FreeBSD Ports

science/mpqc 2.3.1_54

Massively Parallel Quantum Chemistry Program

Repository
FreeBSD ports
Maintainer
[email protected]
Last update
Commit
3f33d68351
License
GPLv2
Categories
science, parallel
Package size
33052.9 KiB, 111901.1 KiB installed

Description

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 single many-core computers to massively parallel computers. Its design is object oriented, using the C++ programming language.

Capabilities * 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. * Second order closed shell Moller-Plesset perturbation theory energies and gradients. * Second order Moller-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 & (it may take few days, though) For details, please see file:///usr/local/share/doc/mpqc/hierarchy.html or http://www.mpqc.org/mpqc-html/mpqcval.html

Install

As a binary package — by origin, or by package name:

pkg install science/mpqc
pkg install mpqc

From the ports tree:

cd /usr/ports/science/mpqc/ && make install clean

To depend on this port in another port's Makefile:

RUN_DEPENDS=	mpqc>0:science/mpqc
LIB_DEPENDS=	libSCbasis.so:science/mpqc

Packages

The version each package repository carries. “-” means the repository builds no package of it, “n/a” that there is no such repository.

Repositoryaarch64amd64armv6armv7i386
FreeBSD:14:latest2.3.1_542.3.1_54-2.3.1_522.3.1_54
FreeBSD:14:quarterly2.3.1_542.3.1_54n/a2.3.1_522.3.1_54
FreeBSD:15:latest2.3.1_542.3.1_54n/a2.3.1_522.3.1_52
FreeBSD:15:quarterly2.3.1_542.3.1_54n/an/an/a
FreeBSD:16:latest2.3.1_542.3.1_54n/an/an/a
FreeBSD:16:quarterlyn/an/an/an/an/a

Dependencies

As this port's Makefile names them.

Build 1

Library 1

Runtime 2

The full lists below include those, and their dependencies in turn.

All build dependencies 136

The first 100 are listed.

All run dependencies 135

The first 100 are listed.

Configuration

Options name: science_mpqc

OptionDefaultDescription
ATLASoffLink with ATLAS instead of BLAS
DOXYGENonBuild documentation with Doxygen
EXAMPLESoffBuild and/or install examples
ICCoffBuild with ICC compiler instead
MPIonMPI (Message Passing Interface) support
OPTIFLAGSoffBuild with optimized flags
USES
fortran gmake libtool localbase perl5 shebangfix tar:bzip2
Service scripts
none

