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configure.ac
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configure.ac
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define([libint_mmm_version],[2.9.0])
define([libint_buildid],[])
define([libint_so_version],[2:3:0])
dnl --------- Begin ---------
dnl Process this file with autoconf to produce a configure script.
define([AC_CACHE_LOAD], )dnl for debugging configure.in
define([AC_CACHE_SAVE], )dnl for debugging configure.in
AC_PREREQ([2.68])
AC_INIT([Libint2],[libint_mmm_version],[libint@valeyev.net],[libint2])
AC_CONFIG_SRCDIR(src/bin/libint/rr.h)
AC_CONFIG_HEADERS(include/libint2/config.h)
AC_CONFIG_AUX_DIR(bin)
AC_CONFIG_MACRO_DIR([lib/autoconf])
dnl --- Compiling C++ only ---
AC_LANG(C++)
AC_CANONICAL_TARGET
AC_DEFINE_UNQUOTED(LIBINT_HOST_ARCH, "$host")
AC_DEFINE_UNQUOTED(LIBINT_TARGET_ARCH, "$target")
define([default_prefix_dash],ifelse(libint_buildid, ,[],[-]))
define([default_prefix],"/usr/local")
LIBINT_MMM_VERSION=libint_mmm_version
LIBINT_BUILDID=libint_buildid
AC_SUBST(LIBINT_MMM_VERSION)
AC_SUBST(LIBINT_BUILDID)
changequote(<<, >>)dnl
LIBINT_MAJOR_VERSION=`echo $LIBINT_MMM_VERSION|sed 's/\([0-9]*\)\.[0-9]*\.[0-9]*/\1/'`
LIBINT_MINOR_VERSION=`echo $LIBINT_MMM_VERSION|sed 's/[0-9]*\.\([0-9]*\)\.[0-9]*/\1/'`
LIBINT_MICRO_VERSION=`echo $LIBINT_MMM_VERSION|sed 's/[0-9]*\.[0-9]*\.\([0-9]*\)/\1/'`
changequote([, ])dnl
AC_DEFINE_UNQUOTED(LIBINT_MAJOR_VERSION,$LIBINT_MAJOR_VERSION)
AC_DEFINE_UNQUOTED(LIBINT_MINOR_VERSION,$LIBINT_MINOR_VERSION)
AC_DEFINE_UNQUOTED(LIBINT_MICRO_VERSION,$LIBINT_MICRO_VERSION)
AC_SUBST(LIBINT_MAJOR_VERSION)
AC_SUBST(LIBINT_MINOR_VERSION)
AC_SUBST(LIBINT_MICRO_VERSION)
LIBINT_SO_VERSION=libint_so_version
AC_SUBST(LIBINT_SO_VERSION)
dnl --------- Features ---------
AC_ARG_WITH(api-prefix,
AS_HELP_STRING([--with-api-prefix],[Prepend this string to every name in the library API (except for the types).]),
[
AC_DEFINE_UNQUOTED(LIBINT_API_PREFIX,"$withval")
echo Using API prefix: $withval
])
LIBINT_CGSHELL_ORDERING_STANDARD=1
LIBINT_CGSHELL_ORDERING_INTV3=2
LIBINT_CGSHELL_ORDERING_GAMESS=3
LIBINT_CGSHELL_ORDERING_ORCA=4
LIBINT_CGSHELL_ORDERING_BAGEL=5
libint_cgshell_ordering=standard
AC_ARG_WITH(cartgauss-ordering,
[ --with-cartgauss-ordering
Use one of the following known orderings for shells of cartesian Gaussians:
standard -- standard ordering (xxx, xxy, xxz, xyy, xyz, xzz, yyy, ...)
