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Viewing changes to tests/scf-opt/file11.ref

Committer: Bazaar Package Importer
Author(s): Michael Banck
Date: 2008-06-07 16:49:57 UTC
mfrom: (2.1.2 hardy)
Revision ID: james.westby@ubuntu.com-20080607164957-8pifvb133yjlkagn

Tags: 3.3.0-3

http://bugs.debian.org/464867

* debian/rules (DEB_MAKE_CHECK_TARGET): Do not abort test suite on
  failures.
* debian/rules (DEB_CONFIGURE_EXTRA_FLAGS): Set ${bindir} to /usr/lib/psi.
* debian/rules (install/psi3): Move psi3 file to /usr/bin.
* debian/patches/07_464867_move_executables.dpatch: New patch, add
  /usr/lib/psi to the $PATH, so that the moved executables are found.
  (closes: #464867)
* debian/patches/00list: Adjusted.

files added:
bin/install-sh

configure.ac

debian/TODO

debian/patches/00list

debian/patches/01_DESTDIR.dpatch

debian/patches/02_FHS.dpatch

debian/patches/03_debian_docdir.dpatch

debian/patches/04_man.dpatch

debian/patches/06_466828_fix_gcc_43_ftbfs.dpatch

debian/patches/07_464867_move_executables.dpatch

debian/watch

doc/progman/svn.eps.in

doc/progman/svn.fig

doc/progman/svn.tex

doc/userman/prsty.bst.in

src/bin/ccdensity/G.c

src/bin/ccdensity/G_norm.c

src/bin/ccdensity/ael.c

src/bin/ccdensity/get_rho_params.c

src/bin/ccdensity/get_td_params.c

src/bin/ccdensity/ltdensity.c

src/bin/ccdensity/ltdensity_intermediates.c

src/bin/ccdensity/norm.c

src/bin/ccdensity/oscillator_strength.c

src/bin/ccdensity/rotational_strength.c

src/bin/ccdensity/rtdensity.c

src/bin/ccdensity/setup_LR.c

src/bin/ccdensity/sort_ltd_rohf.c

src/bin/ccdensity/sort_ltd_uhf.c

src/bin/ccdensity/sort_rtd_rohf.c

src/bin/ccdensity/sort_rtd_uhf.c

src/bin/ccdensity/td_cleanup.c

src/bin/ccdensity/td_print.c

src/bin/ccdensity/td_setup.c

src/bin/ccdensity/tdensity.c

src/bin/ccdensity/transL.c

src/bin/ccdensity/transdip.c

src/bin/ccdensity/transp.c

src/bin/ccdensity/x_Gabcd.c

src/bin/ccdensity/x_Gciab.c

src/bin/ccdensity/x_Gciab_uhf.c

src/bin/ccdensity/x_Gibja.c

src/bin/ccdensity/x_Gibja_uhf.c

src/bin/ccdensity/x_Gijab.c

src/bin/ccdensity/x_Gijab_ROHF.c

src/bin/ccdensity/x_Gijab_uhf.c

src/bin/ccdensity/x_Gijka.c

src/bin/ccdensity/x_Gijka_uhf.c

src/bin/ccdensity/x_Gijkl.c

src/bin/ccdensity/x_V.c

src/bin/ccdensity/x_oe_intermediates.c

src/bin/ccdensity/x_oe_intermediates_rhf.c

src/bin/ccdensity/x_onepdm.c

src/bin/ccdensity/x_onepdm_uhf.c

src/bin/ccdensity/x_te_intermediates.c

src/bin/ccdensity/x_te_intermediates_rhf.c

src/bin/ccdensity/x_xi1.c

src/bin/ccdensity/x_xi1_connected.c

src/bin/ccdensity/x_xi1_rhf.c

src/bin/ccdensity/x_xi1_uhf.c

src/bin/ccdensity/x_xi2.c

src/bin/ccdensity/x_xi2_rhf.c

src/bin/ccdensity/x_xi2_uhf.c

src/bin/ccdensity/x_xi_check.c

src/bin/ccdensity/x_xi_intermediates.c

src/bin/ccdensity/zero_pdm.c

src/bin/ccenergy/FT2_cc2.c

src/bin/ccenergy/cc2_Wabei.c

src/bin/ccenergy/cc2_WabeiT2.c

src/bin/ccenergy/cc2_WabijT2.c

src/bin/ccenergy/cc2_Wmbij.c

src/bin/ccenergy/cc2_WmbijT2.c

src/bin/ccenergy/cc2_Wmnij.c

src/bin/ccenergy/cc2_faeT2.c

src/bin/ccenergy/cc2_fmiT2.c

src/bin/ccenergy/cc2_t2.c

src/bin/ccenergy/cc3.c

src/bin/ccenergy/cc3_RHF.c

src/bin/ccenergy/cc3_UHF.c

src/bin/ccenergy/cc3_Wabei.c

src/bin/ccenergy/cc3_Wamef.c

src/bin/ccenergy/cc3_Wmbij.c

src/bin/ccenergy/cc3_Wmnie.c

src/bin/ccenergy/cc3_Wmnij.c

src/bin/ccenergy/denom.c

src/bin/ccenergy/init_3d_array.c

src/bin/ccenergy/pair_energies.c

src/bin/ccenergy/purge_HET1.c

src/bin/cceom/cc2_hbar_extra.c

src/bin/cceom/cc2_sigma.c

src/bin/cceom/cc3_HC1.c

src/bin/cceom/cc3_HC1ET1.c

src/bin/cceom/cc3_sigma_RHF.c

src/bin/cceom/cc3_sigma_UHF.c

src/bin/cceom/follow_root.c

src/bin/cceom/norm_HC1.c

src/bin/cceom/restart_with_root.c

src/bin/cceom/sigmaCC3.c

src/bin/cceom/sigmaCC3_RHF.c

src/bin/cceom/sigma_full.c

src/bin/cchbar/Fai.c

src/bin/cchbar/HET1_Wabef.c

src/bin/cchbar/Wabei_RHF.c

src/bin/cchbar/Wabei_RHF_FT2_a.c

src/bin/cchbar/Wabij.c

src/bin/cchbar/cc2_Wabei.c

src/bin/cchbar/cc2_Wmbej.c

src/bin/cchbar/cc2_Wmbij.c

src/bin/cchbar/cc2_Zmbej.c

src/bin/cchbar/cc3_HET1.c

src/bin/cchbar/norm_HET1.c

src/bin/cchbar/reference.c

src/bin/cchbar/status.c

src/bin/cclambda/L3_AAA.c

src/bin/cclambda/L3_AAB.c

src/bin/cclambda/Lamp_write.c

src/bin/cclambda/c_clean.c

src/bin/cclambda/cc2_Gai.c

src/bin/cclambda/cc2_L1.c

src/bin/cclambda/cc2_L2.c

src/bin/cclambda/cc2_WmnieL2.c

src/bin/cclambda/cc2_faeL2.c

src/bin/cclambda/cc2_fmiL2.c

src/bin/cclambda/cc2_hbar_extra.c

src/bin/cclambda/cc3_l3l1.c

src/bin/cclambda/cc3_l3l2.c

src/bin/cclambda/cc3_t3l1.c

src/bin/cclambda/cc3_t3x.c

src/bin/cclambda/cc3_t3z.c

src/bin/cclambda/hbar_extra.c

src/bin/cclambda/ortho_Rs.c

src/bin/cclambda/projections.c

src/bin/cclambda/spinad_amps.c

src/bin/cclambda/status.c

src/bin/ccresponse/amp_write.c

src/bin/ccresponse/cc2_LHX1Y1.c

src/bin/ccresponse/cc2_LHX1Y2.c

src/bin/ccresponse/cc2_X1.c

src/bin/ccresponse/cc2_X2.c

src/bin/ccresponse/cc2_hbar_extra.c

src/bin/ccresponse/cc2_sort_X.c

src/bin/ccresponse/lambda_residuals.c

src/bin/ccresponse/linresp.c

src/bin/ccresponse/optrot.c

src/bin/ccresponse/pertbar.c

src/bin/ccresponse/polar.c

src/bin/ccresponse/sort_pert.c

src/bin/ccresponse/transpert.c

src/bin/ccsort/Local.h

src/bin/ccsort/build_B_RHF.c

src/bin/ccsort/build_F_RHF.c

