svn commit: r458994 - in head/science/mpqc: . files
Tijl Coosemans
tijl at FreeBSD.org
Sun Jan 14 19:32:52 UTC 2018
Author: tijl
Date: Sun Jan 14 19:32:51 2018
New Revision: 458994
URL: https://svnweb.freebsd.org/changeset/ports/458994
Log:
- Patch configure instead of configure.in so USE_AUTOTOOLS can be removed.
- Use upstream build system instead of do-build and do-install.
- Rename DOCS option DOXYGEN.
- Add EXAMPLES option.
- Depend on MPICH 3 instead of 2.
- Convert to USES=blaslapack.
- Use more option helpers.
- Update pkg-descr.
Added:
head/science/mpqc/files/patch-configure
- copied, changed from r458993, head/science/mpqc/files/patch-__configure.in
Deleted:
head/science/mpqc/files/patch-__configure.in
Modified:
head/science/mpqc/Makefile
head/science/mpqc/pkg-descr
head/science/mpqc/pkg-plist
Modified: head/science/mpqc/Makefile
==============================================================================
--- head/science/mpqc/Makefile Sun Jan 14 19:24:40 2018 (r458993)
+++ head/science/mpqc/Makefile Sun Jan 14 19:32:51 2018 (r458994)
@@ -3,114 +3,82 @@
PORTNAME= mpqc
PORTVERSION= 2.3.1
-PORTREVISION= 30
+PORTREVISION= 31
CATEGORIES= science parallel
MASTER_SITES= SF
MAINTAINER= ports at FreeBSD.org
-COMMENT= Massively Parallel Quantum Computing library and program
+COMMENT= Massively Parallel Quantum Chemistry Program
LIB_DEPENDS= libint.so:science/libint
GNU_CONFIGURE= yes
-USES= fortran gmake libtool perl5 shebangfix tar:bzip2
+CONFIGURE_ARGS= --enable-production \
+ --enable-shared \
+ --with-cc-optflags="${CFLAGS}" \
+ --with-cxx-optflags="${CXXFLAGS}" \
+ --with-sc-datadir=${DATADIR}
+LIBS+= -Wl,--as-needed -lexecinfo -Wl,--no-as-needed
+ALL_TARGET= default
+INSTALL_TARGET= install install_devel
+DESTDIRNAME= installroot
+USES= fortran gmake libtool localbase perl5 shebangfix tar:bzip2
SHEBANG_FILES= src/bin/mpqc/ccarunproc src/bin/mpqc/mpqcrunproc
-USE_AUTOTOOLS= autoconf
USE_LDCONFIG= yes
-CONFIGURE_ARGS+=--with-cc=${CC} \
- --with-cxx=${CXX} \
- --with-f77=${FC} \
- --with-include="-I${LOCALBASE}/include" \
- --with-libdirs="-L${LOCALBASE}/lib ${LDFLAGS}" \
- --with-blas="${BLAS}" \
- --with-lapack="${LAPACK}" \
- --with-coptflags="${CFLAGS}" \
- --with-cxxoptflags="${CXXFLAGS}" \
- --with-f77optflags="${FFLAGS}" \
- --enable-shared \
- --with-sc-datadir=${PREFIX}/share/mpqc/${PORTVERSION}
-
-OPTIONS_DEFINE= DOCS ATLAS ICC MPICH OPTIFLAGS
+OPTIONS_DEFINE= ATLAS DOXYGEN EXAMPLES ICC MPICH OPTIFLAGS
+OPTIONS_DEFAULT= DOXYGEN
OPTIONS_SUB= yes
ICC_DESC= Build with ICC compiler instead
ATLAS_DESC= Link with ATLAS instead of BLAS
-DOCS_DESC= Generate html docs and manpages (heavy dependencies)
-MPICH_DESC= Message-Passing Interface support
+MPICH_DESC= Parallel processing support via MPICH
OPTIFLAGS_DESC= Build with optimized flags
+ATLAS_USES= blaslapack:atlas
+ATLAS_USES_OFF= blaslapack:netlib
+DOXYGEN_CONFIGURE_ENABLE=doxygen-man
+DOXYGEN_BUILD_DEPENDS= doxygen:devel/doxygen \
