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authormaho <maho@FreeBSD.org>2007-01-03 06:14:41 +0800
committermaho <maho@FreeBSD.org>2007-01-03 06:14:41 +0800
commit84869d391384ec63a8934f131a58ebabccd3b6e4 (patch)
tree10bf4974875618e2a2e452313ffd682345d19a91 /science
parent83d027a3257f8db24026f9b8fc9d76b8097d60fd (diff)
downloadfreebsd-ports-graphics-84869d391384ec63a8934f131a58ebabccd3b6e4.tar.gz
freebsd-ports-graphics-84869d391384ec63a8934f131a58ebabccd3b6e4.tar.zst
freebsd-ports-graphics-84869d391384ec63a8934f131a58ebabccd3b6e4.zip
Update to 2.3.1.
* documents are now generated with doxygen. * sort pkg-plist. * build with libint; now supports some r12 methods.
Diffstat (limited to 'science')
-rw-r--r--science/mpqc/Makefile58
-rw-r--r--science/mpqc/distinfo6
-rw-r--r--science/mpqc/files/manpages522
-rw-r--r--science/mpqc/pkg-plist8185
4 files changed, 4733 insertions, 4038 deletions
diff --git a/science/mpqc/Makefile b/science/mpqc/Makefile
index 5efde900a4f..ffbea0dbe88 100644
--- a/science/mpqc/Makefile
+++ b/science/mpqc/Makefile
@@ -6,14 +6,10 @@
#
PORTNAME= mpqc
-PORTVERSION= 2.3.0
+PORTVERSION= 2.3.1
CATEGORIES= science parallel
MASTER_SITES= ${MASTER_SITE_SOURCEFORGE}
MASTER_SITE_SUBDIR= mpqc
-DISTFILES= mpqc-${PORTVERSION}.tar.bz2 mpqc-val-${OLDDISTVERSION}.tar.bz2
-.if !defined(NOPORTDOCS)
-DISTFILES+= mpqc-man-${OLDDISTVERSION}.tar.bz2 mpqc-html-${OLDDISTVERSION}.tar.bz2
-.endif
MAINTAINER= maho@FreeBSD.org
COMMENT= The massively parallel quantum computing library and program
@@ -22,7 +18,6 @@ USE_PERL5= yes
USE_GMAKE= yes
USE_BZIP2= yes
USE_LDCONFIG= yes
-ALL_TARGET= # empty
PLIST_SUB+= VERSION=${PORTVERSION}
.include <bsd.port.pre.mk>
@@ -31,7 +26,7 @@ PLIST_SUB+= VERSION=${PORTVERSION}
BUILD_DEPENDS+= ${LOCALBASE}/intel_cc_80/bin/icc:${PORTSDIR}/lang/icc
.endif
.if exists(${LOCALBASE}/lib/libatlas_r.so) && !defined(WITH_BLAS)
-WITH_ATLAS= yes
+>WITH_ATLAS= yes
.endif
.if defined(WITH_ATLAS)
LIB_DEPENDS+= atlas.1:${PORTSDIR}/math/atlas
@@ -46,6 +41,10 @@ LAPACK= -llapack
.if defined(WITH_MPICH)
BUILD_DEPENDS+= ${LOCALBASE}/mpich2/lib/libmpich.a:${PORTSDIR}/net/mpich2
.endif
+LIB_DEPENDS+= int.1:${PORTSDIR}/science/libint
+.if !defined(NOPORTDOCS)
+BUILD_DEPENDS+= doxygen:${PORTSDIR}/devel/doxygen
+.endif
GNU_CONFIGURE= yes
USE_AUTOTOOLS= autoconf:259
@@ -56,7 +55,6 @@ CXX= ${LOCALBASE}/intel_cc_80/bin/icpc
CFLAGS= -O3 -tpp7 -xMKW -Vaxlib
CXXFLAGS= -O3 -tpp7 -xMKW -Vaxlib
.endif
-OLDDISTVERSION= 2.2.3
CONFIGURE_ARGS+=--with-cc=${CC} \
--with-cxx=${CXX} \
@@ -67,7 +65,7 @@ CONFIGURE_ARGS+=--with-cc=${CC} \
--with-coptflags="${CFLAGS}" \
--with-cxxoptflags="${CXXFLAGS}" \
--with-f77optflags="${FFLAGS}" \
- --with-include="-I${WRKDIR}" \
+ --with-include="-I${WRKDIR} -I${LOCALBASE}/include" \
--enable-shared
.if defined(WITH_ICC)
CONFIGURE_ARGS+=--with-libs="-lsvml"
@@ -80,7 +78,9 @@ CONFIGURE_ARGS+=--with-libdirs="-L${LOCALBASE}/lib -L${LOCALBASE}/mpich2/lib"\
MPQC_COMMAND= ${PREFIX}/bin/mpqc
+.if !defined(NOPORTDOCS)
.include "${FILESDIR}/manpages"
+.endif
.if defined(WITH_OPTIMIZED_FLAGS)
CFLAGS+= -O2 -ffast-math
@@ -89,36 +89,34 @@ CXXFLAGS+= -O2 -ffast-math
pre-configure:
@${ECHO} "You can optimize by setting WITH_OPTIMIZED_FLAGS=yes."
