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Viewing changes to src/bin/mpqc/validate/ref/ccafe_h2oscfsto3g

Committer: Bazaar Package Importer
Author(s): Michael Banck
Date: 2005-11-27 11:41:49 UTC
mfrom: (1.1.2 upstream)
Revision ID: james.westby@ubuntu.com-20051127114149-zgz9r3gk50w8ww2q

Tags: 2.3.0-1

http://bugs.debian.org/339232

* New upstream release.
* debian/rules (SONAME): Activate awk snippet for automatic so-name
  detection again, resulting in a bump to `7' and making a `c2a' for
  the C++ allocator change unnecessary; closes: #339232.
* debian/patches/00list (08_gcc-4.0_fixes): Removed, no longer needed.
* debian/rules (test): Remove workarounds, do not abort build if tests
  fail.
* debian/ref: Removed.
* debian/control.in (libsc): Added Conflict against libsc6c2.

files added:
bin/convertbasis.pl

bin/sc-config.dox

bin/sc-libtool.dox

bin/sc-mkf77sym.dox

debian/patches/08_gcc-4.0_fixes.dpatch

doc/doxygen.man1.cfg.in

doc/doxygen.man3.cfg.in

doc/sf_footer.html

include

include/FlexLexer.h

lib/autoconf/cca.m4

lib/basis/pc-0-aug.kv

lib/basis/pc-0.kv

lib/basis/pc-1-aug.kv

lib/basis/pc-1.kv

lib/basis/pc-2-aug.kv

lib/basis/pc-2.kv

lib/basis/pc-3-aug.kv

lib/basis/pc-3.kv

lib/basis/pc-4-aug.kv

lib/basis/pc-4.kv

lib/cca

lib/cca/Makefile

lib/cca/components.cca.in

lib/cca/sidl

lib/cca/sidl/chemistry-mpqc.sidl

lib/perl/AtomicBases.pm

lib/perl/AtomicBasis.pm

src/bin/mpqc/ccarun.in

src/bin/mpqc/ccarunproc

src/bin/mpqc/mpqcrun.in

src/bin/mpqc/mpqcrunning.dox

src/bin/mpqc/mpqcrunproc

src/bin/mpqc/parse.cc

src/bin/mpqc/parse.h

src/bin/mpqc/scan.cc

src/bin/mpqc/validate/ccacints.qci

src/bin/mpqc/validate/ccaintv3.qci

src/bin/mpqc/validate/checkccaout.pl

src/bin/mpqc/validate/makeccain.pl.in

src/bin/mpqc/validate/mbpt/mbpt_mp2mem_dyn.in

src/bin/mpqc/validate/mbpt/mbpt_mp2mem_dyn.qci

src/bin/mpqc/validate/mbpt/mbpt_mp2r12_ne2_dyn.in

src/bin/mpqc/validate/mbpt/mbpt_mp2r12_ne2_dyn.qci

src/bin/mpqc/validate/methods/mp2r12ap_+ebc.in

src/bin/mpqc/validate/methods/mp2r12ap_+ebc.qci

src/bin/mpqc/validate/methods/mp2r12ap_+gbc+ebc.in

src/bin/mpqc/validate/methods/mp2r12ap_+gbc+ebc.qci

src/bin/mpqc/validate/methods/mp2r12ap_+gbc.in

src/bin/mpqc/validate/methods/mp2r12ap_+gbc.qci

src/bin/mpqc/validate/methods/mp2r12ap_abs+.in

src/bin/mpqc/validate/methods/mp2r12ap_abs+.qci

src/bin/mpqc/validate/methods/mp2r12ap_abs.in

src/bin/mpqc/validate/methods/mp2r12ap_abs.qci

src/bin/mpqc/validate/methods/mp2r12ap_cabs+.in

src/bin/mpqc/validate/methods/mp2r12ap_cabs+.qci

src/bin/mpqc/validate/methods/mp2r12ap_cabs.in

src/bin/mpqc/validate/methods/mp2r12ap_cabs.qci

src/bin/mpqc/validate/methods/mp2r12ap_nogebc.in

src/bin/mpqc/validate/methods/mp2r12ap_nogebc.qci

src/bin/mpqc/validate/methods/qmmm1.in

src/bin/mpqc/validate/methods/qmmm1.qci

src/bin/mpqc/validate/methods/qmmm2.in

src/bin/mpqc/validate/methods/qmmm2.qci

src/bin/mpqc/validate/ref

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src/bin/mpqc/validate/ref/uscf_h2oublyp6311gssc2v.out