+ dot:graphics/graphviz
ICC_BUILD_DEPENDS= ${LOCALBASE}/intel_cc_80/bin/icc:lang/icc
-MPICH_LIB_DEPENDS= libmpich.so:net/mpich2
-DOCS_BUILD_DEPENDS= doxygen:devel/doxygen \
- dot:graphics/graphviz \
- ${LOCALBASE}/bin/gsed:textproc/gsed
-DOCS_USE= TEX=latex:build
+MPICH_CONFIGURE_ENABLE= parallel
+MPICH_LIB_DEPENDS= libmpi.so.12:net/mpich
+OPTIFLAGS_CFLAGS= -ffast-math
+OPTIFLAGS_CXXFLAGS= -ffast-math
.include <bsd.port.options.mk>
-.if ${PORT_OPTIONS:MATLAS}
-LIB_DEPENDS+= libatlas.so:math/atlas
-BLAS= -lf77blas
-LAPACK= -lalapack -lcblas
-.else
-LIB_DEPENDS+= libblas.so:math/blas
-LIB_DEPENDS+= liblapack.so:math/lapack
-BLAS= -lblas
-LAPACK= -llapack
-.endif
-
.if ${PORT_OPTIONS:MICC}
CC= ${LOCALBASE}/intel_cc_80/bin/icc
CXX= ${LOCALBASE}/intel_cc_80/bin/icpc
CFLAGS= -O3 -tpp7 -xMKW -Vaxlib
CXXFLAGS= -O3 -tpp7 -xMKW -Vaxlib
-CONFIGURE_ARGS+=--with-libs="-lsvml"
+LIBS+= -lsvml
.endif
-.if ${PORT_OPTIONS:MMPICH}
-CONFIGURE_ARGS+=--enable-always-use-mpi
-CONFIGURE_ENV+= PTHREAD_LIBS=-lpthread
-.endif
+post-patch:
+ @${REINPLACE_CMD} \
+ -e 's/-lblas/${BLASLIB}/' -e 's/-llapack/${LAPACKLIB}/' \
+ -e 's/pthread_join(0,0)/pthread_create(0,0,0,0)/' \
+ ${WRKSRC}/configure
-.if ${PORT_OPTIONS:MOPTIFLAGS}
-CFLAGS+= -O2 -ffast-math
-CXXFLAGS+= -O2 -ffast-math
-.endif
+do-build-DOXYGEN-on:
+ @(cd ${WRKSRC}/doc && ${SETENV} ${MAKE_ENV} ${MAKE_CMD} ${MAKE_ARGS})
-do-build:
- (cd ${WRKSRC} && ${MAKE_CMD})
+do-install-DOXYGEN-on:
+ @(cd ${WRKSRC}/doc && ${SETENV} ${MAKE_ENV} ${MAKE_CMD} ${MAKE_ARGS} \
+ install install_man)
+ ${MV} ${STAGEDIR}${PREFIX}/html ${STAGEDIR}${DOCSDIR}
-do-build-DOCS-on:
- (cd ${WRKSRC}/doc && ${MAKE_CMD})
- ${RM} ${WRKSRC}/doc/man/man1/_*
- ${RM} ${WRKSRC}/doc/man/man3/_*
+do-install-EXAMPLES-on:
+ @(cd ${WRKSRC}/doc && ${SETENV} ${MAKE_ENV} ${MAKE_CMD} ${MAKE_ARGS} \
+ install_samples)
+ ${MV} ${STAGEDIR}${PREFIX}/examples/mp2 ${STAGEDIR}${EXAMPLESDIR}
+ ${RMDIR} ${STAGEDIR}${PREFIX}/examples
-do-install:
- ${MKDIR} ${STAGEDIR}${PREFIX}/share/mpqc/validate
- (cd ${WRKSRC} && ${MAKE_CMD} install installroot=${STAGEDIR:Q})
- (cd ${WRKSRC} && ${MAKE_CMD} install_devel installroot=${STAGEDIR:Q})
- (cd ${WRKSRC}/src/bin/mpqc/validate && \
- ${COPYTREE_SHARE} . ${STAGEDIR}${PREFIX}/share/mpqc/validate)
+post-install:
(cd ${STAGEDIR}${PREFIX}/bin && ${STRIP_CMD} scpr molrender mpqc scls)
${STRIP_CMD} ${STAGEDIR}${PREFIX}/lib/*.so
- cd ${STAGEDIR}${PREFIX}; ${FIND} share/mpqc \
- \( -type f -or -type l \) | ${SORT} >> ${TMPPLIST}
- cd ${STAGEDIR}${PREFIX}; ${FIND} share/mpqc -type d -empty | ${SORT} -r | \
- ${SED} -e 's/^/@dir /g' >> ${TMPPLIST}
-
-do-install-DOCS-on:
- ${MKDIR} ${STAGEDIR}${DOCSDIR}
- (cd ${WRKSRC}/doc/man/man3 && \
- ${INSTALL_MAN} *3 ${STAGEDIR}${MANPREFIX}/man/man3)
- (cd ${WRKSRC}/doc/man/man1 && \
- ${INSTALL_MAN} *1 ${STAGEDIR}${MANPREFIX}/man/man1)
- (cd ${WRKSRC}/doc/html && \
- ${COPYTREE_SHARE} . ${STAGEDIR}${DOCSDIR})
- cd ${STAGEDIR}${PREFIX}; ${FIND} share/doc/mpqc \
