diff options
| -rw-r--r-- | science/mpqc/Makefile | 16 | ||||
| -rw-r--r-- | science/mpqc/distinfo | 6 | ||||
| -rw-r--r-- | science/mpqc/files/manpages | 462 | ||||
| -rw-r--r-- | science/mpqc/pkg-plist | 3458 |
4 files changed, 1976 insertions, 1966 deletions
diff --git a/science/mpqc/Makefile b/science/mpqc/Makefile index 3f91a23fb7aa..a3e76c4cdbeb 100644 --- a/science/mpqc/Makefile +++ b/science/mpqc/Makefile @@ -6,7 +6,7 @@ # PORTNAME= mpqc -PORTVERSION= 2.1.2 +PORTVERSION= 2.1.3 CATEGORIES= science parallel MASTER_SITES= http://aros.ca.sandia.gov/~cljanss/mpqc/distrib/ DISTFILES= mpqc-${PORTVERSION}.tar.gz mpqc-val-2.1.0.tar.gz @@ -35,14 +35,22 @@ CONFIGURE_ARGS= --with-cc=${CC} \ USE_PERL5= yes USE_GMAKE= yes ALL_TARGET= # empty +PLIST_SUB+= VERSION=${PORTVERSION} MPQC_COMMAND= ${PREFIX}/bin/mpqc .include "${MASTERDIR}/files/manpages" +.if defined(WITH_OPTIMIZED_FLAGS) +CFLAGS+= -O3 -ffast-math -finline-functions -fomit-frame-pointer -funroll-loops -fexpensive-optimizations -malign-double +CXXFLAGS+= -O3 -ffast-math -finline-functions -fomit-frame-pointer -funroll-loops -fexpensive-optimizations -malign-double -Wno-multichar +.if (${MACHINE_ARCH} == "i386") +CFLAGS+= -mcpu=i686 -march=i686 -mfancy-math-387 +CXXFLAGS+= -mcpu=i686 -march=i686 -mfancy-math-387 +.endif # i386 +.endif + pre-configure: - @${ECHO} "You can override and CFLAGS on the command line." - @${ECHO} "Following is a recommended one." - @${ECHO} "make CFLAGS=\"-malign-double -fexpensive-optimizations -O4 -ffast-math -funroll-loops\"" + @${ECHO} "You can optimize by setting WITH_OPTIMIZED_FLAGS=yes." do-install: @cd ${WRKSRC} ; ${GMAKE} install diff --git a/science/mpqc/distinfo b/science/mpqc/distinfo index 9482726d585c..307585cb35fa 100644 --- a/science/mpqc/distinfo +++ b/science/mpqc/distinfo @@ -1,4 +1,4 @@ -MD5 (mpqc-2.1.2.tar.gz) = 37c9926b5e4bfadefa0ffb07033763f4 +MD5 (mpqc-2.1.3.tar.gz) = ea81bc949e85da0fdd07b5102986f73f MD5 (mpqc-val-2.1.0.tar.gz) = 6bc61c91288d2e45c170542079b60405 -MD5 (mpqc-man-2.1.2.tar.gz) = 856749d3f5b65041228b442441baefe9 -MD5 (mpqc-html-2.1.2.tar.gz) = 5b474ba2f49d7a106fd6e0e98b47c373 +MD5 (mpqc-man-2.1.3.tar.gz) = c50fa85deb3e5d14fe9006c655c0fb9f +MD5 (mpqc-html-2.1.3.tar.gz) = 31daa51cb188af0f9b5406c00174fbdb diff --git a/science/mpqc/files/manpages b/science/mpqc/files/manpages index f1dd2f7e2f82..acc2ab5fd59e 100644 --- a/science/mpqc/files/manpages +++ b/science/mpqc/files/manpages @@ -1,232 +1,232 @@ MAN3= \ -sc__AccResult.3 \ -sc__AccResultInfo.3 \ -sc__ActiveMsgMemoryGrp.3 \ -sc__AngularIntegrator.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__CLSCF.3 \ -sc__CartMolecularCoor.3 \ -sc__CartesianIter.3 \ -sc__CharacterTable.3 \ -sc__ClassDesc.3 \ -sc__ClassKey.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__EFCOpt.3 \ -sc__EulerMaclaurinRadialIntegrator.3 \ -sc__ExEnv.3 \ -sc__FinDispMolecularHessian.3 \ -sc__ForceLink.3 \ -sc__ForceLinkBase.3 \ -sc__Function.3 \ -sc__G96XFunctional.3 \ -sc__GaussLegendreAngularIntegrator.3 \ -sc__GaussianBasisSet.3 \ -sc__GaussianBasisSet__ValueData.3 \ -sc__GaussianShell.3 \ -sc__HSOSHF.3 \ -sc__HSOSSCF.3 \ -sc__HessianUpdate.3 \ -sc__ISphericalTransform.3 \ -sc__Identifier.3 \ -sc__Identity.3 \ -sc__IdentityTransform.3 \ -sc__Int1eV3.3 \ -sc__Int2eV3.3 \ -sc__IntCoor.3 \ -sc__IntCoorGen.3 \ -sc__IntMolecularCoor.3 \ -sc__Integral.