- #${CP} ${FILESDIR}/FlexLexer.h ${WRKDIR}
+
+do-build:
+ @cd ${WRKSRC} ; ${GMAKE}
+.if !defined(NOPORTDOCS)
+ @cd ${WRKSRC}/doc ; ${GMAKE}
+.endif
+
do-install:
- @cd ${WRKSRC} ; ${GMAKE} install
- @cd ${WRKSRC} ; ${GMAKE} install_devel
- @cd ${WRKDIR}/${PORTNAME}-man-${OLDDISTVERSION}/man3/ ; \
- ${INSTALL_MAN} * ${PREFIX}/man/man3
- @${MKDIR} ${PREFIX}/share/mpqc/ref
- @cd ${WRKDIR}/ref/ ; ${TAR} -chf - . | \
- ${TAR} -xf - -C ${PREFIX}/share/mpqc/ref
- @${FIND} ${PREFIX}/share/mpqc/ref | ${XARGS} ${CHOWN} ${SHAREOWN}:${SHAREGRP}
- @${FIND} ${PREFIX}/share/mpqc/ref -type f | ${XARGS} ${CHMOD} ${SHAREMODE}
+ (cd ${WRKSRC} ; ${GMAKE} install)
+ (cd ${WRKSRC} ; ${GMAKE} install_devel)
+ (cd ${WRKSRC}/doc/man/man3 ; ${INSTALL_MAN} * ${PREFIX}/man/man3)
+ (cd ${WRKSRC}/doc/man/man1 ; ${INSTALL_MAN} * ${PREFIX}/man/man1)
+ ${MKDIR} ${PREFIX}/share/mpqc/validate
+ cd ${WRKSRC}/src/bin/mpqc/validate/ ; ${TAR} -chf - . | \
+ ${TAR} -xf - -C ${PREFIX}/share/mpqc/validate
+ ${FIND} ${PREFIX}/share/mpqc/validate | ${XARGS} ${CHOWN} ${SHAREOWN}:${SHAREGRP}
+ ${FIND} ${PREFIX}/share/mpqc/validate -type f | ${XARGS} ${CHMOD} ${SHAREMODE}
post-install:
.if !defined(NOPORTDOCS)
@${MKDIR} ${DOCSDIR}
- @cd ${WRKDIR}/${PORTNAME}-html-${OLDDISTVERSION} && ${TAR} -chf - . | \
+ cd ${WRKSRC}/doc/html ; ${TAR} -chf - . | \
${TAR} -xf - -C ${DOCSDIR}
@${FIND} ${DOCSDIR} | ${XARGS} ${CHOWN} ${SHAREOWN}:${SHAREGRP}
@${FIND} ${DOCSDIR} -type f | ${XARGS} ${CHMOD} ${SHAREMODE}
.endif
-validate: # it takes few days
- @cd ${WRKSRC}/src/bin/mpqc/validate ; ${RM} -f ref ; ${LN} -s ${WRKSRC}/../ref .
- @cd ${WRKSRC}/src/bin/mpqc/validate ; ${GMAKE} inputs
- @cd ${WRKSRC}/src/bin/mpqc/validate ; \
- for i in run/*.in ; \
- do \
- ${ECHO} "Now calculating `basename $$i`"; \
- ${MPQC_COMMAND} $$i > $${i%.in}.out ; \
- done
- @cd ${WRKSRC}/src/bin/mpqc/validate ; ${GMAKE} check
+validate:
+ cd ${WRKSRC}/src/bin/mpqc/validate ; ${GMAKE} check0 ; ${GMAKE} check0_run ; ${GMAKE} check0_chk
.include <bsd.port.post.mk>
diff --git a/science/mpqc/distinfo b/science/mpqc/distinfo
index 719a8d89539..ea54b1ff17a 100644
--- a/science/mpqc/distinfo
+++ b/science/mpqc/distinfo
@@ -1,6 +1,6 @@
-MD5 (mpqc-2.3.0.tar.bz2) = 91da0edb46e0416e730ae871b2ea57fa
-SHA256 (mpqc-2.3.0.tar.bz2) = 75c08f6ccc6f6f2cc0f803cff650df0251534bafaa0b27b058cf2080d6a653da
-SIZE (mpqc-2.3.0.tar.bz2) = 2446415
+MD5 (mpqc-2.3.1.tar.bz2) = 2f9b4f7487387730d78066a53764f848
+SHA256 (mpqc-2.3.1.tar.bz2) = 18f162ca9cb8b3b05372b0ec3d02b4b8a4a7aabfc7b2abead350ddef8f048ecc
+SIZE (mpqc-2.3.1.tar.bz2) = 2521392
MD5 (mpqc-val-2.2.3.tar.bz2) = 4096807cd04559accfd861089777f82a
SHA256 (mpqc-val-2.2.3.tar.bz2) = eb8d8c1aff8b383bf684140acd45066d3c438767d357a3f1004fd63f482d866c
SIZE (mpqc-val-2.2.3.tar.bz2) = 929332
diff --git a/science/mpqc/files/manpages b/science/mpqc/files/manpages
index 5b97cf5eda5..358294b8011 100644
--- a/science/mpqc/files/manpages
+++ b/science/mpqc/files/manpages
@@ -1,271 +1,331 @@
+MAN1= \
+mpqc.1 \
+mpqcrun.1 \
+scls.1 \
+scpr.1 \
+molrender.1 \
+sc-config.1 \
+sc-libtool.1 \