intv3 -- intv3 ordering (yyy, yyz, yzz, zzz, xyy, xyz, xzz, xxy, xxz, xxx)
gamess -- GAMESS ordering (xxx, yyy, zzz, xxy, xxz, yyx, yyz, zzx, zzy, xyz)
orca -- ORCA ordering (hydrid between GAMESS and standard)
bagel -- axis-permuted version of intv3 (xxx, xxy, xyy, yyy, xxz, xyz, yyz, xzz, yzz, zzz)
The default is standard.],
[
libint_cgshell_ordering=$withval
])
AC_MSG_RESULT([Using $libint_cgshell_ordering ordering of cartesian Gaussians])
case $libint_cgshell_ordering in
standard)
libint_cgshell_ordering=$LIBINT_CGSHELL_ORDERING_STANDARD
;;
intv3)
libint_cgshell_ordering=$LIBINT_CGSHELL_ORDERING_INTV3
;;
gamess)
libint_cgshell_ordering=$LIBINT_CGSHELL_ORDERING_GAMESS
;;
orca)
libint_cgshell_ordering=$LIBINT_CGSHELL_ORDERING_ORCA
;;
bagel)
libint_cgshell_ordering=$LIBINT_CGSHELL_ORDERING_BAGEL
;;
*)
AC_MSG_ERROR([Invalid value for --with-cartgauss-ordering ($withval)])
;;
esac
AC_DEFINE_UNQUOTED(LIBINT_CGSHELL_ORDERING,$libint_cgshell_ordering)
AC_DEFINE_UNQUOTED(LIBINT_CGSHELL_ORDERING_STANDARD,$LIBINT_CGSHELL_ORDERING_STANDARD)
AC_DEFINE_UNQUOTED(LIBINT_CGSHELL_ORDERING_INTV3,$LIBINT_CGSHELL_ORDERING_INTV3)
AC_DEFINE_UNQUOTED(LIBINT_CGSHELL_ORDERING_GAMESS,$LIBINT_CGSHELL_ORDERING_GAMESS)
AC_DEFINE_UNQUOTED(LIBINT_CGSHELL_ORDERING_ORCA,$LIBINT_CGSHELL_ORDERING_ORCA)
AC_DEFINE_UNQUOTED(LIBINT_CGSHELL_ORDERING_BAGEL,$LIBINT_CGSHELL_ORDERING_BAGEL)
LIBINT_SHGSHELL_ORDERING_STANDARD=1
LIBINT_SHGSHELL_ORDERING_GAUSSIAN=2
libint_shgshell_ordering=standard
AC_ARG_WITH(shgauss-ordering,
[ --with-shgauss-ordering
Use one of the following known orderings for shells of solid harmonic Gaussians:
standard -- standard ordering (-l, -l+1 ... l)
gaussian -- the Gaussian ordering (0, 1, -1, 2, -2, ... l, -l)
The default is standard.],
[
libint_shgshell_ordering=$withval
])
AC_MSG_RESULT([Using $libint_shgshell_ordering ordering of solid harmonic Gaussians])
case $libint_shgshell_ordering in
standard)
libint_shgshell_ordering=$LIBINT_SHGSHELL_ORDERING_STANDARD
;;
gaussian)
libint_shgshell_ordering=$LIBINT_SHGSHELL_ORDERING_GAUSSIAN
;;
*)
AC_MSG_ERROR([Invalid value for --with-solidharmgauss-ordering ($withval)])
;;
esac
AC_DEFINE_UNQUOTED(LIBINT_SHGSHELL_ORDERING,$libint_shgshell_ordering)
AC_DEFINE_UNQUOTED(LIBINT_SHGSHELL_ORDERING_STANDARD,$LIBINT_SHGSHELL_ORDERING_STANDARD)
AC_DEFINE_UNQUOTED(LIBINT_SHGSHELL_ORDERING_GAUSSIAN,$LIBINT_SHGSHELL_ORDERING_GAUSSIAN)
AC_SUBST(LIBINT_SHGSHELL_ORDERING_STANDARD)
AC_SUBST(LIBINT_SHGSHELL_ORDERING_GAUSSIAN)
AC_SUBST(LIBINT_SHGSHELL_ORDERING,$libint_shgshell_ordering)
LIBINT_SHELL_SET_STANDARD=1 AC_SUBST(LIBINT_SHELL_SET_STANDARD)
LIBINT_SHELL_SET_ORCA=2 AC_SUBST(LIBINT_SHELL_SET_ORCA)
libint_shell_set=standard
AC_ARG_WITH(shell-set,
[ --with-shell-set The library will support computation of shell sets sets subject to these restrictions:
standard -- standard ordering:
for (ab|cd):
l(a) >= l(b),
l(c) >= l(d),
l(a)+l(b) <= l(c)+l(d)
for (b|cd):
l(c) >= l(d)
orca -- ORCA ordering:
for (ab|cd):
l(a) <= l(b),
l(c) <= l(d),
l(a) < l(c) || (l(a) == l(c) && l(b) < l(d))
for (b|cd):
l(c) <= l(d)
The default is standard.],
[
libint_shell_set=$withval
])
AC_MSG_RESULT([Will generate $libint_shell_set shell quartet sets])
case $libint_shell_set in
standard)
libint_shell_set=$LIBINT_SHELL_SET_STANDARD
;;
orca)
libint_shell_set=$LIBINT_SHELL_SET_ORCA
;;
*)
AC_MSG_ERROR([Invalid value for --with-shell-set ($withval)])
;;
esac
LIBINT_SHELL_SET=$libint_shell_set AC_SUBST(LIBINT_SHELL_SET)
AC_DEFINE_UNQUOTED(LIBINT_SHELL_SET,$libint_shell_set)
AC_DEFINE_UNQUOTED(LIBINT_SHELL_SET_STANDARD,$LIBINT_SHELL_SET_STANDARD)
AC_DEFINE_UNQUOTED(LIBINT_SHELL_SET_ORCA,$LIBINT_SHELL_SET_ORCA)
AC_ARG_ENABLE(debug,
