diff options
| -rw-r--r-- | science/psi3/Makefile | 16 | ||||
| -rw-r--r-- | science/psi3/distinfo | 12 | ||||
| -rw-r--r-- | science/psi3/files/patch-configure.ac | 11 | ||||
| -rw-r--r-- | science/psi3/files/patch-gcc43 | 20 | ||||
| -rw-r--r-- | science/psi3/files/patch-src+bin+cints+Makefile.in | 22 | ||||
| -rw-r--r-- | science/psi3/files/patch-src+bin+detci+Makefile.in | 13 | ||||
| -rw-r--r-- | science/psi3/pkg-plist | 1488 |
7 files changed, 862 insertions, 720 deletions
diff --git a/science/psi3/Makefile b/science/psi3/Makefile index 34c2efe626fa..20bb9802b7be 100644 --- a/science/psi3/Makefile +++ b/science/psi3/Makefile @@ -6,8 +6,7 @@ # PORTNAME= psi3 -PORTVERSION= 3.3.0 -PORTREVISION= 1 +PORTVERSION= 3.4.0 CATEGORIES= science MASTER_SITES= ${MASTER_SITE_SOURCEFORGE} \ http://www.psicode.org/doc/:doc @@ -32,12 +31,12 @@ USE_BLAS= atlas . if ${USE_BLAS} == reference LIB_DEPENDS+= blas.2:${PORTSDIR}/math/blas -LIB_DEPENDS+= lapack.4:${PORTSDIR}/math/lapack +LIB_DEPENDS+= lapack:${PORTSDIR}/math/lapack BLAS= -lblas LAPACK= -llapack .elif ${USE_BLAS} == gotoblas LIB_DEPENDS+= goto:${PORTSDIR}/math/gotoblas -LIB_DEPENDS+= lapack.4:${PORTSDIR}/math/lapack +LIB_DEPENDS+= lapack:${PORTSDIR}/math/lapack BLAS= -lgotop LAPACK= -lgotop -llapack .elif ${USE_BLAS} == atlas @@ -49,7 +48,6 @@ LAPACK= -lalapack_r USE_BZIP2= yes GNU_CONFIGURE= yes USE_GMAKE= yes -USE_AUTOTOOLS= autoconf:262 USE_FORTRAN= yes CONFIGURE_ARGS= --with-cc=${CC} \ --with-cxx=${CXX} \ @@ -57,6 +55,7 @@ CONFIGURE_ARGS= --with-cc=${CC} \ --with-lapack="${LAPACK}" \ --with-blas="${BLAS}" \ --datadir=${PREFIX}/share/psi3 \ + --docdir=${WRKSRC}/tmpdoc/ \ --with-libdirs="-L${LOCALBASE}/lib" \ --with-libs="-lcompat" @@ -76,10 +75,11 @@ CXXFLAGS+= -mfancy-math-387 WRKSRC= ${WRKDIR}/${PORTNAME} MAN1= ccenergy.1 cceom.1 cints.1 clag.1 cscf.1 dboc.1 detcas.1 \ detcasman.1 detci.1 geom.1 input.1 intder.1 mocube.1 mp2.1 mp2r12.1 \ - oeprop.1 optking.1 psi3.1 psiclean.1 stable.1 tocprint.1 transqt.1 + nonbonded.1 oeprop.1 optking.1 psi3.1 psiclean.1 stable.1 tocprint.1 \ + transqt.1 + pre-configure: @${ECHO} "You can optimize by setting WITH_OPTIMIZED_FLAGS=yes." - @${REINPLACE_CMD} -e 's|%%TMPDOC%%|${WRKSRC}/tmpdoc|g ' ${WRKSRC}/configure.ac @${REINPLACE_CMD} -e 's|%%PTHREAD_CFLAGS%%|${PTREAD_CFLAGS}|g ; \ s|%%PTHREAD_LIBS%%|${PTHREAD_LIBS}|g' ${WRKSRC}/src/bin/cints/Makefile.in @${REINPLACE_CMD} -e 's|%%PTHREAD_CFLAGS%%|${PTREAD_CFLAGS}|g ; \ @@ -101,7 +101,9 @@ do-install: @${INSTALL_DATA} ${DISTDIR}/${DIST_SUBDIR}/userman.pdf ${DOCSDIR} @${INSTALL_DATA} ${DISTDIR}/${DIST_SUBDIR}/progman.pdf ${DOCSDIR} .endif +.if !defined(NOPORTEXAMPLES) @${MKDIR} ${PREFIX}/share/examples/psi3 @${TAR} cf - -C ${WRKSRC}/tests . | ${TAR} xf - -C ${PREFIX}/share/examples/psi3 +.endif .include <bsd.port.post.mk> diff --git a/science/psi3/distinfo b/science/psi3/distinfo index 3c9c38b09f41..b4491585375c 100644 --- a/science/psi3/distinfo +++ b/science/psi3/distinfo @@ -1,9 +1,9 @@ -MD5 (psi3/psi-3.3.0.tar.bz2) = 7d55d33cbf418e5de190bb13203866ce -SHA256 (psi3/psi-3.3.0.tar.bz2) = be1b1d1cc74b4052b420e78d539345ba34d35de1789bd99e5798da37ff4790eb -SIZE (psi3/psi-3.3.0.tar.bz2) = 3067319 -MD5 (psi3/installation.pdf) = a6a36fb952dc75eeb626687ad89bb518 -SHA256 (psi3/installation.pdf) = e56e62f9d72a49fd2013f098008b7f8a8fb595d9707f95f9ca68c0cb35e25e0a -SIZE (psi3/installation.pdf) = 73381 +MD5 (psi3/psi-3.4.0.tar.bz2) = ca36f1e9e79bf6bc5b0cf7af3c004900 +SHA256 (psi3/psi-3.4.0.tar.bz2) = 8776cc5ed8358ff2eba74ae02b5d3d6a80d61cd7c68d4cf76febfea3992d52b5 +SIZE (psi3/psi-3.4.0.tar.bz2) = 5806391 +MD5 (psi3/installation.pdf) = ff0ec9fe9ee175599422aaa6eaef3033 +SHA256 (psi3/installation.pdf) = 7f0a58f074d35d0f8e6c2a1d6e18232b9fafb28a161a2af82e6d0e56e90d4488 +SIZE (psi3/installation.pdf) = 76622 MD5 (psi3/userman.pdf) = 08f4bf439a7531c2d7f4e27816446987 SHA256 (psi3/userman.pdf) = 11141488ce3908f1710a8f5f32498d19cbd8fca38067ac30d30cd28a43b33eb4 SIZE (psi3/userman.pdf) = 274734 diff --git a/science/psi3/files/patch-configure.ac b/science/psi3/files/patch-configure.ac deleted file mode 100644 index 27f242a2576c..000000000000 --- a/science/psi3/files/patch-configure.ac +++ /dev/null @@ -1,11 +0,0 @@ ---- configure.ac~ 2007-04-11 07:03:27.000000000 +0900 -+++ configure.ac 2008-07-23 20:53:01.000000000 +0900 -@@ -28,7 +28,7 @@ - objincdir='$(top_objdir)/include' - AC_SUBST(objincdir) - --docdir='$(prefix)/doc' -+docdir='%%TMPDOC%%' - mandir='$(docdir)/man' - txtdir='$(docdir)/txt' - htmldir='$(docdir)/html' diff --git a/science/psi3/files/patch-gcc43 b/science/psi3/files/patch-gcc43 deleted file mode 100644 index 18d1890e65e1..000000000000 --- a/science/psi3/files/patch-gcc43 +++ /dev/null @@ -1,20 +0,0 @@ ---- src/bin/intder/params.cc 2009-02-14 17:19:17.000000000 +0900 -+++ src/bin/intder/params.cc 2009-02-14 17:16:47.000000000 +0900 -@@ -9,6 +9,7 @@ - extern "C" { - #include <stdio.h> - #include <stdlib.h> -+ #include <string.h> - #include <libchkpt/chkpt.h> - #include <libciomr/libciomr.h> - #include <libipv1/ip_lib.h> ---- src/bin/intder/read_geom.cc 2009-02-14 17:18:46.000000000 +0900 -+++ src/bin/intder/read_geom.cc 2009-02-14 17:18:28.000000000 +0900 -@@ -8,6 +8,7 @@ - #undef EXTERN - - extern "C" { -+ #include <string.h> - #include <libchkpt/chkpt.h> - #include <libciomr/libciomr.h> - #include <libipv1/ip_lib.h> diff --git a/science/psi3/files/patch-src+bin+cints+Makefile.in b/science/psi3/files/patch-src+bin+cints+Makefile.in index 73ecdd3b3928..9b7661db1670 100644 --- a/science/psi3/files/patch-src+bin+cints+Makefile.in +++ b/science/psi3/files/patch-src+bin+cints+Makefile.in @@ -1,23 +1,21 @@ ---- src/bin/cints/Makefile.in.old Thu Mar 18 22:20:26 2004 -+++ src/bin/cints/Makefile.in Thu Mar 18 22:41:41 2004 -@@ -92,17 +92,17 @@ +--- src/bin/cints/Makefile.in~ 2008-12-19 06:51:42.000000000 +0900 ++++ src/bin/cints/Makefile.in 2009-04-13 16:42:30.000000000 +0900 +@@ -92,15 +92,15 @@ - #Need do remove -DAIX because I have a variable named AIX - CDEF_NOAIX = $(CDEF:-DAIX=) --CFLAGS = $(CDBG) $(COPT) $(CDEF_NOAIX) $(COTH) $(CINC) -+CFLAGS = $(CDBG) $(COPT) $(CDEF_NOAIX) $(COTH) $(CINC) %%PTHREAD_CFLAGS%% + include ../MakeVars + +-CFLAGS = $(CDBG) $(COPT) $(CDEF) $(COTH) $(CINC) ++CFLAGS = $(CDBG) $(COPT) $(CDEF) $(COTH) $(CINC) %%PTHREAD_CFLAGS%% CINC += -I$(srcdir) $(DIRS:%=-I$(srcdir)/%) CDEF += $(OPTIONS) - CXXDEF_NOAIX = $(CXXDEF:-DAIX=) --CXXFLAGS = $(CXXDBG) $(CXXOPT) $(CXXDEF_NOAIX) $(CXXOTH) $(CXXINC) -+CXXFLAGS = $(CXXDBG) $(CXXOPT) $(CXXDEF_NOAIX) $(CXXOTH) $(CXXINC) %%PTHREAD_CFLAGS%% +-CXXFLAGS = $(CXXDBG) $(CXXOPT) $(CXXDEF) $(CXXOTH) $(CXXINC) ++CXXFLAGS = $(CXXDBG) $(CXXOPT) $(CXXDEF) $(CXXOTH) $(CXXINC) %%PTHREAD_CFLAGS%% CXXINC += -I$(srcdir) $(DIRS:%=-I$(srcdir)/%) CXXDEF += $(OPTIONS) - LD = $(CXX) -LDLIBS += $(BLAS) -lpthread -+LDLIBS += $(BLAS) %%PTHREAD_LIBS%% ++LDLIBS += $(BLAS) -lpthread %%PTHREAD_LIBS%% PSILIBS = -lPSI_qt -lPSI_chkpt $(INTLIBS) -lPSI_iwl \ -lPSI_psio -lPSI_ciomr -lPSI_ipv1 ifeq ($(findstring CC,$(SUBDIRS)),CC) diff --git