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Committer: Bazaar Package Importer
Author(s): Michael Banck, Michael Banck, Daniel Leidert
Date: 2009-02-23 00:12:02 UTC
mfrom: (1.1.2 upstream)
Revision ID: james.westby@ubuntu.com-20090223001202-rutldoy3dimfpesc

Tags: 3.4.0-1

* New upstream release.

[ Michael Banck ]
* debian/patches/01_DESTDIR.dpatch: Refreshed.
* debian/patches/02_FHS.dpatch: Removed, applied upstream.
* debian/patches/03_debian_docdir: Likewise.
* debian/patches/04_man.dpatch: Likewise.
* debian/patches/06_466828_fix_gcc_43_ftbfs.dpatch: Likewise.
* debian/patches/07_464867_move_executables: Fixed and refreshed.
* debian/patches/00list: Adjusted.
* debian/control: Improved description.
* debian/patches-held: Removed.
* debian/rules (install/psi3): Do not ship the ruby bindings for now.

[ Daniel Leidert ]
* debian/rules: Fix txtdir via DEB_MAKE_INSTALL_TARGET.
* debian/patches/01_DESTDIR.dpatch: Refreshed.

files added:
doc/doxygen

doc/doxygen/Makefile.in

doc/doxygen/doxygen.cfg.in

doc/installation/html.sty

doc/progman/html.sty

doc/progman/psi_module.tex

doc/userman/html.sty

doc/userman/old-running.tex

lib/ruby

lib/ruby/Makefile.in

lib/ruby/ccdensity.rb

lib/ruby/ccenergy.rb

lib/ruby/cceom.rb

lib/ruby/cchbar.rb

lib/ruby/cclambda.rb

lib/ruby/ccsort.rb

lib/ruby/cctriples.rb

lib/ruby/chkpt.rb

lib/ruby/cints.rb

lib/ruby/clean.rb

lib/ruby/color.rb

lib/ruby/cphf.rb

lib/ruby/deriv.rb

lib/ruby/deriv2.rb

lib/ruby/detci.rb

lib/ruby/frequencies.rb

lib/ruby/input.rb

lib/ruby/mp2.rb

lib/ruby/oeprop.rb

lib/ruby/optking.rb

lib/ruby/pes.rb

lib/ruby/propint.rb

lib/ruby/psi3.rb

lib/ruby/scf.rb

lib/ruby/symbols.rb

lib/ruby/testcases.rb

lib/ruby/transqt.rb

misc/PsiElementData.nb

misc/export_trunk.pl

src/bin/ccdensity/G.cc

src/bin/ccdensity/G_norm.cc

src/bin/ccdensity/Gabcd.cc

src/bin/ccdensity/Gciab.cc

src/bin/ccdensity/Gibja.cc

src/bin/ccdensity/Gijab.cc

src/bin/ccdensity/Gijab_RHF.cc

src/bin/ccdensity/Gijab_ROHF.cc

src/bin/ccdensity/Gijab_UHF.cc

src/bin/ccdensity/Gijka.cc

src/bin/ccdensity/Gijkl.cc

src/bin/ccdensity/Iab.cc

src/bin/ccdensity/Iai.cc

src/bin/ccdensity/Iia.cc

src/bin/ccdensity/Iij.cc

src/bin/ccdensity/TODO

src/bin/ccdensity/V.cc

src/bin/ccdensity/add_core_ROHF.cc

src/bin/ccdensity/add_core_UHF.cc

src/bin/ccdensity/add_ref.cc

src/bin/ccdensity/add_ref_RHF.cc

src/bin/ccdensity/add_ref_ROHF.cc

src/bin/ccdensity/add_ref_UHF.cc

src/bin/ccdensity/build_A.cc

src/bin/ccdensity/build_A_RHF.cc

