef STDC_HEADERS
+
+/* Define to 1 if strerror_r returns char *. */
+#undef STRERROR_R_CHAR_P
+
+/* Define to use OpenMP threading. */
+#undef USE_OPENMP
+
+/* Define for Solaris 2.5.1 so the uint32_t typedef from <sys/synch.h>,
+   <pthread.h>, or <semaphore.h> is not used. If the typedef were allowed, the
+   #define below would cause a syntax error. */
+#undef _UINT32_T
+
+/* Define for Solaris 2.5.1 so the uint64_t typedef from <sys/synch.h>,
+   <pthread.h>, or <semaphore.h> is not used. If the typedef were allowed, the
+   #define below would cause a syntax error. */
+#undef _UINT64_T
+
+/* Define to `__inline__' or `__inline' if that's what the C compiler
+   calls it, or to nothing if 'inline' is not supported under any name.  */
+#ifndef __cplusplus
+#undef inline
+#endif
+
+/* Define to the type of a signed integer type of width exactly 32 bits if
+   such a type exists and the standard includes do not define it. */
+#undef int32_t
+
+/* Define to the type of a signed integer type of width exactly 64 bits if
+   such a type exists and the standard includes do not define it. */
+#undef int64_t
+
+/* Define to rpl_malloc if the replacement function should be used. */
+#undef malloc
+
+/* Define to `int' if <sys/types.h> does not define. */
+#undef pid_t
+
+/* Define to rpl_realloc if the replacement function should be used. */
+#undef realloc
+
+/* Define to `unsigned int' if <sys/types.h> does not define. */
+#undef size_t
+
+/* Define to `int' if <sys/types.h> does not define. */
+#undef ssize_t
+
+/* Define to the type of an unsigned integer type of width exactly 32 bits if
+   such a type exists and the standard includes do not define it. */
+#undef uint32_t
+
+/* Define to the type of an unsigned integer type of width exactly 64 bits if
+   such a type exists and the standard includes do not define it. */
+#undef uint64_t
+
+/* Define as `fork' if `vfork' does not work. */
+#undef vfork

configure.ac

@@ -1,35 +1,200 @@
-VERSION=[1.0]
+#                                               -*- Autoconf -*-
-AC_SUBST([VERSION])
+# Process this file with autoconf to produce a configure script.
+#
+# configure script for maintainers.
 
-AC_REVISION([c2d02f7 Added DESTDIR in Makefile])
+AC_PREREQ([2.69])
-AC_INIT([QMCkl],[1.0],
+
+AC_INIT([QMCkl],[0.1.1],
         [https://github.com/TREX-CoE/qmckl/issues], [],
         [https://trex-coe.github.io/qmckl/index.html])
 
 AC_CONFIG_SRCDIR([src/README.org])
+AC_CONFIG_HEADERS([config.h])
+AC_CONFIG_MACRO_DIR([m4])
+#AM_MAINTAINER_MODE
 
-AC_LANG_PUSH([C])
+VERSION_MAJOR=`echo ${PACKAGE_VERSION} | cut -d. -f1`
-AC_PROG_CC([gcc icc clang nvcc xlc])
+VERSION_MINOR=`echo ${PACKAGE_VERSION} | cut -d. -f2`
+VERSION_PATCH=`echo ${PACKAGE_VERSION} | cut -d. -f3 | cut -d- -f1`
+AC_DEFINE_UNQUOTED(QMCKL_VERSION_MAJOR, [$VERSION_MAJOR], [major version])
+AC_DEFINE_UNQUOTED(QMCKL_VERSION_MINOR, [$VERSION_MINOR], [minor version])
+AC_DEFINE_UNQUOTED(QMCKL_VERSION_PATCH, [$VERSION_PATCH], [patch version])
 
-AC_CHECK_HEADERS([assert.h errno.h malloc.h math.h pthread.h stdbool.h stdint.h stdio.h stdlib.h string.h])
+#AM_INIT_AUTOMAKE([foreign color-tests parallel-tests silent-rules 1.11])
+#AM_SILENT_RULES(yes)
+#AC_SUBST(SHARED_VERSION_INFO)
+#AM_ENABLE_SHARED(no) dnl shared libs cause too many headaches to be default
+#AC_PROG_LIBTOOL
 
-AC_PROG_FC([ifort gfortran flang nvfortran xlf90],[Fortran])
+AC_LANG(C)
+
+# Checks for programs.
+AC_PROG_CC
+AC_PROG_CC_C_O
+AC_PROG_FC
 AC_PROG_FC_C_O
 AC_FC_SRCEXT([f90])
 AC_FC_FREEFORM
+AC_PROG_INSTALL
+AC_PROG_LN_S
+AC_PROG_CC_C99
+AC_CHECK_PROGS([EMACS],[emacs26 emacs],[no])
+PKG_PROG_PKG_CONFIG()
+PKG_LIBS=""
+PKG_CFLAGS=""
 
-AC_CHECK_HEADER([munit/munit.h], [echo found], [echo not found] )
+if test x${EMACS} == xno ; then
+  AC_MSG_ERROR([
+  --------------------------------------
+  Error: Emacs is required for org-mode.
+  --------------------------------------
+  ])
+fi
 
+# fPIC option
+AC_MSG_CHECKING(whether fPIC compiler option is accepted in C)
+SAVED_CFLAGS="${CFLAGS}"
+CFLAGS="${CFLAGS} -fPIC -Werror"
+AC_COMPILE_IFELSE([AC_LANG_PROGRAM([], [return 0;])],
+    [AC_MSG_RESULT(yes)
+     CFLAGS="${SAVED_CFLAGS} -fPIC"],
+    [AC_MSG_RESULT(no)
+     CFLAGS="${SAVED_CFLAGS}"])
+
+AC_MSG_CHECKING(whether fPIC compiler option is accepted in Fortran)
+FCFLAGS="${FCFLAGS} -fPIC -Werror"
+SAVED_FCFLAGS="${FCFLAGS}"
+AC_LANG_PUSH(Fortran)
+AC_COMPILE_IFELSE([AC_LANG_PROGRAM([], [])],
+    [AC_MSG_RESULT(yes)
+     FCFLAGS="${SAVED_FCFLAGS} -fPIC"],
+    [AC_MSG_RESULT(no)
+     FCFLAGS="${SAVED_FCFLAGS}"])
+AC_LANG_POP()
+
+# Checks for libraries.
+
+AC_FC_LIBRARY_LDFLAGS
+
+AC_CHECK_LIB([m], [sqrt])
+AC_CHECK_HEADERS([assert.h errno.h malloc.h math.h pthread.h stdbool.h stdint.h stdio.h stdlib.h string.h])
+
+## pthread
 AC_CHECK_LIB([pthread], [pthread_create])
 
-AC_SEARCH_LIBS([dgemm], [blas mkl],
+# OpenMP
-                [],
+AC_ARG_WITH(openmp, [AC_HELP_STRING([--with-openmp],[enable OpenMP])], with_omp=$withval, with_omp=no)
-                AC_MSG_ERROR([Unable to find a BLAS library]) )
+if test "x$with_omp" = xyes; then
-
+   AC_DEFINE([USE_OPENMP], [1], [Define to use OpenMP threading.])
-AC_CONFIG_FILES(Makefile)
+   AX_OPENMP([],
+    [AC_MSG_ERROR([Could not find OpenMP flags; configure with --without-openmp])])
+   CFLAGS="${CFLAGS} ${OPENMP_CFLAGS}"
+fi
 