src/bin/mpqc/validate/ref/uscf_h2oublyp6311gssc2v.qci

src/bin/mpqc/validate/ref/uscf_h2oublypsto3gc2v.in

src/bin/mpqc/validate/ref/uscf_h2oublypsto3gc2v.out

src/bin/mpqc/validate/ref/uscf_h2oublypsto3gc2v.qci

src/bin/mpqc/validate/ref/uscf_h2oubp866311gssc2v.in

src/bin/mpqc/validate/ref/uscf_h2oubp866311gssc2v.out

src/bin/mpqc/validate/ref/uscf_h2oubp866311gssc2v.qci

src/bin/mpqc/validate/ref/uscf_h2oubp86sto3gc2v.in

src/bin/mpqc/validate/ref/uscf_h2oubp86sto3gc2v.out

src/bin/mpqc/validate/ref/uscf_h2oubp86sto3gc2v.qci

src/bin/mpqc/validate/ref/uscf_h2oubpw916311gssc2v.in

src/bin/mpqc/validate/ref/uscf_h2oubpw916311gssc2v.out

src/bin/mpqc/validate/ref/uscf_h2oubpw916311gssc2v.qci

src/bin/mpqc/validate/ref/uscf_h2oubpw91sto3gc2v.in

src/bin/mpqc/validate/ref/uscf_h2oubpw91sto3gc2v.out

src/bin/mpqc/validate/ref/uscf_h2oubpw91sto3gc2v.qci

src/bin/mpqc/validate/ref/uscf_h2ouhf6311gssc2v.in

src/bin/mpqc/validate/ref/uscf_h2ouhf6311gssc2v.out

src/bin/mpqc/validate/ref/uscf_h2ouhf6311gssc2v.qci

src/bin/mpqc/validate/ref/uscf_h2ouhfb6311gssc2v.in

src/bin/mpqc/validate/ref/uscf_h2ouhfb6311gssc2v.out

src/bin/mpqc/validate/ref/uscf_h2ouhfb6311gssc2v.qci

src/bin/mpqc/validate/ref/uscf_h2ouhfbsto3gc2v.in

src/bin/mpqc/validate/ref/uscf_h2ouhfbsto3gc2v.out

src/bin/mpqc/validate/ref/uscf_h2ouhfbsto3gc2v.qci

src/bin/mpqc/validate/ref/uscf_h2ouhfg966311gssc2v.in

src/bin/mpqc/validate/ref/uscf_h2ouhfg966311gssc2v.out

src/bin/mpqc/validate/ref/uscf_h2ouhfg966311gssc2v.qci

src/bin/mpqc/validate/ref/uscf_h2ouhfg96sto3gc2v.in

src/bin/mpqc/validate/ref/uscf_h2ouhfg96sto3gc2v.out

src/bin/mpqc/validate/ref/uscf_h2ouhfg96sto3gc2v.qci

src/bin/mpqc/validate/ref/uscf_h2ouhfk6311gssc2v.in

src/bin/mpqc/validate/ref/uscf_h2ouhfk6311gssc2v.out

src/bin/mpqc/validate/ref/uscf_h2ouhfk6311gssc2v.qci

src/bin/mpqc/validate/ref/uscf_h2ouhfksto3gc2v.in

src/bin/mpqc/validate/ref/uscf_h2ouhfksto3gc2v.out

src/bin/mpqc/validate/ref/uscf_h2ouhfksto3gc2v.qci

src/bin/mpqc/validate/ref/uscf_h2ouhfs6311gssc2v.in

src/bin/mpqc/validate/ref/uscf_h2ouhfs6311gssc2v.out

src/bin/mpqc/validate/ref/uscf_h2ouhfs6311gssc2v.qci

src/bin/mpqc/validate/ref/uscf_h2ouhfssto3gc2v.in

src/bin/mpqc/validate/ref/uscf_h2ouhfssto3gc2v.out

src/bin/mpqc/validate/ref/uscf_h2ouhfssto3gc2v.qci

src/bin/mpqc/validate/ref/uscf_h2ouhfsto3gc2v.in

src/bin/mpqc/validate/ref/uscf_h2ouhfsto3gc2v.out

src/bin/mpqc/validate/ref/uscf_h2ouhfsto3gc2v.qci

src/bin/mpqc/validate/ref/uscf_h2oupbe6311gssc2v.in

src/bin/mpqc/validate/ref/uscf_h2oupbe6311gssc2v.out

src/bin/mpqc/validate/ref/uscf_h2oupbe6311gssc2v.qci

src/bin/mpqc/validate/ref/uscf_h2oupbesto3gc2v.in

src/bin/mpqc/validate/ref/uscf_h2oupbesto3gc2v.out

src/bin/mpqc/validate/ref/uscf_h2oupbesto3gc2v.qci

src/bin/mpqc/validate/ref/uscf_h2oupw916311gssc2v.in

src/bin/mpqc/validate/ref/uscf_h2oupw916311gssc2v.out

src/bin/mpqc/validate/ref/uscf_h2oupw916311gssc2v.qci

src/bin/mpqc/validate/ref/uscf_h2oupw91sto3gc2v.in

src/bin/mpqc/validate/ref/uscf_h2oupw91sto3gc2v.out

src/bin/mpqc/validate/ref/uscf_h2oupw91sto3gc2v.qci

src/bin/mpqc/validate/ref/uscf_h2ouspz816311gssc2v.in

src/bin/mpqc/validate/ref/uscf_h2ouspz816311gssc2v.out

src/bin/mpqc/validate/ref/uscf_h2ouspz816311gssc2v.qci

src/bin/mpqc/validate/ref/uscf_h2ouspz81sto3gc2v.in

src/bin/mpqc/validate/ref/uscf_h2ouspz81sto3gc2v.out

src/bin/mpqc/validate/ref/uscf_h2ouspz81sto3gc2v.qci

src/bin/mpqc/validate/ref/uscf_h2ouxalpha6311gssc2v.in

src/bin/mpqc/validate/ref/uscf_h2ouxalpha6311gssc2v.out

src/bin/mpqc/validate/ref/uscf_h2ouxalpha6311gssc2v.qci

src/bin/mpqc/validate/ref/uscf_h2ouxalphasto3gc2v.in

src/bin/mpqc/validate/ref/uscf_h2ouxalphasto3gc2v.out

src/bin/mpqc/validate/ref/uscf_h2ouxalphasto3gc2v.qci

src/lib/chemistry/cca

src/lib/chemistry/cca/LIBS.h

src/lib/chemistry/cca/MPQC_ChemistryOpt_CoordinateModel_Impl.cc

src/lib/chemistry/cca/MPQC_ChemistryOpt_CoordinateModel_Impl.hh

src/lib/chemistry/cca/MPQC_Chemistry_MoleculeViewer_Impl.cc

src/lib/chemistry/cca/MPQC_Chemistry_MoleculeViewer_Impl.hh

src/lib/chemistry/cca/MPQC_Chemistry_Molecule_Impl.cc

src/lib/chemistry/cca/MPQC_Chemistry_Molecule_Impl.hh