+sc-mkf77sym.1
+
MAN3= \
-sc_ARMCIMemoryGrp.3 \
-sc_AccResult.3 \
-sc_AccResultInfo.3 \
-sc_ActiveMsgMemoryGrp.3 \
-sc_AggregateKeyVal.3 \
-sc_AngularIntegrator.3 \
-sc_AssignedKeyVal.3 \
sc_AtomInfo.3 \
-sc_BFGSUpdate.3 \
-sc_BcastState.3 \
-sc_BcastStateInBin.3 \
-sc_BcastStateRecv.3 \
-sc_BcastStateSend.3 \
-sc_Becke88XFunctional.3 \
-sc_BeckeIntegrationWeight.3 \
-sc_BendSimpleCo.3 \
-sc_CLHF.3 \
-sc_CLKS.3 \
-sc_CLSCF.3 \
+sc_IntCoor.3 \
+sc_SumIntCoor.3 \
+sc_SetIntCoor.3 \
+sc_IntCoorGen.3 \
+sc_MolecularCoor.3 \
+sc_IntMolecularCoor.3 \
+sc_SymmMolecularCoor.3 \
+sc_RedundMolecularCoor.3 \
sc_CartMolecularCoor.3 \
-sc_CartesianIter.3 \
-sc_CharacterTable.3 \
-sc_ClassDesc.3 \
-sc_Compute.3 \
+sc_MolecularEnergy.3 \
+sc_FinDispMolecularHessian.3 \
+sc_MolecularFormula.3 \
+sc_MolecularHessian.3 \
+sc_ReadMolecularHessian.3 \
+sc_GuessMolecularHessian.3 \
+sc_DiagMolecularHessian.3 \
+sc_Molecule.3 \
+sc_MolecularFrequencies.3 \
+sc_VDWShape.3 \
+sc_DiscreteConnollyShape.3 \
sc_ConnollyShape.3 \
-sc_Convergence.3 \
-sc_CorrelationTable.3 \
-sc_DFPUpdate.3 \
-sc_DIIS.3 \
-sc_Debugger.3 \
-sc_DenFunctional.3 \
-sc_DenIntegrator.3 \
+sc_SimpleCo.3 \
+sc_StreSimpleCo.3 \
+sc_BendSimpleCo.3 \
+sc_TorsSimpleCo.3 \
+sc_ScaledTorsSimpleCo.3 \
+sc_LinIPSimpleCo.3 \
+sc_LinOPSimpleCo.3 \
+sc_CartesianIter.3 \
+sc_RedundantCartesianIter.3 \
+sc_RedundantCartesianSubIter.3 \
sc_DerivCenters.3 \
-sc_DescribedClass.3 \
-sc_DiagSCMatrix.3 \
-sc_DiscreteConnollyShape.3 \
-sc_DistSCMatrixKit.3 \
sc_DistShellPair.3 \
-sc_DistShellPairR12.3 \
-sc_EFCOpt.3 \
-sc_EriCints.3 \
-sc_EulerMaclaurinRadialIntegrator.3 \
-sc_ExEnv.3 \
-sc_FileGrp.3 \
-sc_FinDispMolecularHessian.3 \
-sc_ForceLink.3 \
-sc_ForceLinkBase.3 \
-sc_Function.3 \
-sc_G96XFunctional.3 \
-sc_GPetite4.3 \
-sc_GRTCints.3 \
-sc_GaussLegendreAngularIntegrator.3 \
+sc_DistShellPair_SharedData.3 \
sc_GaussianBasisSet.3 \
sc_GaussianBasisSet_ValueData.3 \
sc_GaussianShell.3 \
-sc_HSOSHF.3 \
-sc_HSOSKS.3 \
-sc_HSOSSCF.3 \
-sc_HessianUpdate.3 \
+sc_canonical_aaaa.3 \
+sc_canonical_aabc.3 \
+sc_canonical_aabb.3 \
+sc_canonical_abcd.3 \
+sc_GenPetite4.3 \
+sc_GPetite4.3 \
+sc_Integral.3 \
+sc_OneBodyInt.3 \
+sc_OneBodyOneCenterInt.3 \
+sc_OneBodyDerivInt.3 \
+sc_OneBodyOneCenterDerivInt.3 \
+sc_OverlapOrthog.3 \
+sc_ShellRotation.3 \
+sc_SOTransformFunction.3 \
+sc_SOTransformShell.3 \
+sc_SOTransform.3 \
+sc_SOBasis.3 \
+sc_TwoBodyInt.3 \
+sc_TwoBodyThreeCenterInt.3 \
+sc_TwoBodyTwoCenterInt.3 \
+sc_TwoBodyDerivInt.3 \
+sc_TwoBodyThreeCenterDerivInt.3 \
+sc_TwoBodyTwoCenterDerivInt.3 \
+sc_SphericalTransformComponent.3 \
+sc_SphericalTransform.3 \
sc_ISphericalTransform.3 \
-sc_Identifier.3 \
-sc_Identity.3 \
-sc_IdentityTransform.3 \
+sc_SphericalTransformIter.3 \
+sc_IntegralCints.3 \
+sc_EriCints.3 \
+sc_GRTCints.3 \
sc_Int1eCints.3 \
-sc_Int1eV3.3 \
sc_Int2eCints.3 \
-sc_Int2eV3.3 \
-sc_IntCoor.3 \
-sc_IntCoorGen.3 \
-sc_IntMolecularCoor.3 \
-sc_Integral.3 \
-sc_IntegralCints.3 \
-sc_IntegralV3.3 \
-sc_IntegrationWeight.3 \
-sc_IrreducibleRepresentation.3 \