src/bin/ccdensity/build_A_ROHF.cc

src/bin/ccdensity/build_A_UHF.cc

src/bin/ccdensity/build_X.cc

src/bin/ccdensity/build_Z.cc

src/bin/ccdensity/build_Z_RHF.cc

src/bin/ccdensity/build_Z_ROHF.cc

src/bin/ccdensity/build_Z_UHF.cc

src/bin/ccdensity/cache.cc

src/bin/ccdensity/ccdensity.cc

src/bin/ccdensity/classify.cc

src/bin/ccdensity/deanti.cc

src/bin/ccdensity/deanti_RHF.cc

src/bin/ccdensity/deanti_ROHF.cc

src/bin/ccdensity/deanti_UHF.cc

src/bin/ccdensity/dipole.cc

src/bin/ccdensity/distribute.cc

src/bin/ccdensity/dump_RHF.cc

src/bin/ccdensity/dump_ROHF.cc

src/bin/ccdensity/dump_UHF.cc

src/bin/ccdensity/energy.cc

src/bin/ccdensity/energy_RHF.cc

src/bin/ccdensity/energy_ROHF.cc

src/bin/ccdensity/energy_UHF.cc

src/bin/ccdensity/file_build.cc

src/bin/ccdensity/fold.cc

src/bin/ccdensity/fold_RHF.cc

src/bin/ccdensity/fold_ROHF.cc

src/bin/ccdensity/fold_UHF.cc

src/bin/ccdensity/get_frozen.cc

src/bin/ccdensity/get_moinfo.cc

src/bin/ccdensity/get_params.cc

src/bin/ccdensity/get_rho_params.cc

src/bin/ccdensity/get_td_params.cc

src/bin/ccdensity/idx_error.cc

src/bin/ccdensity/idx_permute.cc

src/bin/ccdensity/kinetic.cc

src/bin/ccdensity/lag.cc

src/bin/ccdensity/ltdensity.cc

src/bin/ccdensity/ltdensity_intermediates.cc

src/bin/ccdensity/norm.cc

src/bin/ccdensity/onepdm.cc

src/bin/ccdensity/oscillator_strength.cc

src/bin/ccdensity/relax_D.cc

src/bin/ccdensity/relax_I.cc

src/bin/ccdensity/relax_I_RHF.cc

src/bin/ccdensity/relax_I_ROHF.cc

src/bin/ccdensity/relax_I_UHF.cc

src/bin/ccdensity/resort_gamma.cc

src/bin/ccdensity/resort_tei.cc

src/bin/ccdensity/rotational_strength.cc

src/bin/ccdensity/rtdensity.cc

src/bin/ccdensity/setup_LR.cc

src/bin/ccdensity/sortI.cc

src/bin/ccdensity/sortI_RHF.cc

src/bin/ccdensity/sortI_ROHF.cc

src/bin/ccdensity/sortI_UHF.cc

src/bin/ccdensity/sort_ltd_rohf.cc

src/bin/ccdensity/sort_ltd_uhf.cc

src/bin/ccdensity/sort_rtd_rohf.cc

src/bin/ccdensity/sort_rtd_uhf.cc

src/bin/ccdensity/sortone.cc

src/bin/ccdensity/sortone_RHF.cc

src/bin/ccdensity/sortone_ROHF.cc

src/bin/ccdensity/sortone_UHF.cc

src/bin/ccdensity/td_cleanup.cc

src/bin/ccdensity/td_print.cc

src/bin/ccdensity/td_setup.cc

src/bin/ccdensity/tdensity.cc

src/bin/ccdensity/transL.cc

src/bin/ccdensity/transdip.cc

src/bin/ccdensity/transp.cc

src/bin/ccdensity/twopdm.cc

src/bin/ccdensity/x_Gabcd.cc

src/bin/ccdensity/x_Gciab.cc

src/bin/ccdensity/x_Gciab_uhf.cc

src/bin/ccdensity/x_Gibja.cc