src/bin/ccsort/build_abcd_packed.c

src/bin/ccsort/cc_memcheck.c

src/bin/ccsort/cphf_B.c

src/bin/ccsort/cphf_F.c

src/bin/ccsort/domain_print.c

src/bin/ccsort/file_build_multipass.c

src/bin/ccsort/file_build_presort.c

src/bin/ccsort/idx_permute_multipass.c

src/bin/ccsort/idx_permute_presort.c

src/bin/ccsort/local.c

src/bin/ccsort/local_magnetic.c

src/bin/ccsort/local_polar.c

src/bin/ccsort/sort_pert.c

src/bin/ccsort/transform_two_rhf.c

src/bin/ccsort/transpert.c

src/bin/cints/Default_Deriv1/oe_deriv1_ints.cc

src/bin/cints/Default_Deriv1/te_deriv1_ints.cc

src/bin/cints/GIAO_Deriv

src/bin/cints/GIAO_Deriv/giao_deriv.cc

src/bin/cints/GIAO_Deriv/giao_deriv.h

src/bin/cints/GIAO_Deriv/giao_oe_deriv.cc

src/bin/cints/GIAO_Deriv/giao_oe_deriv.h

src/bin/cints/GIAO_Deriv/giao_te_deriv.cc

src/bin/cints/GIAO_Deriv/giao_te_deriv.h

src/bin/cints/Tools/cdsalc.cc

src/bin/cints/Tools/cdsalc.h

src/bin/cints/Tools/compute_eri.cc

src/bin/cints/Tools/compute_eri.h

src/bin/cints/Tools/quartet_permutations.cc

src/bin/cphf/cphf_B.c

src/bin/cphf/zval_to_symbol.c

src/bin/dboc/ci_overlap.cc

src/bin/dboc/ci_overlap.h

src/bin/dboc/dets.h

src/bin/dboc/hfwfn.cc

src/bin/dboc/hfwfn.h

src/bin/dboc/stringblocks.cc

src/bin/dboc/stringblocks.h

src/bin/detcas/test_bfgs.c

src/bin/detci/calc_pt_block.c

src/bin/giao

src/bin/giao/Makefile.in

src/bin/giao/giao.cc

src/bin/input/build_cdsalc.c

src/bin/input/correlate.c

src/bin/intder

src/bin/intder/3dmatrix.cc

src/bin/intder/3dmatrix.h

src/bin/intder/INTDER2000.spec.pdf

src/bin/intder/Makefile.in

src/bin/intder/README

src/bin/intder/TODO

src/bin/intder/atom.cc

src/bin/intder/atom.h

src/bin/intder/bmat.cc

src/bin/intder/bmat.h

src/bin/intder/cartesian.cc

src/bin/intder/cartesian.h

src/bin/intder/deriv_io.cc

src/bin/intder/displacements.cc

src/bin/intder/displacements.h

src/bin/intder/globals.h

src/bin/intder/h_compute.cc

src/bin/intder/intco.cc

src/bin/intder/intco.h

src/bin/intder/intder.1

src/bin/intder/intder.cc

src/bin/intder/intder2000.f

src/bin/intder/misc.cc

src/bin/intder/molecule.cc

src/bin/intder/molecule.h

src/bin/intder/params.cc

src/bin/intder/params.h

src/bin/intder/read_geom.cc

src/bin/intder/tests.tar

src/bin/intder/transform.cc

src/bin/intder/transform.h

src/bin/mp2/Iab.c

src/bin/mp2/Iai.c

src/bin/mp2/Iia.c

src/bin/mp2/Iij.c

src/bin/mp2/Zvector.c

src/bin/mp2/amps.c

src/bin/mp2/build_A.c

src/bin/mp2/build_X.c

src/bin/mp2/check_energy.c

src/bin/mp2/deanti.c

src/bin/mp2/dipole.c

src/bin/mp2/fold.c

src/bin/mp2/lag.c

src/bin/mp2/relax_I.c

src/bin/mp2/relax_opdm.c

src/bin/mp2/sort_I.c

src/bin/mp2/sort_amps.c

src/bin/mp2/sort_opdm.c

src/bin/mp2/sort_twopdm.c

src/bin/mp2/twopdm.c

src/bin/mp2/write_data.c

src/bin/oeprop/get_opdm_lbl.c

src/bin/optking/README

src/bin/optking/README_PARALLEL.txt

src/bin/optking/README_PARALLEL2.txt

src/bin/optking/disp_freq_energy_cart.cc

src/bin/optking/disp_freq_grad_cart.cc

src/bin/optking/freq_energy_cart.cc

src/bin/optking/freq_grad_cart.cc

src/bin/optking/make_disp_cart.cc

src/bin/optking/read_constraints.cc

src/bin/transqt/semicanonical.c

src/bin/transqt2

src/bin/transqt2/MOInfo.h

src/bin/transqt2/Makefile.in

src/bin/transqt2/Params.h

src/bin/transqt2/cache.c

src/bin/transqt2/file_build_presort.c

src/bin/transqt2/get_moinfo.c

src/bin/transqt2/get_params.c

src/bin/transqt2/globals.h

src/bin/transqt2/idx_error.c

src/bin/transqt2/idx_permute_presort.c

src/bin/transqt2/semicanonical.c

src/bin/transqt2/transone.c

src/bin/transqt2/transqt.c

src/bin/transqt2/transtwo_rhf.c

src/bin/transqt2/transtwo_uhf.c

src/lib/libchkpt/cdsalc2cd.c

src/lib/libchkpt/cdsalcpi.c

src/lib/libchkpt/disp_irrep.c

src/lib/libchkpt/e_labeled.c

src/lib/libchkpt/exist.c

src/lib/libchkpt/override_occ.c

src/lib/libdpd/3d_sort.c

src/lib/libdpd/T3_AAA.c

src/lib/libdpd/T3_AAB.c

src/lib/libdpd/T3_RHF.c

src/lib/libdpd/T3_RHF_ic.c

src/lib/libdpd/cc3_sigma_RHF.c

src/lib/libdpd/cc3_sigma_RHF_ic.c

src/lib/libdpd/cc3_sigma_UHF.c

src/lib/libint/constants.h

src/lib/libqt/3d_array.c

src/lib/libqt/cc_excited.c

src/lib/libqt/cc_wfn.c

src/lib/libqt/ci_wfn.c

tests/README-NEW-TESTS

tests/casscf-fzc-sp

tests/casscf-fzc-sp/Makefile.in

tests/casscf-fzc-sp/input.dat

tests/casscf-fzc-sp/output.ref

tests/casscf-fzc-sp/psi.file14.ref

tests/casscf-sa-sp

tests/casscf-sa-sp/Makefile.in

tests/casscf-sa-sp/input.dat

tests/casscf-sa-sp/output.ref

tests/casscf-sa-sp/psi.file14.ref

tests/casscf-sp/psi.file14.ref

tests/cc21

tests/cc21/Makefile.in

tests/cc21/file11.ref

tests/cc21/input.dat

tests/cc21/output.ref

tests/cc22

tests/cc22/Makefile.in

tests/cc22/input.dat

tests/cc22/output.ref

tests/cc23

tests/cc23/Makefile.in

tests/cc23/file11.ref

tests/cc23/input.dat

tests/cc23/output.ref

tests/cc24

tests/cc24/Makefile.in

tests/cc24/file11.ref

tests/cc24/input.dat

tests/cc24/output.ref

tests/cc25

tests/cc25/Makefile.in

tests/cc25/file11.ref

tests/cc25/input.dat

tests/cc25/output.ref

tests/cc26

tests/cc26/Makefile.in

tests/cc26/file11.ref

tests/cc26/input.dat

tests/cc26/output.ref

tests/cc27

tests/cc27/Makefile.in

tests/cc27/file11.ref

tests/cc27/input.dat

tests/cc27/output.ref

tests/cc28

tests/cc28/Makefile.in

tests/cc28/input.dat

tests/cc28/output.ref

tests/cc29