Files

Manual pages 649
  • LocalHSOSContribution(3)
  • LocalHSOSEnergyContribution(3)
  • LocalHSOSGradContribution(3)
  • MPQC_CartesianIterCCA(3)
  • TCPClientConnection(3)
  • TCPIOSocket(3)
  • TCPServerConnection(3)
  • TCPServerSocket(3)
  • TCPSocket(3)
  • Taylor_Fjt_Eval(3)
  • YYSTYPE(3)
  • errno_exception(3)
  • molrender(1)
  • mpqc(1)
  • mpqcrun(1)
  • point(3)
  • sc-config(1)
  • sc-libtool(1)
  • sc-mkf77sym(1)
  • sc_ALevelShift(3)
  • sc_ARMCIMemoryGrp(3)
  • sc_AVLMap(3)
  • sc_AVLMapNode(3)
  • sc_AVLMap_iterator(3)
  • sc_AVLSet(3)
  • sc_AVLSet_iterator(3)
  • sc_AccResult(3)
  • sc_AccResultInfo(3)
  • sc_AccumEffectiveH(3)
  • sc_AccumH(3)
  • sc_AccumHNull(3)
  • sc_ActiveMsgMemoryGrp(3)
  • sc_AggregateKeyVal(3)
  • sc_AlgorithmException(3)
  • sc_AngularIntegrator(3)
  • sc_AnimatedObject(3)
  • sc_Appearance(3)
  • sc_AssignedKeyVal(3)
  • sc_AtomInfo(3)
  • sc_AtomProximityColorizer(3)
  • sc_BEMSolvent(3)
  • sc_BEMSolventH(3)
  • sc_BFGSUpdate(3)
  • sc_BLevelShift(3)
  • sc_Backtrack(3)
  • sc_BasisFileSet(3)
  • sc_BatchElectronDensity(3)
  • sc_BcastState(3)
  • sc_BcastStateInBin(3)
  • sc_BcastStateRecv(3)
  • sc_BcastStateSend(3)
  • sc_Becke88XFunctional(3)
  • sc_BeckeIntegrationWeight(3)
  • sc_BendSimpleCo(3)
  • sc_BiggestContribs(3)
  • sc_BitArrayLTri(3)
  • sc_BlockedDiagSCMatrix(3)
  • sc_BlockedSCElementOp(3)
  • sc_BlockedSCElementOp2(3)
  • sc_BlockedSCElementOp3(3)
  • sc_BlockedSCMatrix(3)
  • sc_BlockedSCMatrixKit(3)
  • sc_BlockedSCVector(3)
  • sc_BlockedSymmSCMatrix(3)
  • sc_BuildIntV3(3)
  • sc_CCAEnv(3)
  • sc_CLHF(3)
  • sc_CLKS(3)
  • sc_CLSCF(3)
  • sc_CS2Sphere(3)
  • sc_CSGrad34Qbtr(3)
  • sc_CSGradErep12Qtr(3)
  • sc_CSGradS2PDM(3)
  • sc_CartMolecularCoor(3)
  • sc_CartesianIter(3)
  • sc_CartesianIterCCA(3)
  • sc_CartesianIterCints(3)
  • sc_CartesianIterV3(3)
  • sc_CharacterTable(3)
  • sc_ClassDesc(3)
  • sc_Color(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_DensityColorizer(3)
  • sc_DerivCenters(3)
  • sc_DescribedClass(3)
  • sc_DescribedClassProxy(3)
  • sc_DescribedMemberDatum(3)
  • sc_DiagMolecularHessian(3)
  • sc_DiagSCMatrix(3)
  • sc_DiagSCMatrixdouble(3)
  • sc_DipoleData(3)
  • sc_DipoleIntV3(3)
  • sc_DiscreteConnollyShape(3)
  • sc_DistDiagSCMatrix(3)
  • sc_DistSCMatrix(3)
  • sc_DistSCMatrixKit(3)
  • sc_DistSCMatrixListSubblockIter(3)
  • sc_DistSCVector(3)
  • sc_DistShellPair(3)
  • sc_DistShellPair_SharedData(3)
  • sc_DistSymmSCMatrix(3)
  • sc_EAVLMMap(3)
  • sc_EAVLMMapNode(3)
  • sc_EAVLMMap_iterator(3)
  • sc_EFCOpt(3)
  • sc_Edge(3)
  • sc_EfieldDotVectorData(3)
  • sc_EfieldDotVectorIntV3(3)
  • sc_ElectronDensity(3)
  • sc_EriCints(3)
  • sc_EulerMaclaurinRadialIntegrator(3)
  • sc_ExEnv(3)
  • sc_ExtendedHuckelWfn(3)
  • sc_ExtentData(3)