AS_HELP_STRING([--enable-debug],[Compile with debugging options]),
[
case $enableval in
yes)
DEBUG=yes
;;
no)
DEBUG=no
;;
opt)
DEBUG=opt
;;
*)
AC_MSG_ERROR([Invalid value for --enable-debug ($enableval)])
;;
esac
],[
DEBUG=no
]
)
# can be used in the future to exclude source directories
EXCLUDED_DIRS=
AC_ARG_ENABLE(1body,
AS_HELP_STRING([--enable-1body=N],[Compile with support for up to N-th derivatives of 1-body integrals]),
[
case $enableval in
yes)
INCLUDE_ONEBODY=0
;;
no)
INCLUDE_ONEBODY=no
;;
*)
if test $enableval -lt 0; then
AC_MSG_ERROR([Invalid value for --enable-1body ($enableval)])
fi
INCLUDE_ONEBODY=$enableval
;;
esac
],[
INCLUDE_ONEBODY=0
]
)
DISABLE_ONEBODY_PROPERTY_DERIVS=1
AC_ARG_ENABLE(1body-property-derivs,
AS_HELP_STRING([--enable-1body-property-derivs],[Enable geometric derivatives of 1-body property integrals (all but overlap, kinetic, elecpot). These derivatives are disabled by default to save compile time.]),
[
case $enableval in
yes)
DISABLE_ONEBODY_PROPERTY_DERIVS=0
;;
esac
])
if test X$DISABLE_ONEBODY_PROPERTY_DERIVS != 0; then
AC_DEFINE(DISABLE_ONEBODY_PROPERTY_DERIVS)
fi
AC_ARG_ENABLE(eri,
AS_HELP_STRING([--enable-eri=N],[Compile with support for up to N-th derivatives of electron repulsion integrals]),
[
case $enableval in
yes)
INCLUDE_ERI=0
;;
no)
INCLUDE_ERI=no
;;
*)
if test $enableval -lt 0; then
AC_MSG_ERROR([Invalid value for --enable-eri ($enableval)])
fi
INCLUDE_ERI=$enableval
;;
esac
],[
INCLUDE_ERI=0
]
)
AC_ARG_ENABLE(eri3,
AS_HELP_STRING([--enable-eri3=N],[Compile with support for up to N-th derivatives of 3-center electron repulsion integrals]),
[
case $enableval in
yes)
INCLUDE_ERI3=0
;;
no)
INCLUDE_ERI3=no
;;
*)
if test $enableval -lt 0; then
AC_MSG_ERROR([Invalid value for --enable-eri3 ($enableval)])
fi
INCLUDE_ERI3=$enableval
;;
esac
],[
INCLUDE_ERI3=no
]
)
AC_ARG_ENABLE(eri2,
AS_HELP_STRING([--enable-eri2=N],[Compile with support for up to N-th derivatives of 2-center electron repulsion integrals]),
[
case $enableval in
yes)
INCLUDE_ERI2=0
;;
no)
INCLUDE_ERI2=no
;;
*)
if test $enableval -lt 0; then
AC_MSG_ERROR([Invalid value for --enable-eri2 ($enableval)])
fi
INCLUDE_ERI2=$enableval
;;
esac
],[
INCLUDE_ERI2=no
]
)
AC_ARG_ENABLE(g12,
AS_HELP_STRING([--enable-g12=N],[Compile with support for N-th derivatives of MP2-F12 energies with Gaussian factors]),
[
case $enableval in
yes)
INCLUDE_G12=0
;;
no)
INCLUDE_G12=no
;;
*)
if test $enableval -lt 0; then
AC_MSG_ERROR([Invalid value for --enable-g12 ($enableval)])
fi
INCLUDE_G12=$enableval
;;
esac
],[
INCLUDE_G12=no
]
)
AC_ARG_ENABLE(g12dkh,
AS_HELP_STRING([--enable-g12dkh=N],[Compile with support for N-th derivatives of DKH-MP2-F12 energies with Gaussian factors]),
[
case $enableval in
yes)
INCLUDE_G12DKH=0
;;
no)
INCLUDE_G12DKH=no
;;
*)
if test $enableval -lt 0; then
AC_MSG_ERROR([Invalid value for --enable-g12dkh ($enableval)])
fi
INCLUDE_G12DKH=$enableval
;;
esac
],[
INCLUDE_G12DKH=no
]
)
LIBINT_HARD_MAX_AM=12
AC_DEFINE_UNQUOTED(LIBINT_HARD_MAX_AM,$LIBINT_HARD_MAX_AM)
LIBINT_MAX_AM=4
AC_ARG_WITH(max-am,
AS_HELP_STRING([--with-max-am=N],[Support Gaussians of angular momentum up to N. Can specify values for each derivative levels as a list N0,N1,N2...]),
[
case $withval in
*,*)
LIBINT_MAX_AM_LIST="$withval"
AC_SUBST(LIBINT_MAX_AM_LIST)
AC_DEFINE_UNQUOTED(LIBINT_MAX_AM_LIST, "$LIBINT_MAX_AM_LIST")
LIBINT_MAX_AM=`echo $LIBINT_MAX_AM_LIST | tr , "\n" | sort -n | tail -n1`
;;
*)
if test $withval -le 0; then
AC_MSG_ERROR([Invalid value for --with-max-am ($withval)])
else
LIBINT_MAX_AM=$withval
fi
if test $LIBINT_MAX_AM -ge $LIBINT_HARD_MAX_AM; then
AC_MSG_ERROR([Value for --with-max-am too high ($withval). Are you sure you know what you are doing?])