src/lib/chemistry/cca/MPQC_Chemistry_QC_ModelFactory_Impl.cc

src/lib/chemistry/cca/MPQC_Chemistry_QC_ModelFactory_Impl.hh

src/lib/chemistry/cca/MPQC_Chemistry_QC_Model_Impl.cc

src/lib/chemistry/cca/MPQC_Chemistry_QC_Model_Impl.hh

src/lib/chemistry/cca/MPQC_ComponentClassDescription_Impl.cc

src/lib/chemistry/cca/MPQC_ComponentClassDescription_Impl.hh

src/lib/chemistry/cca/MPQC_ComponentFactory_Impl.cc

src/lib/chemistry/cca/MPQC_ComponentFactory_Impl.hh

src/lib/chemistry/cca/MPQC_GaussianBasis_Atomic_Impl.cc

src/lib/chemistry/cca/MPQC_GaussianBasis_Atomic_Impl.hh

src/lib/chemistry/cca/MPQC_GaussianBasis_Molecular_Impl.cc

src/lib/chemistry/cca/MPQC_GaussianBasis_Molecular_Impl.hh

src/lib/chemistry/cca/MPQC_GaussianBasis_Shell_Impl.cc

src/lib/chemistry/cca/MPQC_GaussianBasis_Shell_Impl.hh

src/lib/chemistry/cca/MPQC_IntegralEvaluator2_Impl.cc

src/lib/chemistry/cca/MPQC_IntegralEvaluator2_Impl.hh

src/lib/chemistry/cca/MPQC_IntegralEvaluator3_Impl.cc

src/lib/chemistry/cca/MPQC_IntegralEvaluator3_Impl.hh

src/lib/chemistry/cca/MPQC_IntegralEvaluator4_Impl.cc

src/lib/chemistry/cca/MPQC_IntegralEvaluator4_Impl.hh

src/lib/chemistry/cca/MPQC_IntegralEvaluatorFactory_Impl.cc

src/lib/chemistry/cca/MPQC_IntegralEvaluatorFactory_Impl.hh

src/lib/chemistry/cca/MPQC_Physics_Units_Impl.cc

src/lib/chemistry/cca/MPQC_Physics_Units_Impl.hh

src/lib/chemistry/cca/MPQC_SimpleDriver_Impl.cc

src/lib/chemistry/cca/MPQC_SimpleDriver_Impl.hh

src/lib/chemistry/cca/Makefile

src/lib/chemistry/cca/basis_cca_to_sc.cc

src/lib/chemistry/cca/ccaiter.h

src/lib/chemistry/cca/except.cc

src/lib/chemistry/cca/except.h

src/lib/chemistry/cca/mpqccomponents.dox

src/lib/chemistry/cca/socket.cc

src/lib/chemistry/cca/socket.h

src/lib/chemistry/qc/basis/distshpair.cc

src/lib/chemistry/qc/basis/distshpair.h

src/lib/chemistry/qc/cints/obintcints.cc

src/lib/chemistry/qc/cints/obintcints.h

src/lib/chemistry/qc/cints/tbintcints.cc

src/lib/chemistry/qc/cints/tbintcints.h

src/lib/chemistry/qc/intcca

src/lib/chemistry/qc/intcca/LIBS.h

src/lib/chemistry/qc/intcca/Makefile

src/lib/chemistry/qc/intcca/cartit.h

src/lib/chemistry/qc/intcca/int1e.cc

src/lib/chemistry/qc/intcca/int1e.h

src/lib/chemistry/qc/intcca/int2e.cc

src/lib/chemistry/qc/intcca/int2e.h

src/lib/chemistry/qc/intcca/intcca.cc

src/lib/chemistry/qc/intcca/intcca.h

src/lib/chemistry/qc/intcca/linkage.h

src/lib/chemistry/qc/intcca/macros.h

src/lib/chemistry/qc/intcca/obintcca.cc

src/lib/chemistry/qc/intcca/obintcca.h

src/lib/chemistry/qc/intcca/tbintcca.cc

src/lib/chemistry/qc/intcca/tbintcca.h

src/lib/chemistry/qc/intcca/tform.h

src/lib/chemistry/qc/mbptr12/blas.h

src/lib/chemistry/qc/mbptr12/compute_a_gebc.cc

src/lib/chemistry/qc/mbptr12/compute_a_gebc_abs1.cc

src/lib/chemistry/qc/mbptr12/compute_a_gebc_vbs.cc

src/lib/chemistry/qc/mbptr12/compute_amps.cc

src/lib/chemistry/qc/mbptr12/compute_ijxy.cc

src/lib/chemistry/qc/mbptr12/compute_ikjy.cc

src/lib/chemistry/qc/mbptr12/compute_ixjy.cc

src/lib/chemistry/qc/mbptr12/compute_vxb_a_asymm.cc

src/lib/chemistry/qc/mbptr12/compute_vxb_a_symm.cc

src/lib/chemistry/qc/mbptr12/coulomb.cc

src/lib/chemistry/qc/mbptr12/dualbasis_mp2.cc

src/lib/chemistry/qc/mbptr12/ebc_contribs.cc

src/lib/chemistry/qc/mbptr12/exchange.cc

src/lib/chemistry/qc/mbptr12/f77sym.in

src/lib/chemistry/qc/mbptr12/fock.cc

src/lib/chemistry/qc/mbptr12/gbc_contribs.cc

src/lib/chemistry/qc/mbptr12/lapack.h

src/lib/chemistry/qc/mbptr12/moindexspace.cc

src/lib/chemistry/qc/mbptr12/moindexspace.h

src/lib/chemistry/qc/mbptr12/pairiter.cc

src/lib/chemistry/qc/mbptr12/pairiter.h

src/lib/chemistry/qc/mbptr12/print_scmat_norms.h

src/lib/chemistry/qc/mbptr12/r12_amps.cc

src/lib/chemistry/qc/mbptr12/r12_amps.h

src/lib/chemistry/qc/mbptr12/r12int_eval.cc

src/lib/chemistry/qc/mbptr12/r12int_eval.h

src/lib/chemistry/qc/mbptr12/ri_basis.cc

src/lib/chemistry/qc/mbptr12/svd.cc

src/lib/chemistry/qc/mbptr12/svd.h

src/lib/chemistry/qc/mbptr12/transform_123inds.cc

src/lib/chemistry/qc/mbptr12/transform_123inds.h

src/lib/chemistry/qc/mbptr12/transform_12inds.cc

