Update to 2.2.1

4 files changed, 234 insertions, 30 deletions

diff --git a/science/mpqc/Makefile b/science/mpqc/Makefile
index f5d0097..75ee063 100644
--- a/science/mpqc/Makefile
+++ b/science/mpqc/Makefile
@@ -6,10 +6,10 @@
 #
 
 PORTNAME=	mpqc
-PORTVERSION=	2.1.5
+PORTVERSION=	2.2.1
 CATEGORIES=	science parallel
 MASTER_SITES=	http://aros.ca.sandia.gov/~cljanss/mpqc/distrib/
-DISTFILES=      mpqc-${PORTVERSION}.tar.gz mpqc-val-2.1.0.tar.gz
+DISTFILES=      mpqc-${PORTVERSION}.tar.gz mpqc-val-2.2.0.tar.gz
 .if !defined(NOPORTDOCS)
 DISTFILES+= mpqc-man-${PORTVERSION}.tar.gz mpqc-html-${PORTVERSION}.tar.gz
 .endif
diff --git a/science/mpqc/distinfo b/science/mpqc/distinfo
index c1fd9d9..002c512 100644
--- a/science/mpqc/distinfo
+++ b/science/mpqc/distinfo
@@ -1,4 +1,4 @@
-MD5 (mpqc-2.1.5.tar.gz) = 75cdbae316437f5e87ab4444fab7ff76
-MD5 (mpqc-val-2.1.0.tar.gz) = 6bc61c91288d2e45c170542079b60405
-MD5 (mpqc-man-2.1.5.tar.gz) = 10bee1f5ec28b8f59ea22afb0a150ed4
-MD5 (mpqc-html-2.1.5.tar.gz) = 36e71333dd4c11b6c02373d33a72c08d
+MD5 (mpqc-2.2.1.tar.gz) = e4da59348219f6aadd1de892100aa5ed
+MD5 (mpqc-val-2.2.0.tar.gz) = 467e197ab4fdad807c230f9da6d8f3d2
+MD5 (mpqc-man-2.2.1.tar.gz) = 862fb318946d15c6351dc0f1be1d99fb
+MD5 (mpqc-html-2.2.1.tar.gz) = 04f7b8d0855f7c0a408fdff59d829f71
diff --git a/science/mpqc/files/manpages b/science/mpqc/files/manpages
index 426adfe..a086b57 100644
--- a/science/mpqc/files/manpages
+++ b/science/mpqc/files/manpages
@@ -44,7 +44,6 @@ sc_CartMolecularCoor.3 \
 sc_CartesianIter.3 \
 sc_CharacterTable.3 \
 sc_ClassDesc.3 \
-sc_ClassKey.3 \
 sc_Compute.3 \
 sc_ConnollyShape.3 \
 sc_Convergence.3 \
diff --git a/science/mpqc/pkg-plist b/science/mpqc/pkg-plist
index 80b256d..29ff055 100644
--- a/science/mpqc/pkg-plist
+++ b/science/mpqc/pkg-plist
@@ -31,9 +31,6 @@ include/util/container/ssarmac.h
 include/util/container/ssartem.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
 include/util/class/proxy.h
 include/util/state/LIBS.h
 include/util/state/array.h
@@ -42,13 +39,13 @@ include/util/state/proxy.h
 include/util/state/state.h
 include/util/state/state_bin.h
 include/util/state/state_file.h
-include/util/state/state_net.h
 include/util/state/state_text.h
 include/util/state/statein.h
 include/util/state/stateio.h
 include/util/state/stateout.h
 include/util/state/translate.h
 include/util/misc/LIBS.h
+include/util/misc/autovec.h
 include/util/misc/bug.h
 include/util/misc/comptmpl.h
 include/util/misc/compute.h
@@ -65,18 +62,21 @@ include/util/keyval/ipv2.h
 include/util/keyval/ipv2_parse.h
 include/util/keyval/ipv2_scan.h
 include/util/keyval/keyval.h
-include/util/keyval/keyvaldefs.h
 include/util/keyval/keyvalval.h
 include/util/group/LIBS.h