tests/cc29/Makefile.in

tests/cc29/input.dat

tests/cc29/output.ref

tests/cc30

tests/cc30/Makefile.in

tests/cc30/input.dat

tests/cc30/output.ref

tests/cc31

tests/cc31/Makefile.in

tests/cc31/input.dat

tests/cc31/output.ref

tests/cc32

tests/cc32/Makefile.in

tests/cc32/input.dat

tests/cc32/output.ref

tests/cc33

tests/cc33/Makefile.in

tests/cc33/input.dat

tests/cc33/output.ref

tests/cc34

tests/cc34/Makefile.in

tests/cc34/input.dat

tests/cc34/output.ref

tests/cc35

tests/cc35/Makefile.in

tests/cc35/input.dat

tests/cc35/output.ref

tests/cc36

tests/cc36/Makefile.in

tests/cc36/input.dat

tests/cc36/output.ref

tests/cc37

tests/cc37/Makefile.in

tests/cc37/input.dat

tests/cc37/output.ref

tests/cc38

tests/cc38/Makefile.in

tests/cc38/input.dat

tests/cc38/output.ref

tests/cc39

tests/cc39/Makefile.in

tests/cc39/input.dat

tests/cc39/output.ref

tests/cc40

tests/cc40/Makefile.in

tests/cc40/input.dat

tests/cc40/output.ref

tests/cc41

tests/cc41/Makefile.in

tests/cc41/input.dat

tests/cc41/output.ref

tests/cc42

tests/cc42/Makefile.in

tests/cc42/input.dat

tests/cc42/output.ref

tests/cc43

tests/cc43/Makefile.in

tests/cc43/input.dat

tests/cc43/output.ref

tests/cc44

tests/cc44/Makefile.in

tests/cc44/input.dat

tests/cc44/output.ref

tests/cc45

tests/cc45/Makefile.in

tests/cc45/input.dat

tests/cc45/output.ref

tests/cc46

tests/cc46/Makefile.in

tests/cc46/input.dat

tests/cc46/output.ref

tests/cc47

tests/cc47/Makefile.in

tests/cc47/input.dat

tests/cc47/output.ref

tests/cc48

tests/cc48/Makefile.in

tests/cc48/input.dat

tests/cc48/output.ref

tests/cc49

tests/cc49/Makefile.in

tests/cc49/input.dat

tests/cc49/output.ref

tests/cc50

tests/cc50/Makefile.in

tests/cc50/input.dat

tests/cc50/output.ref

tests/ci-tdm

tests/ci-tdm/README

tests/ci-tdm/input.dat

tests/ci-tdm/output.ref

tests/cints-d1eri

tests/cints-d1eri/input.dat

tests/cints-d1eri/test.h2.pl

tests/fci-dipole

tests/fci-dipole/Makefile.in

tests/fci-dipole/input.dat

tests/fci-dipole/output.ref

tests/fci-h2o

tests/fci-h2o/Makefile.in

tests/fci-h2o/input.dat

tests/fci-h2o/output.ref

tests/fci-trans

tests/fci-trans/Makefile.in

tests/fci-trans/input.dat

tests/fci-trans/output.ref

tests/mp2-opt

tests/mp2-opt/Makefile.in

tests/mp2-opt/file11.ref

tests/mp2-opt/input.dat

tests/mp2-opt/output.ref

tests/mp2-scs

tests/mp2-scs/Makefile.in

tests/mp2-scs/input.dat

tests/mp2-scs/output.ref

tests/rasscf-sp

tests/rasscf-sp/Makefile.in

tests/rasscf-sp/input.dat

tests/rasscf-sp/output.ref

tests/rasscf-sp/psi.file14.ref

tests/scf-fc-numer

tests/scf-fc-numer/Makefile.in

tests/scf-fc-numer/file11.ref

tests/scf-fc-numer/input.dat

tests/scf-fc-numer/output.ref

tests/scf-fc-numer/scf-fc-numer-test.pl

tests/scf-freq-first-3

tests/scf-freq-first-3/Makefile.in

tests/scf-freq-first-3/file11.ref

tests/scf-freq-first-3/input.dat

tests/scf-freq-first-3/output.ref

tests/scf-freq-first-3/scf-freq-first-3.test.pl

tests/scf-freq-first-5

tests/scf-freq-first-5/Makefile.in

tests/scf-freq-first-5/file11.ref

tests/scf-freq-first-5/input.dat

tests/scf-freq-first-5/output.ref

tests/scf-freq-first-5/scf-freq-first-5.test.pl

tests/scf-freq-none-3

tests/scf-freq-none-3/Makefile.in

tests/scf-freq-none-3/input.dat

tests/scf-freq-none-3/output.ref

tests/scf-freq-none-3/scf-freq-none-3.test.pl

tests/scf-freq-none-5

tests/scf-freq-none-5/Makefile.in

tests/scf-freq-none-5/input.dat

tests/scf-freq-none-5/output.ref

tests/scf-freq-none-5/scf-freq-none-5.test.pl

tests/scf-opt12

tests/scf-opt12/Makefile.in

tests/scf-opt12/file11.ref

tests/scf-opt12/input.dat

tests/scf-opt12/output.ref

tests/scf-opt12/scf-opt12.test.pl

tests/scf-opt2-numer

tests/scf-opt2-numer/Makefile.in

tests/scf-opt2-numer/file11.ref

tests/scf-opt2-numer/input.dat

tests/scf-opt2-numer/output.ref

tests/scf-opt2-numer/scf-opt2-numer.test.pl

tests/scf-symm-fc-numer

tests/scf-symm-fc-numer/Makefile.in

tests/scf-symm-fc-numer/file11.ref

tests/scf-symm-fc-numer/input.dat

tests/scf-symm-fc-numer/output.ref

tests/scf-symm-fc-numer/scf-symm-fc-numer.pl

updates-3.2

updates-3.3

files removed:
INSTALL.pl

bin/config.local

bin/host.sh

bin/install.sh

configure.in

debian/patches/01_DESTDIR.patch

debian/patches/02_FHS.patch

debian/patches/03_debian_docdir.patch

doc/progman/cvs.fig

doc/progman/cvs.ps

doc/progman/cvs.tex

include/sizeof.h.in

src/bin/cceom-d

src/bin/cceom-d/MOInfo.h

src/bin/cceom-d/Makefile.in

src/bin/cceom-d/Params.h

src/bin/cceom-d/cache.c

src/bin/cceom-d/cceom-d.1

src/bin/cceom-d/cceom-d.c

src/bin/cceom-d/energy.c

src/bin/cceom-d/get_moinfo.c

src/bin/cceom-d/get_params.c

src/bin/cceom-d/globals.h

src/bin/cceom-d/intermediates.c

src/bin/cceom-d/onepdm.c

src/bin/ccresponse/Lbar.c

src/bin/ccresponse/Zijab.c

src/bin/ccresponse/mubar.c

src/bin/ccresponse/sortL.c

src/bin/ccresponse/sortmu.c

src/bin/ccresponse/transL.c

src/bin/ccresponse/transmu.c

src/bin/cctriples/W_sort.c

src/bin/cints/Tools/quartet_permutations.c

src/lib/libpsio/psio.gbl

src/lib/libpsio/psiotest.c

src/lib/libpsio/read_block.c

src/lib/libpsio/write_block.c

tests/casscf-sp/casscf-sp.test.pl

tests/casscf-sp/file14.ref

tests/cc1/cc1.test.pl

tests/cc10/cc10.test.pl

tests/cc11/cc11.test.pl

tests/cc12/cc12.test.pl

