diff options
| author | Maho Nakata <maho@FreeBSD.org> | 2002-11-18 11:52:33 +0000 |
|---|---|---|
| committer | Maho Nakata <maho@FreeBSD.org> | 2002-11-18 11:52:33 +0000 |
| commit | 4e1257f0083b99973f49e8e53c8aac76ae619f4f (patch) | |
| tree | 97c8e349c3c5d43d5fddc88b4f3011e77078759d /science | |
| parent | 5a75100778d96b4aa02b116af5b354a3c4e22db3 (diff) | |
| download | ports-4e1257f0083b99973f49e8e53c8aac76ae619f4f.tar.gz ports-4e1257f0083b99973f49e8e53c8aac76ae619f4f.zip | |
Notes
Diffstat (limited to 'science')
| -rw-r--r-- | science/mpqc/Makefile | 49 | ||||
| -rw-r--r-- | science/mpqc/distinfo | 5 | ||||
| -rw-r--r-- | science/mpqc/files/manpages | 232 | ||||
| -rw-r--r-- | science/mpqc/files/patch-::src::bin::mpqc::parse.yy | 18 | ||||
| -rw-r--r-- | science/mpqc/pkg-descr | 18 | ||||
| -rw-r--r-- | science/mpqc/pkg-plist | 4989 |
6 files changed, 5233 insertions, 78 deletions
diff --git a/science/mpqc/Makefile b/science/mpqc/Makefile index b1124e3d2ccd..a1032e9ae6f7 100644 --- a/science/mpqc/Makefile +++ b/science/mpqc/Makefile @@ -6,30 +6,69 @@ # PORTNAME= mpqc -PORTVERSION= 2.1.1 +PORTVERSION= 2.1.2 CATEGORIES= science MASTER_SITES= http://aros.ca.sandia.gov/~cljanss/mpqc/distrib/ +DISTFILES= mpqc-${PORTVERSION}.tar.gz mpqc-val-2.1.0.tar.gz +.if !defined(NOPORTDOCS) +DISTFILES+= mpqc-man-${PORTVERSION}.tar.gz mpqc-html-${PORTVERSION}.tar.gz +.endif -MAINTAINER= chat95@mbox.kyoto-inet.or.jp +MAINTAINER= maho@FreeBSD.org LIB_DEPENDS= lapack:${PORTSDIR}/math/lapack \ atlas:${PORTSDIR}/math/atlas +.include <bsd.port.pre.mk> + USE_BISON= yes USE_AUTOCONF= yes -CONFIGURE_ARGS= --with-libdirs=-L${PREFIX}/lib \ +CONFIGURE_ARGS= --with-cc=${CC} \ + --with-cxx=${CXX} \ + --with-f77=${F77} \ + --with-libdirs=-L${LOCALBASE}/lib \ --with-blas="-lf77blas -latlas" \ --with-lapack="-lalapack -lcblas" \ --with-coptflags="${CFLAGS}" \ - --with-cxxoptflags="${CFLAGS}" \ + --with-cxxoptflags="${CXXFLAGS}" \ --with-f77optflags="${FFLAGS}" USE_PERL5= yes USE_GMAKE= yes ALL_TARGET= # empty +MPQC_COMMAND= ${PREFIX}/bin/mpqc + +.include "${.CURDIR}/files/manpages" 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\"" -.include <bsd.port.mk> +do-install: + @cd ${WRKSRC} ; ${GMAKE} install + @cd ${WRKSRC} ; ${GMAKE} install_devel + @cd ${WRKDIR}/${PORTNAME}-man-${PORTVERSION}/man3/ ; ${TAR} -chf - . | \ + ${TAR} -xf - -C ${PREFIX}/man/man3/ + @${MKDIR} ${PREFIX}/share/mpqc/ref + @cd ${WRKDIR}/ref/ && ${TAR} -chf - . | \ + ${TAR} -xf - -C ${PREFIX}/share/mpqc/ref + +post-install: +.if !defined(NOPORTDOCS) + @${MKDIR} ${PREFIX}/share/doc/mpqc + @cd ${WRKDIR}/${PORTNAME}-html-${PORTVERSION} && ${TAR} -chf - . | \ + ${TAR} -xf - -C ${PREFIX}/share/doc/mpqc/ +.