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authorMaho Nakata <maho@FreeBSD.org>2002-11-18 11:52:33 +0000
committerMaho Nakata <maho@FreeBSD.org>2002-11-18 11:52:33 +0000
commit4e1257f0083b99973f49e8e53c8aac76ae619f4f (patch)
tree97c8e349c3c5d43d5fddc88b4f3011e77078759d /science
parent5a75100778d96b4aa02b116af5b354a3c4e22db3 (diff)
downloadports-4e1257f0083b99973f49e8e53c8aac76ae619f4f.tar.gz
ports-4e1257f0083b99973f49e8e53c8aac76ae619f4f.zip
Notes
Diffstat (limited to 'science')
-rw-r--r--science/mpqc/Makefile49
-rw-r--r--science/mpqc/distinfo5
-rw-r--r--science/mpqc/files/manpages232
-rw-r--r--science/mpqc/files/patch-::src::bin::mpqc::parse.yy18
-rw-r--r--science/mpqc/pkg-descr18
-rw-r--r--science/mpqc/pkg-plist4989
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
+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
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