src/lib/chemistry/qc/mbptr12/transform_12inds.h

src/lib/chemistry/qc/mbptr12/transform_13inds.cc

src/lib/chemistry/qc/mbptr12/transform_13inds.h

src/lib/chemistry/qc/mbptr12/transform_factory.cc

src/lib/chemistry/qc/mbptr12/transform_factory.h

src/lib/chemistry/qc/mbptr12/transform_ijxy.cc

src/lib/chemistry/qc/mbptr12/transform_ijxy.h

src/lib/chemistry/qc/mbptr12/transform_ikjy.cc

src/lib/chemistry/qc/mbptr12/transform_ikjy.h

src/lib/chemistry/qc/mbptr12/transform_ixjy.cc

src/lib/chemistry/qc/mbptr12/transform_ixjy.h

src/lib/chemistry/qc/mbptr12/transform_tbint.cc

src/lib/chemistry/qc/mbptr12/transform_tbint.h

src/lib/chemistry/qc/mbptr12/twobodygrid.cc

src/lib/chemistry/qc/mbptr12/twobodygrid.h

src/lib/chemistry/qc/scf/svd.cc

src/lib/util/class/scexception.cc

src/lib/util/class/scexception.h

src/lib/util/class/scextest.cc

src/lib/util/group/prttest.cc

src/lib/util/keyval/ipv2_parse.cc

src/lib/util/keyval/ipv2_parse.h

src/lib/util/keyval/ipv2_scan.cc

src/lib/util/misc/ccaenv.cc

src/lib/util/misc/ccaenv.h

src/lib/util/misc/math.h

src/lib/util/misc/string.h

src/lib/util/psi3

src/lib/util/psi3/Makefile

src/lib/util/psi3/libpsio

src/lib/util/psi3/libpsio/Makefile

src/lib/util/psi3/libpsio/close.cc

src/lib/util/psi3/libpsio/done.cc

src/lib/util/psi3/libpsio/error.cc

src/lib/util/psi3/libpsio/get_address.cc

src/lib/util/psi3/libpsio/get_filename.cc

src/lib/util/psi3/libpsio/get_global_address.cc

src/lib/util/psi3/libpsio/get_numvols.cc

src/lib/util/psi3/libpsio/get_volpath.cc

src/lib/util/psi3/libpsio/init.cc

src/lib/util/psi3/libpsio/open.cc

src/lib/util/psi3/libpsio/open_check.cc

src/lib/util/psi3/libpsio/psifiles.h

src/lib/util/psi3/libpsio/psio.gbl

src/lib/util/psi3/libpsio/psio.h

src/lib/util/psi3/libpsio/psiotest.cc

src/lib/util/psi3/libpsio/read.cc

src/lib/util/psi3/libpsio/read_block.cc

src/lib/util/psi3/libpsio/read_entry.cc

src/lib/util/psi3/libpsio/rw.cc

src/lib/util/psi3/libpsio/tocclean.cc

src/lib/util/psi3/libpsio/tocdel.cc

src/lib/util/psi3/libpsio/toclast.cc

src/lib/util/psi3/libpsio/tocprint.cc

src/lib/util/psi3/libpsio/tocread.cc

src/lib/util/psi3/libpsio/tocscan.cc

src/lib/util/psi3/libpsio/tocwrite.cc

src/lib/util/psi3/libpsio/volseek.cc

src/lib/util/psi3/libpsio/write.cc

src/lib/util/psi3/libpsio/write_block.cc

src/lib/util/psi3/libpsio/write_entry.cc

files removed:
bin/tmpl2mac.pl

debian/ref

debian/ref/dft_h2hfs631gsauto.in

debian/ref/dft_h2hfs631gsauto.out

debian/ref/dft_h2hfs631gsauto.qci

debian/ref/dft_h2hfsultrafine631gsauto.in

debian/ref/dft_h2hfsultrafine631gsauto.out

debian/ref/dft_h2hfsultrafine631gsauto.qci

debian/ref/h2o_mp2006311gssc1.in

debian/ref/h2o_mp2006311gssc1.out

debian/ref/h2o_mp2006311gssc1.qci

debian/ref/h2o_mp2006311gssc1opt.in

debian/ref/h2o_mp2006311gssc1opt.out

debian/ref/h2o_mp2006311gssc1opt.qci

debian/ref/h2o_mp2006311gssc2.in

debian/ref/h2o_mp2006311gssc2.out

debian/ref/h2o_mp2006311gssc2.qci

debian/ref/h2o_mp2006311gssc2opt.in

debian/ref/h2o_mp2006311gssc2opt.out

debian/ref/h2o_mp2006311gssc2opt.qci

debian/ref/h2o_mp2006311gssc2v.in

debian/ref/h2o_mp2006311gssc2v.out

debian/ref/h2o_mp2006311gssc2v.qci

debian/ref/h2o_mp2006311gssc2vopt.in

debian/ref/h2o_mp2006311gssc2vopt.out

debian/ref/h2o_mp2006311gssc2vopt.qci

debian/ref/h2o_mp200sto3gc1.in

debian/ref/h2o_mp200sto3gc1.out

debian/ref/h2o_mp200sto3gc1.qci

debian/ref/h2o_mp200sto3gc1opt.in

debian/ref/h2o_mp200sto3gc1opt.out

debian/ref/h2o_mp200sto3gc1opt.qci

debian/ref/h2o_mp200sto3gc2.in

debian/ref/h2o_mp200sto3gc2.out

debian/ref/h2o_mp200sto3gc2.qci

debian/ref/h2o_mp200sto3gc2opt.in

debian/ref/h2o_mp200sto3gc2opt.out

debian/ref/h2o_mp200sto3gc2opt.qci

debian/ref/h2o_mp200sto3gc2v.in

debian/ref/h2o_mp200sto3gc2v.out

debian/ref/h2o_mp200sto3gc2v.qci

debian/ref/h2o_mp200sto3gc2vopt.in

debian/ref/h2o_mp200sto3gc2vopt.out

debian/ref/h2o_mp200sto3gc2vopt.qci

debian/ref/h2o_scf6311gssc1.in

debian/ref/h2o_scf6311gssc1.out

debian/ref/h2o_scf6311gssc1.qci

debian/ref/h2o_scf6311gssc1opt.in

debian/ref/h2o_scf6311gssc1opt.out

debian/ref/h2o_scf6311gssc1opt.qci

debian/ref/h2o_scf6311gssc2.in