src/bin/ccdensity/x_Gibja_uhf.cc

src/bin/ccdensity/x_Gijab.cc

src/bin/ccdensity/x_Gijab_uhf.cc

src/bin/ccdensity/x_Gijka.cc

src/bin/ccdensity/x_Gijka_uhf.cc

src/bin/ccdensity/x_Gijkl.cc

src/bin/ccdensity/x_V.cc

src/bin/ccdensity/x_oe_intermediates.cc

src/bin/ccdensity/x_oe_intermediates_rhf.cc

src/bin/ccdensity/x_onepdm.cc

src/bin/ccdensity/x_onepdm_uhf.cc

src/bin/ccdensity/x_te_intermediates.cc

src/bin/ccdensity/x_te_intermediates_rhf.cc

src/bin/ccdensity/x_xi1.cc

src/bin/ccdensity/x_xi1_connected.cc

src/bin/ccdensity/x_xi1_rhf.cc

src/bin/ccdensity/x_xi1_uhf.cc

src/bin/ccdensity/x_xi2.cc

src/bin/ccdensity/x_xi2_rhf.cc

src/bin/ccdensity/x_xi2_uhf.cc

src/bin/ccdensity/x_xi_check.cc

src/bin/ccdensity/x_xi_intermediates.cc

src/bin/ccdensity/zero_pdm.cc

src/bin/ccenergy/AO_contribute.cc

src/bin/ccenergy/BT2.cc

src/bin/ccenergy/BT2_AO.cc

src/bin/ccenergy/CT2.cc

src/bin/ccenergy/DT2.cc

src/bin/ccenergy/ET2.cc

src/bin/ccenergy/FT2.cc

src/bin/ccenergy/FT2_cc2.cc

src/bin/ccenergy/Fae.cc

src/bin/ccenergy/FaetT2.cc

src/bin/ccenergy/Fme.cc

src/bin/ccenergy/Fmi.cc

src/bin/ccenergy/FmitT2.cc

src/bin/ccenergy/Wmbej.cc

src/bin/ccenergy/WmbejT2.cc

src/bin/ccenergy/Wmnij.cc

src/bin/ccenergy/WmnijT2.cc

src/bin/ccenergy/Z.cc

src/bin/ccenergy/ZT2.cc

src/bin/ccenergy/amp_write.cc

src/bin/ccenergy/analyze.cc

src/bin/ccenergy/cache.cc

src/bin/ccenergy/cc2_Wabei.cc

src/bin/ccenergy/cc2_WabeiT2.cc

src/bin/ccenergy/cc2_WabijT2.cc

src/bin/ccenergy/cc2_Wmbij.cc

src/bin/ccenergy/cc2_WmbijT2.cc

src/bin/ccenergy/cc2_Wmnij.cc

src/bin/ccenergy/cc2_faeT2.cc

src/bin/ccenergy/cc2_fmiT2.cc

src/bin/ccenergy/cc2_t2.cc

src/bin/ccenergy/cc3.cc

src/bin/ccenergy/cc3_RHF.cc

src/bin/ccenergy/cc3_UHF.cc

src/bin/ccenergy/cc3_Wabei.cc

src/bin/ccenergy/cc3_Wamef.cc

src/bin/ccenergy/cc3_Wmbij.cc

src/bin/ccenergy/cc3_Wmnie.cc

src/bin/ccenergy/cc3_Wmnij.cc

src/bin/ccenergy/ccenergy.cc

src/bin/ccenergy/converged.cc

src/bin/ccenergy/d1diag.cc

src/bin/ccenergy/denom.cc

src/bin/ccenergy/diagnostic.cc

src/bin/ccenergy/diis.cc

src/bin/ccenergy/diis_RHF.cc

src/bin/ccenergy/diis_ROHF.cc

src/bin/ccenergy/diis_UHF.cc

src/bin/ccenergy/dijabT2.cc

src/bin/ccenergy/energy.cc

src/bin/ccenergy/fock_build.cc

src/bin/ccenergy/get_moinfo.cc

src/bin/ccenergy/get_params.cc

src/bin/ccenergy/halftrans.cc

src/bin/ccenergy/init_amps.cc

src/bin/ccenergy/lmp2.cc

src/bin/ccenergy/local.cc

src/bin/ccenergy/mp2_energy.cc

src/bin/ccenergy/new_d1diag.cc