  • sc_FJT(3)
  • sc_FeatureNotImplemented(3)
  • sc_FileGrp(3)
  • sc_FileOperationFailed(3)
  • sc_FileRender(3)
  • sc_FinDispMolecularHessian(3)
  • sc_ForceLink(3)
  • sc_ForceLinkBase(3)
  • sc_FreeData(3)
  • sc_Function(3)
  • sc_G96XFunctional(3)
  • sc_GBuild(3)
  • sc_GDIISOpt(3)
  • sc_GPetite4(3)
  • sc_GRTCints(3)
  • sc_GSGeneralEffH(3)
  • sc_GSHighSpinEffH(3)
  • sc_GaussLegendreAngularIntegrator(3)
  • sc_GaussTriangleIntegrator(3)
  • sc_GaussianBasisSet(3)
  • sc_GaussianBasisSet_ValueData(3)
  • sc_GaussianShell(3)
  • sc_GenPetite4(3)
  • sc_GetLongOpt(3)
  • sc_GlobalCounter(3)
  • sc_GlobalMsgIter(3)
  • sc_GradDensityColorizer(3)
  • sc_GrpArithmeticAndReduce(3)
  • sc_GrpArithmeticOrReduce(3)
  • sc_GrpArithmeticXOrReduce(3)
  • sc_GrpFunctionReduce(3)
  • sc_GrpMaxReduce(3)
  • sc_GrpMinReduce(3)
  • sc_GrpProductReduce(3)
  • sc_GrpReduce(3)
  • sc_GrpSumReduce(3)
  • sc_GuessMolecularHessian(3)
  • sc_HCoreWfn(3)
  • sc_HSOSHF(3)
  • sc_HSOSKS(3)
  • sc_HSOSSCF(3)
  • sc_HSOSV1Erep1Qtr(3)
  • sc_HessianUpdate(3)
  • sc_HypercubeGMI(3)
  • sc_HypercubeTopology(3)
  • sc_IPV2(3)
  • sc_ISphericalTransform(3)
  • sc_ISphericalTransformCCA(3)
  • sc_ISphericalTransformCints(3)
  • sc_ISphericalTransformV3(3)
  • sc_Identifier(3)
  • sc_Identity(3)
  • sc_IdentityTransform(3)
  • sc_ImplicitSurfacePolygonizer(3)
  • sc_InputError(3)
  • sc_Int1eCCA(3)
  • sc_Int1eCints(3)
  • sc_Int1eV3(3)
  • sc_Int2eCCA(3)
  • sc_Int2eCints(3)
  • sc_Int2eV3(3)
  • sc_Int2eV3_store_list(3)
  • sc_IntCoor(3)
  • sc_IntCoorGen(3)
  • sc_IntMolecularCoor(3)
  • sc_IntV3Arraydouble2(3)
  • sc_IntV3Arraydouble3(3)
  • sc_IntV3Arraydoublep2(3)
  • sc_IntV3Arraydoublep3(3)
  • sc_IntV3Arraydoublep4(3)
  • sc_IntV3Arrayint3(3)
  • sc_IntV3Arrayint4(3)
  • sc_Integral(3)
  • sc_IntegralCCA(3)
  • sc_IntegralCints(3)
  • sc_IntegralKey(3)
  • sc_IntegralLink(3)
  • sc_IntegralStorer(3)
  • sc_IntegralV3(3)
  • sc_IntegrationWeight(3)
  • sc_IrreducibleRepresentation(3)
  • sc_IsosurfaceGen(3)
  • sc_KeyVal(3)
  • sc_KeyValValue(3)
  • sc_KeyValValueRefDescribedClass(3)
  • sc_KeyValValueString(3)
  • sc_KeyValValueboolean(3)
  • sc_KeyValValuechar(3)
  • sc_KeyValValuedouble(3)
  • sc_KeyValValuefloat(3)
  • sc_KeyValValueint(3)
  • sc_KeyValValuepchar(3)
  • sc_KeyValValuesize(3)
  • sc_KeyValValuestring(3)
  • sc_LSDACFunctional(3)
  • sc_LYPCFunctional(3)
  • sc_LebedevLaikovIntegrator(3)
  • sc_LevelShift(3)
  • sc_LibintStaticInterface(3)
  • sc_Libr12StaticInterface(3)
  • sc_LimitExceeded(3)
  • sc_LinIPSimpleCo(3)
  • sc_LinOPSimpleCo(3)
  • sc_LineOpt(3)
  • sc_LocalCLHFContribution(3)
  • sc_LocalCLHFEnergyContribution(3)
  • sc_LocalCLHFGradContribution(3)
  • sc_LocalCLKSContribution(3)
  • sc_LocalCLKSEnergyContribution(3)
  • sc_LocalDiagSCMatrix(3)