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__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__OneBodyIntV3.3 \ -sc__OneBodyWavefunction.3 \ -sc__Optimize.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__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__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__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__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__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__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__TorsSimpleCo.3 \ -sc__TranslateData.3 \ -sc__TranslateDataByteSwap.3 \ -sc__TranslateDataIn.3 \ -sc__TranslateDataOut.3 \ -sc__TwoBodyDerivInt.3 \ -sc__TwoBodyDerivIntV3.3 \ -sc__TwoBodyInt.3 \ -sc__TwoBodyIntV3.3 \ -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__intMessageGrp.3 \ -sc__mPW91XFunctional.3 \ -sc__scprintf.3 +sc_AccResult.3 \ +sc_AccResultInfo.3 \ +sc_ActiveMsgMemoryGrp.3 \ +sc_AngularIntegrator.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_CLSCF.3 \ +sc_CartMolecularCoor.3 \ +sc_CartesianIter.3 \ +sc_CharacterTable.3 \ +sc_ClassDesc.3 \ +sc_ClassKey.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_EFCOpt.3 \ +sc_EulerMaclaurinRadialIntegrator.3 \ +sc_ExEnv.3 \ +sc_FinDispMolecularHessian.3 \ +sc_ForceLink.3 \ +sc_ForceLinkBase.3 \ +sc_Function.3 \ +sc_G96XFunctional.3 \ +sc_GaussLegendreAngularIntegrator.3 \ +sc_GaussianBasisSet.3 \ +sc_GaussianBasisSet_ValueData.3 \ +sc_GaussianShell.3 \ +sc_HSOSHF.3 \ +sc_HSOSSCF.3 \ +sc_HessianUpdate.3 \ +sc_ISphericalTransform.3 \ +sc_Identifier.3 \ +sc_Identity.3 \ +sc_IdentityTransform.3 \ +sc_Int1eV3.3 \ +sc_Int2eV3.3 \ +sc_IntCoor.3 \ +sc_IntCoorGen.3 \ +sc_IntMolecularCoor.3 \ +sc_Integral.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_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_OneBodyIntV3.3 \ +sc_OneBodyWavefunction.3 \ +sc_Optimize.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_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_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_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_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_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_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_TorsSimpleCo.3 \ +sc_TranslateData.3 \ +sc_TranslateDataByteSwap.3 \ +sc_TranslateDataIn.3 \ +sc_TranslateDataOut.3 \ +sc_TwoBodyDerivInt.3 \ +sc_TwoBodyDerivIntV3.3 \ +sc_TwoBodyInt.3 \ +sc_TwoBodyIntV3.3 \ +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_intMessageGrp.3 \ +sc_mPW91XFunctional.3 \ +sc_scprintf.3 diff --git a/science/mpqc/pkg-plist b/science/mpqc/pkg-plist index 74a74566666f..391d73981734 100644 --- a/science/mpqc/pkg-plist +++ b/science/mpqc/pkg-plist @@ -6,277 +6,307 @@ 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/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/integral.h -include/chemistry/qc/basis/obint.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/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/distsh.