fi
;;
esac
]
)
AC_DEFINE_UNQUOTED(LIBINT_MAX_AM,$LIBINT_MAX_AM)
LIBINT_OPT_AM=$((($LIBINT_MAX_AM/2)+1))
AC_ARG_WITH(opt-am,
AS_HELP_STRING([--with-opt-am=N],[Optimize maximally for up to angular momentum N (N <= max-am).]),
[
case $withval in
*,*)
LIBINT_OPT_AM_LIST="$withval"
AC_SUBST(LIBINT_OPT_AM_LIST)
AC_DEFINE_UNQUOTED(LIBINT_OPT_AM_LIST, "$LIBINT_OPT_AM_LIST")
LIBINT_OPT_AM=`echo $LIBINT_OPT_AM_LIST | tr , "\n" | sort -n | tail -n1`
;;
*)
if test $withval -le $LIBINT_MAX_AM; then
LIBINT_OPT_AM=$withval
fi
;;
esac
]
)
AC_DEFINE_UNQUOTED(LIBINT_OPT_AM,$LIBINT_OPT_AM)
ERI_MAX_AM=$LIBINT_MAX_AM
AC_ARG_WITH(eri-max-am,
AS_HELP_STRING([--with-eri-max-am=N],[Support ERIs for Gaussians of angular momentum up to N. Can specify values for each derivative levels as a list N0,N1,N2...]),
[
case $withval in
*,*)
ERI_MAX_AM_LIST="$withval"
AC_SUBST(ERI_MAX_AM_LIST)
AC_DEFINE_UNQUOTED(ERI_MAX_AM_LIST, "$ERI_MAX_AM_LIST")
;;
*)
if test $withval -le 0; then
AC_MSG_ERROR([Invalid value for --with-eri-max-am ($withval)])
else
ERI_MAX_AM=$withval
fi
if test $ERI_MAX_AM -ge $LIBINT_HARD_MAX_AM; then
AC_MSG_ERROR([Value for --with-eri-max-am too high ($withval). Are you sure you know what you are doing?])
fi
AC_SUBST(ERI_MAX_AM)
AC_DEFINE_UNQUOTED(ERI_MAX_AM,$ERI_MAX_AM)
;;
esac
]
)
ERI_OPT_AM=$LIBINT_OPT_AM
AC_ARG_WITH(eri-opt-am,
AS_HELP_STRING([--with-eri-opt-am=N],[Optimize ERIs maximally for up to angular momentum N (N <= max-am). Can specify values for each derivative levels as a list N0,N1,N2...]),
[
case $withval in
*,*)
ERI_OPT_AM_LIST="$withval"
AC_SUBST(ERI_OPT_AM_LIST)
AC_DEFINE_UNQUOTED(ERI_OPT_AM_LIST, "$ERI_OPT_AM_LIST")
;;
*)
if test $withval -le $ERI_MAX_AM; then
ERI_OPT_AM=$withval
AC_SUBST(ERI_OPT_AM)
AC_DEFINE_UNQUOTED(ERI_OPT_AM,$ERI_OPT_AM)
fi
;;
esac
]
)
if test X$INCLUDE_ERI != Xno; then
AC_DEFINE_UNQUOTED(INCLUDE_ERI,$INCLUDE_ERI)
LIBINT_SUPPORTS_ERI=yes
AC_SUBST(LIBINT_SUPPORTS_ERI)
LIBINT_ERI_DERIV=$INCLUDE_ERI
AC_SUBST(LIBINT_ERI_DERIV)
fi
ONEBODY_MAX_AM=$LIBINT_MAX_AM
AC_ARG_WITH(1body-max-am,
AS_HELP_STRING([--with-1body-max-am=N],[Support 1-e ints for Gaussians of angular momentum up to N. Can specify values for each derivative levels as a list N0,N1,N2...]),
[
case $withval in
*,*)
ONEBODY_MAX_AM_LIST="$withval"
AC_SUBST(ONEBODY_MAX_AM_LIST)
AC_DEFINE_UNQUOTED(ONEBODY_MAX_AM_LIST, "$ONEBODY_MAX_AM_LIST")
;;
*)
if test $withval -le 0; then
AC_MSG_ERROR([Invalid value for --with-1body-max-am ($withval)])
else
ONEBODY_MAX_AM=$withval
fi
if test $ONEBODY_MAX_AM -ge $LIBINT_HARD_MAX_AM; then
AC_MSG_ERROR([Value for --with-1body-max-am too high ($withval). Are you sure you know what you are doing?])