- \( -type f -or -type l \) | ${SORT} >> ${TMPPLIST}
- cd ${STAGEDIR}${PREFIX}; ${FIND} share/doc/mpqc -type d -empty | \
- ${SORT} -r | ${SED} -e 's/^/@dir /g' >> ${TMPPLIST}
validate:
(cd ${WRKSRC}/src/bin/mpqc/validate && \
Copied and modified: head/science/mpqc/files/patch-configure (from r458993, head/science/mpqc/files/patch-__configure.in)
==============================================================================
--- head/science/mpqc/files/patch-__configure.in Sun Jan 14 19:24:40 2018 (r458993, copy source)
+++ head/science/mpqc/files/patch-configure Sun Jan 14 19:32:51 2018 (r458994)
@@ -1,183 +1,50 @@
---- configure.in.orig 2006-03-22 19:04:54.000000000 +0100
-+++ configure.in 2010-10-28 00:09:59.000000000 +0200
-@@ -349,6 +349,31 @@
+--- configure.orig 2006-03-22 19:13:52 UTC
++++ configure
+@@ -2268,14 +2268,12 @@ echo Using FORTRAN runtime libraries: $withval
- ac_default_prefix="/usr/local/mpqc/$SC_VERSION"
+ fi;
-+AC_ARG_WITH(blas,
-+[ --with-blas Gives BLAS name you use(e.g., -lblas).],
-+BLASNAME=$withval
-+)
-+
-+AC_ARG_WITH(lapack,
-+[ --with-lapack Gives LAPACK name you use(e.g., -llapack).],
-+LAPACKNAME=$withval
-+)
-+
-+AC_ARG_WITH(cxxoptflags,
-+[ --with-cxxoptflags Gives the C++ compiler optimization flags to use.],
-+CXXOPTFLAGS=$withval
-+)
-+
-+AC_ARG_WITH(ccoptflags,
-+[ --with-ccoptflags Gives the C compiler optimization flags to use.],
-+CCOPTFLAGS=$withval
-+)
-+
-+AC_ARG_WITH(f77optflags,
-+[ --with-f77optflags Gives the FORTRAN 77 optimization compiler flags to use.],
-+F77OPTFLAGS=$withval
-+)
-+
- AC_ARG_WITH(cc,
- [ --with-cc Gives the name of the C compiler to use.],
- CC=$withval
-@@ -488,7 +513,7 @@
- CCA_CHEM_CONFIG=$withval
- echo Using cca-chem-config: $withval
- ],[
-- if test "$components" == "yes"; then
-+ if test "$components" = "yes"; then
- AC_PATH_PROG(CCA_CHEM_CONFIG,cca-chem-config,"not-found")
- fi
- ]
-@@ -736,6 +761,23 @@
- ;;
- esac
+-LDFLAGS=
+ LIBDIRS=
-+if test "$CCOPTFLAGS" = NONE; then
-+else
-+ echo "overrides the cc optimization flag with $CCOPTFLAGS"
-+ COPTIONS_OPT="$CCOPTFLAGS"
-+fi
-+if test "$CXXOPTFLAGS" = NONE; then
-+else
-+ echo "overrides the c++ optimization flag with $CXXOPTFLAGS"
-+ CXXOPTIONS_OPT="$CXXOPTFLAGS"
-+fi
-+
-+if test "$F77OPTFLAGS" = NONE; then
-+else
-+ echo "overrides the Fortran 77 optimization flag with $F77OPTFLAGS"
-+ F77OPTIONS_OPT="$F77OPTFLAGS"
-+fi
-+
- dnl -- special architecture options --
+ # Check whether --with-libdirs or --without-libdirs was given.
+ if test "${with_libdirs+set}" = set; then
+ withval="$with_libdirs"
+ LIBDIRS=$withval
+-LDFLAGS=$withval
+ echo Using extra library directories: $withval
- case $target_cpu in
-@@ -747,7 +789,7 @@
+ fi;
+@@ -2290,7 +2288,7 @@ if test "${with_cca_chem_config+set}" = set; then
+
+ else
+
+- if test "$components" == "yes"; then
++ if test "$components" = "yes"; then
+ # Extract the first word of "cca-chem-config", so it can be a program name with args.