 
+## BLAS
+#AX_BLAS([], [AC_MSG_ERROR([BLAS was not found.])])
+
+## LAPACK
+#AX_LAPACK([], [AC_MSG_ERROR([LAPACK was not found.])])
+
+# Checks for header files.
+
+## qmckl
+AC_CHECK_HEADERS([inttypes.h malloc.h stdint.h stdlib.h string.h strings.h unistd.h])
+
+## munit
+AC_CHECK_FILE([munit/munit.h], [],
+  AC_MSG_ERROR([
+  -------------------------------------------------
+  Error: Git submodule for munit is not downloaded.
+  $ git submodule update --init
+  -------------------------------------------------
+]) )
+
+AC_CHECK_HEADERS([fcntl.h langinfo.h limits.h locale.h mach/mach.h sys/time.h])
+
+# Checks for typedefs, structures, and compiler characteristics.
+
+## qmckl
+AC_CHECK_HEADER_STDBOOL
+AC_TYPE_INT32_T
+AC_TYPE_INT64_T
+AC_TYPE_SIZE_T
+AC_TYPE_UINT32_T
+AC_TYPE_UINT64_T
+
+## munit
+AC_TYPE_PID_T
+AC_C_INLINE
+AC_TYPE_SSIZE_T
+
+# Checks for library functions.
+
+## qmckl
+AC_FUNC_MALLOC
+AC_CHECK_FUNCS([memset strerror])
+
+## munit
+AC_FUNC_REALLOC
+AC_FUNC_STRERROR_R
+AC_FUNC_FORK
+AC_CHECK_FUNCS([clock_gettime dup2 gettimeofday nl_langinfo setlocale strcasecmp strtoul])
+
+# Options.
+
+AC_ARG_ENABLE(debug, [AC_HELP_STRING([--enable-debug],[compile for debugging])], ok=$enableval, ok=no)
+if test "$ok" = "yes"; then
+        if test "$GCC" = "yes"; then
+	        CFLAGS="$CFLAGS \
+-Wall -W -Wbad-function-cast -Wcast-qual \
+-Wpointer-arith -Wcast-align -Wpedantic -Wextra -fmax-errors=3"
+        fi
+        if test "$GFC" = "yes"; then
+	        FCFLAGS="$FCFLAGS \
+-fcheck=all -Waliasing -Wampersand -Wconversion \
+-Wsurprising -ffpe-trap=zero,overflow,underflow \
+-Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation \
+-Wreal-q-constant -Wuninitialized  -fbacktrace -finit-real=nan"
+        fi
+        if test "$FC" = "ifort"; then
+	        FCFLAGS="$FCFLAGS \
+-traceback -check all -debug all -fpe-all=0  -implicitnone"
+        fi
+	AC_DEFINE(DEBUG,1,[Define to turn on debugging checks])
+fi
+
+AC_ARG_ENABLE(debug-malloc, [AC_HELP_STRING([--enable-debug-malloc],[use debug malloc/free])], ok=$enableval, ok=no)
+if test "$ok" = "yes"; then
+	AC_DEFINE(DEBUG_MALLOC,1,[Define to use debugging malloc/free])
+fi
+
+AC_ARG_ENABLE(prof, [AC_HELP_STRING([--enable-prof],[compile for profiling])], ok=$enableval, ok=no)
+if test "$ok" = "yes"; then
+	CFLAGS="${CFLAGS} -pg"
+	AC_DEFINE(ENABLE_PROF,1,[Define when using the profiler tool])
+fi
+
+AC_ARG_WITH(efence, [AC_HELP_STRING([--with-efence],[use ElectricFence library])], ok=$withval, ok=no)
+if test "$ok" = "yes"; then
+	AC_CHECK_LIB(efence, malloc)
+fi
+
+
+#PKG-CONFIG
+#mkl-dynamic-lp64-seq
+
+LIBS="${LAPACK_LIBS} ${BLAS_LIBS} ${LIBS}"
+PKG_LIBS="${PKG_LIBS} ${LIBS}"
+AC_SUBST([PKG_LIBS])
+AC_SUBST([PKG_CFLAGS])
+
+AC_CONFIG_FILES([Makefile
+                qmckl.pc
+                configure.ac.dist
+		src/Makefile.generated
+                src/Makefile])
 
-AC_CHECK_PROGS([HAS_EMACS],[emacs],[])
 
 AC_OUTPUT

configure.ac.dist.in

@@ -0,0 +1,168 @@
+#                                               -*- Autoconf -*-
+# Process this file with autoconf to produce a configure script.
+#
+# configure script for maintainers.
+
+AC_PREREQ([2.69])
+
+AC_INIT([@PACKAGE_NAME@],[@PACKAGE_VERSION@],
+        [@PACKAGE_BUGREPORT@], [],
+        [@PACKAGE_URL@])
+
+AC_CONFIG_SRCDIR([src/qmckl_ao.c])
+AC_CONFIG_HEADERS([config.h])
+AC_CONFIG_MACRO_DIR([m4])
+#AM_MAINTAINER_MODE
+
+VERSION_MAJOR=`echo ${PACKAGE_VERSION} | cut -d. -f1`
+VERSION_MINOR=`echo ${PACKAGE_VERSION} | cut -d. -f2`
+VERSION_PATCH=`echo ${PACKAGE_VERSION} | cut -d. -f3 | cut -d- -f1`
+AC_DEFINE_UNQUOTED(QMCKL_VERSION_MAJOR, [$VERSION_MAJOR], [major version])
+AC_DEFINE_UNQUOTED(QMCKL_VERSION_MINOR, [$VERSION_MINOR], [minor version])
+AC_DEFINE_UNQUOTED(QMCKL_VERSION_PATCH, [$VERSION_PATCH], [patch version])
+
+#AM_INIT_AUTOMAKE([foreign color-tests parallel-tests silent-rules 1.11])
+#AM_SILENT_RULES(yes)
+#AC_SUBST(SHARED_VERSION_INFO)
+#AM_ENABLE_SHARED(no) dnl shared libs cause too many headaches to be default
+#AC_PROG_LIBTOOL
+
+AC_LANG(C)
+
+# Checks for programs.
+AC_PROG_CC
+AC_PROG_CC_C_O
+AC_PROG_FC
+AC_PROG_FC_C_O
+AC_FC_SRCEXT([f90])
+AC_FC_FREEFORM
+AC_PROG_INSTALL
+AC_PROG_LN_S
+AC_PROG_CC_C99
+PKG_PROG_PKG_CONFIG()
+PKG_LIBS=""
+PKG_CFLAGS=""
+
+# fPIC option
+AC_MSG_CHECKING(whether fPIC compiler option is accepted in C)
+SAVED_CFLAGS="${CFLAGS}"
+CFLAGS="${CFLAGS} -fPIC -Werror"
+AC_COMPILE_IFELSE([AC_LANG_PROGRAM([], [return 0;])],
+    [AC_MSG_RESULT(yes)
+     CFLAGS="${SAVED_CFLAGS} -fPIC"],
+    [AC_MSG_RESULT(no)
+     CFLAGS="${SAVED_CFLAGS}"])
+
+AC_MSG_CHECKING(whether fPIC compiler option is accepted in Fortran)
+FCFLAGS="${FCFLAGS} -fPIC -Werror"
+SAVED_FCFLAGS="${FCFLAGS}"
+AC_LANG_PUSH(Fortran)
+AC_COMPILE_IFELSE([AC_LANG_PROGRAM([], [])],
+    [AC_MSG_RESULT(yes)
+     FCFLAGS="${SAVED_FCFLAGS} -fPIC"],
+    [AC_MSG_RESULT(no)
+     FCFLAGS="${SAVED_FCFLAGS}"])
+AC_LANG_POP()
+
+# Checks for libraries.
+
+AC_FC_LIBRARY_LDFLAGS
+
+AC_CHECK_LIB([m], [sqrt])
+AC_CHECK_HEADERS([assert.h errno.h malloc.h math.h pthread.h stdbool.h stdint.h stdio.h stdlib.h string.h])
+
+## pthread
+AC_CHECK_LIB([pthread], [pthread_create])
+
+# OpenMP
+AC_ARG_WITH(openmp, [AC_HELP_STRING([--with-openmp],[enable OpenMP])], with_omp=$withval, with_omp=no)
+if test "x$with_omp" = xyes; then
+   AC_DEFINE([USE_OPENMP], [1], [Define to use OpenMP threading.])
+   AX_OPENMP([],
+    [AC_MSG_ERROR([Could not find OpenMP flags; configure with --without-openmp])])
+   CFLAGS="${CFLAGS} ${OPENMP_CFLAGS}"
+fi
+
+
+## BLAS
+AX_BLAS([], [AC_MSG_ERROR([BLAS was not found.])])
+
+## LAPACK
+AX_LAPACK([], [AC_MSG_ERROR([LAPACK was not found.])])
+
+# Checks for header files.
+
+## qmckl
+AC_CHECK_HEADERS([inttypes.h malloc.h stdint.h stdlib.h string.h strings.h unistd.h])
+
+# Checks for typedefs, structures, and compiler characteristics.
+
+## qmckl
+AC_CHECK_HEADER_STDBOOL
+AC_TYPE_INT32_T
+AC_TYPE_INT64_T
+AC_TYPE_SIZE_T
+AC_TYPE_UINT32_T
+AC_TYPE_UINT64_T
+
+# Checks for library functions.
+
+## qmckl
+AC_FUNC_MALLOC
+AC_CHECK_FUNCS([memset strerror])
+
+# Options.
+
+AC_ARG_ENABLE(debug, [AC_HELP_STRING([--enable-debug],[compile for debugging])], ok=$enableval, ok=no)
+if test "$ok" = "yes"; then
+        if test "$GCC" = "yes"; then
+	        CFLAGS="$CFLAGS \
+-Wall -W -Wbad-function-cast -Wcast-qual \
+-Wpointer-arith -Wcast-align -Wpedantic -Wextra -fmax-errors=3"
+        fi
+        if test "$GFC" = "yes"; then
+	        FCFLAGS="$FCFLAGS \
+-fcheck=all -Waliasing -Wampersand -Wconversion \
+-Wsurprising -ffpe-trap=zero,overflow,underflow \
+-Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation \
+-Wreal-q-constant -Wuninitialized  -fbacktrace -finit-real=nan"
+        fi
+        if test "$FC" = "ifort"; then
+	        FCFLAGS="$FCFLAGS \
+-traceback -check all -debug all -fpe-all=0  -implicitnone"
+        fi
+	AC_DEFINE(DEBUG,1,[Define to turn on debugging checks])
+fi
+
+AC_ARG_ENABLE(debug-malloc, [AC_HELP_STRING([--enable-debug-malloc],[use debug malloc/free])], ok=$enableval, ok=no)
+if test "$ok" = "yes"; then
+	AC_DEFINE(DEBUG_MALLOC,1,[Define to use debugging malloc/free])
+fi
+
+AC_ARG_ENABLE(prof, [AC_HELP_STRING([--enable-prof],[compile for profiling])], ok=$enableval, ok=no)
+if test "$ok" = "yes"; then
+	CFLAGS="${CFLAGS} -pg"
+	AC_DEFINE(ENABLE_PROF,1,[Define when using the profiler tool])
+fi
+
+AC_ARG_WITH(efence, [AC_HELP_STRING([--with-efence],[use ElectricFence library])], ok=$withval, ok=no)
+if test "$ok" = "yes"; then
+	AC_CHECK_LIB(efence, malloc)
+fi
+
+
+#PKG-CONFIG
+#mkl-dynamic-lp64-seq
+
+LIBS="${LAPACK_LIBS} ${BLAS_LIBS} ${LIBS}"
+PKG_LIBS="${PKG_LIBS} ${LIBS}"
+AC_SUBST([PKG_LIBS])
+AC_SUBST([PKG_CFLAGS])
+
+AC_CONFIG_FILES([Makefile
+                 qmckl.pc
+                 src/Makefile
+                ])
+
+
+AC_OUTPUT