debian/ref/h2o_scf6311gssc2.out

debian/ref/h2o_scf6311gssc2.qci

debian/ref/h2o_scf6311gssc2opt.in

debian/ref/h2o_scf6311gssc2opt.out

debian/ref/h2o_scf6311gssc2opt.qci

debian/ref/h2o_scf6311gssc2v.in

debian/ref/h2o_scf6311gssc2v.out

debian/ref/h2o_scf6311gssc2v.qci

debian/ref/h2o_scf6311gssc2vopt.in

debian/ref/h2o_scf6311gssc2vopt.out

debian/ref/h2o_scf6311gssc2vopt.qci

debian/ref/h2o_scfsto3gc1.in

debian/ref/h2o_scfsto3gc1.out

debian/ref/h2o_scfsto3gc1.qci

debian/ref/h2o_scfsto3gc1opt.in

debian/ref/h2o_scfsto3gc1opt.out

debian/ref/h2o_scfsto3gc1opt.qci

debian/ref/h2o_scfsto3gc2.in

debian/ref/h2o_scfsto3gc2.out

debian/ref/h2o_scfsto3gc2.qci

debian/ref/h2o_scfsto3gc2opt.in

debian/ref/h2o_scfsto3gc2opt.out

debian/ref/h2o_scfsto3gc2opt.qci

debian/ref/h2o_scfsto3gc2v.in

debian/ref/h2o_scfsto3gc2v.out

debian/ref/h2o_scfsto3gc2v.qci

debian/ref/h2o_scfsto3gc2vopt.in

debian/ref/h2o_scfsto3gc2vopt.out

debian/ref/h2o_scfsto3gc2vopt.qci

lib/basis/4-31gS.kv

lib/basis/4-31gSS.kv

mpqc-configure.diff

src/bin/orbixme

src/bin/orbixme/LIBS.h

src/bin/orbixme/Makefile

src/bin/orbixme/chemclnt.cc

src/bin/orbixme/chemserv.cc

src/bin/orbixme/energy.idl

src/bin/orbixme/energyi.cc

src/bin/orbixme/energyi.h

src/bin/orbixme/function.idl

src/bin/orbixme/functioni.cc

src/bin/orbixme/functioni.h

src/bin/orbixme/keyval.idl

src/bin/orbixme/keyvali.cc

src/bin/orbixme/keyvali.h

src/bin/orbixme/molecule.idl

src/bin/orbixme/moleculei.cc

src/bin/orbixme/moleculei.h

src/bin/orbixme/optimize.idl

src/bin/orbixme/optimizei.cc

src/bin/orbixme/optimizei.h

src/lib/chemistry/qc/cints/obint.cc

src/lib/chemistry/qc/cints/obint.h

src/lib/chemistry/qc/cints/tbint.cc

src/lib/chemistry/qc/cints/tbint.h

src/lib/chemistry/qc/mbpt/distsh.cc

src/lib/chemistry/qc/mbpt/distsh.h

src/lib/chemistry/qc/mbptr12/compute_abs_a.cc

src/lib/chemistry/qc/mbptr12/compute_sbs_a.cc

src/lib/chemistry/qc/mbptr12/distsh.cc

src/lib/chemistry/qc/mbptr12/distsh.h

src/lib/chemistry/qc/mbptr12/trans123_r12a_abs.cc

src/lib/chemistry/qc/mbptr12/trans123_r12a_abs.h

src/lib/chemistry/qc/mbptr12/trans12_grt.cc

src/lib/chemistry/qc/mbptr12/trans12_grt.h

src/lib/chemistry/qc/mbptr12/vxb_eval.cc

src/lib/chemistry/qc/mbptr12/vxb_eval.h

src/lib/chemistry/qc/mbptr12/vxb_eval_abs_a.cc

src/lib/chemistry/qc/mbptr12/vxb_eval_abs_a.h

src/lib/chemistry/qc/mbptr12/vxb_eval_sbs_a.cc

src/lib/chemistry/qc/mbptr12/vxb_eval_sbs_a.h

src/lib/math/linpackd

src/lib/math/linpackd/LIBS.h

src/lib/math/linpackd/Makefile

src/lib/math/linpackd/linpackd.c

src/lib/math/linpackd/linpackd.h

src/lib/util/class/proxy.cc

src/lib/util/container/ar2tem.h

src/lib/util/container/array.cc

src/lib/util/container/array.h

src/lib/util/container/artem.h

src/lib/util/container/artest.cc

src/lib/util/container/ssar2tem.h

src/lib/util/container/ssartem.h

src/lib/util/state/array.cc

src/lib/util/state/array.h

files modified:
CHANGES

CITATION

Makefile

README

aclocal.m4

bin/mkf77sym.pl.in

bin/sc-config.in

configure

configure.in

debian/changelog

debian/control

debian/control.in

debian/rules

doc/Makefile

doc/compile.dox

doc/develop.dox

doc/devsamp/mp2.cc

doc/download.dox

doc/doxygen.cfg.in

doc/footer.html

doc/top.dox

lib/GlobalMakefile

lib/GlobalRules

lib/GlobalSubDirs

lib/LocalMakefile.in

lib/Makefile

lib/atominfo.kv

lib/basis/3-21PPg.kv

lib/basis/3-21PPgS.kv

lib/basis/3-21g.kv

lib/basis/3-21gS.kv

lib/basis/4-31g.kv

lib/basis/6-311PPgL2d_2pR.kv

lib/basis/6-311PPgL3df_3pdR.kv

lib/basis/6-311PPgSS.kv

lib/basis/6-311g.kv

lib/basis/6-311gL2df_2pdR.kv

lib/basis/6-311gS.kv

lib/basis/6-311gSS.kv

lib/basis/6-31PPg.kv

lib/basis/6-31PPgS.kv

lib/basis/6-31PPgSS.kv

lib/basis/6-31PgS.kv

lib/basis/6-31g.kv

lib/basis/6-31gS.kv

lib/basis/6-31gSS.kv

lib/basis/aug-cc-pcv5z.kv

lib/basis/aug-cc-pcvdz.kv

lib/basis/aug-cc-pcvqz.kv

lib/basis/aug-cc-pcvtz.kv

lib/basis/aug-cc-pv5z.kv

lib/basis/aug-cc-pv6z.kv

lib/basis/aug-cc-pvdz.kv

lib/basis/aug-cc-pvqz.kv

lib/basis/aug-cc-pvtz.kv

lib/basis/cc-pcv5z.kv

lib/basis/cc-pcvdz.kv

lib/basis/cc-pcvqz.kv

lib/basis/cc-pcvtz.kv

lib/basis/cc-pv5z.kv