+include/util/group/file.h
+include/util/group/fileproc.h
 include/util/group/globcnt.h
 include/util/group/hcube.h
 include/util/group/linkage.h
 include/util/group/memamsg.h
+include/util/group/memarmci.h
 include/util/group/memiter.h
 include/util/group/memmsg.h
 include/util/group/memmtmpi.h
 include/util/group/memory.h
 include/util/group/memproc.h
+include/util/group/memrdma.h
 include/util/group/memshm.h
 include/util/group/message.h
 include/util/group/messaget.h
@@ -130,6 +130,7 @@ include/math/scmat/mops.h
 include/math/scmat/offset.h
 include/math/scmat/repl.h
 include/math/scmat/result.h
+include/math/scmat/util.h
 include/math/scmat/vector3.h
 include/math/scmat/vector3_i.h
 include/math/optimize/LIBS.h
@@ -149,7 +150,6 @@ include/math/optimize/transform.h
 include/math/optimize/update.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
@@ -188,8 +188,10 @@ 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
@@ -391,6 +393,7 @@ share/mpqc/%%VERSION%%/perl/QCParse.pm
 share/mpqc/%%VERSION%%/perl/QCResult.pm
 share/mpqc/%%VERSION%%/atominfo.kv
 share/mpqc/%%VERSION%%/magic
+%%PORTDOCS%%%%DOCSDIR%%/12_2distsh_8h-source.html
 %%PORTDOCS%%%%DOCSDIR%%/GetLongOpt_8h-source.html
 %%PORTDOCS%%%%DOCSDIR%%/abstract_8h-source.html
 %%PORTDOCS%%%%DOCSDIR%%/accum_8h-source.html
@@ -401,8 +404,11 @@ share/mpqc/%%VERSION%%/magic
 %%PORTDOCS%%%%DOCSDIR%%/ar2tem_8h-source.html
 %%PORTDOCS%%%%DOCSDIR%%/artem_8h-source.html
 %%PORTDOCS%%%%DOCSDIR%%/atominfo_8h-source.html
+%%PORTDOCS%%%%DOCSDIR%%/autovec_8h-source.html
 %%PORTDOCS%%%%DOCSDIR%%/avlmap_8h-source.html
 %%PORTDOCS%%%%DOCSDIR%%/avlset_8h-source.html
+%%PORTDOCS%%%%DOCSDIR%%/basis_2obint_8h-source.html
+%%PORTDOCS%%%%DOCSDIR%%/basis_2tbint_8h-source.html
 %%PORTDOCS%%%%DOCSDIR%%/basis_8h-source.html
 %%PORTDOCS%%%%DOCSDIR%%/bem_8h-source.html
 %%PORTDOCS%%%%DOCSDIR%%/bin_2molrender_2LIBS_8h-source.html
@@ -418,22 +424,35 @@ share/mpqc/%%VERSION%%/magic
 %%PORTDOCS%%%%DOCSDIR%%/build_8h-source.html
 %%PORTDOCS%%%%DOCSDIR%%/bzerofast_8h-source.html
 %%PORTDOCS%%%%DOCSDIR%%/carray_8h-source.html
+%%PORTDOCS%%%%DOCSDIR%%/cartit_8h-source.html
 %%PORTDOCS%%%%DOCSDIR%%/cartiter_8h-source.html
 %%PORTDOCS%%%%DOCSDIR%%/cartitv3_8h-source.html
 %%PORTDOCS%%%%DOCSDIR%%/chemistry_2molecule_2linkage_8h-source.html
 %%PORTDOCS%%%%DOCSDIR%%/chemistry_2qc_2basis_2transform_8h-source.html
+%%PORTDOCS%%%%DOCSDIR%%/chemistry_2qc_2cints_2linkage_8h-source.html
 %%PORTDOCS%%%%DOCSDIR%%/chemistry_2qc_2dft_2linkage_8h-source.html
 %%PORTDOCS%%%%DOCSDIR%%/chemistry_2qc_2intv3_2array_8h-source.html
 %%PORTDOCS%%%%DOCSDIR%%/chemistry_2qc_2mbpt_2linkage_8h-source.html
+%%PORTDOCS%%%%DOCSDIR%%/chemistry_2qc_2mbpt_2util_8h-source.html