src/bin/ccenergy/pair_energies.cc

src/bin/ccenergy/priority.cc

src/bin/ccenergy/rotate.cc

src/bin/ccenergy/sort_amps.cc

src/bin/ccenergy/spinad_amps.cc

src/bin/ccenergy/status.cc

src/bin/ccenergy/t1.cc

src/bin/ccenergy/t2.cc

src/bin/ccenergy/tau.cc

src/bin/ccenergy/taut.cc

src/bin/ccenergy/tsave.cc

src/bin/ccenergy/update.cc

src/bin/cceom/FDD.cc

src/bin/cceom/FSD.cc

src/bin/cceom/WabefDD.cc

src/bin/cceom/WabejDS.cc

src/bin/cceom/WamefSD.cc

src/bin/cceom/WbmfeDS.cc

src/bin/cceom/WmaijDS.cc

src/bin/cceom/WmbejDD.cc

src/bin/cceom/WmnefDD.cc

src/bin/cceom/WmnieSD.cc

src/bin/cceom/WmnijDD.cc

src/bin/cceom/WnmjeDS.cc

src/bin/cceom/amp_write.cc

src/bin/cceom/c_clean.cc

src/bin/cceom/cache.cc

src/bin/cceom/cc2_hbar_extra.cc

src/bin/cceom/cc2_sigma.cc

src/bin/cceom/cc3_HC1.cc

src/bin/cceom/cc3_HC1ET1.cc

src/bin/cceom/cceom.cc

src/bin/cceom/check_sum.cc

src/bin/cceom/dgeev_eom.cc

src/bin/cceom/diag.cc

src/bin/cceom/diagSS.cc

src/bin/cceom/follow_root.cc

src/bin/cceom/form_diagonal.cc

src/bin/cceom/get_eom_params.cc

src/bin/cceom/get_moinfo.cc

src/bin/cceom/get_params.cc

src/bin/cceom/hbar_extra.cc

src/bin/cceom/hbar_norms.cc

src/bin/cceom/local.cc

src/bin/cceom/local_guess.cc

src/bin/cceom/norm.cc

src/bin/cceom/norm_HC1.cc

src/bin/cceom/precondition.cc

src/bin/cceom/read_guess.cc

src/bin/cceom/restart.cc

src/bin/cceom/restart_with_root.cc

src/bin/cceom/rzero.cc

src/bin/cceom/schmidt_add.cc

src/bin/cceom/sigmaCC3.cc

src/bin/cceom/sigmaCC3_RHF.cc

src/bin/cceom/sigmaDD.cc

src/bin/cceom/sigmaDS.cc

src/bin/cceom/sigmaSD.cc

src/bin/cceom/sigmaSS.cc

src/bin/cceom/sigma_full.cc

src/bin/cceom/sort_C.cc

src/bin/cceom/sort_amps.cc

src/bin/cceom/write_Rs.cc

src/bin/cchbar/F.cc

src/bin/cchbar/Fai.cc

src/bin/cchbar/HET1_Wabef.cc

src/bin/cchbar/Wabei.cc

src/bin/cchbar/Wabei_AAAA_UHF.cc

src/bin/cchbar/Wabei_ABAB_UHF.cc

src/bin/cchbar/Wabei_BABA_UHF.cc

src/bin/cchbar/Wabei_BBBB_UHF.cc

src/bin/cchbar/Wabei_RHF.cc

src/bin/cchbar/Wabei_RHF_FT2_a.cc

src/bin/cchbar/Wabei_ROHF.cc

src/bin/cchbar/Wabij.cc

src/bin/cchbar/Wamef.cc

src/bin/cchbar/Wmbej.cc

src/bin/cchbar/Wmbij.cc

src/bin/cchbar/Wmnie.cc

src/bin/cchbar/cache.cc

src/bin/cchbar/cc2_Wabei.cc

src/bin/cchbar/cc2_Wmbej.cc

src/bin/cchbar/cc2_Wmbij.cc

src/bin/cchbar/cc2_Zmbej.cc

src/bin/cchbar/cc3_HET1.cc

src/bin/cchbar/cchbar.cc

src/bin/cchbar/get_moinfo.cc

src/bin/cchbar/get_params.cc

src/bin/cchbar/norm_HET1.cc

src/bin/cchbar/purge.cc

src/bin/cchbar/reference.cc