lib/basis/cc-pv6z.kv

lib/basis/cc-pvdz.kv

lib/basis/cc-pvqz.kv

lib/basis/cc-pvtz.kv

lib/basis/dz_LdunningR.kv

lib/basis/dzp_LdunningR.kv

lib/basis/dzp_P_diffuse_LdunningR.kv

lib/basis/midi_LhuzinagaR.kv

lib/basis/mini_LhuzinagaR.kv

lib/basis/mini_LscaledR.kv

lib/basis/nasa_ames_ano.kv

lib/basis/sto-2g.kv

lib/basis/sto-3g.kv

lib/basis/sto-3gS.kv

lib/basis/sto-6g.kv

lib/basis/tz_LdunningR.kv

lib/perl/QCParse.pm

src/bin/molrender/LIBS.h

src/bin/molrender/Makefile

src/bin/molrender/main.cc

src/bin/molrender/molrender.dox

src/bin/mpqc/LIBS.h

src/bin/mpqc/Makefile

src/bin/mpqc/mpqc.cc

src/bin/mpqc/mpqc.dox

src/bin/mpqc/mpqcin.cc

src/bin/mpqc/mpqcin.h

src/bin/mpqc/mpqcinp.dox

src/bin/mpqc/mpqcoo.dox

src/bin/mpqc/mpqcover.dox

src/bin/mpqc/mpqcrun.dox

src/bin/mpqc/mpqcsimp.dox

src/bin/mpqc/mpqcval.dox

src/bin/mpqc/parse.yy

src/bin/mpqc/sample/fixed.in

src/bin/mpqc/sample/ts.in

src/bin/mpqc/sample/tsguesshess.in

src/bin/mpqc/scan.ll

src/bin/mpqc/validate/Makefile

src/bin/mpqc/validate/basis1.qci

src/bin/mpqc/validate/basis2.qci

src/bin/mpqc/validate/checkout.pl

src/bin/mpqc/validate/makein.pl

src/bin/mpqc/validate/mbpt/mbpt_mp2mem.in

src/bin/mpqc/validate/mbpt/mbpt_mp2mem.qci

src/bin/mpqc/validate/mbpt/mbpt_mp2r12_c6h6_multipass.in

src/bin/mpqc/validate/mbpt/mbpt_mp2r12_ne2.in

src/bin/mpqc/validate/mbpt/mbpt_mp2r12_ne2_multipass.in

src/bin/mpqc/validate/mbpt/mbpt_mp2r12_ne2_posix.in

src/bin/mpqc/validate/mbpt/mbpt_mp2r12_ne2_tz.in

src/bin/scls/LIBS.h

src/bin/scls/Makefile

src/bin/scls/scls.cc

src/bin/scls/scls.dox

src/bin/scpr/LIBS.h

src/bin/scpr/Makefile

src/bin/scpr/scpr.cc

src/bin/scpr/scpr.dox

src/lib/chemistry/Makefile

src/lib/chemistry/molecule/Makefile

src/lib/chemistry/molecule/atominfo.cc

src/lib/chemistry/molecule/atominfo.h

src/lib/chemistry/molecule/coor.cc

src/lib/chemistry/molecule/coor.h

src/lib/chemistry/molecule/energy.cc

src/lib/chemistry/molecule/energy.h

src/lib/chemistry/molecule/fdhess.cc

src/lib/chemistry/molecule/formula.cc

src/lib/chemistry/molecule/formula.h

src/lib/chemistry/molecule/hess.cc

src/lib/chemistry/molecule/imcoor.cc

src/lib/chemistry/molecule/linkage.h

src/lib/chemistry/molecule/localdef.h

src/lib/chemistry/molecule/molecule.cc

src/lib/chemistry/molecule/molecule.h

src/lib/chemistry/molecule/molfreq.cc

src/lib/chemistry/molecule/molrender.cc

src/lib/chemistry/molecule/molshape.cc

src/lib/chemistry/molecule/molsymm.cc

src/lib/chemistry/molecule/simple.cc

src/lib/chemistry/molecule/simple.h

src/lib/chemistry/molecule/stors.cc

src/lib/chemistry/molecule/symmcoor.cc

src/lib/chemistry/molecule/taylor.cc

src/lib/chemistry/qc/Makefile

src/lib/chemistry/qc/basis/Makefile

src/lib/chemistry/qc/basis/btest.cc

src/lib/chemistry/qc/basis/btest.kv

src/lib/chemistry/qc/basis/cartiter.h

src/lib/chemistry/qc/basis/dercent.h

src/lib/chemistry/qc/basis/extent.h

src/lib/chemistry/qc/basis/gaussbas.cc

src/lib/chemistry/qc/basis/gaussbas.h

src/lib/chemistry/qc/basis/gaussshell.cc

src/lib/chemistry/qc/basis/gaussshell.h

src/lib/chemistry/qc/basis/gpetite.cc

src/lib/chemistry/qc/basis/gpetite.h

src/lib/chemistry/qc/basis/integral.cc

src/lib/chemistry/qc/basis/integral.h

src/lib/chemistry/qc/basis/obint.cc

src/lib/chemistry/qc/basis/obint.h

src/lib/chemistry/qc/basis/orthog.cc

src/lib/chemistry/qc/basis/orthog.h

src/lib/chemistry/qc/basis/petite.cc

src/lib/chemistry/qc/basis/shellrot.h

src/lib/chemistry/qc/basis/tbint.cc

src/lib/chemistry/qc/basis/tbint.h

src/lib/chemistry/qc/cints/Makefile

src/lib/chemistry/qc/cints/cints.cc

src/lib/chemistry/qc/cints/edipole.cc

src/lib/chemistry/qc/cints/equadrupole.cc

src/lib/chemistry/qc/cints/eri.cc

src/lib/chemistry/qc/cints/eri_quartet_data.h

src/lib/chemistry/qc/cints/fjt.cc

src/lib/chemistry/qc/cints/grt.cc

src/lib/chemistry/qc/cints/hcore.cc

src/lib/chemistry/qc/cints/int1e.cc

src/lib/chemistry/qc/cints/int2e.cc

src/lib/chemistry/qc/cints/kinetic.cc

src/lib/chemistry/qc/cints/linkage.h

src/lib/chemistry/qc/cints/nuclear.cc

src/lib/chemistry/qc/cints/overlap.cc

src/lib/chemistry/qc/cints/primpairs.cc