  • sc_LocalGBuild(3)
  • sc_LocalHSOSKSContribution(3)
  • sc_LocalHSOSKSEnergyContribution(3)
  • sc_LocalLBGBuild(3)
  • sc_LocalOSSContribution(3)
  • sc_LocalOSSEnergyContribution(3)
  • sc_LocalOSSGradContribution(3)
  • sc_LocalSCMatrix(3)
  • sc_LocalSCMatrixKit(3)
  • sc_LocalSCVector(3)
  • sc_LocalSymmSCMatrix(3)
  • sc_LocalTBGrad(3)
  • sc_LocalTCContribution(3)
  • sc_LocalTCEnergyContribution(3)
  • sc_LocalTCGradContribution(3)
  • sc_LocalUHFContribution(3)
  • sc_LocalUHFEnergyContribution(3)
  • sc_LocalUHFGradContribution(3)
  • sc_LocalUKSContribution(3)
  • sc_LocalUKSEnergyContribution(3)
  • sc_MBPT2(3)
  • sc_MBPT2_R12(3)
  • sc_MCSearch(3)
  • sc_MOIndexSpace(3)
  • sc_MOIntsTransformFactory(3)
  • sc_MOLagrangian(3)
  • sc_MOPairIter(3)
  • sc_MOPairIterFactory(3)
  • sc_MP2BasisExtrap(3)
  • sc_MP2R12Energy(3)
  • sc_MPIMessageGrp(3)
  • sc_MTMPIMemoryGrp(3)
  • sc_MachineTopology(3)
  • sc_Material(3)
  • sc_MaxIterExceeded(3)
  • sc_MemAllocFailed(3)
  • sc_MemoryDataRequest(3)
  • sc_MemoryDataRequestQueue(3)
  • sc_MemoryGrp(3)
  • sc_MemoryGrpBuf(3)
  • sc_MemoryIter(3)
  • sc_MessageGrp(3)
  • sc_MolEnergyConvergence(3)
  • sc_MolFreqAnimate(3)
  • sc_MolecularCoor(3)
  • sc_MolecularEnergy(3)
  • sc_MolecularFormula(3)
  • sc_MolecularFrequencies(3)
  • sc_MolecularHessian(3)
  • sc_Molecule(3)
  • sc_MoleculeColorizer(3)
  • sc_MsgMemoryGrp(3)
  • sc_MsgStateBufRecv(3)
  • sc_MsgStateRecv(3)
  • sc_MsgStateSend(3)
  • sc_NCAccResult(3)
  • sc_NCResult(3)
  • sc_NElFunctional(3)
  • sc_NewP86CFunctional(3)
  • sc_NewtonOpt(3)
  • sc_NonlinearTransform(3)
  • sc_NonreentrantUncappedTorusHoleShape(3)
  • sc_OOGLRender(3)
  • sc_OSSHF(3)
  • sc_OSSSCF(3)
  • sc_OneBody3IntOp(3)
  • sc_OneBodyDerivInt(3)
  • sc_OneBodyDerivIntCCA(3)
  • sc_OneBodyDerivIntV3(3)
  • sc_OneBodyInt(3)
  • sc_OneBodyIntCCA(3)
  • sc_OneBodyIntCints(3)
  • sc_OneBodyIntIter(3)
  • sc_OneBodyIntOp(3)
  • sc_OneBodyIntV3(3)
  • sc_OneBodyOneCenterDerivInt(3)
  • sc_OneBodyOneCenterInt(3)
  • sc_OneBodyOneCenterWrapper(3)
  • sc_OneBodySOInt(3)
  • sc_OneBodyWavefunction(3)
  • sc_Optimize(3)
  • sc_Orbital(3)
  • sc_OutSimpleCo(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_ParallelRegionTimer(3)
  • sc_Parameter(3)
  • sc_ParentClass(3)
  • sc_ParentClasses(3)
  • sc_ParsedKeyVal(3)
  • sc_PetiteList(3)
  • sc_PointChargeData(3)
  • sc_PointChargeIntV3(3)
  • sc_PointGroup(3)
  • sc_PointInputData(3)
  • sc_PointInputData_SpinData(3)
  • sc_PointOutputData(3)
  • sc_Pool(3)
  • sc_PoolData(3)
  • sc_PoolData_[union].__unnamed0__(3)
  • sc_PowellUpdate(3)
  • sc_PrefixKeyVal(3)
  • sc_PrimPairsCints(3)
  • sc_ProcFileGrp(3)
  • sc_ProcMemoryGrp(3)
  • sc_ProcMessageGrp(3)
  • sc_ProcThreadGrp(3)
  • sc_ProgrammingError(3)
  • sc_PsiCCSD(3)