+ set dummy cca-chem-config; ac_word=$2
+ echo "$as_me:$LINENO: checking for $ac_word" >&5
+@@ -5207,7 +5205,7 @@ case $target_cpu in
;;
esac
-if test X$GXX == Xyes; then
+if test X$GXX = Xyes; then
- AC_MSG_CHECKING([for C++ cpu tuning flag])
- AC_LANG_SAVE
- AC_LANG_CPLUSPLUS
-@@ -759,7 +801,7 @@
- AC_MSG_RESULT($cxx_tuneflag)
+ echo "$as_me:$LINENO: checking for C++ cpu tuning flag" >&5
+ echo $ECHO_N "checking for C++ cpu tuning flag... $ECHO_C" >&6
+
+@@ -5265,7 +5263,7 @@ ac_compiler_gnu=$ac_cv_c_compiler_gnu
+ echo "${ECHO_T}$cxx_tuneflag" >&6
fi
-if test X$GCC == Xyes; then
+if test X$GCC = Xyes; then
- AC_MSG_CHECKING([for C cpu tuning flag])
+ echo "$as_me:$LINENO: checking for C cpu tuning flag" >&5
+ echo $ECHO_N "checking for C cpu tuning flag... $ECHO_C" >&6
CFLAGS_SAV=$CFLAGS
- CFLAGS="-mtune=$opt_target_cpu $CFLAGS_SAV"
-@@ -969,6 +1011,7 @@
- elif test $DEBUG = opt; then
- CFLAGS="$COPTIONS_DBG $COPTIONS_OPT $COPTIONS_MISC"
- CXXFLAGS="$CXXOPTIONS_DBG $CXXOPTIONS_OPT $CXXOPTIONS_MISC"
-+ FFLAGS="$F77OPTIONS_OPT"
- LDFLAGS="$LDFLAGS -g"
- else
- CFLAGS="$COPTIONS_OPT $COPTIONS_MISC"
-@@ -1055,7 +1098,7 @@
- char c[sizeof (long)];
- } u;
- u.l = 1;
-- exit (u.c[sizeof (long) - 1] == 1);
-+ exit (u.c[sizeof (long) - 1] = 1);
- }], sc_cv_c_bigendian=no, sc_cv_c_bigendian=yes,
- AC_MSG_ERROR([Could not determine endianness and cross compiling])
- )
-@@ -1073,47 +1116,28 @@
- dnl -- seems to be in libc on IRIX and we must generate a -lpthread in LIBS.
- if test "(" X$PARALLEL = Xyes -a X$THREADS != Xno ")" -o X$THREADS = Xyes; then
+@@ -28629,10 +28627,10 @@ ENABLESHARED=$enable_shared
--AC_MSG_CHECKING([pthreads])
--dnl see if posix threads are automatically linked ...
--AC_LANG_SAVE
--AC_LANG_CPLUSPLUS
--LIBSSAV="$LIBS"
--AC_TRY_LINK([#include <pthread.h>],[pthread_join(0,0);],[
--HAVE_PTHREAD=yes],[
--HAVE_PTHREAD=no])
--AC_LANG_RESTORE
--
--dnl see if posix threads are in -lpthread
--if test $HAVE_PTHREAD = no; then
--AC_LANG_SAVE
--AC_LANG_CPLUSPLUS
--LIBSSAV="$LIBS"
--LIBS="$LIBS -lpthread"
--AC_TRY_LINK([#include <pthread.h>],[pthread_join(0,0);],[
--HAVE_PTHREAD=yes],[
--HAVE_PTHREAD=no
--LIBS="$LIBSSAV"])
--AC_LANG_RESTORE
--fi
--
--dnl see if posix threads are in -lpthreads
--if test $HAVE_PTHREAD = no; then
--AC_LANG_SAVE
--AC_LANG_CPLUSPLUS
--LIBSSAV="$LIBS"
--LIBS="$LIBS -lpthreads"
--AC_TRY_LINK([#include <pthread.h>],[pthread_join(0,0);],[
--HAVE_PTHREAD=yes],[
--HAVE_PTHREAD=no
--LIBS="$LIBSSAV"])
--AC_LANG_RESTORE
--fi
--
-+for flag in -pthread -lpthreads -lpthread; do
-+AC_MSG_CHECKING([for pthread_create using $flag])
-+ SAVELIBS="$LIBS"
-+ LIBS="$flag $LIBS"
-+ AC_TRY_LINK([#include <pthread.h>],[pthread_join(0,0);],[
-+ HAVE_PTHREAD=yes],[
-+ HAVE_PTHREAD=no])
-+ AC_MSG_RESULT([$have_pthread])
-+ if test X$HAVE_PTHREAD = Xyes; then
-+ break
-+ fi
-+done
-+
- AC_MSG_RESULT($HAVE_PTHREAD)
- fi
- if test X$HAVE_PTHREAD = Xyes; then
- AC_DEFINE(HAVE_PTHREAD)
- EXTRADEFINES="-D_REENTRANT $EXTRADEFINES"
-+ # Solaris requires -D_POSIX_PTHREAD_SEMANTICS
-+ if test x$uname = xSunOS; then
-+ PTHREAD_FLAGS="$PTHREAD_FLAGS -D_POSIX_PTHREAD_SEMANTICS"
-+ fi
- AC_CHECK_FUNC(pthread_attr_getstacksize)
- AC_CHECK_FUNC(pthread_attr_setstacksize)
- AC_CHECK_FUNC(pthread_attr_setscope)
-@@ -1165,7 +1189,8 @@
- AC_CHECK_LIB(mpi,MPI_Init,[HAVE_MPI=yes;LIBS="-lmpi $LIBS"])
- fi
- if test "$HAVE_MPI" = no; then
-- AC_CHECK_LIB(mpich,MPI_Init,[HAVE_MPI=yes;LIBS="-lmpich $LIBS"])
-+ LIBS="-lmpl $PTHREAD_LIBS $LIBS"
-+ AC_CHECK_LIB(mpich,MPI_Init,[HAVE_MPI=yes;LIBS="-lmpich -lmpl $PTHREAD_LIBS $LIBS"])
- fi
- fi
- if test X$HAVE_MPI = Xyes; then
-@@ -1769,10 +1794,10 @@