a/science/psi3/files/patch-src+bin+detci+Makefile.in b/science/psi3/files/patch-src+bin+detci+Makefile.in deleted file mode 100644 index bc29d1d6b902..000000000000 --- a/science/psi3/files/patch-src+bin+detci+Makefile.in +++ /dev/null @@ -1,13 +0,0 @@ ---- src/bin/detci/Makefile.in.old Thu Mar 18 22:48:57 2004 -+++ src/bin/detci/Makefile.in Thu Mar 18 22:50:12 2004 -@@ -4,7 +4,9 @@ - include ../MakeVars - - LD = $(CXX) --LDLIBS += $(BLAS) -lpthread -+LDLIBS += $(BLAS) %%PTHREAD_LIBS%% -+COPT += %%PTHREAD_CFLAGS%% -+CXXOPT += %%PTHREAD_CFLAGS%% - - PSILIBS = libPSI_qt.a libPSI_chkpt.a libPSI_iwl.a libPSI_psio.a libPSI_ciomr.a \ - libPSI_psio.a libPSI_ipv1.a diff --git a/science/psi3/pkg-plist b/science/psi3/pkg-plist index a3c62709e89a..7b921cb0fb07 100644 --- a/science/psi3/pkg-plist +++ b/science/psi3/pkg-plist @@ -20,14 +20,17 @@ bin/geom bin/input bin/intder bin/localize +bin/mcscf bin/mocube bin/mp2 bin/mp2r12 +bin/nonbonded bin/oeprop bin/optking bin/psi2molden bin/psi3 bin/psiclean +bin/psimrcc bin/response bin/stable bin/tocprint @@ -43,7 +46,8 @@ include/libbasis/overlap.h include/libbasis/rotation.h include/libbasis/shell.h include/libchkpt/chkpt.h -include/libciomr/iomrparam.h +include/libchkpt/chkpt.hpp +include/libchkpt/config.h include/libciomr/libciomr.h include/libderiv/libderiv.h include/libdpd/dpd.h @@ -64,12 +68,46 @@ include/libipv1/ip_types.h include/libipv1/scan.gbl include/libipv1/tmpl.h include/libipv1/y.tab.gbl +include/libiwl/config.h include/libiwl/iwl.h +include/libiwl/iwl.hpp +include/libmints/basisset.h +include/libmints/dipole.h +include/libmints/eri.h +include/libmints/factory.h +include/libmints/gshell.h +include/libmints/integral.h +include/libmints/kinetic.h +include/libmints/matrix.h +include/libmints/matrix_i.cc +include/libmints/molecule.h +include/libmints/onebody.h +include/libmints/osrecur.h +include/libmints/overlap.h +include/libmints/potential.h +include/libmints/quadrupole.h +include/libmints/ref.h +include/libmints/sobasis.h +include/libmints/symmetry.h +include/libmints/twobody.h +include/libmints/vector.h +include/libmints/vector3.h +include/libmints/vector3_i.cc +include/libmints/wavefunction.h +include/libmoinfo/libmoinfo.h +include/libmoinfo/moinfo.h +include/libmoinfo/moinfo_base.h +include/libmoinfo/moinfo_scf.h +include/liboptions/liboptions.h +include/libpsio/config.h include/libpsio/psio.h +include/libpsio/psio.hpp include/libqt/qt.h include/libr12/libr12.h +include/libutil/libutil.h include/masses.h include/physconst.h +include/psiconfig.h include/psifiles.h include/psitypes.h include/rgb.h @@ -83,558 +121,814 @@ lib/libPSI_dpd.a lib/libPSI_int.a lib/libPSI_ipv1.a lib/libPSI_iwl.a +lib/libPSI_mints.a +lib/libPSI_moinfo.a +lib/libPSI_options.a lib/libPSI_psio.a lib/libPSI_qt.a lib/libPSI_r12.a -%%EXAMPLESDIR%%/Basis_Tests/Benchmarks -%%EXAMPLESDIR%%/Basis_Tests/input.dat -%%EXAMPLESDIR%%/Basis_Tests/psi_test.pl -%%EXAMPLESDIR%%/Basis_Tests/standard.input -%%EXAMPLESDIR%%/INDEX -%%EXAMPLESDIR%%/MakeRules -%%EXAMPLESDIR%%/MakeRules.in -%%EXAMPLESDIR%%/MakeVars -%%EXAMPLESDIR%%/MakeVars.in -%%EXAMPLESDIR%%/Makefile -%%EXAMPLESDIR%%/Makefile.in -%%EXAMPLESDIR%%/README-NEW-TESTS -%%EXAMPLESDIR%%/casscf-fzc-sp/Makefile -%%EXAMPLESDIR%%/casscf-fzc-sp/Makefile.in -%%EXAMPLESDIR%%/casscf-fzc-sp/input.dat -%%EXAMPLESDIR%%/casscf-fzc-sp/output.ref -%%EXAMPLESDIR%%/casscf-fzc-sp/psi.file14.ref -%%EXAMPLESDIR%%/casscf-sa-sp/Makefile -%%EXAMPLESDIR%%/casscf-sa-sp/Makefile.in -%%EXAMPLESDIR%%/casscf-sa-sp/input.dat -%%EXAMPLESDIR%%/casscf-sa-sp/output.ref -%%EXAMPLESDIR%%/casscf-sa-sp/psi.file14.ref -%%EXAMPLESDIR%%/casscf-sp/Makefile -%%EXAMPLESDIR%%/casscf-sp/Makefile.in -%%EXAMPLESDIR%%/casscf-sp/input.dat -%%EXAMPLESDIR%%/casscf-sp/output.ref -%%EXAMPLESDIR%%/casscf-sp/psi.file14.ref -%%EXAMPLESDIR%%/cc1/Makefile -%%EXAMPLESDIR%%/cc1/Makefile.in -%%EXAMPLESDIR%%/cc1/file11.ref -%%EXAMPLESDIR%%/cc1/input.dat -%%EXAMPLESDIR%%/cc1/output.ref -%%EXAMPLESDIR%%/cc10/Makefile -%%EXAMPLESDIR%%/cc10/Makefile.in -%%EXAMPLESDIR%%/cc10/input.dat -%%EXAMPLESDIR%%/cc10/output.ref -%%EXAMPLESDIR%%/cc11/Makefile -%%EXAMPLESDIR%%/cc11/Makefile.in -%%EXAMPLESDIR%%/cc11/input.dat -%%EXAMPLESDIR%%/cc11/output.ref -%%EXAMPLESDIR%%/cc12/Makefile -%%EXAMPLESDIR%%/cc12/Makefile.in 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+share/psi3/psi/ruby/cctriples.rb +share/psi3/psi/ruby/chkpt.rb +share/psi3/psi/ruby/cints.rb +share/psi3/psi/ruby/clean.rb +share/psi3/psi/ruby/color.rb +share/psi3/psi/ruby/cphf.rb +share/psi3/psi/ruby/deriv.rb +share/psi3/psi/ruby/deriv2.rb +share/psi3/psi/ruby/detci.rb +share/psi3/psi/ruby/frequencies.rb +share/psi3/psi/ruby/input.rb +share/psi3/psi/ruby/mp2.rb +share/psi3/psi/ruby/oeprop.rb +share/psi3/psi/ruby/optking.rb +share/psi3/psi/ruby/pes.rb +share/psi3/psi/ruby/propint.rb +share/psi3/psi/ruby/psi3.rb +share/psi3/psi/ruby/scf.rb +share/psi3/psi/ruby/symbols.rb +share/psi3/psi/ruby/testcases.rb +share/psi3/psi/ruby/transqt.rb +@dirrm share/psi3/psi/ruby +@dirrm share/psi3/psi +@dirrm share/psi3 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/zaptn-nh2 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/uhf-stab-follow +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/uhf-stab +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/uhf-lindep1 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/scf-symm-fc-numer +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/scf-polar +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/scf-opt9 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/scf-opt7 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/scf-opt6 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/scf-opt5 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/scf-opt4 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/scf-opt3 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/scf-opt2-numer +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/scf-opt2 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/scf-opt12 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/scf-opt11 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/scf-opt10 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/scf-opt-numer +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/scf-opt-fragments +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/scf-opt +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/scf-mvd-opt-puream +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/scf-mvd-opt-numer-puream +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/scf-mvd-opt-numer +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/scf-mvd-opt +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/scf-freq-none-5 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/scf-freq-none-3 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/scf-freq-first-5a +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/scf-freq-first-5 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/scf-freq-first-3a +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/scf-freq-first-3 