tests/cc13/cc13.test.pl

tests/cc14/cc14.test.pl

tests/cc15/cc15.test.pl

tests/cc16/cc16.test.pl

tests/cc17/cc17.test.pl

tests/cc18/cc18.test.pl

tests/cc19/cc19.test.pl

tests/cc2/cc2.test.pl

tests/cc3/cc3.test.pl

tests/cc4/cc4.test.pl

tests/cc5/cc5.test.pl

tests/cc6/cc6.test.pl

tests/cc7/cc7.test.pl

tests/cc8/cc8.test.pl

tests/cc9/cc9.test.pl

tests/rohf-grad1

tests/rohf-grad1/Makefile.in

tests/rohf-grad1/file11.ref

tests/rohf-grad1/input.dat

tests/rohf-grad1/output.ref

tests/scf-freq-numer

tests/scf-freq-numer/Makefile.in

tests/scf-freq-numer/file11.ref

tests/scf-freq-numer/input.dat

tests/scf-freq-numer/output.ref

tests/scf-freq-numer/scf-freq-numer.test.pl

tests/scf-freq-symm-numer

tests/scf-freq-symm-numer/Makefile.in

tests/scf-freq-symm-numer/file11.ref

tests/scf-freq-symm-numer/input.dat

tests/scf-freq-symm-numer/output.ref

tests/scf-freq-symm-numer/scf-freq-symm-numer.test.pl

tests/scf-opt8

tests/scf-opt8/Makefile.in

tests/scf-opt8/file11.ref

tests/scf-opt8/input.dat

tests/scf-opt8/output.ref

tests/scf-opt8/scf-opt8.test.pl

tests/uhf-grad1

tests/uhf-grad1/Makefile.in

tests/uhf-grad1/file11.ref

tests/uhf-grad1/input.dat

tests/uhf-grad1/output.ref

updates

files modified:
INSTALL

Makefile.in

README

aclocal.m4

bin/config.guess

bin/config.sub

configure

debian/changelog

debian/compat

debian/control

debian/copyright

debian/dirs

debian/rules

doc/MakeRules.in

doc/MakeVars.in

doc/Makefile.in

doc/installation/installation.tex

doc/macros.tex.in

doc/progman/Makefile.in

doc/progman/adding_new_code.tex

doc/progman/c_program.tex

doc/progman/checkpointfile.tex

doc/progman/documentation.tex

doc/progman/history.tex

doc/progman/ip.tex

doc/progman/iwl.tex

doc/progman/other_libs.tex

doc/progman/progman.tex

doc/progman/qt.tex

doc/progman/style.tex

doc/reference.tex

doc/userman/Makefile.in

doc/userman/bibliography.bib

doc/userman/cc.tex

doc/userman/detcas.tex

doc/userman/detci.tex

doc/userman/input.tex

doc/userman/introduction.tex

doc/userman/mp2.tex

doc/userman/oeprop.tex

doc/userman/opt.tex

doc/userman/tutorial.tex

doc/userman/userman.tex

include/Makefile.in

include/ccfiles.h

include/chkpt_params.h.in

include/physconst.h

include/psifiles.h

include/psitypes.h

lib/Makefile.in

lib/pbasis.dat

lib/psi.dat

misc/psi3.dox

src/Makefile.in

src/bin/MakeRules.in

src/bin/MakeVars.in

src/bin/Makefile.in

src/bin/ccdensity/Gabcd.c

src/bin/ccdensity/Gciab.c

src/bin/ccdensity/Gibja.c

src/bin/ccdensity/Gijab_ROHF.c

src/bin/ccdensity/Gijab_UHF.c

src/bin/ccdensity/Gijka.c

src/bin/ccdensity/Gijkl.c

src/bin/ccdensity/Iab.c

src/bin/ccdensity/Iai.c

src/bin/ccdensity/Iia.c

src/bin/ccdensity/Iij.c

src/bin/ccdensity/MOInfo.h

src/bin/ccdensity/Makefile.in

src/bin/ccdensity/Params.h

src/bin/ccdensity/V.c

src/bin/ccdensity/cache.c

src/bin/ccdensity/ccdensity.c

src/bin/ccdensity/deanti.c

src/bin/ccdensity/deanti_ROHF.c

src/bin/ccdensity/deanti_UHF.c

src/bin/ccdensity/dipole.c

src/bin/ccdensity/dump_ROHF.c

src/bin/ccdensity/dump_UHF.c

src/bin/ccdensity/energy.c

src/bin/ccdensity/fold.c

src/bin/ccdensity/fold_ROHF.c

src/bin/ccdensity/fold_UHF.c

src/bin/ccdensity/get_moinfo.c

src/bin/ccdensity/get_params.c

src/bin/ccdensity/globals.h

src/bin/ccdensity/idx_error.c

src/bin/ccdensity/lag.c

src/bin/ccdensity/onepdm.c

src/bin/ccdensity/relax_D.c

src/bin/ccdensity/sortone.c

src/bin/ccdensity/sortone_ROHF.c

src/bin/ccdensity/sortone_UHF.c

src/bin/ccdensity/twopdm.c

src/bin/ccenergy/BT2.c

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src/bin/ccenergy/Fae.c

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src/bin/ccenergy/MOInfo.h

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src/bin/ccenergy/Wmbej.c

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src/bin/ccenergy/Z.c

src/bin/ccenergy/ZT2.c

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src/bin/ccenergy/diis_RHF.c

src/bin/ccenergy/energy.c

src/bin/ccenergy/get_moinfo.c

src/bin/ccenergy/get_params.c

src/bin/ccenergy/lmp2.c

src/bin/ccenergy/local.c

src/bin/ccenergy/rotate.c

src/bin/ccenergy/sort_amps.c

src/bin/ccenergy/spinad_amps.c

src/bin/ccenergy/t1.c

src/bin/ccenergy/t2.c

src/bin/cceom/MOInfo.h

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src/bin/cceom/Params.h

src/bin/cceom/WabefDD.c

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src/bin/cceom/WmnieSD.c

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src/bin/cceom/amp_write.c

src/bin/cceom/cceom.c

src/bin/cceom/check_sum.c

src/bin/cceom/diag.c

src/bin/cceom/diagSS.c

src/bin/cceom/form_diagonal.c

src/bin/cceom/get_eom_params.c

src/bin/cceom/get_moinfo.c

src/bin/cceom/get_params.c

src/bin/cceom/globals.h

src/bin/cceom/hbar_extra.c

src/bin/cceom/hbar_norms.c

src/bin/cceom/local.c

src/bin/cceom/local_guess.c

src/bin/cceom/norm.c

src/bin/cceom/precondition.c

src/bin/cceom/restart.c

src/bin/cceom/rzero.c

src/bin/cceom/schmidt_add.c

src/bin/cceom/sigmaDD.c

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src/bin/cceom/write_Rs.c

src/bin/cchbar/F.c

src/bin/cchbar/Makefile.in

src/bin/cchbar/Params.h

src/bin/cchbar/Wabei.c

src/bin/cchbar/Wamef.c

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src/bin/cchbar/Wmnie.c