m4/ax_blas.m4

@@ -0,0 +1,207 @@
+# ===========================================================================
+#          http://www.gnu.org/software/autoconf-archive/ax_blas.html
+# ===========================================================================
+#
+# SYNOPSIS
+#
+#   AX_BLAS([ACTION-IF-FOUND[, ACTION-IF-NOT-FOUND]])
+#
+# DESCRIPTION
+#
+#   This macro looks for a library that implements the BLAS linear-algebra
+#   interface (see http://www.netlib.org/blas/). On success, it sets the
+#   BLAS_LIBS output variable to hold the requisite library linkages.
+#
+#   To link with BLAS, you should link with:
+#
+#     $BLAS_LIBS $LIBS $FLIBS
+#
+#   in that order. FLIBS is the output variable of the
+#   AC_F77_LIBRARY_LDFLAGS macro (called if necessary by AX_BLAS), and is
+#   sometimes necessary in order to link with F77 libraries. Users will also
+#   need to use AC_F77_DUMMY_MAIN (see the autoconf manual), for the same
+#   reason.
+#
+#   Many libraries are searched for, from ATLAS to CXML to ESSL. The user
+#   may also use --with-blas=<lib> in order to use some specific BLAS
+#   library <lib>. In order to link successfully, however, be aware that you
+#   will probably need to use the same Fortran compiler (which can be set
+#   via the F77 env. var.) as was used to compile the BLAS library.
+#
+#   ACTION-IF-FOUND is a list of shell commands to run if a BLAS library is
+#   found, and ACTION-IF-NOT-FOUND is a list of commands to run it if it is
+#   not found. If ACTION-IF-FOUND is not specified, the default action will
+#   define HAVE_BLAS.
+#
+# LICENSE
+#
+#   Copyright (c) 2008 Steven G. Johnson <stevenj@alum.mit.edu>
+#
+#   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/>.
+#
+#   As a special exception, the respective Autoconf Macro's copyright owner
+#   gives unlimited permission to copy, distribute and modify the configure
+#   scripts that are the output of Autoconf when processing the Macro. You
+#   need not follow the terms of the GNU General Public License when using
+#   or distributing such scripts, even though portions of the text of the
+#   Macro appear in them. The GNU General Public License (GPL) does govern
+#   all other use of the material that constitutes the Autoconf Macro.
+#
+#   This special exception to the GPL applies to versions of the Autoconf
+#   Macro released by the Autoconf Archive. When you make and distribute a
+#   modified version of the Autoconf Macro, you may extend this special
+#   exception to the GPL to apply to your modified version as well.
+
+#serial 12
+
+AU_ALIAS([ACX_BLAS], [AX_BLAS])
+AC_DEFUN([AX_BLAS], [
+AC_PREREQ(2.50)
+AC_REQUIRE([AC_F77_LIBRARY_LDFLAGS])
+ax_blas_ok=no
+
+AC_ARG_WITH(blas,
+	[AS_HELP_STRING([--with-blas=<lib>], [use BLAS library <lib>])])
+case $with_blas in
+	yes | "") ;;
+	no) ax_blas_ok=disable ;;
+	-* | */* | *.a | *.so | *.so.* | *.o) BLAS_LIBS="$with_blas" ;;
+	*) BLAS_LIBS="-l$with_blas" ;;
+esac
+
+# Get fortran linker names of BLAS functions to check for.
+AC_F77_FUNC(sgemm)
+AC_F77_FUNC(dgemm)
+
+ax_blas_save_LIBS="$LIBS"
+LIBS="$LIBS $FLIBS"
+
+# First, check BLAS_LIBS environment variable
+if test $ax_blas_ok = no; then
+if test "x$BLAS_LIBS" != x; then
+	save_LIBS="$LIBS"; LIBS="$BLAS_LIBS $LIBS"
+	AC_MSG_CHECKING([for $sgemm in $BLAS_LIBS])
+	AC_TRY_LINK_FUNC($sgemm, [ax_blas_ok=yes], [BLAS_LIBS=""])
+	AC_MSG_RESULT($ax_blas_ok)
+	LIBS="$save_LIBS"
+fi
+fi
+
+# BLAS linked to by default?  (happens on some supercomputers)
+if test $ax_blas_ok = no; then
+	save_LIBS="$LIBS"; LIBS="$LIBS"
+	AC_MSG_CHECKING([if $sgemm is being linked in already])
+	AC_TRY_LINK_FUNC($sgemm, [ax_blas_ok=yes])
+	AC_MSG_RESULT($ax_blas_ok)
+	LIBS="$save_LIBS"
+fi
+
+# BLAS in OpenBLAS library? (http://xianyi.github.com/OpenBLAS/)
+if test $ax_blas_ok = no; then
+	AC_CHECK_LIB(openblas, $sgemm, [ax_blas_ok=yes
+			                BLAS_LIBS="-lopenblas"])
+fi
+
+# BLAS in ATLAS library? (http://math-atlas.sourceforge.net/)
+if test $ax_blas_ok = no; then
+	AC_CHECK_LIB(atlas, ATL_xerbla,
+		[AC_CHECK_LIB(f77blas, $sgemm,
+		[AC_CHECK_LIB(cblas, cblas_dgemm,
+			[ax_blas_ok=yes
+			 BLAS_LIBS="-lcblas -lf77blas -latlas"],
+			[], [-lf77blas -latlas])],
+			[], [-latlas])])
+fi
+
+# BLAS in PhiPACK libraries? (requires generic BLAS lib, too)
+if test $ax_blas_ok = no; then
+	AC_CHECK_LIB(blas, $sgemm,
+		[AC_CHECK_LIB(dgemm, $dgemm,
+		[AC_CHECK_LIB(sgemm, $sgemm,
+			[ax_blas_ok=yes; BLAS_LIBS="-lsgemm -ldgemm -lblas"],
+			[], [-lblas])],
+			[], [-lblas])])
+fi
+
+# BLAS in Intel MKL library?
+if test $ax_blas_ok = no; then
+	AC_CHECK_LIB(mkl, $sgemm, [ax_blas_ok=yes;BLAS_LIBS="-lmkl -lguide -lpthread"],,[-lguide -lpthread])
+fi
+
+# BLAS in Apple vecLib library?
+if test $ax_blas_ok = no; then
+	save_LIBS="$LIBS"; LIBS="-framework vecLib $LIBS"
+	AC_MSG_CHECKING([for $sgemm in -framework vecLib])
+	AC_TRY_LINK_FUNC($sgemm, [ax_blas_ok=yes;BLAS_LIBS="-framework vecLib"])
+	AC_MSG_RESULT($ax_blas_ok)
+	LIBS="$save_LIBS"
+fi
+
+# BLAS in Alpha CXML library?
+if test $ax_blas_ok = no; then
+	AC_CHECK_LIB(cxml, $sgemm, [ax_blas_ok=yes;BLAS_LIBS="-lcxml"])
+fi
+
+# BLAS in Alpha DXML library? (now called CXML, see above)
+if test $ax_blas_ok = no; then
+	AC_CHECK_LIB(dxml, $sgemm, [ax_blas_ok=yes;BLAS_LIBS="-ldxml"])
+fi
+
+# BLAS in Sun Performance library?
+if test $ax_blas_ok = no; then
+	if test "x$GCC" != xyes; then # only works with Sun CC
+		AC_CHECK_LIB(sunmath, acosp,
+			[AC_CHECK_LIB(sunperf, $sgemm,
+				[BLAS_LIBS="-xlic_lib=sunperf -lsunmath"
+                                 ax_blas_ok=yes],[],[-lsunmath])])