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/scf-freq +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/scf-fc-numer +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/scf+d-opt1 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/scf+d-freq +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/rohf-stab +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/rohf-lindep1 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/rhf-stab +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/rhf-oeprop +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/rhf-lindep1 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/rb-scf-opt-numer +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/rb-fci-h2o +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/rb-ccsd_t-sp +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/rb-ccsd-opt-grad +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/rasscf-sp +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/psimrcc-sp1 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/psi_start +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/mp2r12-sp1 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/mp2-sp +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/mp2-scs +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/mp2-opt-numer +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/mp2-opt-fragments +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/mp2-opt +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/mp2-oeprop +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/mp2-direct-sp +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/mcscf-twocon1 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/mcscf-rohf1 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/mcscf-rhf1 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/fci-trans +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/fci-h2o-fzcv +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/fci-h2o-clpse +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/fci-h2o-2 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/fci-h2o +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/fci-dipole +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/extrema-zmat +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/extrema-deloc +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/dboc-uhf1 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/dboc-rohf1 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/dboc-rocisd1 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/dboc-rhf1 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/dboc-rcisd1 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cisd-sp-2 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cisd-sp +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cisd-opt-numer +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cisd-h2o+-2 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cisd-h2o+-1 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cisd-h2o+-0 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cis-sp +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cints-d1eri +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/ci-tdm +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc9a +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc9 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc8a +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc8 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc7 