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src/bin/cchbar/get_moinfo.c

src/bin/cchbar/get_params.c

src/bin/cchbar/purge.c

src/bin/cchbar/sort_amps.c

src/bin/cchbar/tau.c

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src/bin/cclambda/DL2.c

src/bin/cclambda/FaeL2.c

src/bin/cclambda/FmiL2.c

src/bin/cclambda/G.c

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src/bin/cclambda/L1FL2.c

src/bin/cclambda/L2.c

src/bin/cclambda/Lmag.c

src/bin/cclambda/Lnorm.c

src/bin/cclambda/Local.h

src/bin/cclambda/Lsave.c

src/bin/cclambda/MOInfo.h

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src/bin/cclambda/Params.h

src/bin/cclambda/WabeiL1.c

src/bin/cclambda/WefabL2.c

src/bin/cclambda/WejabL2.c

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src/bin/cclambda/WmbejL2.c

src/bin/cclambda/cclambda.c

src/bin/cclambda/check_ortho.c

src/bin/cclambda/check_sum.c

src/bin/cclambda/converged.c

src/bin/cclambda/denom.c

src/bin/cclambda/diis.c

src/bin/cclambda/dijabL2.c

src/bin/cclambda/get_moinfo.c

src/bin/cclambda/get_params.c

src/bin/cclambda/globals.h

src/bin/cclambda/init_amps.c

src/bin/cclambda/local.c

src/bin/cclambda/overlap.c

src/bin/cclambda/overlap_LAMPS.c

src/bin/cclambda/pseudoenergy.c

src/bin/cclambda/sort_amps.c

src/bin/ccresponse/LCX.c

src/bin/ccresponse/LHX1Y1.c

src/bin/ccresponse/LHX1Y2.c

src/bin/ccresponse/Local.h

src/bin/ccresponse/MOInfo.h

src/bin/ccresponse/Makefile.in

src/bin/ccresponse/Params.h

src/bin/ccresponse/X1.c

src/bin/ccresponse/X2.c

src/bin/ccresponse/ccresponse.c

src/bin/ccresponse/compute_X.c

src/bin/ccresponse/denom.c

src/bin/ccresponse/diis.c

src/bin/ccresponse/get_moinfo.c

src/bin/ccresponse/get_params.c

src/bin/ccresponse/hbar_extra.c

src/bin/ccresponse/init_X.c

src/bin/ccresponse/local.c

src/bin/ccresponse/pseudopolar.c

src/bin/ccresponse/sort_X.c

src/bin/ccresponse/sort_lamps.c

src/bin/ccsort/MOInfo.h

src/bin/ccsort/Makefile.in

src/bin/ccsort/Params.h

src/bin/ccsort/b_sort.c

src/bin/ccsort/c_sort.c

src/bin/ccsort/ccsort.c

src/bin/ccsort/classify.c

src/bin/ccsort/d_sort.c

src/bin/ccsort/d_spinad.c

src/bin/ccsort/distribute.c

src/bin/ccsort/e_sort.c

src/bin/ccsort/fock.c

src/bin/ccsort/get_moinfo.c

src/bin/ccsort/get_params.c

src/bin/ccsort/globals.h

src/bin/ccsort/gprgid.c

src/bin/ccsort/integrals.tex

src/bin/ccsort/sort_oei.c

src/bin/ccsort/sort_tei.c

src/bin/cctriples/ET_RHF.c

src/bin/cctriples/ET_RHF_allijk.c

src/bin/cctriples/ET_UHF_AAA.c

src/bin/cctriples/ET_UHF_AAB.c

src/bin/cctriples/ET_UHF_ABB.c

src/bin/cctriples/ET_UHF_BBB.c

src/bin/cctriples/Makefile.in

src/bin/cctriples/Params.h

src/bin/cctriples/get_moinfo.c

src/bin/cctriples/triples.c

src/bin/cints/Default_Deriv1/deriv1.c

src/bin/cints/Default_Deriv1/oe_deriv1.c

src/bin/cints/Default_Deriv1/te_deriv1_scf_thread_symm.c

src/bin/cints/Default_Deriv2/deriv2.c

src/bin/cints/Default_Deriv2/oe_deriv2.c

src/bin/cints/Default_Ints/oe_ints.c

src/bin/cints/Default_Ints/oe_osrr.h

src/bin/cints/Default_Ints/te_ints.c

src/bin/cints/Documentation/commandline.html

src/bin/cints/Documentation/description.html

src/bin/cints/Makefile.in

src/bin/cints/OEProp_Ints/angmom_ints.c

src/bin/cints/OEProp_Ints/moment_ints.c

src/bin/cints/Tools/compute_scf_opdm.c

src/bin/cints/Tools/gto.c

src/bin/cints/Tools/moinfo.c

src/bin/cints/Tools/quartet_permutations.h

src/bin/cints/Tools/small_fns.c

src/bin/cints/Tools/small_fns.h

src/bin/cints/Tools/symm.c

src/bin/cints/Tools/taylor_fm_eval.c

src/bin/cints/Tools/taylor_fm_eval.h

src/bin/cints/data_structs.h

src/bin/cints/defines.h

src/bin/cints/global.h

src/bin/cints/init_globals.c

src/bin/cints/main.c

src/bin/cints/parsing.c

src/bin/cis/Z.c

src/bin/cis/mp2.c

src/bin/clag/clag.c

src/bin/cphf/Makefile.in

src/bin/cphf/build_dipder.c

src/bin/cphf/build_hessian.c

src/bin/cphf/cphf.c

src/bin/cphf/cphf_F.c

src/bin/cphf/cphf_X.c

src/bin/cphf/globals.h

src/bin/cphf/setup.c

src/bin/cphf/vibration.c

src/bin/cscf/Makefile.in

src/bin/cscf/cleanup.c

src/bin/cscf/common.h

src/bin/cscf/cscf.1

src/bin/cscf/cscf.c

src/bin/cscf/diis.c

src/bin/cscf/dmat.c

src/bin/cscf/dmat_2.c

src/bin/cscf/dmatuhf.c

src/bin/cscf/ecalc.c

src/bin/cscf/errchk.c

src/bin/cscf/findit.c

src/bin/cscf/findit_uhf.c

src/bin/cscf/form_vec.c

src/bin/cscf/formg2.c

src/bin/cscf/formg_direct.c

src/bin/cscf/formgc.c

src/bin/cscf/formgo.c

src/bin/cscf/gprgid.c

src/bin/cscf/guess.c

src/bin/cscf/init_scf.c

src/bin/cscf/init_uhf.c

src/bin/cscf/occ_fun.c

src/bin/cscf/packit_c.c

src/bin/cscf/packit_o.c

src/bin/cscf/phases.c

src/bin/cscf/rdone.c

src/bin/cscf/rdtwo.c

src/bin/cscf/rotate_vector.c

src/bin/cscf/scf_input.c

src/bin/cscf/scf_iter.c

src/bin/cscf/scf_iter_2.c

src/bin/cscf/schmit.c

src/bin/cscf/schmit_uhf.c

src/bin/cscf/sdot.c

src/bin/cscf/shalf.c

src/bin/cscf/uhf_iter.c

src/bin/dboc/Makefile.in

src/bin/dboc/dboc.1

src/bin/dboc/dboc.cc

src/bin/dboc/defines.h

src/bin/dboc/float.h

src/bin/dboc/geom.cc

src/bin/dboc/linalg.cc

src/bin/dboc/linalg.h

src/bin/dboc/mo_overlap.cc

src/bin/dboc/mo_overlap.h

src/bin/dboc/moinfo.h

src/bin/dboc/molecule.h

src/bin/dboc/overlap.cc

src/bin/dboc/params.h

src/bin/dboc/print.cc

src/bin/dboc/rccsd.cc

src/bin/dboc/rci.cc

src/bin/dboc/rhf.cc

src/bin/dboc/roci.cc

src/bin/dboc/rohf.cc