- dnl --------- CCA component configuration ---------
-if test $components == "yes"; then
+if test $components = "yes"; then
@@ -186,6 +53,28 @@
- test $HAVE_MPIPP == "no"; then
+ if test $HAVE_MPI = "yes" &&
+ test $HAVE_MPIPP = "no"; then
- AC_MSG_ERROR([libmpi++ needed for mpi cca components])
- fi
+ { { echo "$as_me:$LINENO: error: libmpi++ needed for mpi cca components" >&5
+ echo "$as_me: error: libmpi++ needed for mpi cca components" >&2;}
+ { (exit 1); exit 1; }; }
+@@ -28808,10 +28806,10 @@ echo "$as_me: WARNING: Ccaffeine not configured for MP
+
+
+- if test $ENABLE_PYTHON == "yes"; then
++ if test $ENABLE_PYTHON = "yes"; then
+ # check for babel python
+ BABEL_PYTHON_ENABLE=`$BABEL_CONFIG --query-var=SUPPORT_PYTHON`
+- if test $BABEL_PYTHON_ENABLE == "false"; then
++ if test $BABEL_PYTHON_ENABLE = "false"; then
+ { { echo "$as_me:$LINENO: error: Babel not properly configured for python" >&5
+ echo "$as_me: error: Babel not properly configured for python" >&2;}
+ { (exit 1); exit 1; }; }
+@@ -28846,7 +28844,7 @@ echo "$as_me: error: Ccaffeine not properly configured
+ echo -e "ccafe bin:\n $CCAFE_BIN"
+ echo -e "ccafe python enabled:\n $CCAFE_PYTHON_ENABLE"
+ echo -e "ccafe mpi enabled\n $CCAFE_MPI_ENABLE"
+- if test $CCAFE_MPI_ENABLE == "yes"; then
++ if test $CCAFE_MPI_ENABLE = "yes"; then
+ echo -e "ccafe mpi include:\n $CCAFE_MPI_INCLUDE"
+ echo -e "ccafe mpi lib:\n $CCAFE_MPI_LIB"
+ echo -e "ccafe mpi bin:\n $CCAFE_MPI_BIN"
Modified: head/science/mpqc/pkg-descr
==============================================================================
--- head/science/mpqc/pkg-descr Sun Jan 14 19:24:40 2018 (r458993)
+++ head/science/mpqc/pkg-descr Sun Jan 14 19:32:51 2018 (r458994)
@@ -1,18 +1,28 @@
MPQC is the Massively Parallel Quantum Chemistry Program. It computes
properties of atoms and molecules from first principles using the time
-independent Schrodinger equation. It runs on a wide range of architectures
-ranging from individual workstations to symmetric multiprocessors to
-massively parallel computers. Its design is object oriented, using C++.
+independent Schrödinger equation. It runs on a wide range of architectures
+ranging from single many-core computers to massively parallel computers.
+Its design is object oriented, using the C++ programming language.
Capabilities
-o Closed shell and general restricted open shell Hartree-Fock energies and
- gradients
-o Second order open shell perturbation theory (OPT2[2]) and Z-averaged
+* Closed shell, unrestricted and general restricted open shell Hartree-Fock
+ energies and gradients.
+* Closed shell, unrestricted and general restricted open shell density
+ functional theory energies and gradients.
+* Second order open shell perturbation theory (OPT2[2]) and Z-averaged
perturbation theory (ZAPT2) energies.
-o Second order closed shell Moller-Plesset perturbation theory energies and
+* Second order closed shell Møller-Plesset perturbation theory energies and
gradients.
-o Robust internal coordinate geometry optimizer that efficiently optimizes
- molecules with many degrees of freedom.
+* Second order Møller-Plesset perturbation theory including an R12/F12
+ correlation factor. Energies of closed- and open-shell systems are
+ supported.
+* Explicitly-correlated R12/F12 coupled-cluster methods via interface to
+ Psi3 code and via native (experimental) implementation.
+* Explicitly-correlated multireference methods (MRCI, CASPT2) via
+ interfaces to GAMESS and MOLCAS codes.
+* Robust internal coordinate geometry optimizer that efficiently optimizes
+ molecules with many degrees of freedom. Nearly arbitrary internal
+ coordinate constraints can be handled.