fi
AC_SUBST(ONEBODY_MAX_AM)
AC_DEFINE_UNQUOTED(ONEBODY_MAX_AM,$ONEBODY_MAX_AM)
;;
esac
]
)
ONEBODY_OPT_AM=$LIBINT_OPT_AM
AC_ARG_WITH(1body-opt-am,
AS_HELP_STRING([--with-1body-opt-am=N],[Optimize 1-e ints maximally for up to angular momentum N (N <= max-am). Can specify values for each derivative levels as a list N0,N1,N2...]),
[
case $withval in
*,*)
ONEBODY_OPT_AM_LIST="$withval"
AC_SUBST(ONEBODY_OPT_AM_LIST)
AC_DEFINE_UNQUOTED(ONEBODY_OPT_AM_LIST, "$ONEBODY_OPT_AM_LIST")
;;
*)
if test $withval -le $ONEBODY_MAX_AM; then
ONEBODY_OPT_AM=$withval
AC_SUBST(ONEBODY_OPT_AM)
AC_DEFINE_UNQUOTED(ONEBODY_OPT_AM,$ONEBODY_OPT_AM)
fi
;;
esac
]
)
MULTIPOLE_MAX_ORDER=4
AC_ARG_WITH(multipole-max-order,
AS_HELP_STRING([--with-multipole-max-order=N],[Maximum order of spherical multipole integrals. The default is 4. There is no maximum]),
[
case $withval in
*)
MULTIPOLE_MAX_ORDER=$withval
;;
esac
]
)
AC_DEFINE_UNQUOTED(MULTIPOLE_MAX_ORDER,$MULTIPOLE_MAX_ORDER)
if test X$INCLUDE_ONEBODY != Xno; then
AC_DEFINE_UNQUOTED(INCLUDE_ONEBODY,$INCLUDE_ONEBODY)
LIBINT_SUPPORTS_ONEBODY=yes
AC_SUBST(LIBINT_SUPPORTS_ONEBODY)
LIBINT_ONEBODY_DERIV=$INCLUDE_ONEBODY
AC_SUBST(LIBINT_ONEBODY_DERIV)
fi
# check max am for 3-center ERIs, if needed
ERI3_MAX_AM=$LIBINT_MAX_AM
AC_ARG_WITH(eri3-max-am,
AS_HELP_STRING([--with-eri3-max-am=N],[Support 3-center ERIs for Gaussians of angular momentum up to N. Can specify values for each derivative levels as a list N0,N1,N2...]),
[
case $withval in
*,*)
ERI3_MAX_AM_LIST="$withval"
AC_SUBST(ERI3_MAX_AM_LIST)
AC_DEFINE_UNQUOTED(ERI3_MAX_AM_LIST, "$ERI3_MAX_AM_LIST")
;;
*)
if test $withval -le 0; then
AC_MSG_ERROR([Invalid value for --with-eri3-max-am ($withval)])
else
ERI3_MAX_AM=$withval
fi
if test $ERI3_MAX_AM -gt $LIBINT_HARD_MAX_AM; then
AC_MSG_ERROR([Value for --with-eri3-max-am too high ($withval). Are you sure you know what you are doing?])
fi
AC_SUBST(ERI3_MAX_AM)
AC_DEFINE_UNQUOTED(ERI3_MAX_AM,$ERI3_MAX_AM)
;;
esac
]
)
ERI3_OPT_AM=$LIBINT_OPT_AM
AC_ARG_WITH(eri3-opt-am,
AS_HELP_STRING([--with-eri3-opt-am=N],[Optimize 3-center ERIs maximally for up to angular momentum N (N <= max-am). Can specify values for each derivative levels as a list N0,N1,N2...]),
[
case $withval in
*,*)
ERI3_OPT_AM_LIST="$withval"
AC_SUBST(ERI3_OPT_AM_LIST)
AC_DEFINE_UNQUOTED(ERI3_OPT_AM_LIST, "$ERI3_OPT_AM_LIST")
;;
*)
if test $withval -le $ERI3_MAX_AM; then
ERI3_OPT_AM=$withval
AC_SUBST(ERI3_OPT_AM)
AC_DEFINE_UNQUOTED(ERI3_OPT_AM,$ERI3_OPT_AM)
fi
;;
esac
]
)
AC_ARG_ENABLE(eri3-pure-sh,
AS_HELP_STRING([--enable-eri3-pure-sh],[Assume the "unpaired" center of 3-center electron repulsion integrals will be transformed to pure solid harmonics]),
[
case $enableval in
yes)
ERI3_PURE_SH=yes
;;
no)
ERI3_PURE_SH=no
;;
esac
],[
ERI3_PURE_SH=no
]
)
if test X$INCLUDE_ERI3 != Xno; then
AC_DEFINE_UNQUOTED(INCLUDE_ERI3,$INCLUDE_ERI3)
if test X$ERI3_PURE_SH != Xno; then
AC_DEFINE(ERI3_PURE_SH)
fi
fi
# check max am for 2-center ERIs, if needed
ERI2_MAX_AM=$LIBINT_MAX_AM
AC_ARG_WITH(eri2-max-am,
AS_HELP_STRING([--with-eri2-max-am=N],[Support 2-center ERIs for Gaussians of angular momentum up to N. Can specify values for each derivative levels as a list N0,N1,N2...]),
[
case $withval in
*,*)
ERI2_MAX_AM_LIST="$withval"
AC_SUBST(ERI2_MAX_AM_LIST)
AC_DEFINE_UNQUOTED(ERI2_MAX_AM_LIST, "$ERI2_MAX_AM_LIST")
;;
*)
if test $withval -le 0; then
AC_MSG_ERROR([Invalid value for --with-eri2-max-am ($withval)])
else
ERI2_MAX_AM=$withval
fi
if test $ERI2_MAX_AM -gt $LIBINT_HARD_MAX_AM; then
AC_MSG_ERROR([Value for --with-eri2-max-am too high ($withval). Are you sure you know what you are doing?])
