Update to 2.3.1.
* documents are now generated with doxygen. * sort pkg-plist. * build with libint; now supports some r12 methods.
This commit is contained in:
Maho Nakata
parent
307460e2a8
commit
0ada2aeeb5
Notes:
svn2git
2021-03-31 03:12:20 +00:00
svn path=/head/; revision=181303
4 changed files with 4750 additions and 4055 deletions
|
|
@ -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>
|
||||
|
|
|
|||
|
|
@ -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
|
||||
|
|
|
|||
|
|
@ -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_ConnollyShape.3 \
|
||||
sc_Convergence.3 \
|
||||
sc_CorrelationTable.3 \
|
||||
sc_DFPUpdate.3 \
|
||||
sc_DIIS.3 \
|
||||
sc_Debugger.3 \
|
||||
sc_DenFunctional.3 \
|
||||
sc_DenIntegrator.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_MolecularEnergy.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_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_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_DistShellPair.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_ISphericalTransform.3 \
|
||||
sc_Identifier.3 \
|
||||
sc_Identity.3 \
|
||||
sc_IdentityTransform.3 \
|
||||
sc_Int1eCints.3 \
|
||||
sc_Int1eV3.3 \
|
||||
sc_Int2eCints.3 \
|
||||
sc_Int2eV3.3 \
|
||||
sc_IntCoor.3 \
|
||||
sc_IntCoorGen.3 \
|
||||
sc_IntMolecularCoor.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_IntegralCints.3 \
|
||||
sc_IntegralV3.3 \
|
||||
sc_IntegrationWeight.3 \
|
||||
sc_IrreducibleRepresentation.3 \
|
||||
sc_KeyVal.3 \
|
||||
sc_LSDACFunctional.3 \
|
||||
sc_LYPCFunctional.3 \
|
||||
sc_LebedevLaikovIntegrator.3 \
|
||||
sc_LinIPSimpleCo.3 \
|
||||
sc_LinOPSimpleCo.3 \
|
||||
sc_LineOpt.3 \
|
||||
sc_LocalSCMatrixKit.3 \
|
||||
sc_MBPT2.3 \
|
||||
sc_MBPT2_R12.3 \
|
||||
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_OneBodyOneCenterInt.3 \
|
||||
sc_OneBodyDerivInt.3 \
|
||||
sc_OneBodyOneCenterDerivInt.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_PsiExEnv.3 \
|
||||
sc_PsiFile11.3 \
|
||||
sc_PsiHSOSHF.3 \
|
||||
sc_PsiInput.3 \
|
||||
sc_PsiSCF.3 \
|
||||
sc_PsiUHF.3 \
|
||||
sc_PsiWavefunction.3 \
|
||||
sc_PthreadThreadGrp.3 \
|
||||
sc_PumaThreadGrp.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_SCMatrix.3 \
|
||||
sc_SCMatrixBlock.3 \
|
||||
sc_SCMatrixBlockIter.3 \
|
||||
sc_SCMatrixDiagBlock.3 \
|
||||
sc_SCMatrixDiagSubBlock.3 \
|
||||
sc_SCMatrixKit.3 \
|
||||
sc_SCMatrixLTriBlock.3 \
|
||||
sc_SCMatrixLTriSubBlock.3 \
|
||||
sc_SCMatrixRectBlock.3 \
|
||||
sc_SCMatrixRectSubBlock.3 \
|
||||
sc_SCMatrixSubblockIter.3 \
|
||||
sc_SCVector.3 \
|
||||
sc_SCVectorSimpleBlock.3 \
|
||||
sc_SCVectorSimpleSubBlock.3 \
|
||||
sc_SOBasis.3 \
|
||||
sc_SOTransform.3 \
|
||||
sc_ShellRotation.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_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_SphericalTransformIter.3 \
|
||||
sc_IntegralCints.3 \
|
||||
sc_EriCints.3 \
|
||||
sc_GRTCints.3 \
|
||||
sc_Int1eCints.3 \
|
||||
sc_Int2eCints.3 \
|
||||
sc_OneBodyIntCints.3 \
|
||||
sc_PrimPairsCints.3 \
|
||||
sc_ShellPairCints.3 \
|
||||
sc_ShellPairsCints.3 \
|
||||
sc_ShellRotation.3 \
|
||||
sc_ShmMemoryGrp.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_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_ThreadLock.3 \
|
||||
sc_ThreadLockHolder.3 \
|
||||
sc_Timer.3 \
|
||||
sc_TorsSimpleCo.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_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_VWNLCFunctional.3 \
|
||||
sc_Volume.3 \
|
||||
sc_Wavefunction.3 \
|
||||
sc_PW92LCFunctional.3 \
|
||||
sc_PZ81LCFunctional.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_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_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_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_PsiInput.3 \
|
||||
sc_PsiWavefunction.3 \
|
||||
sc_PsiSCF.3 \
|
||||
sc_PsiCLHF.3 \
|
||||
sc_PsiHSOSHF.3 \
|
||||
sc_PsiUHF.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_SCExtrapData.3 \
|
||||
sc_SCExtrapError.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_SymmSCMatrix.3 \
|
||||
sc_DiagSCMatrix.3 \
|
||||
sc_SCMatrixBlockIter.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_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_MsgStateSend.3 \
|
||||
sc_MsgStateBufRecv.3 \
|
||||
sc_MsgStateRecv.3 \
|
||||
sc_StateSend.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_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_TranslateDataOut.3 \
|
||||
sc_TranslateDataIn.3
|
||||
|
|
|
|||
File diff suppressed because it is too large
Load diff
Loading…
Reference in a new issue