-sc_KeyVal.3 \
+sc_OneBodyIntCints.3 \
+sc_PrimPairsCints.3 \
+sc_ShellPairCints.3 \
+sc_ShellPairsCints.3 \
+sc_TwoBodyIntCints.3 \
+sc_TwoBodyDerivIntCints.3 \
+sc_CLKS.3 \
+sc_PointInputData.3 \
+sc_PointOutputData.3 \
+sc_DenFunctional.3 \
+sc_NElFunctional.3 \
+sc_SumDenFunctional.3 \
+sc_StdDenFunctional.3 \
sc_LSDACFunctional.3 \
+sc_PBECFunctional.3 \
+sc_PW91CFunctional.3 \
+sc_P86CFunctional.3 \
+sc_SlaterXFunctional.3 \
+sc_VWNLCFunctional.3 \
+sc_VWN1LCFunctional.3 \
+sc_VWN2LCFunctional.3 \
+sc_VWN3LCFunctional.3 \
+sc_VWN4LCFunctional.3 \
+sc_VWN5LCFunctional.3 \
+sc_PW92LCFunctional.3 \
+sc_PZ81LCFunctional.3 \
+sc_XalphaFunctional.3 \
+sc_Becke88XFunctional.3 \
sc_LYPCFunctional.3 \
+sc_PW86XFunctional.3 \
+sc_PBEXFunctional.3 \
+sc_PW91XFunctional.3 \
+sc_mPW91XFunctional.3 \
+sc_G96XFunctional.3 \
+sc_HSOSKS.3 \
+sc_DenIntegrator.3 \
+sc_IntegrationWeight.3 \
+sc_BeckeIntegrationWeight.3 \
+sc_RadialIntegrator.3 \
+sc_AngularIntegrator.3 \
+sc_EulerMaclaurinRadialIntegrator.3 \
sc_LebedevLaikovIntegrator.3 \
-sc_LinIPSimpleCo.3 \
-sc_LinOPSimpleCo.3 \
-sc_LineOpt.3 \
-sc_LocalSCMatrixKit.3 \
+sc_GaussLegendreAngularIntegrator.3 \
+sc_RadialAngularIntegrator.3 \
+sc_UKS.3 \
+sc_Int1eCCA.3 \
+sc_Int2eCCA.3 \
+sc_IntegralCCA.3 \
+sc_OneBodyIntCCA.3 \
+sc_OneBodyDerivIntCCA.3 \
+sc_TwoBodyIntCCA.3 \
+sc_TwoBodyDerivIntCCA.3 \
+sc_Int1eV3.3 \
+sc_Int2eV3.3 \
+sc_IntegralV3.3 \
+sc_OneBodyIntV3.3 \
+sc_OneBodyDerivIntV3.3 \
+sc_TwoBodyIntV3.3 \
+sc_TwoBodyThreeCenterIntV3.3 \
+sc_TwoBodyTwoCenterIntV3.3 \
+sc_TwoBodyDerivIntV3.3 \
sc_MBPT2.3 \
sc_MBPT2_R12.3 \
+sc_MOIndexSpace.3 \
sc_MP2R12Energy.3 \
-sc_MPIMessageGrp.3 \
-sc_MTMPIMemoryGrp.3 \
-sc_MemoryGrp.3 \
-sc_MemoryGrpBuf.3 \
-sc_MessageGrp.3 \
-sc_MolecularCoor.3 \
-sc_MolecularEnergy.3 \
-sc_MolecularFormula.3 \
-sc_MolecularFrequencies.3 \
-sc_Molecule.3 \
-sc_MsgMemoryGrp.3 \
-sc_MsgStateBufRecv.3 \
-sc_MsgStateRecv.3 \
-sc_MsgStateSend.3 \
-sc_NCAccResult.3 \
-sc_NCResult.3 \
-sc_NElFunctional.3 \
-sc_NonlinearTransform.3 \
-sc_OneBodyDerivInt.3 \
-sc_OneBodyDerivIntV3.3 \
-sc_OneBodyInt.3 \
-sc_OneBodyIntCints.3 \
-sc_OneBodyIntV3.3 \
-sc_OneBodyWavefunction.3 \
-sc_Optimize.3 \
-sc_OverlapOrthog.3 \
-sc_P86CFunctional.3 \
-sc_PBECFunctional.3 \
-sc_PBEXFunctional.3 \
-sc_PW86XFunctional.3 \
-sc_PW91CFunctional.3 \
-sc_PW91XFunctional.3 \
-sc_PW92LCFunctional.3 \
-sc_PZ81LCFunctional.3 \
-sc_ParentClass.3 \
-sc_ParentClasses.3 \
-sc_ParsedKeyVal.3 \
-sc_PointGroup.3 \
-sc_PointInputData.3 \
-sc_PointOutputData.3 \
-sc_PowellUpdate.3 \
-sc_PrefixKeyVal.3 \
-sc_PrimPairsCints.3 \
-sc_ProcFileGrp.3 \
-sc_ProcMemoryGrp.3 \
-sc_ProcMessageGrp.3 \
-sc_ProcThreadGrp.3 \
-sc_PsiCCSD.3 \
-sc_PsiCCSD_T.3 \
-sc_PsiCLHF.3 \
+sc_MOPairIter.3 \
+sc_SpatialMOPairIter.3 \
+sc_SpatialMOPairIter_eq.3 \
+sc_SpatialMOPairIter_neq.3 \
+sc_MOPairIterFactory.3 \
+sc_R12Amplitudes.3 \
+sc_R12IntsAcc.3 \
+sc_R12IntEval.3 \
+sc_MOIntsTransformFactory.3 \
+sc_TwoBodyMOIntsTransform_ijxy.3 \
+sc_TwoBodyMOIntsTransform_ikjy.3 \
+sc_TwoBodyMOIntsTransform_ixjy.3 \