+	fi
+fi
+
+# BLAS in SCSL library?  (SGI/Cray Scientific Library)
+if test $ax_blas_ok = no; then
+	AC_CHECK_LIB(scs, $sgemm, [ax_blas_ok=yes; BLAS_LIBS="-lscs"])
+fi
+
+# BLAS in SGIMATH library?
+if test $ax_blas_ok = no; then
+	AC_CHECK_LIB(complib.sgimath, $sgemm,
+		     [ax_blas_ok=yes; BLAS_LIBS="-lcomplib.sgimath"])
+fi
+
+# BLAS in IBM ESSL library? (requires generic BLAS lib, too)
+if test $ax_blas_ok = no; then
+	AC_CHECK_LIB(blas, $sgemm,
+		[AC_CHECK_LIB(essl, $sgemm,
+			[ax_blas_ok=yes; BLAS_LIBS="-lessl -lblas"],
+			[], [-lblas $FLIBS])])
+fi
+
+# Generic BLAS library?
+if test $ax_blas_ok = no; then
+	AC_CHECK_LIB(blas, $sgemm, [ax_blas_ok=yes; BLAS_LIBS="-lblas"])
+fi
+
+AC_SUBST(BLAS_LIBS)
+
+LIBS="$ax_blas_save_LIBS"
+
+# Finally, execute ACTION-IF-FOUND/ACTION-IF-NOT-FOUND:
+if test x"$ax_blas_ok" = xyes; then
+        ifelse([$1],,AC_DEFINE(HAVE_BLAS,1,[Define if you have a BLAS library.]),[$1])
+        :
+else
+        ax_blas_ok=no
+        $2
+fi
+])dnl AX_BLAS

m4/ax_lapack.m4

@@ -0,0 +1,131 @@
+# ===========================================================================
+#         http://www.gnu.org/software/autoconf-archive/ax_lapack.html
+# ===========================================================================
+#
+# SYNOPSIS
+#
+#   AX_LAPACK([ACTION-IF-FOUND[, ACTION-IF-NOT-FOUND]])
+#
+# DESCRIPTION
+#
+#   This macro looks for a library that implements the LAPACK linear-algebra
+#   interface (see http://www.netlib.org/lapack/). On success, it sets the
+#   LAPACK_LIBS output variable to hold the requisite library linkages.
+#
+#   To link with LAPACK, you should link with:
+#
+#     $LAPACK_LIBS $BLAS_LIBS $LIBS $FLIBS
+#
+#   in that order. BLAS_LIBS is the output variable of the AX_BLAS macro,
+#   called automatically. FLIBS is the output variable of the
+#   AC_F77_LIBRARY_LDFLAGS macro (called if necessary by AX_BLAS), and is
+#   sometimes necessary in order to link with F77 libraries. Users will also
+#   need to use AC_F77_DUMMY_MAIN (see the autoconf manual), for the same
+#   reason.
+#
+#   The user may also use --with-lapack=<lib> in order to use some specific
+#   LAPACK library <lib>. In order to link successfully, however, be aware
+#   that you will probably need to use the same Fortran compiler (which can
+#   be set via the F77 env. var.) as was used to compile the LAPACK and BLAS
+#   libraries.
+#
+#   ACTION-IF-FOUND is a list of shell commands to run if a LAPACK library
+#   is found, and ACTION-IF-NOT-FOUND is a list of commands to run it if it
+#   is not found. If ACTION-IF-FOUND is not specified, the default action
+#   will define HAVE_LAPACK.
+#
+# LICENSE
+#
+#   Copyright (c) 2009 Steven G. Johnson <stevenj@alum.mit.edu>
+#
+#   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/>.
+#
+#   As a special exception, the respective Autoconf Macro's copyright owner
+#   gives unlimited permission to copy, distribute and modify the configure
+#   scripts that are the output of Autoconf when processing the Macro. You
+#   need not follow the terms of the GNU General Public License when using
+#   or distributing such scripts, even though portions of the text of the
+#   Macro appear in them. The GNU General Public License (GPL) does govern
+#   all other use of the material that constitutes the Autoconf Macro.
+#
+#   This special exception to the GPL applies to versions of the Autoconf
+#   Macro released by the Autoconf Archive. When you make and distribute a
+#   modified version of the Autoconf Macro, you may extend this special
+#   exception to the GPL to apply to your modified version as well.
+
+#serial 7
+
+AU_ALIAS([ACX_LAPACK], [AX_LAPACK])
+AC_DEFUN([AX_LAPACK], [
+AC_REQUIRE([AX_BLAS])
+ax_lapack_ok=no
+
+AC_ARG_WITH(lapack,
+        [AS_HELP_STRING([--with-lapack=<lib>], [use LAPACK library <lib>])])
+case $with_lapack in
+        yes | "") ;;
+        no) ax_lapack_ok=disable ;;
+        -* | */* | *.a | *.so | *.so.* | *.o) LAPACK_LIBS="$with_lapack" ;;
+        *) LAPACK_LIBS="-l$with_lapack" ;;
+esac
+
+# Get fortran linker name of LAPACK function to check for.
+AC_F77_FUNC(cheev)
+
+# We cannot use LAPACK if BLAS is not found
+if test "x$ax_blas_ok" != xyes; then
+        ax_lapack_ok=noblas
+        LAPACK_LIBS=""
+fi
+
+# First, check LAPACK_LIBS environment variable
+if test "x$LAPACK_LIBS" != x; then
+        save_LIBS="$LIBS"; LIBS="$LAPACK_LIBS $BLAS_LIBS $LIBS $FLIBS"
+        AC_MSG_CHECKING([for $cheev in $LAPACK_LIBS])
+        AC_TRY_LINK_FUNC($cheev, [ax_lapack_ok=yes], [LAPACK_LIBS=""])
+        AC_MSG_RESULT($ax_lapack_ok)
+        LIBS="$save_LIBS"
+        if test $ax_lapack_ok = no; then
+                LAPACK_LIBS=""
+        fi
+fi
+
+# LAPACK linked to by default?  (is sometimes included in BLAS lib)
+if test $ax_lapack_ok = no; then
+        save_LIBS="$LIBS"; LIBS="$LIBS $BLAS_LIBS $FLIBS"
+        AC_CHECK_FUNC($cheev, [ax_lapack_ok=yes])
+        LIBS="$save_LIBS"
+fi
+
+# Generic LAPACK library?
+for lapack in lapack lapack_rs6k; do
+        if test $ax_lapack_ok = no; then
+                save_LIBS="$LIBS"; LIBS="$BLAS_LIBS $LIBS"
+                AC_CHECK_LIB($lapack, $cheev,
+                    [ax_lapack_ok=yes; LAPACK_LIBS="-l$lapack"], [], [$FLIBS])
+                LIBS="$save_LIBS"
+        fi
+done
+
+AC_SUBST(LAPACK_LIBS)
+
+# Finally, execute ACTION-IF-FOUND/ACTION-IF-NOT-FOUND:
+if test x"$ax_lapack_ok" = xyes; then
+        ifelse([$1],,AC_DEFINE(HAVE_LAPACK,1,[Define if you have LAPACK library.]),[$1])
+        :
+else
+        ax_lapack_ok=no
+        $2
+fi
+])dnl AX_LAPACK