You can also validate your mpqc binaries when you employ other settings by:
% make validate >& validate.log &
Modified: head/science/mpqc/pkg-plist
==============================================================================
--- head/science/mpqc/pkg-plist Sun Jan 14 19:24:40 2018 (r458993)
+++ head/science/mpqc/pkg-plist Sun Jan 14 19:32:51 2018 (r458994)
@@ -426,651 +426,6295 @@ lib/libmpqc.a
lib/libmpqc.so
lib/libmpqc.so.7
lib/libmpqc.so.7.1.0
-%%DOCS%%man/man1/molrender.1.gz
-%%DOCS%%man/man1/mpqc.1.gz
-%%DOCS%%man/man1/mpqcrun.1.gz
-%%DOCS%%man/man1/sc-config.1.gz
-%%DOCS%%man/man1/sc-libtool.1.gz
-%%DOCS%%man/man1/sc-mkf77sym.1.gz
-%%DOCS%%man/man1/scls.1.gz
-%%DOCS%%man/man1/scpr.1.gz
-%%DOCS%%man/man3/LocalHSOSContribution.3.gz
-%%DOCS%%man/man3/LocalHSOSEnergyContribution.3.gz
-%%DOCS%%man/man3/LocalHSOSGradContribution.3.gz
-%%DOCS%%man/man3/MPQC_CartesianIterCCA.3.gz
-%%DOCS%%man/man3/TCPClientConnection.3.gz
-%%DOCS%%man/man3/TCPIOSocket.3.gz
-%%DOCS%%man/man3/TCPServerConnection.3.gz
-%%DOCS%%man/man3/TCPServerSocket.3.gz
-%%DOCS%%man/man3/TCPSocket.3.gz
-%%DOCS%%man/man3/Taylor_Fjt_Eval.3.gz
-%%DOCS%%man/man3/YYSTYPE.3.gz
-%%DOCS%%man/man3/errno_exception.3.gz
-%%DOCS%%man/man3/point.3.gz
-%%DOCS%%man/man3/sc_ALevelShift.3.gz
-%%DOCS%%man/man3/sc_ARMCIMemoryGrp.3.gz
-%%DOCS%%man/man3/sc_AVLMap.3.gz
-%%DOCS%%man/man3/sc_AVLMapNode.3.gz
-%%DOCS%%man/man3/sc_AVLMap_iterator.3.gz
-%%DOCS%%man/man3/sc_AVLSet.3.gz
-%%DOCS%%man/man3/sc_AVLSet_iterator.3.gz
-%%DOCS%%man/man3/sc_AccResult.3.gz
-%%DOCS%%man/man3/sc_AccResultInfo.3.gz
-%%DOCS%%man/man3/sc_AccumEffectiveH.3.gz
-%%DOCS%%man/man3/sc_AccumH.3.gz
-%%DOCS%%man/man3/sc_AccumHNull.3.gz
-%%DOCS%%man/man3/sc_ActiveMsgMemoryGrp.3.gz
-%%DOCS%%man/man3/sc_AggregateKeyVal.3.gz
-%%DOCS%%man/man3/sc_AlgorithmException.3.gz
-%%DOCS%%man/man3/sc_AngularIntegrator.3.gz
-%%DOCS%%man/man3/sc_AnimatedObject.3.gz
-%%DOCS%%man/man3/sc_Appearance.3.gz
-%%DOCS%%man/man3/sc_AssignedKeyVal.3.gz
-%%DOCS%%man/man3/sc_AtomInfo.3.gz
-%%DOCS%%man/man3/sc_AtomProximityColorizer.3.gz
-%%DOCS%%man/man3/sc_BEMSolvent.3.gz
-%%DOCS%%man/man3/sc_BEMSolventH.3.gz
-%%DOCS%%man/man3/sc_BFGSUpdate.3.gz
-%%DOCS%%man/man3/sc_BLevelShift.3.gz
-%%DOCS%%man/man3/sc_Backtrack.3.gz
-%%DOCS%%man/man3/sc_BasisFileSet.3.gz
-%%DOCS%%man/man3/sc_BatchElectronDensity.3.gz
-%%DOCS%%man/man3/sc_BcastState.3.gz
-%%DOCS%%man/man3/sc_BcastStateInBin.3.gz
-%%DOCS%%man/man3/sc_BcastStateRecv.3.gz
-%%DOCS%%man/man3/sc_BcastStateSend.3.gz
-%%DOCS%%man/man3/sc_Becke88XFunctional.3.gz
-%%DOCS%%man/man3/sc_BeckeIntegrationWeight.3.gz
-%%DOCS%%man/man3/sc_BendSimpleCo.3.gz
-%%DOCS%%man/man3/sc_BiggestContribs.3.gz
-%%DOCS%%man/man3/sc_BitArrayLTri.3.gz
-%%DOCS%%man/man3/sc_BlockedDiagSCMatrix.3.gz