+%%PORTDOCS%%%%DOCSDIR%%/chemistry_2qc_2mbptr12_2linkage_8h-source.html
 %%PORTDOCS%%%%DOCSDIR%%/chemistry_2qc_2psi_2linkage_8h-source.html
 %%PORTDOCS%%%%DOCSDIR%%/chemistry_2qc_2scf_2linkage_8h-source.html
 %%PORTDOCS%%%%DOCSDIR%%/chemistry_2qc_2wfn_2linkage_8h-source.html
+%%PORTDOCS%%%%DOCSDIR%%/cints_2fjt_8h-source.html
+%%PORTDOCS%%%%DOCSDIR%%/cints_2int1e_8h-source.html
+%%PORTDOCS%%%%DOCSDIR%%/cints_2int2e_8h-source.html
+%%PORTDOCS%%%%DOCSDIR%%/cints_2macros_8h-source.html
+%%PORTDOCS%%%%DOCSDIR%%/cints_2obint_8h-source.html
+%%PORTDOCS%%%%DOCSDIR%%/cints_2storage_8h-source.html
+%%PORTDOCS%%%%DOCSDIR%%/cints_2tbint_8h-source.html
+%%PORTDOCS%%%%DOCSDIR%%/cints_8h-source.html
 %%PORTDOCS%%%%DOCSDIR%%/class.html
 %%PORTDOCS%%%%DOCSDIR%%/class_2proxy_8h-source.html
 %%PORTDOCS%%%%DOCSDIR%%/class_8h-source.html
-%%PORTDOCS%%%%DOCSDIR%%/classdefs_8h-source.html
-%%PORTDOCS%%%%DOCSDIR%%/classkeydefs_8h-source.html
-%%PORTDOCS%%%%DOCSDIR%%/classldefs_8h-source.html
+%%PORTDOCS%%%%DOCSDIR%%/classsc_1_1ARMCIMemoryGrp-members.html
+%%PORTDOCS%%%%DOCSDIR%%/classsc_1_1ARMCIMemoryGrp.html
+%%PORTDOCS%%%%DOCSDIR%%/classsc_1_1ARMCIMemoryGrp__coll__graph.gif
+%%PORTDOCS%%%%DOCSDIR%%/classsc_1_1ARMCIMemoryGrp__inherit__graph.gif
 %%PORTDOCS%%%%DOCSDIR%%/classsc_1_1AccResult-members.html
 %%PORTDOCS%%%%DOCSDIR%%/classsc_1_1AccResult.html
 %%PORTDOCS%%%%DOCSDIR%%/classsc_1_1AccResultInfo-members.html
@@ -446,10 +465,18 @@ share/mpqc/%%VERSION%%/magic
 %%PORTDOCS%%%%DOCSDIR%%/classsc_1_1ActiveMsgMemoryGrp.html
 %%PORTDOCS%%%%DOCSDIR%%/classsc_1_1ActiveMsgMemoryGrp__coll__graph.gif
 %%PORTDOCS%%%%DOCSDIR%%/classsc_1_1ActiveMsgMemoryGrp__inherit__graph.gif
+%%PORTDOCS%%%%DOCSDIR%%/classsc_1_1AggregateKeyVal-members.html
+%%PORTDOCS%%%%DOCSDIR%%/classsc_1_1AggregateKeyVal.html
+%%PORTDOCS%%%%DOCSDIR%%/classsc_1_1AggregateKeyVal__coll__graph.gif
+%%PORTDOCS%%%%DOCSDIR%%/classsc_1_1AggregateKeyVal__inherit__graph.gif
 %%PORTDOCS%%%%DOCSDIR%%/classsc_1_1AngularIntegrator-members.html
 %%PORTDOCS%%%%DOCSDIR%%/classsc_1_1AngularIntegrator.html
 %%PORTDOCS%%%%DOCSDIR%%/classsc_1_1AngularIntegrator__coll__graph.gif
 %%PORTDOCS%%%%DOCSDIR%%/classsc_1_1AngularIntegrator__inherit__graph.gif
+%%PORTDOCS%%%%DOCSDIR%%/classsc_1_1AssignedKeyVal-members.html
+%%PORTDOCS%%%%DOCSDIR%%/classsc_1_1AssignedKeyVal.html
+%%PORTDOCS%%%%DOCSDIR%%/classsc_1_1AssignedKeyVal__coll__graph.gif
+%%PORTDOCS%%%%DOCSDIR%%/classsc_1_1AssignedKeyVal__inherit__graph.gif
 %%PORTDOCS%%%%DOCSDIR%%/classsc_1_1AtomInfo-members.html
 %%PORTDOCS%%%%DOCSDIR%%/classsc_1_1AtomInfo.html
 %%PORTDOCS%%%%DOCSDIR%%/classsc_1_1AtomInfo__coll__graph.gif
@@ -507,11 +534,8 @@ share/mpqc/%%VERSION%%/magic
 %%PORTDOCS%%%%DOCSDIR%%/classsc_1_1ClassDesc.html