m4/ax_openmp.m4

@@ -0,0 +1,99 @@
+# ===========================================================================
+#         http://www.gnu.org/software/autoconf-archive/ax_openmp.html
+# ===========================================================================
+#
+# SYNOPSIS
+#
+#   AX_OPENMP([ACTION-IF-FOUND[, ACTION-IF-NOT-FOUND]])
+#
+# DESCRIPTION
+#
+#   This macro tries to find out how to compile programs that use OpenMP a
+#   standard API and set of compiler directives for parallel programming
+#   (see http://www-unix.mcs/)
+#
+#   On success, it sets the OPENMP_CFLAGS/OPENMP_CXXFLAGS/OPENMP_F77FLAGS
+#   output variable to the flag (e.g. -omp) used both to compile *and* link
+#   OpenMP programs in the current language.
+#
+#   NOTE: You are assumed to not only compile your program with these flags,
+#   but also link it with them as well.
+#
+#   If you want to compile everything with OpenMP, you should set:
+#
+#     CFLAGS="$CFLAGS $OPENMP_CFLAGS"
+#     #OR#  CXXFLAGS="$CXXFLAGS $OPENMP_CXXFLAGS"
+#     #OR#  FFLAGS="$FFLAGS $OPENMP_FFLAGS"
+#
+#   (depending on the selected language).
+#
+#   The user can override the default choice by setting the corresponding
+#   environment variable (e.g. OPENMP_CFLAGS).
+#
+#   ACTION-IF-FOUND is a list of shell commands to run if an OpenMP flag is
+#   found, and ACTION-IF-NOT-FOUND is a list of commands to run it if it is
+#   not found. If ACTION-IF-FOUND is not specified, the default action will
+#   define HAVE_OPENMP.
+#
+# LICENSE
+#
+#   Copyright (c) 2008 Steven G. Johnson <stevenj@alum.mit.edu>
+#
+#   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/>.
+#
+#   As a special exception, the respective Autoconf Macro's copyright owner
+#   gives unlimited permission to copy, distribute and modify the configure
+#   scripts that are the output of Autoconf when processing the Macro. You
+#   need not follow the terms of the GNU General Public License when using
+#   or distributing such scripts, even though portions of the text of the
+#   Macro appear in them. The GNU General Public License (GPL) does govern
+#   all other use of the material that constitutes the Autoconf Macro.
+#
+#   This special exception to the GPL applies to versions of the Autoconf
+#   Macro released by the Autoconf Archive. When you make and distribute a
+#   modified version of the Autoconf Macro, you may extend this special
+#   exception to the GPL to apply to your modified version as well.
+
+#serial 8
+
+AC_DEFUN([AX_OPENMP], [
+AC_PREREQ(2.59) dnl for _AC_LANG_PREFIX
+
+AC_CACHE_CHECK([for OpenMP flag of _AC_LANG compiler], ax_cv_[]_AC_LANG_ABBREV[]_openmp, [save[]_AC_LANG_PREFIX[]FLAGS=$[]_AC_LANG_PREFIX[]FLAGS
+ax_cv_[]_AC_LANG_ABBREV[]_openmp=unknown
+# Flags to try:  -fopenmp (gcc), -openmp (icc), -mp (SGI & PGI),
+#                -xopenmp (Sun), -omp (Tru64), -qsmp=omp (AIX), none
+ax_openmp_flags="-fopenmp -openmp -mp -xopenmp -omp -qsmp=omp none"
+if test "x$OPENMP_[]_AC_LANG_PREFIX[]FLAGS" != x; then
+  ax_openmp_flags="$OPENMP_[]_AC_LANG_PREFIX[]FLAGS $ax_openmp_flags"
+fi
+for ax_openmp_flag in $ax_openmp_flags; do
+  case $ax_openmp_flag in
+    none) []_AC_LANG_PREFIX[]FLAGS=$save[]_AC_LANG_PREFIX[] ;;
+    *) []_AC_LANG_PREFIX[]FLAGS="$save[]_AC_LANG_PREFIX[]FLAGS $ax_openmp_flag" ;;
+  esac
+  AC_TRY_LINK_FUNC(omp_set_num_threads,
+	[ax_cv_[]_AC_LANG_ABBREV[]_openmp=$ax_openmp_flag; break])
+done
+[]_AC_LANG_PREFIX[]FLAGS=$save[]_AC_LANG_PREFIX[]FLAGS
+])
+if test "x$ax_cv_[]_AC_LANG_ABBREV[]_openmp" = "xunknown"; then
+  m4_default([$2],:)
+else
+  if test "x$ax_cv_[]_AC_LANG_ABBREV[]_openmp" != "xnone"; then
+    OPENMP_[]_AC_LANG_PREFIX[]FLAGS=$ax_cv_[]_AC_LANG_ABBREV[]_openmp
+  fi
+  m4_default([$1], [AC_DEFINE(HAVE_OPENMP,1,[Define if OpenMP is enabled])])
+fi
+])dnl AX_OPENMP

qmckl.pc

@@ -1,12 +0,0 @@
-prefix=/usr
-exec_prefix=${prefix}
-includedir=${exec_prefix}/include
-libdir=${exec_prefix}/lib
-
-Name: QMCkl
-Description: Quantum Monte Carlo kernel library
-URL: https://github.com/trex-coe/qmckl
-Version: 1.0.0
-Cflags:  -I${includedir}
-Libs: -L${libdir} -lqmckl
-Requires.private: blas

