diff options
| author | Maho Nakata <maho@FreeBSD.org> | 2007-01-02 22:14:41 +0000 |
|---|---|---|
| committer | Maho Nakata <maho@FreeBSD.org> | 2007-01-02 22:14:41 +0000 |
| commit | 0ada2aeeb5be4226844fcbb8aa20d90ebdd05697 (patch) | |
| tree | 6e0b7a0954399b215f848d92e588c794526bc04d /science/mpqc | |
| parent | 307460e2a8e99a76a5a4081af0d43e21b5b50ca7 (diff) | |
| download | ports-0ada2aeeb5be4226844fcbb8aa20d90ebdd05697.tar.gz ports-0ada2aeeb5be4226844fcbb8aa20d90ebdd05697.zip | |
Notes
Diffstat (limited to 'science/mpqc')
| -rw-r--r-- | science/mpqc/Makefile | 58 | ||||
| -rw-r--r-- | science/mpqc/distinfo | 6 | ||||
| -rw-r--r-- | science/mpqc/files/manpages | 522 | ||||
| -rw-r--r-- | science/mpqc/pkg-plist | 8185 |
4 files changed, 4733 insertions, 4038 deletions
diff --git a/science/mpqc/Makefile b/science/mpqc/Makefile index 5efde900a4f9..ffbea0dbe880 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 719a8d89539c..ea54b1ff17a3 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 5b97cf5eda53..358294b8011d 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 \ 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+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 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