+sc_TwoBodyGrid.3 \
+sc_TwoBodyMOIntsTransform.3 \
+sc_TwoBodyMOIntsTransform_MOSpaces.3 \
+sc_R12IntEvalInfo.3 \
sc_PsiExEnv.3 \
sc_PsiFile11.3 \
-sc_PsiHSOSHF.3 \
sc_PsiInput.3 \
+sc_PsiWavefunction.3 \
sc_PsiSCF.3 \
+sc_PsiCLHF.3 \
+sc_PsiHSOSHF.3 \
sc_PsiUHF.3 \
-sc_PsiWavefunction.3 \
-sc_PthreadThreadGrp.3 \
-sc_PumaThreadGrp.3 \
+sc_PsiCCSD.3 \
+sc_PsiCCSD_T.3 \
+sc_CLHF.3 \
+sc_CLSCF.3 \
+sc_HSOSHF.3 \
+sc_HSOSSCF.3 \
+sc_SCF.3 \
+sc_UHF.3 \
+sc_UnrestrictedSCF.3 \
+sc_ElectronDensity.3 \
+sc_BatchElectronDensity.3 \
+sc_OneBodyWavefunction.3 \
+sc_Wavefunction.3 \
+sc_Shape.3 \
+sc_UnionShape.3 \
+sc_Volume.3 \
+sc_Convergence.3 \
+sc_DIIS.3 \
+sc_EFCOpt.3 \
+sc_Function.3 \
+sc_MCSearch.3 \
+sc_Optimize.3 \
+sc_LineOpt.3 \
sc_QNewtonOpt.3 \
-sc_R12IntEval.3 \
-sc_R12IntEvalInfo.3 \
-sc_R12IntEval_abs_A.3 \
-sc_R12IntEval_sbs_A.3 \
-sc_RDMAMemoryGrp.3 \
-sc_RadialAngularIntegrator.3 \
-sc_RadialIntegrator.3 \
-sc_RedundMolecularCoor.3 \
-sc_RedundantCartesianIter.3 \
-sc_RedundantCartesianSubIter.3 \
-sc_Ref.3 \
-sc_RefBase.3 \
-sc_RefCount.3 \
-sc_RefDiagSCMatrix.3 \
-sc_RefSCDimension.3 \
-sc_RefSCMatrix.3 \
-sc_RefSCVector.3 \
-sc_RefSymmSCMatrix.3 \
-sc_RegionTimer.3 \
-sc_ReplSCMatrixKit.3 \
-sc_Result.3 \
-sc_ResultInfo.3 \
-sc_SCBlockInfo.3 \
-sc_SCDimension.3 \
-sc_SCElementOp.3 \
-sc_SCElementOp2.3 \
-sc_SCElementOp3.3 \
sc_SCExtrapData.3 \
sc_SCExtrapError.3 \
-sc_SCF.3 \
-sc_SCFormIO.3 \
+sc_SelfConsistentExtrapolation.3 \
+sc_HessianUpdate.3 \
+sc_NonlinearTransform.3 \
+sc_IdentityTransform.3 \
+sc_DFPUpdate.3 \
+sc_BFGSUpdate.3 \
+sc_PowellUpdate.3 \
+sc_SCMatrixKit.3 \
+sc_SCVector.3 \
sc_SCMatrix.3 \
-sc_SCMatrixBlock.3 \
+sc_SymmSCMatrix.3 \
+sc_DiagSCMatrix.3 \
sc_SCMatrixBlockIter.3 \
-sc_SCMatrixDiagBlock.3 \
-sc_SCMatrixDiagSubBlock.3 \
-sc_SCMatrixKit.3 \
-sc_SCMatrixLTriBlock.3 \
-sc_SCMatrixLTriSubBlock.3 \
+sc_SCMatrixBlock.3 \
+sc_SCVectorSimpleBlock.3 \
+sc_SCVectorSimpleSubBlock.3 \
sc_SCMatrixRectBlock.3 \
sc_SCMatrixRectSubBlock.3 \
+sc_SCMatrixLTriBlock.3 \
+sc_SCMatrixLTriSubBlock.3 \
+sc_SCMatrixDiagBlock.3 \
+sc_SCMatrixDiagSubBlock.3 \
sc_SCMatrixSubblockIter.3 \
-sc_SCVector.3 \
-sc_SCVectorSimpleBlock.3 \
-sc_SCVectorSimpleSubBlock.3 \
-sc_SOBasis.3 \
-sc_SOTransform.3 \
-sc_SOTransformFunction.3 \
-sc_SOTransformShell.3 \
-sc_SSAccResult.3 \
-sc_SavableState.3 \
-sc_SavableStateProxy.3 \
-sc_ScaledTorsSimpleCo.3 \
-sc_SelfConsistentExtrapolation.3 \
-sc_SetIntCoor.3 \
-sc_Shape.3 \
-sc_ShellPairCints.3 \
-sc_ShellPairsCints.3 \
-sc_ShellRotation.3 \
+sc_SCBlockInfo.3 \
+sc_SCDimension.3 \
+sc_RefSCDimension.3 \
+sc_DistSCMatrixKit.3 \
+sc_SCElementOp.3 \
+sc_SCElementOp2.3 \
+sc_SCElementOp3.3 \
+sc_SCElementKNorm.3 \
+sc_LocalSCMatrixKit.3 \
+sc_RefSCVector.3 \
+sc_RefSCMatrix.3 \
+sc_RefSymmSCMatrix.3 \
+sc_SymRep.3 \
+sc_RefDiagSCMatrix.3 \
+sc_ReplSCMatrixKit.3 \
+sc_CorrelationTable.3 \
+sc_SymmetryOperation.3 \
+sc_IrreducibleRepresentation.3 \
+sc_CharacterTable.3 \
+sc_PointGroup.3 \
+sc_ParentClass.3 \
+sc_ParentClasses.3 \
+sc_ClassDesc.3 \
+sc_DescribedClass.3 \