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 -include/chemistry/qc/mbpt/util.h -include/chemistry/qc/oint3/LIBS.h -include/chemistry/qc/oint3/build.h -include/chemistry/qc/psi/LIBS.h -include/chemistry/qc/psi/linkage.h -include/chemistry/qc/psi/psiexenv.h -include/chemistry/qc/psi/psifile11.h -include/chemistry/qc/psi/psiinput.h -include/chemistry/qc/psi/psiwfn.h -include/chemistry/qc/scf/LIBS.h -include/chemistry/qc/scf/clhf.h -include/chemistry/qc/scf/clhftmpl.h -include/chemistry/qc/scf/clscf.h -include/chemistry/qc/scf/effh.h -include/chemistry/qc/scf/gbuild.h -include/chemistry/qc/scf/hsoshf.h -include/chemistry/qc/scf/hsoshftmpl.h -include/chemistry/qc/scf/hsosscf.h -include/chemistry/qc/scf/lbgbuild.h -include/chemistry/qc/scf/lgbuild.h -include/chemistry/qc/scf/linkage.h -include/chemistry/qc/scf/ltbgrad.h -include/chemistry/qc/scf/osshf.h -include/chemistry/qc/scf/osshftmpl.h -include/chemistry/qc/scf/ossscf.h -include/chemistry/qc/scf/scf.h -include/chemistry/qc/scf/scflocal.h -include/chemistry/qc/scf/scfops.h -include/chemistry/qc/scf/tbgrad.h -include/chemistry/qc/scf/tchf.h -include/chemistry/qc/scf/tchftmpl.h -include/chemistry/qc/scf/tcscf.h -include/chemistry/qc/scf/uhf.h -include/chemistry/qc/scf/uhftmpl.h -include/chemistry/qc/scf/uscf.h -include/chemistry/qc/wfn/LIBS.h -include/chemistry/qc/wfn/accum.h -include/chemistry/qc/wfn/density.h -include/chemistry/qc/wfn/eht.h -include/chemistry/qc/wfn/linkage.h -include/chemistry/qc/wfn/obwfn.h -include/chemistry/qc/wfn/orbital.h -include/chemistry/qc/wfn/solvent.h -include/chemistry/qc/wfn/wfn.h -include/chemistry/solvent/LIBS.h -include/chemistry/solvent/bem.h -include/math/isosurf/LIBS.h -include/math/isosurf/edge.h -include/math/isosurf/edgedefs.h -include/math/isosurf/implicit.h -include/math/isosurf/isosurf.h -include/math/isosurf/shape.h -include/math/isosurf/surf.h -include/math/isosurf/triangle.h -include/math/isosurf/tricoef.h -include/math/isosurf/vertex.h -include/math/isosurf/volume.h -include/math/isosurf/volume_i.h -include/math/linpackd/LIBS.h -include/math/linpackd/linpackd.h -include/math/optimize/LIBS.h -include/math/optimize/conv.h -include/math/optimize/diis.h -include/math/optimize/efc.h -include/math/optimize/function.h -include/math/optimize/gdiis.h -include/math/optimize/linkage.h -include/math/optimize/newton.h -include/math/optimize/opt.h -include/math/optimize/qnewton.h -include/math/optimize/scextrap.h -include/math/optimize/scextrapmat.h -include/math/optimize/steep.h -include/math/optimize/transform.h -include/math/optimize/update.h -include/math/scmat/LIBS.h -include/math/scmat/abstract.h -include/math/scmat/blkiter.h -include/math/scmat/block.h -include/math/scmat/blocked.h -include/math/scmat/cmatrix.h -include/math/scmat/dim.h -include/math/scmat/dist.h -include/math/scmat/disthql.h -include/math/scmat/elemop.h -include/math/scmat/f77sym.h -include/math/scmat/linkage.h -include/math/scmat/local.h -include/math/scmat/matrix.h -include/math/scmat/matrix3.h -include/math/scmat/matrix_i.h -include/math/scmat/mops.h -include/math/scmat/offset.h -include/math/scmat/repl.h -include/math/scmat/result.h -include/math/scmat/vector3.h -include/math/scmat/vector3_i.h -include/math/symmetry/LIBS.h -include/math/symmetry/corrtab.h -include/math/symmetry/pointgrp.h -include/scconfig.h -include/scdirlist.h -include/util/class/LIBS.h -include/util/class/class.h -include/util/class/classdefs.h -include/util/class/classkeydefs.h -include/util/class/classldefs.h 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