fi
AC_SUBST(ERI2_MAX_AM)
AC_DEFINE_UNQUOTED(ERI2_MAX_AM,$ERI2_MAX_AM)
;;
esac
]
)
ERI2_OPT_AM=$LIBINT_OPT_AM
AC_ARG_WITH(eri2-opt-am,
AS_HELP_STRING([--with-eri2-opt-am=N],[Optimize 2-center ERIs maximally for up to angular momentum N (N <= max-am). Can specify values for each derivative levels as a list N0,N1,N2...]),
[
case $withval in
*,*)
ERI2_OPT_AM_LIST="$withval"
AC_SUBST(ERI2_OPT_AM_LIST)
AC_DEFINE_UNQUOTED(ERI2_OPT_AM_LIST, "$ERI2_OPT_AM_LIST")
;;
*)
if test $withval -le $ERI2_MAX_AM; then
ERI2_OPT_AM=$withval
AC_SUBST(ERI2_OPT_AM)
AC_DEFINE_UNQUOTED(ERI2_OPT_AM,$ERI2_OPT_AM)
fi
;;
esac
]
)
AC_ARG_ENABLE(eri2-pure-sh,
AS_HELP_STRING([--enable-eri2-pure-sh],[Assume the 2-center electron repulsion integrals will be transformed to pure solid harmonics]),
[
case $enableval in
yes)
ERI2_PURE_SH=yes
;;
no)
ERI2_PURE_SH=no
;;
esac
],[
ERI2_PURE_SH=no
]
)
if test X$INCLUDE_ERI2 != Xno; then
AC_DEFINE_UNQUOTED(INCLUDE_ERI2,$INCLUDE_ERI2)
if test X$ERI2_PURE_SH != Xno; then
AC_DEFINE(ERI2_PURE_SH)
fi
fi
# check max am for G12 integrals, if needed
G12_MAX_AM=$LIBINT_MAX_AM
AC_ARG_WITH(g12-max-am,
AS_HELP_STRING([--with-g12-max-am=N],[Support integrals for G12 methods of angular momentum up to N.]),
if test $withval -le 0; then
AC_MSG_ERROR([Invalid value for --with-g12-max-am ($withval)])
else
G12_MAX_AM=$withval
fi
)
G12_OPT_AM=$LIBINT_OPT_AM
AC_ARG_WITH(g12-opt-am,
AS_HELP_STRING([--with-g12-opt-am=N],[Optimize G12 integrals for up to angular momentum N (N <= max-am).]),
if test $withval -le $G12_MAX_AM; then
G12_OPT_AM=$withval
fi
)
AC_ARG_ENABLE(t1g12-support,
AS_HELP_STRING([--disable-t1g12-support],[Libint will not support [Ti,G12] integrals]),
[
case $enableval in
yes)
SUPPORT_T1G12=1
;;
no)
SUPPORT_T1G12=0
;;
*)
SUPPORT_T1G12=$enableval
;;
esac
],[
SUPPORT_T1G12=1
]
)
AC_ARG_ENABLE(composite-evaluators,
AS_HELP_STRING([--disable-composite-evaluators],[Libint will not use composite evaluators (i.e. every evaluator wil compute one integral type only)]),
[
case $enableval in
yes)
LIBINT_USE_COMPOSITE_EVALUATORS=1
AC_MSG_RESULT([Will generate composite evaluators for multiple integral types])
;;
no)
LIBINT_USE_COMPOSITE_EVALUATORS=0
AC_MSG_RESULT([Will generate separate evaluators for each integral type])
;;
*)
LIBINT_USE_COMPOSITE_EVALUATORS=$enableval
;;
esac
],[
LIBINT_USE_COMPOSITE_EVALUATORS=1
AC_MSG_RESULT([Will generate composite evaluators for multiple integral types])
]
)
AC_DEFINE_UNQUOTED(LIBINT_USE_COMPOSITE_EVALUATORS,$LIBINT_USE_COMPOSITE_EVALUATORS)
if test "X$INCLUDE_G12" != "Xno"; then
AC_DEFINE_UNQUOTED(INCLUDE_G12,$INCLUDE_G12)
AC_SUBST(G12_MAX_AM)
AC_SUBST(G12_OPT_AM)
AC_SUBST(SUPPORT_T1G12)
AC_DEFINE_UNQUOTED(G12_MAX_AM,$G12_MAX_AM)
AC_DEFINE_UNQUOTED(G12_OPT_AM,$G12_OPT_AM)
AC_DEFINE_UNQUOTED(SUPPORT_T1G12,$SUPPORT_T1G12)
fi
# check max am for G12DKH integrals, if needed
G12DKH_MAX_AM=$LIBINT_MAX_AM
AC_ARG_WITH(g12dkh-max-am,
AS_HELP_STRING([--with-g12dkh-max-am=N],[Support integrals for relativistic G12 methods of angular momentum up to N.]),
if test $withval -le 0; then
AC_MSG_ERROR([Invalid value for --with-g12dkh-max-am ($withval)])
else
G12DKH_MAX_AM=$withval
fi
)
G12DKH_OPT_AM=$LIBINT_OPT_AM
AC_ARG_WITH(g12dkh-opt-am,