  • sc_PsiCCSD_T(3)
  • sc_PsiCLHF(3)
  • sc_PsiEffH(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_R12Amplitudes(3)
  • sc_R12IntEval(3)
  • sc_R12IntEvalInfo(3)
  • sc_R12IntsAcc(3)
  • sc_R12IntsAcc_MPIIOFile(3)
  • sc_R12IntsAcc_MPIIOFile_Ind(3)
  • sc_R12IntsAcc_MPIIOFile_PairBlkInfo(3)
  • sc_R12IntsAcc_MemoryGrp(3)
  • sc_R12IntsAcc_Node0File(3)
  • sc_RDMAMemoryGrp(3)
  • sc_RadialAngularIntegrator(3)
  • sc_RadialIntegrator(3)
  • sc_RangeLock(3)
  • sc_RangeLockItem(3)
  • sc_ReadMolecularHessian(3)
  • sc_RedundMolecularCoor(3)
  • sc_RedundantCartesianIter(3)
  • sc_RedundantCartesianIterCCA(3)
  • sc_RedundantCartesianIterCints(3)
  • sc_RedundantCartesianIterV3(3)
  • sc_RedundantCartesianSubIter(3)
  • sc_RedundantCartesianSubIterCCA(3)
  • sc_RedundantCartesianSubIterCints(3)
  • sc_RedundantCartesianSubIterV3(3)
  • sc_ReentrantUncappedTorusHoleShape(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_Render(3)
  • sc_RenderedBallMolecule(3)
  • sc_RenderedMolecularSurface(3)
  • sc_RenderedMolecule(3)
  • sc_RenderedObject(3)
  • sc_RenderedObjectSet(3)
  • sc_RenderedPolygons(3)
  • sc_RenderedPolylines(3)
  • sc_RenderedSphere(3)
  • sc_RenderedStickMolecule(3)
  • sc_ReplDiagSCMatrix(3)
  • sc_ReplSCMatrix(3)
  • sc_ReplSCMatrixKit(3)
  • sc_ReplSCMatrixListSubblockIter(3)
  • sc_ReplSCVector(3)
  • sc_ReplSymmSCMatrix(3)
  • sc_Result(3)
  • sc_ResultInfo(3)
  • sc_SCBlockInfo(3)
  • sc_SCDestructiveElementProduct(3)
  • sc_SCDimension(3)
  • sc_SCElementAccumulateDiagSCMatrix(3)
  • sc_SCElementAccumulateSCMatrix(3)
  • sc_SCElementAccumulateSCVector(3)
  • sc_SCElementAccumulateSymmSCMatrix(3)
  • sc_SCElementAssign(3)
  • sc_SCElementDot(3)
  • sc_SCElementInvert(3)
  • sc_SCElementKNorm(3)
  • sc_SCElementMaxAbs(3)
  • sc_SCElementMinAbs(3)
  • sc_SCElementOp(3)
  • sc_SCElementOp2(3)
  • sc_SCElementOp3(3)
  • sc_SCElementRandomize(3)
  • sc_SCElementScalarProduct(3)
  • sc_SCElementScale(3)
  • sc_SCElementScaleDiagonal(3)
  • sc_SCElementShiftDiagonal(3)
  • sc_SCElementSquareRoot(3)
  • sc_SCElementSumAbs(3)
  • sc_SCException(3)
  • sc_SCExtrapData(3)
  • sc_SCExtrapError(3)
  • sc_SCF(3)
  • sc_SCFEnergy(3)
  • sc_SCFormIO(3)
  • sc_SCMatrix(3)
  • sc_SCMatrix3(3)
  • sc_SCMatrixBlock(3)
  • sc_SCMatrixBlockIter(3)
  • sc_SCMatrixBlockList(3)
  • sc_SCMatrixBlockListIter(3)
  • sc_SCMatrixBlockListLink(3)
  • sc_SCMatrixCompositeSubblockIter(3)
  • sc_SCMatrixDiagBlock(3)
  • sc_SCMatrixDiagBlockIter(3)
  • sc_SCMatrixDiagSubBlock(3)
  • sc_SCMatrixDiagSubBlockIter(3)
  • sc_SCMatrixJointSubblockIter(3)
  • sc_SCMatrixKit(3)
  • sc_SCMatrixLTriBlock(3)
  • sc_SCMatrixLTriBlockIter(3)
  • sc_SCMatrixLTriSubBlock(3)
  • sc_SCMatrixLTriSubBlockIter(3)
  • sc_SCMatrixListSubblockIter(3)
  • sc_SCMatrixNullSubblockIter(3)