 %%PORTDOCS%%%%DOCSDIR%%/classsc_1_1ClassDesc__coll__graph.gif
 %%PORTDOCS%%%%DOCSDIR%%/classsc_1_1ClassDesc__inherit__graph.gif
-%%PORTDOCS%%%%DOCSDIR%%/classsc_1_1ClassKey-members.html
-%%PORTDOCS%%%%DOCSDIR%%/classsc_1_1ClassKey.html
 %%PORTDOCS%%%%DOCSDIR%%/classsc_1_1Compute-members.html
 %%PORTDOCS%%%%DOCSDIR%%/classsc_1_1Compute.html
-%%PORTDOCS%%%%DOCSDIR%%/classsc_1_1Compute__coll__graph.gif
 %%PORTDOCS%%%%DOCSDIR%%/classsc_1_1Compute__inherit__graph.gif
 %%PORTDOCS%%%%DOCSDIR%%/classsc_1_1ConnollyShape-members.html
 %%PORTDOCS%%%%DOCSDIR%%/classsc_1_1ConnollyShape.html
@@ -565,17 +589,28 @@ share/mpqc/%%VERSION%%/magic
 %%PORTDOCS%%%%DOCSDIR%%/classsc_1_1DistSCMatrixKit__inherit__graph.gif
 %%PORTDOCS%%%%DOCSDIR%%/classsc_1_1DistShellPair-members.html
 %%PORTDOCS%%%%DOCSDIR%%/classsc_1_1DistShellPair.html
+%%PORTDOCS%%%%DOCSDIR%%/classsc_1_1DistShellPairR12-members.html
+%%PORTDOCS%%%%DOCSDIR%%/classsc_1_1DistShellPairR12.html
+%%PORTDOCS%%%%DOCSDIR%%/classsc_1_1DistShellPairR12__coll__graph.gif
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+%%PORTDOCS%%%%DOCSDIR%%/classsc_1_1EriCints-members.html
+%%PORTDOCS%%%%DOCSDIR%%/classsc_1_1EriCints.html
+%%PORTDOCS%%%%DOCSDIR%%/classsc_1_1EriCints__coll__graph.gif
+%%PORTDOCS%%%%DOCSDIR%%/classsc_1_1EriCints__inherit__graph.gif
 %%PORTDOCS%%%%DOCSDIR%%/classsc_1_1EulerMaclaurinRadialIntegrator-members.html
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 %%PORTDOCS%%%%DOCSDIR%%/classsc_1_1ExEnv-members.html
 %%PORTDOCS%%%%DOCSDIR%%/classsc_1_1ExEnv.html
+%%PORTDOCS%%%%DOCSDIR%%/classsc_1_1FileGrp-members.html
+%%PORTDOCS%%%%DOCSDIR%%/classsc_1_1FileGrp.html
+%%PORTDOCS%%%%DOCSDIR%%/classsc_1_1FileGrp__coll__graph.gif
+%%PORTDOCS%%%%DOCSDIR%%/classsc_1_1FileGrp__inherit__graph.gif
 %%PORTDOCS%%%%DOCSDIR%%/classsc_1_1FinDispMolecularHessian-members.html
 %%PORTDOCS%%%%DOCSDIR%%/classsc_1_1FinDispMolecularHessian.html
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@@ -595,6 +630,14 @@ share/mpqc/%%VERSION%%/magic
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+%%PORTDOCS%%%%DOCSDIR%%/classsc_1_1GPetite4-members.html
+%%PORTDOCS%%%%DOCSDIR%%/classsc_1_1GPetite4.html
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+%%PORTDOCS%%%%DOCSDIR%%/classsc_1_1GRTCints.html
+%%PORTDOCS%%%%DOCSDIR%%/classsc_1_1GRTCints__coll__graph.gif
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@@ -635,10 +678,18 @@ share/mpqc/%%VERSION%%/magic
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 %%PORTDOCS%%%%DOCSDIR%%/classsc_1_1IdentityTransform__inherit__graph.gif
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+%%PORTDOCS%%%%DOCSDIR%%/classsc_1_1Int1eCints.html
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@@ -657,6 +708,10 @@ share/mpqc/%%VERSION%%/magic