-%%DOCS%%man/man3/sc_BlockedSCElementOp.3.gz
-%%DOCS%%man/man3/sc_BlockedSCElementOp2.3.gz
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-%%DOCS%%man/man3/sc_SCElementKNorm.3.gz
-%%DOCS%%man/man3/sc_SCElementMaxAbs.3.gz
-%%DOCS%%man/man3/sc_SCElementMinAbs.3.gz
-%%DOCS%%man/man3/sc_SCElementOp.3.gz
-%%DOCS%%man/man3/sc_SCElementOp2.3.gz
-%%DOCS%%man/man3/sc_SCElementOp3.3.gz
-%%DOCS%%man/man3/sc_SCElementRandomize.3.gz
-%%DOCS%%man/man3/sc_SCElementScalarProduct.3.gz
-%%DOCS%%man/man3/sc_SCElementScale.3.gz
-%%DOCS%%man/man3/sc_SCElementScaleDiagonal.3.gz
-%%DOCS%%man/man3/sc_SCElementShiftDiagonal.3.gz
-%%DOCS%%man/man3/sc_SCElementSquareRoot.3.gz
-%%DOCS%%man/man3/sc_SCElementSumAbs.3.gz
-%%DOCS%%man/man3/sc_SCException.3.gz
-%%DOCS%%man/man3/sc_SCExtrapData.3.gz
-%%DOCS%%man/man3/sc_SCExtrapError.3.gz
-%%DOCS%%man/man3/sc_SCF.3.gz
-%%DOCS%%man/man3/sc_SCFEnergy.3.gz
-%%DOCS%%man/man3/sc_SCFormIO.3.gz
-%%DOCS%%man/man3/sc_SCMatrix.3.gz
-%%DOCS%%man/man3/sc_SCMatrix3.3.gz
-%%DOCS%%man/man3/sc_SCMatrixBlock.3.gz
-%%DOCS%%man/man3/sc_SCMatrixBlockIter.3.gz
-%%DOCS%%man/man3/sc_SCMatrixBlockList.3.gz
-%%DOCS%%man/man3/sc_SCMatrixBlockListIter.3.gz
-%%DOCS%%man/man3/sc_SCMatrixBlockListLink.3.gz
-%%DOCS%%man/man3/sc_SCMatrixCompositeSubblockIter.3.gz
-%%DOCS%%man/man3/sc_SCMatrixDiagBlock.3.gz
-%%DOCS%%man/man3/sc_SCMatrixDiagBlockIter.3.gz
-%%DOCS%%man/man3/sc_SCMatrixDiagSubBlock.3.gz
-%%DOCS%%man/man3/sc_SCMatrixDiagSubBlockIter.3.gz
-%%DOCS%%man/man3/sc_SCMatrixJointSubblockIter.3.gz
-%%DOCS%%man/man3/sc_SCMatrixKit.3.gz
-%%DOCS%%man/man3/sc_SCMatrixLTriBlock.3.gz
-%%DOCS%%man/man3/sc_SCMatrixLTriBlockIter.3.gz
-%%DOCS%%man/man3/sc_SCMatrixLTriSubBlock.3.gz
-%%DOCS%%man/man3/sc_SCMatrixLTriSubBlockIter.3.gz
-%%DOCS%%man/man3/sc_SCMatrixListSubblockIter.3.gz
-%%DOCS%%man/man3/sc_SCMatrixNullSubblockIter.3.gz
-%%DOCS%%man/man3/sc_SCMatrixRectBlock.3.gz
-%%DOCS%%man/man3/sc_SCMatrixRectBlockIter.3.gz
-%%DOCS%%man/man3/sc_SCMatrixRectSubBlock.3.gz
-%%DOCS%%man/man3/sc_SCMatrixRectSubBlockIter.3.gz
-%%DOCS%%man/man3/sc_SCMatrixSimpleSubblockIter.3.gz
-%%DOCS%%man/man3/sc_SCMatrixSubblockIter.3.gz
-%%DOCS%%man/man3/sc_SCMatrixdouble.3.gz
-%%DOCS%%man/man3/sc_SCVector.3.gz
-%%DOCS%%man/man3/sc_SCVector3.3.gz
-%%DOCS%%man/man3/sc_SCVectorSimpleBlock.3.gz
-%%DOCS%%man/man3/sc_SCVectorSimpleBlockIter.3.gz
-%%DOCS%%man/man3/sc_SCVectorSimpleSubBlock.3.gz
-%%DOCS%%man/man3/sc_SCVectorSimpleSubBlockIter.3.gz
-%%DOCS%%man/man3/sc_SCVectordouble.3.gz
-%%DOCS%%man/man3/sc_SO.3.gz
-%%DOCS%%man/man3/sc_SOBasis.3.gz
-%%DOCS%%man/man3/sc_SOTransform.3.gz
-%%DOCS%%man/man3/sc_SOTransformFunction.3.gz
-%%DOCS%%man/man3/sc_SOTransformShell.3.gz
-%%DOCS%%man/man3/sc_SO_block.3.gz
-%%DOCS%%man/man3/sc_SSAccResult.3.gz
-%%DOCS%%man/man3/sc_SavableState.3.gz