  • sc_SCMatrixRectBlock(3)
  • sc_SCMatrixRectBlockIter(3)
  • sc_SCMatrixRectSubBlock(3)
  • sc_SCMatrixRectSubBlockIter(3)
  • sc_SCMatrixSimpleSubblockIter(3)
  • sc_SCMatrixSubblockIter(3)
  • sc_SCMatrixdouble(3)
  • sc_SCVector(3)
  • sc_SCVector3(3)
  • sc_SCVectorSimpleBlock(3)
  • sc_SCVectorSimpleBlockIter(3)
  • sc_SCVectorSimpleSubBlock(3)
  • sc_SCVectorSimpleSubBlockIter(3)
  • sc_SCVectordouble(3)
  • sc_SO(3)
  • sc_SOBasis(3)
  • sc_SOTransform(3)
  • sc_SOTransformFunction(3)
  • sc_SOTransformShell(3)
  • sc_SO_block(3)
  • sc_SSAccResult(3)
  • sc_SavableState(3)
  • sc_SavableStateProxy(3)
  • sc_ScaledTorsSimpleCo(3)
  • sc_SelfConsistentExtrapolation(3)
  • sc_SetIntCoor(3)
  • sc_Shape(3)
  • sc_ShellExtent(3)
  • sc_ShellPairCints(3)
  • sc_ShellPairIter(3)
  • sc_ShellPairsCints(3)
  • sc_ShellQuartetIter(3)
  • sc_ShellRotation(3)
  • sc_ShmMemoryGrp(3)
  • sc_ShmMessageGrp(3)
  • sc_SimpleCo(3)
  • sc_SlaterXFunctional(3)
  • sc_SpatialMOPairIter(3)
  • sc_SpatialMOPairIter_eq(3)
  • sc_SpatialMOPairIter_neq(3)
  • sc_SphereShape(3)
  • sc_SphericalTransform(3)
  • sc_SphericalTransformCCA(3)
  • sc_SphericalTransformCints(3)
  • sc_SphericalTransformComponent(3)
  • sc_SphericalTransformComponentCCA(3)
  • sc_SphericalTransformComponentCints(3)
  • sc_SphericalTransformComponentV3(3)
  • sc_SphericalTransformIter(3)
  • sc_SphericalTransformV3(3)
  • sc_Stack(3)
  • sc_StateClassData(3)
  • sc_StateIn(3)
  • sc_StateInBin(3)
  • sc_StateInData(3)
  • sc_StateInFile(3)
  • sc_StateInText(3)
  • sc_StateOut(3)
  • sc_StateOutBin(3)
  • sc_StateOutData(3)
  • sc_StateOutFile(3)
  • sc_StateOutText(3)
  • sc_StateRecv(3)
  • sc_StateSend(3)
  • sc_StdDenFunctional(3)
  • sc_SteepestDescentOpt(3)
  • sc_StreSimpleCo(3)
  • sc_StringKeyVal(3)
  • sc_SumAccumH(3)
  • sc_SumDenFunctional(3)
  • sc_SumIntCoor(3)
  • sc_SumMolecularEnergy(3)
  • sc_SymRep(3)
  • sc_SymmMolecularCoor(3)
  • sc_SymmOneBodyIntIter(3)
  • sc_SymmSCMatrix(3)
  • sc_SymmSCMatrix2SCExtrapData(3)
  • sc_SymmSCMatrix4SCExtrapData(3)
  • sc_SymmSCMatrixNSCExtrapData(3)
  • sc_SymmSCMatrixSCExtrapData(3)
  • sc_SymmSCMatrixSCExtrapError(3)
  • sc_SymmSCMatrixdouble(3)
  • sc_SymmTwoBodyIntIter(3)
  • sc_SymmetryOperation(3)
  • sc_SyscallFailed(3)
  • sc_SystemException(3)
  • sc_TBGrad(3)
  • sc_TCHF(3)
  • sc_TCSCF(3)
  • sc_TaylorMolecularEnergy(3)
  • sc_TestEffH(3)
  • sc_Thread(3)
  • sc_ThreadGrp(3)
  • sc_ThreadLock(3)
  • sc_ThreadLockHolder(3)
  • sc_TimedRegion(3)
  • sc_Timer(3)
  • sc_ToleranceExceeded(3)
  • sc_TorsSimpleCo(3)
  • sc_Transform(3)
  • sc_TranslateData(3)
  • sc_TranslateDataByteSwap(3)
  • sc_TranslateDataIn(3)
  • sc_TranslateDataOut(3)
  • sc_TriInterpCoef(3)
  • sc_TriInterpCoefKey(3)
  • sc_Triangle(3)
  • sc_TriangleIntegrator(3)