src/lib/chemistry/qc/dft/Makefile

src/lib/chemistry/qc/dft/clks.h

src/lib/chemistry/qc/dft/dfttest.cc

src/lib/chemistry/qc/dft/functional.cc

src/lib/chemistry/qc/dft/functional.h

src/lib/chemistry/qc/dft/hsosks.h

src/lib/chemistry/qc/dft/integrator.cc

src/lib/chemistry/qc/dft/integrator.h

src/lib/chemistry/qc/dft/linkage.h

src/lib/chemistry/qc/dft/uks.h

src/lib/chemistry/qc/intv3/build2e.cc

src/lib/chemistry/qc/intv3/comp1e.cc

src/lib/chemistry/qc/intv3/comp2e.cc

src/lib/chemistry/qc/intv3/comp2e3c.cc

src/lib/chemistry/qc/intv3/init2e.cc

src/lib/chemistry/qc/intv3/int1e.h

src/lib/chemistry/qc/intv3/int2e.cc

src/lib/chemistry/qc/intv3/int2e.h

src/lib/chemistry/qc/intv3/intv3.cc

src/lib/chemistry/qc/intv3/intv3.h

src/lib/chemistry/qc/intv3/obintv3.cc

src/lib/chemistry/qc/intv3/offsets.cc

src/lib/chemistry/qc/intv3/tbintv3.cc

src/lib/chemistry/qc/intv3/tbintv3.h

src/lib/chemistry/qc/mbpt/Makefile

src/lib/chemistry/qc/mbpt/cscphf.cc

src/lib/chemistry/qc/mbpt/csgrad.cc

src/lib/chemistry/qc/mbpt/csgrad34qb.cc

src/lib/chemistry/qc/mbpt/csgrad34qb.h

src/lib/chemistry/qc/mbpt/csgrade12.cc

src/lib/chemistry/qc/mbpt/csgrade12.h

src/lib/chemistry/qc/mbpt/csgrads2pdm.cc

src/lib/chemistry/qc/mbpt/linkage.h

src/lib/chemistry/qc/mbpt/mbpt.cc

src/lib/chemistry/qc/mbpt/mbpt.h

src/lib/chemistry/qc/mbptr12/Makefile

src/lib/chemistry/qc/mbptr12/compute_energy_a.cc

src/lib/chemistry/qc/mbptr12/linearr12.h

src/lib/chemistry/qc/mbptr12/linkage.h

src/lib/chemistry/qc/mbptr12/mbptr12.cc

src/lib/chemistry/qc/mbptr12/mbptr12.h

src/lib/chemistry/qc/mbptr12/mp2r12_energy.cc

src/lib/chemistry/qc/mbptr12/mp2r12_energy.h

src/lib/chemistry/qc/mbptr12/multipole_ints.cc

src/lib/chemistry/qc/mbptr12/r12ia.cc

src/lib/chemistry/qc/mbptr12/r12ia.h

src/lib/chemistry/qc/mbptr12/r12ia_memgrp.cc

src/lib/chemistry/qc/mbptr12/r12ia_memgrp.h

src/lib/chemistry/qc/mbptr12/r12ia_mpiiofile.cc

src/lib/chemistry/qc/mbptr12/r12ia_mpiiofile.h

src/lib/chemistry/qc/mbptr12/r12ia_node0file.cc

src/lib/chemistry/qc/mbptr12/r12ia_node0file.h

src/lib/chemistry/qc/mbptr12/vxb_eval_info.cc

src/lib/chemistry/qc/mbptr12/vxb_eval_info.h

src/lib/chemistry/qc/psi/Makefile

src/lib/chemistry/qc/psi/linkage.h

src/lib/chemistry/qc/psi/mpqcpsi.dox

src/lib/chemistry/qc/psi/psiinput.cc

src/lib/chemistry/qc/scf/Makefile

src/lib/chemistry/qc/scf/clscf.cc

src/lib/chemistry/qc/scf/clscf.h

src/lib/chemistry/qc/scf/hsosscf.h

src/lib/chemistry/qc/scf/lgbuild.h

src/lib/chemistry/qc/scf/linkage.h

src/lib/chemistry/qc/scf/scf.cc

src/lib/chemistry/qc/scf/scf.h

src/lib/chemistry/qc/scf/scfgradient.cc

src/lib/chemistry/qc/scf/scfvector.cc

src/lib/chemistry/qc/scf/uhf.h

src/lib/chemistry/qc/scf/uscf.cc

src/lib/chemistry/qc/scf/uscf.h

src/lib/chemistry/qc/wfn/Makefile

src/lib/chemistry/qc/wfn/density.cc

src/lib/chemistry/qc/wfn/density.h

src/lib/chemistry/qc/wfn/densval.cc

src/lib/chemistry/qc/wfn/eht.cc

src/lib/chemistry/qc/wfn/hcorewfn.cc

src/lib/chemistry/qc/wfn/linkage.h

src/lib/chemistry/qc/wfn/nao.cc

src/lib/chemistry/qc/wfn/obwfn.cc

src/lib/chemistry/qc/wfn/obwfn.h

src/lib/chemistry/qc/wfn/wfn.cc

src/lib/chemistry/qc/wfn/wfn.h

src/lib/chemistry/qc/wfn/wfntest.cc

src/lib/chemistry/qc/wfn/wfntest.kv

src/lib/chemistry/solvent/Makefile

src/lib/chemistry/solvent/bem.cc

src/lib/math/Makefile

src/lib/math/isosurf/implicit.h

src/lib/math/isosurf/isosurf.cc

src/lib/math/isosurf/isosurf.h

src/lib/math/isosurf/shape.cc

src/lib/math/isosurf/volume.cc

src/lib/math/optimize/Makefile

src/lib/math/optimize/kvopt.cc

src/lib/math/optimize/linkage.h

src/lib/math/optimize/opt.cc

src/lib/math/optimize/opt.h

src/lib/math/optimize/qnewton.cc

src/lib/math/optimize/qnewton.h

src/lib/math/scmat/LIBS.h

src/lib/math/scmat/abstract.cc

src/lib/math/scmat/abstract.h

src/lib/math/scmat/block.cc

src/lib/math/scmat/block.h

src/lib/math/scmat/blockedrect.cc

src/lib/math/scmat/disthql.cc

src/lib/math/scmat/disttest.cc

src/lib/math/scmat/elemop.cc

src/lib/math/scmat/elemop.h

src/lib/math/scmat/f77sym.in

src/lib/math/scmat/linkage.h

src/lib/math/scmat/matrix.h