src/bin/dboc/uhf.cc

src/bin/detcas/Makefile.in

src/bin/detcas/calcinfo.h

src/bin/detcas/cleanup.c

src/bin/detcas/detcas.1

src/bin/detcas/detcas.cc

src/bin/detcas/diis.c

src/bin/detcas/f_act.c

src/bin/detcas/get_mo_info.c

src/bin/detcas/globaldefs.h

src/bin/detcas/hessian.c

src/bin/detcas/indpairs.cc

src/bin/detcas/indpairs.h

src/bin/detcas/ints.c

src/bin/detcas/params.c

src/bin/detcas/params.h

src/bin/detcas/read_lag.c

src/bin/detcas/ref_orbs.c

src/bin/detcas/step.c

src/bin/detcas/thetas.c

src/bin/detcasman/detcasman.c

src/bin/detci/calc_d.c

src/bin/detci/civect.cc

src/bin/detci/civect.h

src/bin/detci/datafiles/h2o.dz.input

src/bin/detci/datafiles/timings

src/bin/detci/detci.1

src/bin/detci/detci.cc

src/bin/detci/genci.h

src/bin/detci/gencic.c

src/bin/detci/get_mo_info.c

src/bin/detci/ints.c

src/bin/detci/mitrush_iter.cc

src/bin/detci/mpn.cc

src/bin/detci/olsengraph.cc

src/bin/detci/opdm.cc

src/bin/detci/params.cc

src/bin/detci/sem.cc

src/bin/detci/set_ciblks.c

src/bin/detci/sigma.cc

src/bin/detci/structs.h

src/bin/detci/tpdm.cc

src/bin/extrema/Coord_Base/coord_base.cc

src/bin/extrema/extrema.h

src/bin/geom/geom.c

src/bin/input/Makefile.in

src/bin/input/functions.c

src/bin/input/global.h

src/bin/input/input.1

src/bin/input/input.c

src/bin/input/io.c

src/bin/input/oldcalc.c

src/bin/input/parsing.c

src/bin/input/projection.c

src/bin/input/read_basis.c

src/bin/input/read_chkpt.c

src/bin/input/write_scf_to_chkpt.c

src/bin/input/write_to_chkpt.c

src/bin/localize/local.c

src/bin/mp2/Makefile.in

src/bin/mp2/cache.c

src/bin/mp2/energy.c

src/bin/mp2/get_moinfo.c

src/bin/mp2/get_params.c

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src/bin/mp2/moinfo.h

src/bin/mp2/mp2.1

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src/bin/mp2/opdm.c

src/bin/mp2/params.h

src/bin/mp2r12/gprgid.c

src/bin/mp2r12/mp2r12_energy.c

src/bin/mvo/MOInfo.h

src/bin/mvo/Makefile.in

src/bin/mvo/get_canonical.c

src/bin/mvo/mvo.c

src/bin/mvo/params.h

src/bin/oeprop/Makefile.in

src/bin/oeprop/globals.h

src/bin/oeprop/grid_unitvec.c

src/bin/oeprop/includes.h

src/bin/oeprop/main.c

src/bin/oeprop/parsing.c

src/bin/oeprop/prototypes.h

src/bin/oeprop/read_density.c

src/bin/optking/Makefile.in

src/bin/optking/bend.h

src/bin/optking/cartesians.cc

src/bin/optking/cartesians.h

src/bin/optking/compute_G.cc

src/bin/optking/compute_H.cc

src/bin/optking/compute_q.cc

src/bin/optking/delocalize.cc

src/bin/optking/energy_save.cc

src/bin/optking/freq_grad.cc

src/bin/optking/get_optinfo.c

src/bin/optking/get_syminfo.cc

src/bin/optking/grad_energy.cc

src/bin/optking/grad_save.cc

src/bin/optking/internals.cc

src/bin/optking/lin_bend.h

src/bin/optking/make_disp.cc

src/bin/optking/new_geom.cc

src/bin/optking/opt.cc

src/bin/optking/opt.h

src/bin/optking/opt_step.cc

src/bin/optking/optking.1

src/bin/optking/out_of_plane.h

src/bin/optking/print_zmat.cc

src/bin/optking/stretch.h

src/bin/optking/torsion.h

src/bin/optking/zmat_to_intco.c

src/bin/psi3/Makefile.in

src/bin/psi3/psi3.1

src/bin/psi3/psi3.c

src/bin/psi3/runcmd.c

src/bin/transqt/Makefile.in

src/bin/transqt/Params.h

src/bin/transqt/backsort.c

src/bin/transqt/cleanup.c

src/bin/transqt/gprgid.c

src/bin/transqt/transqt.c

src/bin/transqt/yoshimine.c

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src/lib/MakeRules.in

src/lib/MakeVars.in

src/lib/Makefile.in

src/lib/libbasis/Makefile.in

src/lib/libbasis/basisset.cc

src/lib/libbasis/basisset.h

src/lib/libbasis/overlap.cc

src/lib/libbasis/shell.h

src/lib/libchkpt/Makefile.in

src/lib/libchkpt/am2canon_shell_order.c

src/lib/libchkpt/atom_dummy.c

src/lib/libchkpt/atom_pos.c

src/lib/libchkpt/cartrep.c

src/lib/libchkpt/ccvecs.c

src/lib/libchkpt/chkpt.h

src/lib/libchkpt/close.c

src/lib/libchkpt/clsdpi.c

src/lib/libchkpt/contr.c

src/lib/libchkpt/contr_full.c

src/lib/libchkpt/disp.c

src/lib/libchkpt/ecorr.c

src/lib/libchkpt/efzc.c

src/lib/libchkpt/enuc.c

src/lib/libchkpt/eref.c

src/lib/libchkpt/escf.c

src/lib/libchkpt/etot.c

src/lib/libchkpt/evals.c

src/lib/libchkpt/exps.c

src/lib/libchkpt/felement.c

src/lib/libchkpt/fgeom.c

src/lib/libchkpt/frzcpi.c

src/lib/libchkpt/frzvpi.c

src/lib/libchkpt/grad.c

src/lib/libchkpt/ict.c

src/lib/libchkpt/iopen.c

src/lib/libchkpt/irr_labs.c

src/lib/libchkpt/label.c

src/lib/libchkpt/lagr.c

src/lib/libchkpt/max_am.c

src/lib/libchkpt/nallatom.c

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src/lib/libchkpt/ncalcs.c

src/lib/libchkpt/nfzc.c

src/lib/libchkpt/nfzv.c

src/lib/libchkpt/nirreps.c

src/lib/libchkpt/nmo.c

src/lib/libchkpt/nprim.c

src/lib/libchkpt/nshell.c

src/lib/libchkpt/nso.c

src/lib/libchkpt/nsymhf.c

src/lib/libchkpt/num_unique_atom.c

src/lib/libchkpt/num_unique_shell.c

src/lib/libchkpt/openpi.c

src/lib/libchkpt/orbspi.c

src/lib/libchkpt/phase_check.c

src/lib/libchkpt/ref.c

src/lib/libchkpt/rottype.c

src/lib/libchkpt/rref.c

src/lib/libchkpt/scf.c

src/lib/libchkpt/shell_transm.c

src/lib/libchkpt/shells_per_am.c

src/lib/libchkpt/sloc.c

src/lib/libchkpt/sloc_new.c

src/lib/libchkpt/snuc.c

src/lib/libchkpt/snumg.c

src/lib/libchkpt/sopi.c

src/lib/libchkpt/sprim.c

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src/lib/libchkpt/sym_label.c