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 %%PORTDOCS%%%%DOCSDIR%%/classsc_1_1Integral-members.html
 %%PORTDOCS%%%%DOCSDIR%%/classsc_1_1Integral.html
+%%PORTDOCS%%%%DOCSDIR%%/classsc_1_1IntegralCints-members.html
+%%PORTDOCS%%%%DOCSDIR%%/classsc_1_1IntegralCints.html
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@@ -704,8 +759,16 @@ share/mpqc/%%VERSION%%/magic
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+%%PORTDOCS%%%%DOCSDIR%%/classsc_1_1MBPT2__R12-members.html
+%%PORTDOCS%%%%DOCSDIR%%/classsc_1_1MBPT2__R12.html
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+%%PORTDOCS%%%%DOCSDIR%%/classsc_1_1MP2R12Energy-members.html
+%%PORTDOCS%%%%DOCSDIR%%/classsc_1_1MP2R12Energy.html
+%%PORTDOCS%%%%DOCSDIR%%/classsc_1_1MP2R12Energy__coll__graph.gif
+%%PORTDOCS%%%%DOCSDIR%%/classsc_1_1MP2R12Energy__inherit__graph.gif
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@@ -913,6 +996,26 @@ share/mpqc/%%VERSION%%/magic
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+share/mpqc/ref/input_mp2r12aph2o.in
+share/mpqc/ref/input_mp2r12aph2o.out
+share/mpqc/ref/input_mp2r12aph2o.qci
 share/mpqc/ref/input_rhfch2opt.in
 share/mpqc/ref/input_rhfch2opt.out
 share/mpqc/ref/input_rhfch2opt.qci
@@ -4063,6 +4248,21 @@ share/mpqc/ref/mbpt_mp2mem_c1.qci
 share/mpqc/ref/mbpt_mp2mem_mp.in
 share/mpqc/ref/mbpt_mp2mem_mp.out
 share/mpqc/ref/mbpt_mp2mem_mp.qci
+share/mpqc/ref/mbpt_mp2r12_c6h6_multipass.in
+share/mpqc/ref/mbpt_mp2r12_c6h6_multipass.out
+share/mpqc/ref/mbpt_mp2r12_c6h6_multipass.qci
+share/mpqc/ref/mbpt_mp2r12_ne2.in
+share/mpqc/ref/mbpt_mp2r12_ne2.out
+share/mpqc/ref/mbpt_mp2r12_ne2.qci
+share/mpqc/ref/mbpt_mp2r12_ne2_multipass.in
+share/mpqc/ref/mbpt_mp2r12_ne2_multipass.out
+share/mpqc/ref/mbpt_mp2r12_ne2_multipass.qci
+share/mpqc/ref/mbpt_mp2r12_ne2_posix.in
+share/mpqc/ref/mbpt_mp2r12_ne2_posix.out
+share/mpqc/ref/mbpt_mp2r12_ne2_posix.qci
+share/mpqc/ref/mbpt_mp2r12_ne2_tz.in
+share/mpqc/ref/mbpt_mp2r12_ne2_tz.out
+share/mpqc/ref/mbpt_mp2r12_ne2_tz.qci
 share/mpqc/ref/mbpt_mp2v1.in
 share/mpqc/ref/mbpt_mp2v1.out
 share/mpqc/ref/mbpt_mp2v1.qci
@@ -4162,6 +4362,11 @@ share/mpqc/ref/methods_uks_lsdax.qci
 share/mpqc/ref/methods_uks_xa.in
 share/mpqc/ref/methods_uks_xa.out
 share/mpqc/ref/methods_uks_xa.qci
+share/mpqc/ref/mp2r12_mp2r12slasha00ccpvdzaugccpvdzc2v.in
+share/mpqc/ref/mp2r12_mp2r12slasha00ccpvdzaugccpvdzc2v.in~
+share/mpqc/ref/mp2r12_mp2r12slasha00ccpvdzaugccpvdzc2v.out
+share/mpqc/ref/mp2r12_mp2r12slasha00ccpvdzaugccpvdzc2v.qci
+share/mpqc/ref/mp2r12_mp2r12slasha00ccpvdzccpvdzc2v.in
 share/mpqc/ref/opt_b2h6scf631gsd2hopt.in
 share/mpqc/ref/opt_b2h6scf631gsd2hopt.out
 share/mpqc/ref/opt_b2h6scf631gsd2hopt.qci