  • sc_TriangulatedImplicitSurface(3)
  • sc_TriangulatedSurface(3)
  • sc_TriangulatedSurfaceIntegrator(3)
  • sc_TwoBodyDerivInt(3)
  • sc_TwoBodyDerivIntCCA(3)
  • sc_TwoBodyDerivIntCints(3)
  • sc_TwoBodyDerivIntV3(3)
  • sc_TwoBodyGrid(3)
  • sc_TwoBodyInt(3)
  • sc_TwoBodyIntCCA(3)
  • sc_TwoBodyIntCints(3)
  • sc_TwoBodyIntIter(3)
  • sc_TwoBodyIntV3(3)
  • sc_TwoBodyMOIntsTransform(3)
  • sc_TwoBodyMOIntsTransform_123Inds(3)
  • sc_TwoBodyMOIntsTransform_12Inds(3)
  • sc_TwoBodyMOIntsTransform_13Inds(3)
  • sc_TwoBodyMOIntsTransform_MOSpaces(3)
  • sc_TwoBodyMOIntsTransform_ijxy(3)
  • sc_TwoBodyMOIntsTransform_ikjy(3)
  • sc_TwoBodyMOIntsTransform_ixjy(3)
  • sc_TwoBodySOInt(3)
  • sc_TwoBodyThreeCenterDerivInt(3)
  • sc_TwoBodyThreeCenterInt(3)
  • sc_TwoBodyThreeCenterIntV3(3)
  • sc_TwoBodyTwoCenterDerivInt(3)
  • sc_TwoBodyTwoCenterInt(3)
  • sc_TwoBodyTwoCenterIntV3(3)
  • sc_UHF(3)
  • sc_UKS(3)
  • sc_Uncapped5SphereExclusionShape(3)
  • sc_UncappedTorusHoleShape(3)
  • sc_UnionShape(3)
  • sc_Units(3)
  • sc_UnrestrictedSCF(3)
  • sc_UsedData(3)
  • sc_VDWShape(3)
  • sc_VWN1LCFunctional(3)
  • sc_VWN2LCFunctional(3)
  • sc_VWN3LCFunctional(3)
  • sc_VWN4LCFunctional(3)
  • sc_VWN5LCFunctional(3)
  • sc_VWNLCFunctional(3)
  • sc_Vertex(3)
  • sc_Volume(3)
  • sc_Wavefunction(3)
  • sc_X(3)
  • sc_XalphaFunctional(3)
  • sc_Y(3)
  • sc_auto_vec(3)
  • sc_canonical_aaaa(3)
  • sc_canonical_aabb(3)
  • sc_canonical_aabc(3)
  • sc_canonical_abcd(3)
  • sc_commbuf_struct(3)
  • sc_contribution(3)
  • sc_der_centersv3_t(3)
  • sc_distsize_t(3)
  • sc_intMessageGrp(3)
  • sc_intlist_struct(3)
  • sc_ip_cwk_stack_struct(3)
  • sc_ip_keyword_tree_list_struct(3)
  • sc_ip_keyword_tree_struct(3)
  • sc_ip_string_list_struct(3)
  • sc_mPW91XFunctional(3)
  • sc_mat3(3)
  • sc_mat4(3)
  • sc_message_struct(3)
  • sc_msgbuf_struct(3)
  • sc_prim_pair_t(3)
  • sc_scprintf(3)
  • sc_type_info_key(3)
  • sc_vec2(3)
  • sc_vec3(3)
  • sc_vec4(3)
  • scls(1)
  • scpr(1)
  • vertex(3)
  • vertices(3)
pkg-plist 6583
  • bin/ccarun
  • bin/chkmpqcout
  • bin/molrender
  • bin/mpqc
  • bin/mpqcrun
  • bin/sc-config
  • bin/sc-libtool
  • bin/sc-mkf77sym
  • bin/scls
  • bin/scpr
  • bin/tkmolrender
  • include/chemistry/molecule/LIBS.h
  • include/chemistry/molecule/atominfo.h
  • include/chemistry/molecule/coor.h
  • include/chemistry/molecule/energy.h
  • include/chemistry/molecule/fdhess.h
  • include/chemistry/molecule/formula.h
  • include/chemistry/molecule/hess.h
  • include/chemistry/molecule/linkage.h
  • include/chemistry/molecule/localdef.h
  • include/chemistry/molecule/molecule.h
  • include/chemistry/molecule/molfreq.h
  • include/chemistry/molecule/molrender.h
  • include/chemistry/molecule/molshape.h
  • include/chemistry/molecule/simple.h