src/lib/libchkpt/symoper.c

src/lib/libchkpt/ua2a.c

src/lib/libchkpt/us2s.c

src/lib/libchkpt/usotao.c

src/lib/libchkpt/usotbf.c

src/lib/libchkpt/zmat.c

src/lib/libchkpt/zvals.c

src/lib/libciomr/Makefile.in

src/lib/libciomr/add_arr.c

src/lib/libciomr/add_mat.c

src/lib/libciomr/block_alloc.c

src/lib/libciomr/common.h

src/lib/libciomr/dot.c

src/lib/libciomr/eigout.c

src/lib/libciomr/eigsort.c

src/lib/libciomr/eivout.c

src/lib/libciomr/errors.c

src/lib/libciomr/ffile.c

src/lib/libciomr/flin.c

src/lib/libciomr/fndcor.c

src/lib/libciomr/get_file_info.c

src/lib/libciomr/get_param.c

src/lib/libciomr/i2sec.c

src/lib/libciomr/includes.h

src/lib/libciomr/init_array.c

src/lib/libciomr/init_matrix.c

src/lib/libciomr/init_ptrs.c

src/lib/libciomr/int_pac.c

src/lib/libciomr/io_getline.c

src/lib/libciomr/io_locate.c

src/lib/libciomr/ioopen.c

src/lib/libciomr/libciomr.h

src/lib/libciomr/lubksb.c

src/lib/libciomr/ludcmp.c

src/lib/libciomr/mmult.c

src/lib/libciomr/mtest.c

src/lib/libciomr/mxmb.c

src/lib/libciomr/mxmbol.c

src/lib/libciomr/old_inp.c

src/lib/libciomr/pointers.h

src/lib/libciomr/print_array.c

src/lib/libciomr/print_mat.c

src/lib/libciomr/psi_start.c

src/lib/libciomr/r_async.c

src/lib/libciomr/ram.c

src/lib/libciomr/rclose.c

src/lib/libciomr/resource.c

src/lib/libciomr/rfile.c

src/lib/libciomr/rgetsa.c

src/lib/libciomr/rread.c

src/lib/libciomr/rsetsa.c

src/lib/libciomr/rsp.c

src/lib/libciomr/rwrit.c

src/lib/libciomr/s_async.c

src/lib/libciomr/sec2i.c

src/lib/libciomr/sequential.c

src/lib/libciomr/sortc.c

src/lib/libciomr/sorto.c

src/lib/libciomr/sq_rsp.c

src/lib/libciomr/sq_to_tri.c

src/lib/libciomr/sread.c

src/lib/libciomr/srew.c

src/lib/libciomr/structs.h

src/lib/libciomr/swrit.c

src/lib/libciomr/tqli.c

src/lib/libciomr/tred2.c

src/lib/libciomr/tri_to_sq.c

src/lib/libciomr/tstart.c

src/lib/libciomr/types.h

src/lib/libciomr/wreadw.c

src/lib/libciomr/wwritw.c

src/lib/libciomr/zero.c

src/lib/libderiv/MakeVars.in

src/lib/libderiv/Makefile.in

src/lib/libderiv/Makefile.libderiv

src/lib/libdpd/Makefile.in

src/lib/libdpd/block_matrix.c

src/lib/libdpd/buf4_axpy.c

src/lib/libdpd/buf4_close.c

src/lib/libdpd/buf4_copy.c

src/lib/libdpd/buf4_init.c

src/lib/libdpd/buf4_mat_irrep_rd.c

src/lib/libdpd/buf4_mat_irrep_rd_block.c

src/lib/libdpd/buf4_mat_irrep_row_rd.c

src/lib/libdpd/buf4_mat_irrep_row_wrt.c

src/lib/libdpd/buf4_mat_irrep_wrt.c

src/lib/libdpd/buf4_mat_irrep_wrt_block.c

src/lib/libdpd/buf4_scm.c

src/lib/libdpd/buf4_scmcopy.c

src/lib/libdpd/buf4_sort.c

src/lib/libdpd/buf4_sort_axpy.c

src/lib/libdpd/buf4_sort_ooc.c

src/lib/libdpd/buf4_symm2.c

src/lib/libdpd/close.c

src/lib/libdpd/contract222.c

src/lib/libdpd/contract244.c

src/lib/libdpd/contract424.c

src/lib/libdpd/contract442.c

src/lib/libdpd/contract444.c

src/lib/libdpd/dot14.c

src/lib/libdpd/dot23.c

src/lib/libdpd/dot24.c

src/lib/libdpd/dpd.h

src/lib/libdpd/error.c

src/lib/libdpd/file2_axpy.c

src/lib/libdpd/file2_cache.c

src/lib/libdpd/file2_init.c

src/lib/libdpd/file4_cache.c

src/lib/libdpd/file4_init.c

src/lib/libdpd/file4_init_nocache.c

src/lib/libdpd/file4_mat_irrep_rd.c

src/lib/libdpd/file4_mat_irrep_rd_block.c

src/lib/libdpd/file4_mat_irrep_row_rd.c

src/lib/libdpd/file4_mat_irrep_row_wrt.c

src/lib/libdpd/file4_mat_irrep_wrt_block.c

src/lib/libdpd/init.c

src/lib/libdpd/memfree.c

src/lib/libint/MakeVars.in

src/lib/libint/Makefile.in

src/lib/libint/Makefile.libint

src/lib/libint/build_libint.c

src/lib/libint/build_libint.h

src/lib/libint/emit_hrr_build.c

src/lib/libint/emit_hrr_build_macro.c

src/lib/libint/emit_order.c

src/lib/libint/emit_vrr_build.c

src/lib/libint/emit_vrr_build_macro.c

src/lib/libint/vrr_build.c

src/lib/libipv1/Makefile.in

src/lib/libipv1/ip_alloc.c

src/lib/libipv1/ip_alloc.gbl

src/lib/libipv1/ip_alloc.lcl

src/lib/libipv1/ip_cwk.c

src/lib/libipv1/ip_cwk.gbl

src/lib/libipv1/ip_cwk.lcl

src/lib/libipv1/ip_data.c

src/lib/libipv1/ip_data.gbl

src/lib/libipv1/ip_data.lcl

src/lib/libipv1/ip_error.c

src/lib/libipv1/ip_error.gbl

src/lib/libipv1/ip_error.lcl

src/lib/libipv1/ip_karray.c

src/lib/libipv1/ip_karray.gbl

src/lib/libipv1/ip_karray.lcl

src/lib/libipv1/ip_print.c

src/lib/libipv1/ip_print.gbl

src/lib/libipv1/ip_print.lcl

src/lib/libipv1/ip_read.c

src/lib/libipv1/ip_read.gbl

src/lib/libipv1/ip_read.lcl

src/lib/libipv1/scan.gbl

src/lib/libipv1/scan.l

src/lib/libipv1/scan.lcl

src/lib/libipv1/y.tab.gbl

src/lib/libipv1/y.tab.lcl

src/lib/libiwl/Makefile.in

src/lib/libpsio/Makefile.in

src/lib/libpsio/close.c

src/lib/libpsio/done.c

src/lib/libpsio/error.c

src/lib/libpsio/get_address.c

src/lib/libpsio/get_global_address.c

src/lib/libpsio/init.c

src/lib/libpsio/libpsio.html

src/lib/libpsio/open.c

src/lib/libpsio/psio.h

src/lib/libpsio/read.c

src/lib/libpsio/rw.c

src/lib/libpsio/tocclean.c

src/lib/libpsio/tocdel.c

src/lib/libpsio/toclen.c

src/lib/libpsio/tocread.c

src/lib/libpsio/tocscan.c

src/lib/libpsio/tocwrite.c

src/lib/libpsio/write.c

src/lib/libqt/Makefile.in

src/lib/libqt/lapack_intfc.c

src/lib/libqt/qt.h

src/lib/libqt/ras_set.c

src/lib/libqt/timer.c

src/lib/libr12/MakeVars.in

src/lib/libr12/Makefile.in

src/lib/libr12/Makefile.libr12

src/lib/libr12/build_libr12.c

src/lib/libr12/emit_grt_order.c

src/lib/libr12/emit_hrr_t_build.c

src/lib/libr12/emit_vrr_r_build.c

src/lib/libr12/emit_vrr_t1_build.c

src/lib/libr12/emit_vrr_t2_build.c

src/lib/libr12/r_vrr_build.c

src/lib/libr12/t1_vrr_build.c

src/lib/libr12/t2_vrr_build.c

src/util/MakeRules.in

src/util/MakeVars.in

src/util/Makefile.in

src/util/psi2molden/Makefile.in

src/util/tocprint/Makefile.in

src/util/tocprint/cc2unit.c

src/util/tocprint/tocprint.c

tests/INDEX