-%%DOCS%%man/man3/sc_SavableStateProxy.3.gz
-%%DOCS%%man/man3/sc_ScaledTorsSimpleCo.3.gz
-%%DOCS%%man/man3/sc_SelfConsistentExtrapolation.3.gz
-%%DOCS%%man/man3/sc_SetIntCoor.3.gz
-%%DOCS%%man/man3/sc_Shape.3.gz
-%%DOCS%%man/man3/sc_ShellExtent.3.gz
-%%DOCS%%man/man3/sc_ShellPairCints.3.gz
-%%DOCS%%man/man3/sc_ShellPairIter.3.gz
-%%DOCS%%man/man3/sc_ShellPairsCints.3.gz
-%%DOCS%%man/man3/sc_ShellQuartetIter.3.gz
-%%DOCS%%man/man3/sc_ShellRotation.3.gz
-%%DOCS%%man/man3/sc_ShmMemoryGrp.3.gz
-%%DOCS%%man/man3/sc_ShmMessageGrp.3.gz
-%%DOCS%%man/man3/sc_SimpleCo.3.gz
-%%DOCS%%man/man3/sc_SlaterXFunctional.3.gz
-%%DOCS%%man/man3/sc_SpatialMOPairIter.3.gz
-%%DOCS%%man/man3/sc_SpatialMOPairIter_eq.3.gz
-%%DOCS%%man/man3/sc_SpatialMOPairIter_neq.3.gz
-%%DOCS%%man/man3/sc_SphereShape.3.gz
-%%DOCS%%man/man3/sc_SphericalTransform.3.gz
-%%DOCS%%man/man3/sc_SphericalTransformCCA.3.gz
-%%DOCS%%man/man3/sc_SphericalTransformCints.3.gz
-%%DOCS%%man/man3/sc_SphericalTransformComponent.3.gz
-%%DOCS%%man/man3/sc_SphericalTransformComponentCCA.3.gz
-%%DOCS%%man/man3/sc_SphericalTransformComponentCints.3.gz
-%%DOCS%%man/man3/sc_SphericalTransformComponentV3.3.gz
-%%DOCS%%man/man3/sc_SphericalTransformIter.3.gz
-%%DOCS%%man/man3/sc_SphericalTransformV3.3.gz
-%%DOCS%%man/man3/sc_Stack.3.gz
-%%DOCS%%man/man3/sc_StateClassData.3.gz
-%%DOCS%%man/man3/sc_StateIn.3.gz
-%%DOCS%%man/man3/sc_StateInBin.3.gz
-%%DOCS%%man/man3/sc_StateInData.3.gz
-%%DOCS%%man/man3/sc_StateInFile.3.gz
-%%DOCS%%man/man3/sc_StateInText.3.gz
-%%DOCS%%man/man3/sc_StateOut.3.gz
-%%DOCS%%man/man3/sc_StateOutBin.3.gz
-%%DOCS%%man/man3/sc_StateOutData.3.gz
-%%DOCS%%man/man3/sc_StateOutFile.3.gz
-%%DOCS%%man/man3/sc_StateOutText.3.gz
-%%DOCS%%man/man3/sc_StateRecv.3.gz
-%%DOCS%%man/man3/sc_StateSend.3.gz
-%%DOCS%%man/man3/sc_StdDenFunctional.3.gz
-%%DOCS%%man/man3/sc_SteepestDescentOpt.3.gz
-%%DOCS%%man/man3/sc_StreSimpleCo.3.gz
-%%DOCS%%man/man3/sc_StringKeyVal.3.gz
-%%DOCS%%man/man3/sc_SumAccumH.3.gz
-%%DOCS%%man/man3/sc_SumDenFunctional.3.gz
-%%DOCS%%man/man3/sc_SumIntCoor.3.gz
-%%DOCS%%man/man3/sc_SumMolecularEnergy.3.gz
-%%DOCS%%man/man3/sc_SymRep.3.gz
-%%DOCS%%man/man3/sc_SymmMolecularCoor.3.gz
-%%DOCS%%man/man3/sc_SymmOneBodyIntIter.3.gz
-%%DOCS%%man/man3/sc_SymmSCMatrix.3.gz
-%%DOCS%%man/man3/sc_SymmSCMatrix2SCExtrapData.3.gz
-%%DOCS%%man/man3/sc_SymmSCMatrix4SCExtrapData.3.gz
-%%DOCS%%man/man3/sc_SymmSCMatrixNSCExtrapData.3.gz
-%%DOCS%%man/man3/sc_SymmSCMatrixSCExtrapData.3.gz
-%%DOCS%%man/man3/sc_SymmSCMatrixSCExtrapError.3.gz
-%%DOCS%%man/man3/sc_SymmSCMatrixdouble.3.gz
-%%DOCS%%man/man3/sc_SymmTwoBodyIntIter.3.gz
-%%DOCS%%man/man3/sc_SymmetryOperation.3.gz
*** DIFF OUTPUT TRUNCATED AT 1000 LINES ***
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