  • include/chemistry/molecule/taylor.h
  • include/chemistry/qc/basis/LIBS.h
  • include/chemistry/qc/basis/basis.h
  • include/chemistry/qc/basis/cartiter.h
  • include/chemistry/qc/basis/dercent.h
  • include/chemistry/qc/basis/distshpair.h
  • include/chemistry/qc/basis/extent.h
  • include/chemistry/qc/basis/f77sym.h
  • include/chemistry/qc/basis/files.h
  • include/chemistry/qc/basis/gaussbas.h
  • include/chemistry/qc/basis/gaussshell.h
  • include/chemistry/qc/basis/gpetite.h
  • include/chemistry/qc/basis/integral.h
  • include/chemistry/qc/basis/obint.h
  • include/chemistry/qc/basis/orthog.h
  • include/chemistry/qc/basis/petite.h
  • include/chemistry/qc/basis/shellrot.h
  • include/chemistry/qc/basis/sobasis.h
  • 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/dft/LIBS.h
  • include/chemistry/qc/dft/clks.h
  • include/chemistry/qc/dft/clkstmpl.h
  • include/chemistry/qc/dft/functional.h
  • include/chemistry/qc/dft/hsosks.h
  • include/chemistry/qc/dft/hsoskstmpl.h
  • include/chemistry/qc/dft/integrator.h
  • include/chemistry/qc/dft/linkage.h
  • include/chemistry/qc/dft/uks.h
  • include/chemistry/qc/dft/ukstmpl.h
  • include/chemistry/qc/intv3/LIBS.h
  • include/chemistry/qc/intv3/array.h
  • include/chemistry/qc/intv3/cartitv3.h
  • include/chemistry/qc/intv3/fjt.h
  • include/chemistry/qc/intv3/flags.h
  • include/chemistry/qc/intv3/int1e.h
  • include/chemistry/qc/intv3/int2e.h
  • include/chemistry/qc/intv3/intv3.h
  • include/chemistry/qc/intv3/macros.h
  • include/chemistry/qc/intv3/obintv3.h
  • include/chemistry/qc/intv3/storage.h
  • include/chemistry/qc/intv3/tbintv3.h
  • include/chemistry/qc/intv3/tformv3.h
  • include/chemistry/qc/intv3/types.h
  • include/chemistry/qc/intv3/utils.h
  • include/chemistry/qc/mbpt/LIBS.h
  • include/chemistry/qc/mbpt/bzerofast.h
  • include/chemistry/qc/mbpt/csgrad34qb.h
  • include/chemistry/qc/mbpt/csgrade12.h
  • include/chemistry/qc/mbpt/csgrads2pdm.h
  • include/chemistry/qc/mbpt/hsosv1e1.h
  • include/chemistry/qc/mbpt/linkage.h
  • include/chemistry/qc/mbpt/mbpt.h
  • include/chemistry/qc/mbpt/mp2extrap.h

The first 100 are listed.

distinfo 4
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mpqc-2.3.1.tar.bz22.521392e+0618f162ca9cb8b3b05372b0ec3d02b4b8a4a7aabfc7b2abead350ddef8f048ecc
mpqc-val-2.2.3.tar.bz2929332eb8d8c1aff8b383bf684140acd45066d3c438767d357a3f1004fd63f482d866c
mpqc-man-2.2.3.tar.bz2105008da41ae3835408fe0d45f72611bb7014cc5fd0aae4e526f828e83e074c1e252d8
mpqc-html-2.2.3.tar.bz22.756615e+0616c5a980356f931e07a4382e3a585ee3740b6df37713513b3d0f70db363d85a1
Master sites 1
  • SF

Commit history 2

DateCommitCreditsLog message
3f33d68351 Dima Panov science/mpqc: add missed file from doxygen 1.18 regen
3b771e546f Dima Panov science/mpqc: fix plist after devel/doxygen update