+sc_ForceLinkBase.3 \
+sc_ForceLink.3 \
+sc_SCException.3 \
+sc_ProgrammingError.3 \
+sc_FeatureNotImplemented.3 \
+sc_InputError.3 \
+sc_SystemException.3 \
+sc_MemAllocFailed.3 \
+sc_FileOperationFailed.3 \
+sc_SyscallFailed.3 \
+sc_AlgorithmException.3 \
+sc_MaxIterExceeded.3 \
+sc_ToleranceExceeded.3 \
+sc_LimitExceeded.3 \
+sc_FileGrp.3 \
+sc_ProcFileGrp.3 \
+sc_ActiveMsgMemoryGrp.3 \
+sc_ARMCIMemoryGrp.3 \
+sc_MsgMemoryGrp.3 \
+sc_MTMPIMemoryGrp.3 \
+sc_MemoryGrp.3 \
+sc_MemoryGrpBuf.3 \
+sc_ProcMemoryGrp.3 \
+sc_RDMAMemoryGrp.3 \
sc_ShmMemoryGrp.3 \
+sc_MessageGrp.3 \
+sc_ProcMessageGrp.3 \
+sc_intMessageGrp.3 \
+sc_MPIMessageGrp.3 \
sc_ShmMessageGrp.3 \
-sc_SimpleCo.3 \
-sc_SlaterXFunctional.3 \
-sc_SphericalTransform.3 \
-sc_SphericalTransformComponent.3 \
-sc_SphericalTransformIter.3 \
-sc_StateIn.3 \
-sc_StateInBin.3 \
-sc_StateInFile.3 \
-sc_StateInText.3 \
-sc_StateOut.3 \
-sc_StateOutBin.3 \
-sc_StateOutFile.3 \
-sc_StateOutText.3 \
-sc_StateRecv.3 \
+sc_MsgStateSend.3 \
+sc_MsgStateBufRecv.3 \
+sc_MsgStateRecv.3 \
sc_StateSend.3 \
-sc_StdDenFunctional.3 \
-sc_StreSimpleCo.3 \
-sc_StringKeyVal.3 \
-sc_SumDenFunctional.3 \
-sc_SumIntCoor.3 \
-sc_SymRep.3 \
-sc_SymmMolecularCoor.3 \
-sc_SymmSCMatrix.3 \
-sc_SymmetryOperation.3 \
-sc_Thread.3 \
-sc_ThreadGrp.3 \
+sc_StateRecv.3 \
+sc_BcastStateSend.3 \
+sc_BcastStateRecv.3 \
+sc_BcastState.3 \
+sc_BcastStateInBin.3 \
+sc_PthreadThreadGrp.3 \
+sc_PumaThreadGrp.3 \
sc_ThreadLock.3 \
sc_ThreadLockHolder.3 \
+sc_Thread.3 \
+sc_ThreadGrp.3 \
+sc_ProcThreadGrp.3 \
+sc_KeyVal.3 \
+sc_AssignedKeyVal.3 \
+sc_StringKeyVal.3 \
+sc_AggregateKeyVal.3 \
+sc_PrefixKeyVal.3 \
+sc_ParsedKeyVal.3 \
+sc_auto_vec.3 \
+sc_Debugger.3 \
+sc_CCAEnv.3 \
+sc_Result.3 \
+sc_NCResult.3 \
+sc_AccResult.3 \
+sc_SSAccResult.3 \
+sc_NCAccResult.3 \
+sc_Compute.3 \
+sc_ResultInfo.3 \
+sc_AccResultInfo.3 \
+sc_ExEnv.3 \
+sc_SCFormIO.3 \
+sc_scprintf.3 \
+sc_RegionTimer.3 \
sc_Timer.3 \
-sc_TorsSimpleCo.3 \
+sc_Units.3 \
+sc_Identifier.3 \
+sc_Identity.3 \
+sc_RefCount.3 \
+sc_RefBase.3 \
+sc_Ref.3 \
+sc_SavableStateProxy.3 \
+sc_SavableState.3 \
+sc_StateOutBin.3 \
+sc_StateInBin.3 \
+sc_StateOutFile.3 \
+sc_StateInFile.3 \
+sc_StateOutText.3 \
+sc_StateInText.3 \
+sc_StateIn.3 \
+sc_StateOut.3 \
sc_TranslateData.3 \
sc_TranslateDataByteSwap.3 \
-sc_TranslateDataIn.3 \
sc_TranslateDataOut.3 \
-sc_TwoBodyDerivInt.3 \
-sc_TwoBodyDerivIntCints.3 \
-sc_TwoBodyDerivIntV3.3 \
-sc_TwoBodyInt.3 \
-sc_TwoBodyIntCints.3 \
-sc_TwoBodyIntV3.3 \
-sc_UHF.3 \
-sc_UKS.3 \
-sc_UnionShape.3 \
-sc_Units.3 \
-sc_UnrestrictedSCF.3 \
-sc_VDWShape.3 \
-sc_VWN1LCFunctional.3 \
-sc_VWN2LCFunctional.3 \
-sc_VWN3LCFunctional.3 \
-sc_VWN4LCFunctional.3 \
-sc_VWN5LCFunctional.3 \
-sc_VWNLCFunctional.3 \
-sc_Volume.3 \
-sc_Wavefunction.3 \
-sc_XalphaFunctional.3 \
-sc_auto_vec.3 \
-sc_canonical_aaaa.3 \
-sc_canonical_aabb.3 \
-sc_canonical_aabc.3 \
-sc_canonical_abcd.3 \
-sc_intMessageGrp.3 \
-sc_mPW91XFunctional.3 \
-sc_scprintf.3 \
+sc_TranslateDataIn.3
diff --git a/science/mpqc/pkg-plist b/science/mpqc/pkg-plist