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 + +.include <bsd.port.post.mk> diff --git a/science/mpqc/distinfo b/science/mpqc/distinfo index 21596af00f8b..9482726d585c 100644 --- a/science/mpqc/distinfo +++ b/science/mpqc/distinfo @@ -1 +1,4 @@ -MD5 (mpqc-2.1.1.tar.gz) = 0294566b7c227a1c41990862e58e9e4d +MD5 (mpqc-2.1.2.tar.gz) = 37c9926b5e4bfadefa0ffb07033763f4 +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 diff --git a/science/mpqc/files/manpages b/science/mpqc/files/manpages new file mode 100644 index 000000000000..f1dd2f7e2f82 --- /dev/null +++ b/science/mpqc/files/manpages @@ -0,0 +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 diff --git a/science/mpqc/files/patch-::src::bin::mpqc::parse.yy b/science/mpqc/files/patch-::src::bin::mpqc::parse.yy new file mode 100644 index 000000000000..b889544bc544 --- /dev/null +++ b/science/mpqc/files/patch-::src::bin::mpqc::parse.yy @@ -0,0 +1,18 @@ +--- src/bin/mpqc/parse.yy.orig Mon Nov 18 17:18:27 2002 ++++ src/bin/mpqc/parse.yy Mon Nov 18 17:18:43 2002 +@@ -117,6 +117,7 @@ + ; + + molecule: molecule_options_list atoms ++ ; + + atoms: atoms atom + | +@@ -124,6 +125,7 @@ + + atom: string string string string atom_options_list + { add_atom($1,$2,$3,$4); } ++ ; + + atom_options_list: + T_BEG_OPT atom_options T_END_OPT diff --git a/science/mpqc/pkg-descr b/science/mpqc/pkg-descr index c3a29afa4e15..e66523eee0b3 100644 --- a/science/mpqc/pkg-descr +++ b/science/mpqc/pkg-descr @@ -6,17 +6,19 @@ massively parallel computers. Its design is object oriented, using the C++ programming language. Capabilities - -Closed shell and general restricted open shell Hartree-Fock energies and +o Closed shell and general restricted open shell Hartree-Fock energies and gradients - -Second order open shell perturbation theory (OPT2[2]) and Z-averaged +o 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 +o Second order closed shell Moller-Plesset perturbation theory energies and gradients. - -Robust internal coordinate geometry optimizer that efficiently optimizes +o Robust internal coordinate geometry optimizer that efficiently optimizes molecules with many degrees of freedom. +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://aros.ca.sandia.gov/~cljanss/mpqc/html/ValidatingMPQC.html. + WWW: http://aros.ca.sandia.gov/~cljanss/mpqc/ diff --git a/science/mpqc/pkg-plist b/science/mpqc/pkg-plist index 80ea492b9e00..74a74566666f 100644 --- a/science/mpqc/pkg-plist +++ b/science/mpqc/pkg-plist @@ -1,71 +1,4932 @@ bin/chkmpqcout bin/molrender bin/mpqc +bin/sc-config +bin/sc-mkf77sym bin/scls bin/scpr bin/tkmolrender -share/mpqc/2.1.1/basis/3-21PPg.kv -share/mpqc/2.1.1/basis/3-21PPgS.kv -share/mpqc/2.1.1/basis/3-21g.kv -share/mpqc/2.1.1/basis/3-21gS.kv -share/mpqc/2.1.1/basis/4-31g.kv -share/mpqc/2.1.1/basis/4-31gS.kv -share/mpqc/2.1.1/basis/4-31gSS.kv -share/mpqc/2.1.1/basis/6-311PPgL2d_2pR.kv -share/mpqc/2.1.1/basis/6-311PPgL3df_3pdR.kv -share/mpqc/2.1.1/basis/6-311PPgSS.kv -share/mpqc/2.1.1/basis/6-311g.kv -share/mpqc/2.1.1/basis/6-311gL2df_2pdR.kv -share/mpqc/2.1.1/basis/6-311gS.kv -share/mpqc/2.1.1/basis/6-311gSS.kv -share/mpqc/2.1.1/basis/6-31PPg.kv -share/mpqc/2.1.1/basis/6-31PPgS.kv -share/mpqc/2.1.1/basis/6-31PPgSS.kv -share/mpqc/2.1.1/basis/6-31PgS.kv -share/mpqc/2.1.1/basis/6-31g.kv -share/mpqc/2.1.1/basis/6-31gS.kv -share/mpqc/2.1.1/basis/6-31gSS.kv -share/mpqc/2.1.1/basis/aug-cc-pcv5z.kv -share/mpqc/2.1.1/basis/aug-cc-pcvdz.kv -share/mpqc/2.1.1/basis/aug-cc-pcvqz.kv -share/mpqc/2.1.1/basis/aug-cc-pcvtz.kv -share/mpqc/2.1.1/basis/aug-cc-pv5z.kv -share/mpqc/2.1.1/basis/aug-cc-pv6z.kv -share/mpqc/2.1.1/basis/aug-cc-pvdz.kv -share/mpqc/2.1.1/basis/aug-cc-pvqz.kv -share/mpqc/2.1.1/basis/aug-cc-pvtz.kv -share/mpqc/2.1.1/basis/cc-pcv5z.kv -share/mpqc/2.1.1/basis/cc-pcvdz.kv -share/mpqc/2.1.1/basis/cc-pcvqz.kv -share/mpqc/2.1.1/basis/cc-pcvtz.kv -share/mpqc/2.1.1/basis/cc-pv5z.kv -share/mpqc/2.1.1/basis/cc-pv6z.kv -share/mpqc/2.1.1/basis/cc-pvdz.kv -share/mpqc/2.1.1/basis/cc-pvqz.kv -share/mpqc/2.1.1/basis/cc-pvtz.kv -share/mpqc/2.1.1/basis/dz_LdunningR.kv -share/mpqc/2.1.1/basis/dzp_LdunningR.kv -share/mpqc/2.1.1/basis/dzp_P_diffuse_LdunningR.kv -share/mpqc/2.1.1/basis/midi_LhuzinagaR.kv -share/mpqc/2.1.1/basis/mini_LhuzinagaR.kv -share/mpqc/2.1.1/basis/mini_LscaledR.kv -share/mpqc/2.1.1/basis/nasa_ames_ano.kv -share/mpqc/2.1.1/basis/sto-2g.kv -share/mpqc/2.1.1/basis/sto-3g.kv -share/mpqc/2.1.1/basis/sto-3gS.kv -share/mpqc/2.1.1/basis/sto-6g.kv -share/mpqc/2.1.1/basis/tz_LdunningR.kv -share/mpqc/2.1.1/elisp/SC.el -share/mpqc/2.1.1/elisp/compile.el -share/mpqc/2.1.1/elisp/keyval.el -share/mpqc/2.1.1/elisp/mpqc.el -share/mpqc/2.1.1/perl/Molecule.pm -share/mpqc/2.1.1/perl/QCParse.pm -share/mpqc/2.1.1/perl/QCResult.pm -share/mpqc/2.1.1/atominfo.kv -share/mpqc/2.1.1/magic -@dirrm share/mpqc/2.1.1/basis -@dirrm share/mpqc/2.1.1/elisp -@dirrm share/mpqc/2.1.1/perl -@dirrm share/mpqc/2.1.1 +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 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