AS_HELP_STRING([--with-g12dkh-opt-am=N],[Optimize G12DKH integrals for up to angular momentum N (N <= max-am).]),
if test $withval -le $G12DKH_MAX_AM; then
G12DKH_OPT_AM=$withval
fi
)
if test "X$INCLUDE_G12DKH" != "Xno"; then
AC_DEFINE_UNQUOTED(INCLUDE_G12DKH,$INCLUDE_G12DKH)
AC_SUBST(G12DKH_MAX_AM)
AC_SUBST(G12DKH_OPT_AM)
AC_DEFINE_UNQUOTED(G12DKH_MAX_AM,$G12DKH_MAX_AM)
AC_DEFINE_UNQUOTED(G12DKH_OPT_AM,$G12DKH_OPT_AM)
fi
LIBINT_UNROLLING_THRESHOLD=100
AC_ARG_ENABLE(unrolling,
AS_HELP_STRING([--enable-unrolling],[Unroll shell sets into integrals (--enable-unrolling=S will unroll shell sets larger than S).]),
[
case $enableval in
yes)
LIBINT_UNROLLING_THRESHOLD=1000000000
;;
no)
LIBINT_UNROLLING_THRESHOLD=
AC_MSG_RESULT([Shell sets will not be unrolled])
;;
*)
LIBINT_UNROLLING_THRESHOLD=$enableval
;;
esac
])
if test X$LIBINT_UNROLLING_THRESHOLD != X; then
if test X$LIBINT_UNROLLING_THRESHOLD = X1000000000; then
AC_MSG_RESULT([All shell sets will be unrolled])
else
AC_MSG_RESULT([Shell sets will be unrolled up to size $LIBINT_UNROLLING_THRESHOLD])
fi
AC_DEFINE_UNQUOTED(LIBINT_ENABLE_UNROLLING, $LIBINT_UNROLLING_THRESHOLD)
fi
AC_ARG_ENABLE(generic-code,
AS_HELP_STRING([--enable-generic-code],[Use manually-written generic code.]),
[
case $enableval in
yes)
AC_DEFINE(LIBINT_ENABLE_GENERIC_CODE)
AC_MSG_RESULT([Generic RR code will be used])
;;
no)
AC_MSG_RESULT([Generic RR code will not be used])
;;
esac
])
LIBINT_VECTOR_LENGTH=1
AC_ARG_WITH(vector-length,
AS_HELP_STRING([--with-vector-length=N],[Compute integrals in vectors of length N.]),
[
if test $withval -gt 0; then
LIBINT_VECTOR_LENGTH=$withval
AC_DEFINE_UNQUOTED(LIBINT_VECTOR_LENGTH,$withval)
AC_MSG_RESULT([Using vector length: $withval])
fi
])
if test $LIBINT_VECTOR_LENGTH -gt 1; then
LIBINT_VECTOR_METHOD=block
AC_ARG_WITH(vector-method,
AS_HELP_STRING([--with-vector-method],[Specifies how to vectorize integrals. Allowed values are 'block' (default), and 'line'.]),
[
LIBINT_VECTOR_METHOD=$withval
])
case $LIBINT_VECTOR_METHOD in
block)
;;
line)
;;
*)
AC_MSG_ERROR([Unrecognized vector method: $LIBINT_VECTOR_METHOD])
;;
esac
AC_DEFINE_UNQUOTED(LIBINT_VECTOR_METHOD,"$LIBINT_VECTOR_METHOD")
AC_MSG_RESULT([Using vector method: $LIBINT_VECTOR_METHOD])
fi
AC_ARG_ENABLE(single-evaltype,
AS_HELP_STRING([--enable-single-evaltype],[Generate single evaluator type (i.e. all tasks use the same evaluator)]),
[
if test X$enableval = Xyes; then
enable_single_evaltype=1
else
enable_single_evaltype=0
fi
],
[
enable_single_evaltype=1
]
)
if test X$enable_single_evaltype = X1; then
AC_DEFINE(LIBINT_SINGLE_EVALTYPE)
AC_MSG_RESULT([Will generate single evaluator type])
else
AC_MSG_RESULT([Will generate specialized evaluator types for each task])
AC_MSG_ERROR([Cannot generate specialized evaluator types yet])
fi
libint_generate_gma=0
AC_ARG_ENABLE(fma,
AS_HELP_STRING([--enable-fma],[Generate FMA (fused multiply-add) instructions (CXXGEN must support C++11; to benefit must have FMA-capable hardware and compiler)]),
[
case $enableval in
yes)
libint_generate_gma=1
AC_DEFINE(LIBINT_GENERATE_FMA)
AC_MSG_RESULT([Will generate FMA instructions])
;;
no)
AC_MSG_RESULT([Will not generate FMA instructions])
;;
esac
],
[
AC_MSG_RESULT([Will not generate FMA instructions])