index a591015c7c4..6924c04e70c 100644
--- a/science/mpqc/pkg-plist
+++ b/science/mpqc/pkg-plist
@@ -134,6 +134,7 @@ include/math/optimize/efc.h
include/math/optimize/function.h
include/math/optimize/gdiis.h
include/math/optimize/linkage.h
+include/math/optimize/mcsearch.h
include/math/optimize/newton.h
include/math/optimize/opt.h
include/math/optimize/qnewton.h
@@ -194,6 +195,53 @@ include/chemistry/qc/basis/sointegral.h
include/chemistry/qc/basis/symmint.h
include/chemistry/qc/basis/tbint.h
include/chemistry/qc/basis/transform.h
+include/chemistry/qc/cints/LIBS.h
+include/chemistry/qc/cints/cartit.h
+include/chemistry/qc/cints/cints.h
+include/chemistry/qc/cints/eri.h
+include/chemistry/qc/cints/eri_quartet_data.h
+include/chemistry/qc/cints/fjt.h
+include/chemistry/qc/cints/grt.h
+include/chemistry/qc/cints/grt_quartet_data.h
+include/chemistry/qc/cints/int1e.h
+include/chemistry/qc/cints/int2e.h
+include/chemistry/qc/cints/linkage.h
+include/chemistry/qc/cints/macros.h
+include/chemistry/qc/cints/obintcints.h
+include/chemistry/qc/cints/primpairs.h
+include/chemistry/qc/cints/shellpairs.h
+include/chemistry/qc/cints/static.h
+include/chemistry/qc/cints/storage.h
+include/chemistry/qc/cints/tbintcints.h
+include/chemistry/qc/cints/tform.h
+include/chemistry/qc/mbptr12/LIBS.h
+include/chemistry/qc/mbptr12/blas.h
+include/chemistry/qc/mbptr12/f77sym.h
+include/chemistry/qc/mbptr12/lapack.h
+include/chemistry/qc/mbptr12/linearr12.h
+include/chemistry/qc/mbptr12/linkage.h
+include/chemistry/qc/mbptr12/mbptr12.h
+include/chemistry/qc/mbptr12/moindexspace.h
+include/chemistry/qc/mbptr12/mp2r12_energy.h
+include/chemistry/qc/mbptr12/pairiter.h
+include/chemistry/qc/mbptr12/print_scmat_norms.h
+include/chemistry/qc/mbptr12/r12_amps.h
+include/chemistry/qc/mbptr12/r12ia.h
+include/chemistry/qc/mbptr12/r12ia_memgrp.h
+include/chemistry/qc/mbptr12/r12ia_mpiiofile.h
+include/chemistry/qc/mbptr12/r12ia_node0file.h
+include/chemistry/qc/mbptr12/r12int_eval.h
+include/chemistry/qc/mbptr12/svd.h
+include/chemistry/qc/mbptr12/transform_123inds.h
+include/chemistry/qc/mbptr12/transform_12inds.h
+include/chemistry/qc/mbptr12/transform_13inds.h
+include/chemistry/qc/mbptr12/transform_factory.h
+include/chemistry/qc/mbptr12/transform_ijxy.h
+include/chemistry/qc/mbptr12/transform_ikjy.h
+include/chemistry/qc/mbptr12/transform_ixjy.h
+include/chemistry/qc/mbptr12/transform_tbint.h
+include/chemistry/qc/mbptr12/twobodygrid.h
+include/chemistry/qc/mbptr12/vxb_eval_info.h
include/chemistry/qc/oint3/LIBS.h
include/chemistry/qc/oint3/build.h
include/chemistry/qc/intv3/LIBS.h
@@ -298,105 +346,113 @@ include/scdirlist.h
@dirrm include/chemistry/qc/intv3
@dirrm include/chemistry/qc/dft
@dirrm include/chemistry/qc/basis
+@dirrm include/chemistry/qc/mbptr12
+@dirrm include/chemistry/qc/cints
@dirrm include/chemistry/qc
@dirrm include/chemistry/molecule
@dirrm include/chemistry
lib/libSCbasis.a
lib/libSCbasis.la
lib/libSCbasis.so
-lib/libSCbasis.so.7
+lib/libSCbasis.so.8
lib/libSCclass.a
lib/libSCclass.la
lib/libSCclass.so
-lib/libSCclass.so.7