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc6 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc50 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc5 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc49 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc48 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc47 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc46 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc45 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc44 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc43 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc42 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc41 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc40 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc4 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc39 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc38 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc37 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc36 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc35 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc34 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc33 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc32 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc31 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc30 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc3 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc29 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc28 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc27 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc26 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc25 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc24 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc23 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc22 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc21 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc2 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc19 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc18 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc17 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc16 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc15 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc14 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc13a +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc13 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc12 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc11 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc10 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/cc1 +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/casscf-sp-reorder +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/casscf-sp +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/casscf-sa-sp +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/casscf-opt-numer +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/casscf-opt +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/casscf-fzc-sp +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%%/Basis_Tests +@dirrm %%PORTEXAMPLES%%%%EXAMPLESDIR%% +@dirrm share/doc/psi3 +@dirrm include/libutil @dirrm include/libr12 @dirrm include/libqt @dirrm include/libpsio +@dirrm include/liboptions +@dirrm include/libmoinfo +@dirrm include/libmints @dirrm include/libiwl @dirrm include/libipv1 @dirrm include/libint @@ -643,111 +937,3 @@ share/psi3/psi.dat @dirrm include/libciomr @dirrm include/libchkpt @dirrm include/libbasis -@dirrm %%EXAMPLESDIR%%/uhf-stab-follow -@dirrm %%EXAMPLESDIR%%/uhf-stab -@dirrm %%EXAMPLESDIR%%/uhf-lindep1 -@dirrm %%EXAMPLESDIR%%/scf-symm-fc-numer -@dirrm %%EXAMPLESDIR%%/scf-polar -@dirrm %%EXAMPLESDIR%%/scf-opt9 -@dirrm %%EXAMPLESDIR%%/scf-opt7 -@dirrm %%EXAMPLESDIR%%/scf-opt6 -@dirrm %%EXAMPLESDIR%%/scf-opt5 -@dirrm %%EXAMPLESDIR%%/scf-opt4 -@dirrm %%EXAMPLESDIR%%/scf-opt3 -@dirrm %%EXAMPLESDIR%%/scf-opt2-numer -@dirrm %%EXAMPLESDIR%%/scf-opt2 -@dirrm %%EXAMPLESDIR%%/scf-opt12 -@dirrm %%EXAMPLESDIR%%/scf-opt11 -@dirrm %%EXAMPLESDIR%%/scf-opt10 -@dirrm %%EXAMPLESDIR%%/scf-opt-numer -@dirrm %%EXAMPLESDIR%%/scf-opt -@dirrm %%EXAMPLESDIR%%/scf-freq-none-5 -@dirrm %%EXAMPLESDIR%%/scf-freq-none-3 -@dirrm %%EXAMPLESDIR%%/scf-freq-first-5 -@dirrm %%EXAMPLESDIR%%/scf-freq-first-3 -@dirrm %%EXAMPLESDIR%%/scf-freq -@dirrm %%EXAMPLESDIR%%/scf-fc-numer -@dirrm %%EXAMPLESDIR%%/rohf-stab -@dirrm %%EXAMPLESDIR%%/rohf-lindep1 -@dirrm %%EXAMPLESDIR%%/rhf-stab -@dirrm %%EXAMPLESDIR%%/rhf-oeprop -@dirrm %%EXAMPLESDIR%%/rhf-lindep1 -@dirrm %%EXAMPLESDIR%%/rasscf-sp -@dirrm %%EXAMPLESDIR%%/psi_start -@dirrm %%EXAMPLESDIR%%/mp2r12-sp1 -@dirrm %%EXAMPLESDIR%%/mp2-sp -@dirrm %%EXAMPLESDIR%%/mp2-scs -@dirrm %%EXAMPLESDIR%%/mp2-opt-numer -@dirrm %%EXAMPLESDIR%%/mp2-opt -@dirrm %%EXAMPLESDIR%%/mp2-oeprop -@dirrm %%EXAMPLESDIR%%/mp2-direct-sp -@dirrm %%EXAMPLESDIR%%/fci-trans -@dirrm %%EXAMPLESDIR%%/fci-h2o -@dirrm %%EXAMPLESDIR%%/fci-dipole -@dirrm %%EXAMPLESDIR%%/extrema-zmat -@dirrm %%EXAMPLESDIR%%/extrema-deloc -@dirrm %%EXAMPLESDIR%%/dboc-uhf1 -@dirrm %%EXAMPLESDIR%%/dboc-rohf1 -@dirrm %%EXAMPLESDIR%%/dboc-rocisd1 -@dirrm %%EXAMPLESDIR%%/dboc-rhf1 -@dirrm %%EXAMPLESDIR%%/dboc-rcisd1 -@dirrm %%EXAMPLESDIR%%/cisd-sp -@dirrm %%EXAMPLESDIR%%/cisd-opt-numer -@dirrm %%EXAMPLESDIR%%/cis-sp -@dirrm %%EXAMPLESDIR%%/cints-d1eri -@dirrm %%EXAMPLESDIR%%/ci-tdm -@dirrm %%EXAMPLESDIR%%/cc9 -@dirrm %%EXAMPLESDIR%%/cc8 -@dirrm %%EXAMPLESDIR%%/cc7 -@dirrm %%EXAMPLESDIR%%/cc6 -@dirrm %%EXAMPLESDIR%%/cc50 -@dirrm %%EXAMPLESDIR%%/cc5 -@dirrm %%EXAMPLESDIR%%/cc49 -@dirrm %%EXAMPLESDIR%%/cc48 -@dirrm %%EXAMPLESDIR%%/cc47 -@dirrm %%EXAMPLESDIR%%/cc46 -@dirrm %%EXAMPLESDIR%%/cc45 -@dirrm %%EXAMPLESDIR%%/cc44 -@dirrm %%EXAMPLESDIR%%/cc43 -@dirrm %%EXAMPLESDIR%%/cc42 -@dirrm %%EXAMPLESDIR%%/cc41 -@dirrm %%EXAMPLESDIR%%/cc40 -@dirrm %%EXAMPLESDIR%%/cc4 -@dirrm %%EXAMPLESDIR%%/cc39 -@dirrm %%EXAMPLESDIR%%/cc38 -@dirrm %%EXAMPLESDIR%%/cc37 -@dirrm %%EXAMPLESDIR%%/cc36 -@dirrm %%EXAMPLESDIR%%/cc35 -@dirrm %%EXAMPLESDIR%%/cc34 -@dirrm %%EXAMPLESDIR%%/cc33 -@dirrm %%EXAMPLESDIR%%/cc32 -@dirrm %%EXAMPLESDIR%%/cc31 -@dirrm %%EXAMPLESDIR%%/cc30 -@dirrm %%EXAMPLESDIR%%/cc3 -@dirrm %%EXAMPLESDIR%%/cc29 -@dirrm %%EXAMPLESDIR%%/cc28 -@dirrm %%EXAMPLESDIR%%/cc27 -@dirrm %%EXAMPLESDIR%%/cc26 -@dirrm %%EXAMPLESDIR%%/cc25 -@dirrm %%EXAMPLESDIR%%/cc24 -@dirrm %%EXAMPLESDIR%%/cc23 -@dirrm %%EXAMPLESDIR%%/cc22 -@dirrm %%EXAMPLESDIR%%/cc21 -@dirrm %%EXAMPLESDIR%%/cc2 -@dirrm %%EXAMPLESDIR%%/cc19 -@dirrm %%EXAMPLESDIR%%/cc18 -@dirrm %%EXAMPLESDIR%%/cc17 -@dirrm %%EXAMPLESDIR%%/cc16 -@dirrm %%EXAMPLESDIR%%/cc15 -@dirrm %%EXAMPLESDIR%%/cc14 -@dirrm %%EXAMPLESDIR%%/cc13 -@dirrm %%EXAMPLESDIR%%/cc12 -@dirrm %%EXAMPLESDIR%%/cc11 -@dirrm %%EXAMPLESDIR%%/cc10 -@dirrm %%EXAMPLESDIR%%/cc1 -@dirrm %%EXAMPLESDIR%%/casscf-sp -@dirrm %%EXAMPLESDIR%%/casscf-sa-sp -@dirrm %%EXAMPLESDIR%%/casscf-fzc-sp -@dirrm %%EXAMPLESDIR%%/Basis_Tests -@dirrm %%EXAMPLESDIR%% -@dirrm %%DATADIR%% |