qmckl.pc.in

@@ -0,0 +1,13 @@
+prefix=@prefix@
+exec_prefix=@exec_prefix@
+includedir=@includedir@
+libdir=@libdir@
+
+Name: @PACKAGE_NAME@
+Description: Quantum Monte Carlo kernel library
+URL: https://github.com/trex-coe/qmckl
+Version: @PACKAGE_VERSION@
+Cflags:  -I${includedir} @PKG_CFLAGS@
+Libs: -L${libdir} -lqmckl @PKG_LIBS@
+Requires: @PKG_BLAS@
+

src/Makefile

@@ -1,141 +0,0 @@
-# Header                                                          :noexport:
-
-
-# This file was created by tools/Building.org
-
-.POSIX:
-
-# Dependencies
-
-
-LIBS=-lpthread
-
-# Variables
-
-
-QMCKL_ROOT=$(shell dirname $(CURDIR))
-
-shared_lib=$(QMCKL_ROOT)/lib/libqmckl.so
-static_lib=$(QMCKL_ROOT)/lib/libqmckl.a
-qmckl_h=$(QMCKL_ROOT)/include/qmckl.h
-qmckl_f=$(QMCKL_ROOT)/share/qmckl/fortran/qmckl_f.f90
-
-export CC CFLAGS FC FFLAGS LIBS QMCKL_ROOT
-
-ORG_SOURCE_FILES=$(wildcard *.org)
-C_SOURCE_FILES=$(patsubst %.org,%.c,$(ORG_SOURCE_FILES))
-INCLUDE=-I$(QMCKL_ROOT)/include/
-
-# Compiler options
-
-#  GNU, Intel and LLVM compilers are supported. Choose here:
-
-
-COMPILER=GNU
-#COMPILER=INTEL
-#COMPILER=LLVM
-
-# GNU
-
-
-ifeq ($(COMPILER),GNU)
-#----------------------------------------------------------
-CC=gcc -g
-CFLAGS=-fPIC  $(INCLUDE) \
-	-fexceptions -Wall -Werror -Wpedantic -Wextra -fmax-errors=3
-
-FC=gfortran -g
-FFLAGS=-fPIC  $(INCLUDE) \
-	-fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising \
-	-Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation \
-	-Wreal-q-constant -Wuninitialized  -fbacktrace -finit-real=nan \
-	-ffpe-trap=zero,overflow,underflow
-
-LIBS+=-lgfortran -lm
-#----------------------------------------------------------
-endif
-
-# Intel
-
-
-ifeq ($(COMPILER),INTEL)
-#----------------------------------------------------------
-CC=icc -xHost
-CFLAGS=-fPIC -g -O2 $(INCLUDE)
-
-FC=ifort -xHost
-FFLAGS=-fPIC -g -O2 $(INCLUDE)
-
-LIBS+=-lm -lifcore -lirc
-#----------------------------------------------------------
-CC=icc -xHost
-endif
-
-# LLVM
-
-
-ifeq ($(COMPILER),LLVM)
-#----------------------------------------------------------
-CC=clang
-CFLAGS=-fPIC -g -O2 $(INCLUDE)
-
-FC=flang
-FFLAGS=fPIC -g -O2 $(INCLUDE)
-
-LIBS+=-lm
-#----------------------------------------------------------
-endif
-
-# Rules
-
-#    The source files are created during the generation of the file ~Makefile.generated~.
-#    The Makefile.generated is the one that will be distributed with the library.
-
-
-.PHONY: clean shared static doc all check install uninstall
-.SECONDARY: # Needed to keep the produced C and Fortran files
-
-$(shared_lib) $(static_lib): $(qmckl_h) $(qmckl_f) Makefile.generated
-	$(MAKE) -f Makefile.generated $@
-
-install uninstall: Makefile.generated
-	$(MAKE) -f Makefile.generated $@
-
-$(qmckl_f) $(qmckl_h): Makefile.generated
-	$(QMCKL_ROOT)/tools/build_qmckl_h.sh
-
-shared: $(shared_lib)
-static: $(static_lib)
-all: shared static doc check
-
-check: $(static_lib)
-	$(MAKE) -f Makefile.generated check
-
-cppcheck:
-	cppcheck \
-	  --addon=cert \
-	  --enable=warning,style,performance,portability,information \
-	  qmckl_*.c
-
-doc: $(ORG_SOURCE_FILES)
-	$(QMCKL_ROOT)/tools/build_doc.sh
-
-clean:
-	- $(MAKE) -f Makefile.generated clean
-	- $(RM)	test_qmckl_* test_qmckl.c \
-		$(qmckl_h) $(qmckl_f) \
-		qmckl_*.f90 qmckl_*.c qmckl_*.h \
-		Makefile.generated *.html *.txt
-
-veryclean: clean FORCE
-	- $(RM)	$(QMCKL_ROOT)/share/doc/qmckl/html/*.html \
-		$(QMCKL_ROOT)/share/doc/qmckl/text/*.txt
-
-Makefile.generated: Makefile $(QMCKL_ROOT)/tools/create_makefile.sh  $(ORG_SOURCE_FILES) ../tools/Building.org
-	$(QMCKL_ROOT)/tools/create_makefile.sh
-
-
-.SUFFIXES: .org .c
-
-.org.c:
-	$(QMCKL_ROOT)/tools/tangle.sh $<

src/Makefile.generated.in

@@ -0,0 +1,104 @@
+.POSIX:
+.SUFFIXES:
+
+package = @PACKAGE_TARNAME@
+version = @PACKAGE_VERSION@
+
+prefix   = @prefix@
+
+CC    = @CC@
+CFLAGS= @CFLAGS@ -I../munit/ -I../include
+
+FC     = @FC@
+FCFLAGS= @FCFLAGS@ 
+
+OBJECT_FILES=qmckl_f.o qmckl_ao.o qmckl_ao_f.o qmckl_context.o qmckl_distance_f.o qmckl_electron.o qmckl_electron_f.o qmckl_error.o qmckl_memory.o qmckl_numprec.o
+
+TESTS   =  test_qmckl_ao.o test_qmckl_context.o test_qmckl_distance.o test_qmckl_electron.o test_qmckl_error.o test_qmckl_memory.o test_qmckl_numprec.o
+TESTS_F =  test_qmckl_ao_f.o test_qmckl_distance_f.o
+
+LIBS   = @LIBS@
+FCLIBS = @FCLIBS@
+
+QMCKL_ROOT=$(shell dirname $(CURDIR))
+shared_lib=$(QMCKL_ROOT)/lib/libqmckl.so
+static_lib=$(QMCKL_ROOT)/lib/libqmckl.a
+qmckl_h=$(QMCKL_ROOT)/include/qmckl.h
+qmckl_f=$(QMCKL_ROOT)/share/qmckl/fortran/qmckl_f.f90
+munit=$(QMCKL_ROOT)/munit/munit.c
+
+datarootdir=$(prefix)/share
+datadir=$(datarootdir)
+docdir=$(datarootdir)/doc/$(package)
+htmldir=$(docdir)/html
+libdir=$(prefix)/lib
+includedir=$(prefix)/include
+fortrandir=$(datarootdir)/$(package)/fortran
+
+
+shared: $(shared_lib)
+static: $(static_lib)
+
+
+all: shared static
+
+$(shared_lib): $(OBJECT_FILES)
+	$(CC) -shared $(OBJECT_FILES) -o $(shared_lib)
+
+$(static_lib): $(OBJECT_FILES)
+	$(AR) rcs $(static_lib) $(OBJECT_FILES)
+
+
+# Test
+
+qmckl_f.o: $(qmckl_f)
+	$(FC) $(FCFLAGS) -c $(qmckl_f) -o $@
+
+test_qmckl: test_qmckl.c $(qmckl_h) $(static_lib) $(TESTS) $(TESTS_F)
+	$(CC) $(CFLAGS) $(munit) $(TESTS) $(TESTS_F) $(static_lib) $(LIBS) \
+	$(FCLIBS) test_qmckl.c -o $@
+
+test_qmckl_shared: test_qmckl.c $(qmckl_h) $(shared_lib) $(TESTS) $(TESTS_F)
+	$(CC) $(CFLAGS) -Wl,-rpath,$(QMCKL_ROOT)/lib -L$(QMCKL_ROOT)/lib  \
+		$(munit) $(TESTS) $(TESTS_F) -lqmckl $(LIBS) $(FCLIBS) test_qmckl.c -o $@
+
+check: test_qmckl test_qmckl_shared
+	./test_qmckl
+
+clean:
+	$(RM) -- *.o *.mod $(shared_lib) $(static_lib) test_qmckl
+
+
+
+
+install:
+	install -d $(DESTDIR)$(prefix)/lib
+	install -d $(DESTDIR)$(prefix)/include
+	install -d $(DESTDIR)$(prefix)/share/qmckl/fortran
+	install -d $(DESTDIR)$(prefix)/share/doc/qmckl/html/
+	install -d $(DESTDIR)$(prefix)/share/doc/qmckl/text/
+	install    $(shared_lib) $(DESTDIR)$(libdir)/
+	install    $(static_lib) $(DESTDIR)$(libdir)/
+	install    $(qmckl_h) $(DESTDIR)$(includedir)
+	install    $(qmckl_f) $(DESTDIR)$(fortrandir)
+	install    $(QMCKL_ROOT)/share/doc/qmckl/html/*.html $(DESTDIR)$(docdir)/html/
+	install    $(QMCKL_ROOT)/share/doc/qmckl/html/*.css  $(DESTDIR)$(docdir)/html/
+	install    $(QMCKL_ROOT)/share/doc/qmckl/text/*.txt  $(DESTDIR)$(docdir)/text/
+
+uninstall:
+	rm $(DESTDIR)$(libdir)/libqmckl.so
+	rm $(DESTDIR)$(libdir)/libqmckl.a
+	rm $(DESTDIR)$(includedir)/qmckl.h
+	rm -rf $(DESTDIR)$(datarootdir)/$(package)
+	rm -rf $(DESTDIR)$(docdir)
+
+.SUFFIXES: .c .f90 .o
+
+.c.o:
+	$(CC) $(CFLAGS) -c $*.c -o $*.o
+
+.f90.o: qmckl_f.o
+	$(FC) $(FCFLAGS) -c $*.f90 -o $*.o
+
+.PHONY: check cppcheck clean all
+