+lib/libSCclass.so.8
lib/libSCcontainer.a
lib/libSCcontainer.la
lib/libSCcontainer.so
-lib/libSCcontainer.so.7
+lib/libSCcontainer.so.8
lib/libSCdft.a
lib/libSCdft.la
lib/libSCdft.so
-lib/libSCdft.so.7
+lib/libSCdft.so.8
lib/libSCgroup.a
lib/libSCgroup.la
lib/libSCgroup.so
-lib/libSCgroup.so.7
+lib/libSCgroup.so.8
lib/libSCintv3.a
lib/libSCintv3.la
lib/libSCintv3.so
-lib/libSCintv3.so.7
+lib/libSCintv3.so.8
lib/libSCisosurf.a
lib/libSCisosurf.la
lib/libSCisosurf.so
-lib/libSCisosurf.so.7
+lib/libSCisosurf.so.8
lib/libSCkeyval.a
lib/libSCkeyval.la
lib/libSCkeyval.so
-lib/libSCkeyval.so.7
+lib/libSCkeyval.so.8
lib/libSCmbpt.a
lib/libSCmbpt.la
lib/libSCmbpt.so
-lib/libSCmbpt.so.7
+lib/libSCmbpt.so.8
lib/libSCmisc.a
lib/libSCmisc.la
lib/libSCmisc.so
-lib/libSCmisc.so.7
+lib/libSCmisc.so.8
lib/libSCmolecule.a
lib/libSCmolecule.la
lib/libSCmolecule.so
-lib/libSCmolecule.so.7
+lib/libSCmolecule.so.8
lib/libSCoint3.a
lib/libSCoint3.la
lib/libSCoint3.so
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+lib/libSCoint3.so.8
lib/libSCoptimize.a
lib/libSCoptimize.la
lib/libSCoptimize.so
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+lib/libSCoptimize.so.8
lib/libSCoptions.a
lib/libSCoptions.la
lib/libSCoptions.so
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+lib/libSCoptions.so.8
lib/libSCpsi.a
lib/libSCpsi.la
lib/libSCpsi.so
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+lib/libSCpsi.so.8
lib/libSCref.a
lib/libSCref.la
lib/libSCref.so
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+lib/libSCref.so.8
lib/libSCrender.a
lib/libSCrender.la
lib/libSCrender.so
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+lib/libSCrender.so.8
lib/libSCscf.a
lib/libSCscf.la
lib/libSCscf.so
-lib/libSCscf.so.7
+lib/libSCscf.so.8
lib/libSCscmat.a
lib/libSCscmat.la
lib/libSCscmat.so
-lib/libSCscmat.so.7
+lib/libSCscmat.so.8
lib/libSCsolvent.a
lib/libSCsolvent.la
lib/libSCsolvent.so
-lib/libSCsolvent.so.7
+lib/libSCsolvent.so.8
lib/libSCstate.a
lib/libSCstate.la
lib/libSCstate.so
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lib/libSCsymmetry.a
lib/libSCsymmetry.la
lib/libSCsymmetry.so
-lib/libSCsymmetry.so.7
+lib/libSCsymmetry.so.8
lib/libSCwfn.a
lib/libSCwfn.la
lib/libSCwfn.so
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+lib/libSCwfn.so.8
lib/libmpqc.a
lib/libmpqc.la
lib/libmpqc.so
-lib/libmpqc.so.7
+lib/libmpqc.so.8
+lib/libSCcints.so.8
+lib/libSCcints.la
+lib/libSCcints.a
+lib/libSCmbptr12.so.8
+lib/libSCmbptr12.la
+lib/libSCmbptr12.a
share/mpqc/%%VERSION%%/basis/3-21PPg.kv
share/mpqc/%%VERSION%%/basis/3-21PPgS.kv
share/mpqc/%%VERSION%%/basis/3-21g.kv
@@ -469,14 +525,13 @@ share/mpqc/%%VERSION%%/atominfo.kv
share/mpqc/%%VERSION%%/ccarunproc
share/mpqc/%%VERSION%%/magic
share/mpqc/%%VERSION%%/mpqcrunproc
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%%PORTDOCS%%%%DOCSDIR%%/classsc_1_1MolecularFrequencies__coll__graph.png
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@@ -1137,7 +1185,6 @@ share/mpqc/%%VERSION%%/mpqcrunproc
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