src/lib/math/symmetry/LIBS.h

src/lib/math/symmetry/corrtab.h

src/lib/math/symmetry/ico.cc

src/lib/math/symmetry/maketab.cc

src/lib/math/symmetry/rep.cc

src/lib/math/symmetry/symop.cc

src/lib/math/symmetry/tetra.cc

src/lib/scconfig.h.in

src/lib/util/class/Makefile

src/lib/util/class/class.cc

src/lib/util/class/class.h

src/lib/util/container/Makefile

src/lib/util/group/Makefile

src/lib/util/group/file.cc

src/lib/util/group/linkage.h

src/lib/util/group/memamsg.cc

src/lib/util/group/memarmci.cc

src/lib/util/group/memmtmpi.cc

src/lib/util/group/memmtmpi.h

src/lib/util/group/memory.cc

src/lib/util/group/memrdma.cc

src/lib/util/group/memtest.cc

src/lib/util/group/memtest.in

src/lib/util/group/message.h

src/lib/util/group/messimpl.cc

src/lib/util/group/messint.cc

src/lib/util/group/messmpi.cc

src/lib/util/group/messmpi.h

src/lib/util/group/messproc.cc

src/lib/util/group/messshm.cc

src/lib/util/group/messshm.h

src/lib/util/group/pooltest.cc

src/lib/util/group/pregtime.cc

src/lib/util/group/pregtime.h

src/lib/util/group/rnglocktest.cc

src/lib/util/group/thpthd.cc

src/lib/util/group/thread.h

src/lib/util/group/topology.cc

src/lib/util/group/topology.h

src/lib/util/keyval/Makefile

src/lib/util/keyval/ipv2_read.cc

src/lib/util/keyval/keyval.dox

src/lib/util/keyval/keyval.h

src/lib/util/keyval/keyvalipv2.cc

src/lib/util/keyval/keyvalpre.cc

src/lib/util/keyval/keyvalstr.cc

src/lib/util/keyval/keyvaltest.in

src/lib/util/keyval/keyvalval.cc

src/lib/util/misc/LIBS.h

src/lib/util/misc/Makefile

src/lib/util/misc/autovec.h

src/lib/util/misc/bug.cc

src/lib/util/misc/bug.h

src/lib/util/misc/compute.cc

src/lib/util/misc/exenv.h

src/lib/util/misc/regtime.cc

src/lib/util/misc/regtime.h

src/lib/util/misc/tregtime.cc

src/lib/util/misc/units.cc

src/lib/util/misc/unittest.cc

src/lib/util/ref/Makefile

src/lib/util/ref/ref.h

src/lib/util/render/algebra3.cc

src/lib/util/render/linkage.h

src/lib/util/state/Makefile

src/lib/util/state/linkage.h

src/lib/util/state/state.dox

src/lib/util/state/statein.cc

src/lib/util/state/statein.h

src/lib/util/state/stateout.cc

src/lib/util/state/stateout.h

src/lib/util/state/statetest.cc

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src/bin/mpqc/validate/ref/ccafe_h2oscfsto3g

1

#!ccaffeine bootstrap file.

2

# ------- don't change anything ABOVE this line.-------------

3

path set %LIBGENERIC%

4

path append %LIBSC%

5

6

repository get-global Chemistry.Chemistry_MoleculeFactory

7

repository get-global MPQC.Chemistry_QC_ModelFactory

8

repository get-global MPQC.SimpleDriver

9

10

create Chemistry.Chemistry_MoleculeFactory molfactory

11

create MPQC.Chemistry_QC_ModelFactory mpqcfactory

12

create MPQC.SimpleDriver driver

13

14

connect driver ModelFactory mpqcfactory ModelFactory

15

connect mpqcfactory MoleculeFactory molfactory MoleculeFactory

16

17

parameter mpqcfactory configure basis STO-3G

18

parameter mpqcfactory configure theory HF

19

parameter mpqcfactory configure molecule_filename %SCREF%/ccafe_h2o.xyz

20

parameter driver configure do_gradient false

21

22

go driver go

23

24

disconnect driver ModelFactory mpqcfactory ModelFactory

25

disconnect mpqcfactory MoleculeFactory molfactory MoleculeFactory

26

27

remove molfactory

28

remove mpqcfactory

29

remove driver

30

31

create Chemistry.Chemistry_MoleculeFactory molfactory

32

create MPQC.Chemistry_QC_ModelFactory mpqcfactory

33

create MPQC.SimpleDriver driver

34

35

connect driver ModelFactory mpqcfactory ModelFactory

36

connect mpqcfactory MoleculeFactory molfactory MoleculeFactory

37

38

parameter mpqcfactory configure basis STO-3G

39

parameter mpqcfactory configure theory HF

40

parameter mpqcfactory configure molecule_filename %SCREF%/ccafe_h2o.xyz

41

parameter driver configure do_gradient false

42

43

go driver go

44

45

disconnect driver ModelFactory mpqcfactory ModelFactory

46

disconnect mpqcfactory MoleculeFactory molfactory MoleculeFactory

47

48

remove molfactory

49

remove mpqcfactory

50

remove driver

51

52

exit

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