src/Makefile.in

@@ -0,0 +1,96 @@
+# Header
+
+# We want the Makefile to be POSIX-compliant, such that it works not
+# only with GNU Make.
+
+
+# This file was created by tools/Building.org
+
+.POSIX:
+
+# Compiler options
+
+# Compiler variables are obtained from the configure script (see =configure.ac=)
+
+
+CC      = @CC@
+FC      = @FC@
+CFLAGS  = @CFLAGS@
+FCFLAGS = @FCFLAGS@
+LDFLAGS = @LDFLAGS@
+
+# Variables
+
+
+HAS_CPPCHECK = @HAS_CPPCHECK@
+
+QMCKL_ROOT=$(shell dirname $(CURDIR))
+
+shared_lib=$(QMCKL_ROOT)/lib/libqmckl.so
+static_lib=$(QMCKL_ROOT)/lib/libqmckl.a
+qmckl_h=$(QMCKL_ROOT)/include/qmckl.h
+qmckl_f=$(QMCKL_ROOT)/share/qmckl/fortran/qmckl_f.f90
+
+export CC CFLAGS FC FCFLAGS LIBS QMCKL_ROOT
+
+ORG_SOURCE_FILES=$(wildcard $(QMCKL_ROOT)/*.org)
+C_SOURCE_FILES=$(patsubst %.org,%.c,$(ORG_SOURCE_FILES))
+INCLUDE=-I$(QMCKL_ROOT)/include/
+
+# Rules
+
+# The source files are created during the generation of the file ~Makefile.generated~.
+# The Makefile.generated is the one that will be distributed with the library.
+
+
+.PHONY: clean shared static doc all check install uninstall
+.SECONDARY: # Needed to keep the produced C and Fortran files
+
+$(shared_lib) $(static_lib): $(qmckl_h) $(qmckl_f) Makefile.generated
+	$(MAKE) -f Makefile.generated $@
+
+install uninstall: Makefile.generated
+	$(MAKE) -f Makefile.generated $@
+
+$(qmckl_f) $(qmckl_h): Makefile.generated
+	$(QMCKL_ROOT)/tools/build_qmckl_h.sh
+
+shared: $(shared_lib)
+static: $(static_lib)
+all: shared static doc check
+
+check: $(static_lib)
+	$(MAKE) -f Makefile.generated check
+
+ifeq ($(HAS_CPPCHECK),1)
+cppcheck:
+	cppcheck \
+	--addon=cert \
+	--enable=warning,style,performance,portability,information \
+	qmckl_*.c
+endif
+
+doc: $(ORG_SOURCE_FILES)
+	$(QMCKL_ROOT)/tools/build_doc.sh
+
+clean:
+	- $(MAKE) -f Makefile.generated clean
+	- $(RM)	test_qmckl_* test_qmckl.c \
+		$(qmckl_h) $(qmckl_f) \
+		qmckl_*.f90 qmckl_*.c qmckl_*.h \
+		Makefile.generated *.html *.txt
+
+veryclean: clean FORCE
+	- $(RM)	$(QMCKL_ROOT)/share/doc/qmckl/html/*.html \
+	$(QMCKL_ROOT)/share/doc/qmckl/text/*.txt
+
+Makefile.generated.in: Makefile $(QMCKL_ROOT)/tools/create_makefile.sh  $(ORG_SOURCE_FILES) ../tools/Building.org
+	$(QMCKL_ROOT)/tools/create_makefile.sh
+
+Makefile.generated: Makefile.generated.in 
+	cd .. ; ./config.status
+
+.SUFFIXES: .org .c
+
+.org.c:
+	$(QMCKL_ROOT)/tools/tangle.sh $<

src/qmckl_error.org

@@ -197,7 +197,7 @@ const char* qmckl_string_of_error(const qmckl_exit_code error) {
 }
 
 void qmckl_string_of_error_f(const qmckl_exit_code error, char result[<<MAX_STRING_LENGTH()>>]) {
-  strncpy(result, qmckl_string_of_error(error), <<MAX_STRING_LENGTH()>>);
+  strncpy(result, qmckl_string_of_error(error), <<MAX_STRING_LENGTH()>>-1);
 }
    #+end_src
 
@@ -273,8 +273,8 @@ qmckl_set_error(qmckl_context context,
     assert (ctx != NULL); /* Impossible because the context is valid. */
 
     ctx->error.exit_code = exit_code;
-    strncpy(ctx->error.function, function_name, QMCKL_MAX_FUN_LEN);
+    strncpy(ctx->error.function, function_name, QMCKL_MAX_FUN_LEN-1);
-    strncpy(ctx->error.message, message, QMCKL_MAX_MSG_LEN);
+    strncpy(ctx->error.message, message, QMCKL_MAX_MSG_LEN-1);
   }
   qmckl_unlock(context);
 

tools/Building.org

@@ -89,7 +89,7 @@ Compiler variables are obtained from the configure script (see =configure.ac=)
 CC      = @CC@
 FC      = @FC@
 CFLAGS  = @CFLAGS@
-FFLAGS = @FFLAGS@
+FCFLAGS = @FCFLAGS@
 LDFLAGS = @LDFLAGS@
 
 #+end_src
@@ -106,7 +106,7 @@ static_lib=$(QMCKL_ROOT)/lib/libqmckl.a
 qmckl_h=$(QMCKL_ROOT)/include/qmckl.h
 qmckl_f=$(QMCKL_ROOT)/share/qmckl/fortran/qmckl_f.f90
 