])
AC_ARG_ENABLE(accum-ints,
AS_HELP_STRING([--enable-accum-ints],[Accumulate integrals to the buffer, rather than copy.]),
[
case $enableval in
yes)
AC_DEFINE(LIBINT_ACCUM_INTS)
AC_MSG_RESULT([Will accumulate integrals to the buffer])
;;
no)
AC_MSG_RESULT([Will copy integrals to the buffer])
;;
esac
],
[
AC_MSG_RESULT([Will copy integrals to the buffer])
])
AC_ARG_ENABLE(flop-counter,
AS_HELP_STRING([--enable-flop-counter],[Support (approximate) FLOP counting by the library. CXXGEN must support C++11!]),
[
case $enableval in
yes)
AC_DEFINE(LIBINT_FLOP_COUNT)
AC_MSG_RESULT([FLOP counter will be supported])
;;
no)
AC_MSG_RESULT([FLOP counter will not be supported])
;;
esac
],
[
AC_MSG_RESULT([FLOP counter will not be supported])
])
AC_ARG_ENABLE(profile,
AS_HELP_STRING([--enable-profile],[Turn on profiling instrumentation of the library. CXXGEN must support C++11!]),
[
case $enableval in
yes)
AC_DEFINE(LIBINT_PROFILE)
AC_MSG_RESULT([Profiling instrumentation enabled (generated code will require C++11)])
;;
no)
AC_MSG_RESULT([Profiling instrumentation disabled])
;;
esac
],
[
AC_MSG_RESULT([Profiling instrumentation disabled])
])
acx_contracted_ints=yes
AC_ARG_ENABLE(contracted-ints,
AS_HELP_STRING([--enable-contracted-ints],[Turn on support for contracted integrals.]),
[
case $enableval in
no)
acx_contracted_ints=no
;;
esac
])
if test "X$acx_contracted_ints" = Xyes; then
AC_DEFINE(LIBINT_CONTRACTED_INTS)
AC_MSG_RESULT([Will support contracted integrals])
else
AC_MSG_RESULT([Will not support contracted integrals])
fi
AC_SUBST(LIBINT_CONTRACTED_INTS, $acx_contracted_ints)
dnl
dnl Preferred strategies for evaluation
dnl
AC_ARG_WITH(eri-strategy,
AS_HELP_STRING([--with-eri-strategy],[Compute ERIs using the following strategy. This option is for experts ONLY.]),
[
case $withval in
OS)
AC_DEFINE_UNQUOTED(LIBINT_ERI_STRATEGY,0)
;;
HGP)
AC_DEFINE_UNQUOTED(LIBINT_ERI_STRATEGY,1)
;;
HL)
AC_DEFINE_UNQUOTED(LIBINT_ERI_STRATEGY,2)
;;
esac
AC_MSG_RESULT([Using ERI strategy: $withval])
],
[AC_DEFINE(LIBINT_ERI_STRATEGY,1)]
)
BUILDID="libint_buildid"
AC_ARG_WITH(build-id,
AS_HELP_STRING([--with-build-id],[Gives an identifier for the build.]),
BUILDID=$withval
)
AC_SUBST(BUILDID)
AC_DEFINE_UNQUOTED(LIBINT_BUILDID,"$BUILDID")
if test "$BUILDID"; then
LIBINT_VERSION="$LIBINT_MMM_VERSION-$BUILDID"
else
LIBINT_VERSION="$LIBINT_MMM_VERSION"
fi
AC_DEFINE_UNQUOTED(LIBINT_VERSION, "$LIBINT_VERSION")
AC_SUBST(LIBINT_VERSION)
ac_default_prefix="/usr/local/libint/$LIBINT_VERSION"
AC_ARG_WITH(cxx,
AS_HELP_STRING([--with-cxx],[Gives the name of the C++ compiler to use.]),
CXX=$withval
)
CXXFLAGS_OPT=
AC_ARG_WITH(cxx-optflags,
AS_HELP_STRING([--with-cxx-optflags],[Gives optimization flags for the C++ compiler.]),
if test "X$withval" != "Xyes" -a "X$withval" != "Xno"; then
CXXFLAGS_OPT=$withval
fi
)
AC_ARG_WITH(cxxgen,
AS_HELP_STRING([--with-cxxgen],[Gives the name of the C++ compiler to compile generated code.]),
CXXGEN=$withval
)
CXXGENFLAGS_OPT=
AC_ARG_WITH(cxxgen-optflags,
AS_HELP_STRING([--with-cxxgen-optflags],[Gives optimization flags for the C++ compiler for generated source.]),
if test "X$withval" != "Xyes" -a "X$withval" != "Xno"; then
CXXGENFLAGS_OPT=$withval