tests/MakeVars.in

tests/Makefile.in

tests/casscf-sp/input.dat

tests/casscf-sp/output.ref

tests/cc1/file11.ref

tests/cc1/output.ref

tests/cc10/input.dat

tests/cc11/input.dat

tests/cc12/output.ref

tests/cc15/input.dat

tests/cc16/input.dat

tests/cc17/output.ref

tests/cc18/output.ref

tests/cc19/input.dat

tests/cc19/output.ref

tests/cc2/file11.ref

tests/cc2/output.ref

tests/cc3/file11.ref

tests/cc3/input.dat

tests/cc3/output.ref

tests/cc5/input.dat

tests/cc9/input.dat

tests/cisd-opt-numer/file11.ref

tests/cisd-opt-numer/input.dat

tests/cisd-opt-numer/output.ref

tests/driver.test.pl

tests/extrema-zmat/file11.ref

tests/extrema-zmat/output.ref

tests/mp2-opt-numer/file11.ref

tests/mp2-opt-numer/output.ref

tests/psitest.pl

tests/scf-opt-numer/file11.ref

tests/scf-opt-numer/input.dat

tests/scf-opt-numer/output.ref

tests/scf-opt/file11.ref

tests/scf-opt/input.dat

tests/scf-opt/output.ref

tests/scf-opt10/file11.ref

tests/scf-opt10/input.dat

tests/scf-opt10/output.ref

tests/scf-opt11/file11.ref

tests/scf-opt11/input.dat

tests/scf-opt11/output.ref

tests/scf-opt2/file11.ref

tests/scf-opt2/input.dat

tests/scf-opt2/output.ref

tests/scf-opt3/file11.ref

tests/scf-opt3/input.dat

tests/scf-opt3/output.ref

tests/scf-opt4/file11.ref

tests/scf-opt4/input.dat

tests/scf-opt4/output.ref

tests/scf-opt5/file11.ref

tests/scf-opt5/input.dat

tests/scf-opt5/output.ref

tests/scf-opt6/file11.ref

tests/scf-opt6/input.dat

tests/scf-opt6/output.ref

tests/scf-opt7/file11.ref

tests/scf-opt7/input.dat

tests/scf-opt7/output.ref

tests/scf-opt9/file11.ref

tests/scf-opt9/input.dat

tests/scf-opt9/output.ref

tests/scf-polar/input.dat

Show diffs side-by-side

added added

removed removed

tests/scf-opt/file11.ref

1

1

6-31G** SCF H2O Optimization SCF FIRST

2

2

3 -76.0172965718

3

8.0000000000 0.0000000000 0.0000000000 -0.1315101651

3

8.0000000000 -0.0000000000 -0.0000000000 -0.1315101651

4

4

1.0000000000 0.0000000000 1.4799409967 1.0435808775

5

5

1.0000000000 0.0000000000 -1.4799409967 1.0435808775

6

0.0000000000 0.0000000000 -0.0699176543

7

0.0000000000 0.0417341586 0.0349588272

8

0.0000000000 -0.0417341586 0.0349588272

6

0.0000000000 0.0000000000 -0.0699176542

7

0.0000000000 0.0417341585 0.0349588271

8

0.0000000000 -0.0417341585 0.0349588271

9

9

6-31G** SCF H2O Optimization SCF FIRST

10

3 -76.0234750017

10

3 -76.0234750018

11

11

8.0000000000 0.0000000000 0.0000000000 -0.1222529019

12

1.0000000000 0.0000000000 1.3998179435 0.9701211352

13

1.0000000000 0.0000000000 -1.3998179435 0.9701211352

12

1.0000000000 0.0000000000 1.3998179437 0.9701211352

13

1.0000000000 0.0000000000 -1.3998179437 0.9701211352

14

14

0.0000000000 0.0000000000 0.0006731532

15

0.0000000000 -0.0063257827 -0.0003365766

16

0.0000000000 0.0063257827 -0.0003365766

15

0.0000000000 -0.0063257826 -0.0003365766

16

0.0000000000 0.0063257826 -0.0003365766

17

17

6-31G** SCF H2O Optimization SCF FIRST

18

18

3 -76.0236125142

19

19

8.0000000000 0.0000000000 0.0000000000 -0.1198922360

20

1.0000000000 0.0000000000 1.4258975537 0.9513883943

21

1.0000000000 0.0000000000 -1.4258975537 0.9513883943

22

0.0000000000 0.0000000000 -0.0005361292

23

0.0000000000 0.0010035622 0.0002680646

24

0.0000000000 -0.0010035622 0.0002680646

20

1.0000000000 0.0000000000 1.4258975536 0.9513883945

21

1.0000000000 0.0000000000 -1.4258975536 0.9513883945

22

0.0000000000 0.0000000000 -0.0005361295

23

0.0000000000 0.0010035624 0.0002680648

24

0.0000000000 -0.0010035624 0.0002680648

25

25

6-31G** SCF H2O Optimization SCF FIRST

26

26

3 -76.0236150135

27

27

8.0000000000 0.0000000000 0.0000000000 -0.1200516307

28

1.0000000000 0.0000000000 1.4230296275 0.9526532496

29

1.0000000000 0.0000000000 -1.4230296275 0.9526532496

30

0.0000000000 0.0000000000 0.0000726259

31

0.0000000000 -0.0000172247 -0.0000363129

32

0.0000000000 0.0000172247 -0.0000363129

28

1.0000000000 0.0000000000 1.4230296273 0.9526532495

29

1.0000000000 0.0000000000 -1.4230296273 0.9526532495

30

0.0000000000 0.0000000000 0.0000726261

31

0.0000000000 -0.0000172248 -0.0000363130

32

0.0000000000 0.0000172248 -0.0000363130

33

33

6-31G** SCF H2O Optimization SCF FIRST

34

34

3 -76.0236150192

35

35

8.0000000000 0.0000000000 0.0000000000 -0.1200756364

36

1.0000000000 0.0000000000 1.4229632007 0.9528437433

37

1.0000000000 0.0000000000 -1.4229632007 0.9528437433

38

0.0000000000 0.0000000000 -0.0000100782

36

1.0000000000 0.0000000000 1.4229632006 0.9528437434

37

1.0000000000 0.0000000000 -1.4229632006 0.9528437434

38

0.0000000000 0.0000000000 -0.0000100783

39

39

0.0000000000 0.0000025108 0.0000050391

40

40

0.0000000000 -0.0000025108 0.0000050391

41

41

6-31G** SCF H2O Optimization SCF FIRST

42

42

3 -76.0236150193

43

43

8.0000000000 0.0000000000 0.0000000000 -0.1200727522

44

1.0000000000 0.0000000000 1.4229708877 0.9528208559

45

1.0000000000 0.0000000000 -1.4229708877 0.9528208559

44

1.0000000000 0.0000000000 1.4229708877 0.9528208558

45

1.0000000000 0.0000000000 -1.4229708877 0.9528208558

46

46

0.0000000000 0.0000000000 -0.0000000003

47

0.0000000000 0.0000000003 0.0000000001

48

0.0000000000 -0.0000000003 0.0000000001

49

6-31G** SCF H2O Optimization SCF FIRST

50

3 -76.0236150193

51

8.0000000000 0.0000000000 0.0000000000 -0.1200727522

52

1.0000000000 0.0000000000 1.4229708869 0.9528208561

53

1.0000000000 0.0000000000 -1.4229708869 0.9528208561

54

0.0000000000 0.0000000000 0.0000000000

55

0.0000000000 -0.0000000000 -0.0000000000

56

0.0000000000 0.0000000000 -0.0000000000

47

0.0000000000 0.0000000004 0.0000000001

48

0.0000000000 -0.0000000004 0.0000000001

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