-export CC CFLAGS FC FFLAGS LIBS QMCKL_ROOT
+export CC CFLAGS FC FCFLAGS LIBS QMCKL_ROOT
 
 ORG_SOURCE_FILES=$(wildcard $(QMCKL_ROOT)/*.org)
 C_SOURCE_FILES=$(patsubst %.org,%.c,$(ORG_SOURCE_FILES))
@@ -160,9 +160,11 @@ veryclean: clean FORCE
 	- $(RM)	$(QMCKL_ROOT)/share/doc/qmckl/html/*.html \
 	$(QMCKL_ROOT)/share/doc/qmckl/text/*.txt
 
-Makefile.generated: Makefile $(QMCKL_ROOT)/tools/create_makefile.sh  $(ORG_SOURCE_FILES) ../tools/Building.org
+Makefile.generated.in: Makefile $(QMCKL_ROOT)/tools/create_makefile.sh  $(ORG_SOURCE_FILES) ../tools/Building.org
 	$(QMCKL_ROOT)/tools/create_makefile.sh
 
+Makefile.generated: Makefile.generated.in 
+	cd .. ; ./config.status
 
 .SUFFIXES: .org .c
 
@@ -185,7 +187,7 @@ Makefile.generated: Makefile $(QMCKL_ROOT)/tools/create_makefile.sh  $(ORG_SOURC
 
 <<check_src>>
 
-OUTPUT=Makefile.generated
+OUTPUT=Makefile.generated.in
   #+end_src
 
   We start by tangling all the org-mode files.
@@ -233,24 +235,30 @@ cat << EOF > ${OUTPUT}
 .POSIX:
 .SUFFIXES:
 
-prefix=/usr/local
+package = @PACKAGE_TARNAME@
+version = @PACKAGE_VERSION@
 
-CC=$CC
+prefix   = @prefix@
-CFLAGS=$CFLAGS -I../munit/
 
-FC=$FC
+CC    = @CC@
-FFLAGS=$FFLAGS
+CFLAGS= @CFLAGS@ -I../munit/ -I../include
+
+FC     = @FC@
+FCFLAGS= @FCFLAGS@ 
 
 OBJECT_FILES=$OBJECTS
+
 TESTS   = $TESTS
 TESTS_F = $TESTS_F
 
-LIBS=$LIBS
+LIBS   = @LIBS@
+FCLIBS = @FCLIBS@
 EOF
 
 echo '
 <<rules>>
 ' >> ${OUTPUT}
+
   #+end_src
 
 and the rules:
@@ -264,7 +272,6 @@ qmckl_h=$(QMCKL_ROOT)/include/qmckl.h
 qmckl_f=$(QMCKL_ROOT)/share/qmckl/fortran/qmckl_f.f90
 munit=$(QMCKL_ROOT)/munit/munit.c
 
-package=qmckl
 datarootdir=$(prefix)/share
 datadir=$(datarootdir)
 docdir=$(datarootdir)/doc/$(package)
@@ -290,14 +297,15 @@ $(static_lib): $(OBJECT_FILES)
 # Test
 
 qmckl_f.o: $(qmckl_f)
-	$(FC) $(FFLAGS) -c $(qmckl_f) -o $@
+	$(FC) $(FCFLAGS) -c $(qmckl_f) -o $@
 
 test_qmckl: test_qmckl.c $(qmckl_h) $(static_lib) $(TESTS) $(TESTS_F)
-	$(CC) $(CFLAGS) $(munit) $(TESTS) $(TESTS_F) $(static_lib) $(LIBS) test_qmckl.c -o $@
+	$(CC) $(CFLAGS) $(munit) $(TESTS) $(TESTS_F) $(static_lib) $(LIBS) \
+	$(FCLIBS) test_qmckl.c -o $@
 
 test_qmckl_shared: test_qmckl.c $(qmckl_h) $(shared_lib) $(TESTS) $(TESTS_F)
 	$(CC) $(CFLAGS) -Wl,-rpath,$(QMCKL_ROOT)/lib -L$(QMCKL_ROOT)/lib  \
-		$(munit) $(TESTS) $(TESTS_F) -lqmckl $(LIBS) test_qmckl.c -o $@
+		$(munit) $(TESTS) $(TESTS_F) -lqmckl $(LIBS) $(FCLIBS) test_qmckl.c -o $@
 
 check: test_qmckl test_qmckl_shared
 	./test_qmckl
@@ -335,7 +343,7 @@ uninstall:
 	$(CC) $(CFLAGS) -c $*.c -o $*.o
 
 .f90.o: qmckl_f.o
-	$(FC) $(FFLAGS) -c $*.f90 -o $*.o
+	$(FC) $(FCFLAGS) -c $*.f90 -o $*.o
 
 .PHONY: check cppcheck clean all
   #+end_src

tools/create_makefile.sh

@@ -13,7 +13,7 @@
 
 
 
-OUTPUT=Makefile.generated
+OUTPUT=Makefile.generated.in
 
 
 
@@ -66,19 +66,24 @@ cat << EOF > ${OUTPUT}
 .POSIX:
 .SUFFIXES:
 
-prefix=/usr/local
+package = @PACKAGE_TARNAME@
+version = @PACKAGE_VERSION@
 
-CC=$CC
+prefix   = @prefix@
-CFLAGS=$CFLAGS -I../munit/
 
-FC=$FC
+CC    = @CC@
-FFLAGS=$FFLAGS
+CFLAGS= @CFLAGS@ -I../munit/ -I../include
+
+FC     = @FC@
+FCFLAGS= @FCFLAGS@ 
 
 OBJECT_FILES=$OBJECTS
+
 TESTS   = $TESTS
 TESTS_F = $TESTS_F
 
-LIBS=$LIBS
+LIBS   = @LIBS@
+FCLIBS = @FCLIBS@
 EOF
 
 echo '
@@ -89,7 +94,6 @@ qmckl_h=$(QMCKL_ROOT)/include/qmckl.h
 qmckl_f=$(QMCKL_ROOT)/share/qmckl/fortran/qmckl_f.f90
 munit=$(QMCKL_ROOT)/munit/munit.c
 
-package=qmckl
 datarootdir=$(prefix)/share
 datadir=$(datarootdir)
 docdir=$(datarootdir)/doc/$(package)
@@ -115,14 +119,15 @@ $(static_lib): $(OBJECT_FILES)
 # Test
 
 qmckl_f.o: $(qmckl_f)
-	$(FC) $(FFLAGS) -c $(qmckl_f) -o $@
+	$(FC) $(FCFLAGS) -c $(qmckl_f) -o $@
 
 test_qmckl: test_qmckl.c $(qmckl_h) $(static_lib) $(TESTS) $(TESTS_F)
-	$(CC) $(CFLAGS) $(munit) $(TESTS) $(TESTS_F) $(static_lib) $(LIBS) test_qmckl.c -o $@
+	$(CC) $(CFLAGS) $(munit) $(TESTS) $(TESTS_F) $(static_lib) $(LIBS) \
+	$(FCLIBS) test_qmckl.c -o $@
 
 test_qmckl_shared: test_qmckl.c $(qmckl_h) $(shared_lib) $(TESTS) $(TESTS_F)
 	$(CC) $(CFLAGS) -Wl,-rpath,$(QMCKL_ROOT)/lib -L$(QMCKL_ROOT)/lib  \
-		$(munit) $(TESTS) $(TESTS_F) -lqmckl $(LIBS) test_qmckl.c -o $@
+		$(munit) $(TESTS) $(TESTS_F) -lqmckl $(LIBS) $(FCLIBS) test_qmckl.c -o $@
 
 check: test_qmckl test_qmckl_shared
 	./test_qmckl
@@ -160,7 +165,7 @@ uninstall:
 	$(CC) $(CFLAGS) -c $*.c -o $*.o
 
 .f90.o: qmckl_f.o
-	$(FC) $(FFLAGS) -c $*.f90 -o $*.o
+	$(FC) $(FCFLAGS) -c $*.f90 -o $*.o
 
 .PHONY: check cppcheck clean all
 ' >> ${OUTPUT}