src/bin/cchbar/sort_amps.cc

src/bin/cchbar/status.cc

src/bin/cchbar/tau.cc

src/bin/cchbar/taut.cc

src/bin/cclambda/BL2_AO.cc

src/bin/cclambda/DL2.cc

src/bin/cclambda/FaeL2.cc

src/bin/cclambda/FmiL2.cc

src/bin/cclambda/G.cc

src/bin/cclambda/GL2.cc

src/bin/cclambda/L1.cc

src/bin/cclambda/L1FL2.cc

src/bin/cclambda/L2.cc

src/bin/cclambda/L3_AAA.cc

src/bin/cclambda/L3_AAB.cc

src/bin/cclambda/Lamp_write.cc

src/bin/cclambda/Lmag.cc

src/bin/cclambda/Lnorm.cc

src/bin/cclambda/Lsave.cc

src/bin/cclambda/WabeiL1.cc

src/bin/cclambda/WefabL2.cc

src/bin/cclambda/WejabL2.cc

src/bin/cclambda/WijmbL2.cc

src/bin/cclambda/WijmnL2.cc

src/bin/cclambda/WmbejL2.cc

src/bin/cclambda/c_clean.cc

src/bin/cclambda/cache.cc

src/bin/cclambda/cc2_Gai.cc

src/bin/cclambda/cc2_L1.cc

src/bin/cclambda/cc2_L2.cc

src/bin/cclambda/cc2_faeL2.cc

src/bin/cclambda/cc2_fmiL2.cc

src/bin/cclambda/cc2_hbar_extra.cc

src/bin/cclambda/cc3_l3l1.cc

src/bin/cclambda/cc3_l3l2.cc

src/bin/cclambda/cc3_t3x.cc

src/bin/cclambda/cc3_t3z.cc

src/bin/cclambda/cclambda.cc

src/bin/cclambda/check_ortho.cc

src/bin/cclambda/check_sum.cc

src/bin/cclambda/converged.cc

src/bin/cclambda/denom.cc

src/bin/cclambda/diis.cc

src/bin/cclambda/dijabL2.cc

src/bin/cclambda/get_moinfo.cc

src/bin/cclambda/get_params.cc

src/bin/cclambda/halftrans.cc

src/bin/cclambda/hbar_extra.cc

src/bin/cclambda/init_amps.cc

src/bin/cclambda/local.cc

src/bin/cclambda/ortho_Rs.cc

src/bin/cclambda/overlap.cc

src/bin/cclambda/overlap_LAMPS.cc

src/bin/cclambda/projections.cc

src/bin/cclambda/pseudoenergy.cc

src/bin/cclambda/sort_amps.cc

src/bin/cclambda/spinad_amps.cc

src/bin/cclambda/status.cc

src/bin/cclambda/update.cc

src/bin/ccresponse/HXY.cc

src/bin/ccresponse/LCX.cc

src/bin/ccresponse/LHX1Y1.cc

src/bin/ccresponse/LHX1Y2.cc

src/bin/ccresponse/LHX2Y2.cc

src/bin/ccresponse/X1.cc

src/bin/ccresponse/X2.cc

src/bin/ccresponse/amp_write.cc

src/bin/ccresponse/analyze.cc

src/bin/ccresponse/cache.cc

src/bin/ccresponse/cc2_LHX1Y1.cc

src/bin/ccresponse/cc2_LHX1Y2.cc

src/bin/ccresponse/cc2_X1.cc

src/bin/ccresponse/cc2_X2.cc

src/bin/ccresponse/cc2_hbar_extra.cc

src/bin/ccresponse/cc2_sort_X.cc

src/bin/ccresponse/ccresponse.cc

src/bin/ccresponse/compute_X.cc

src/bin/ccresponse/converged.cc

src/bin/ccresponse/denom.cc

src/bin/ccresponse/diis.cc

src/bin/ccresponse/get_moinfo.cc

src/bin/ccresponse/get_params.cc

src/bin/ccresponse/hbar_extra.cc

src/bin/ccresponse/init_X.cc

src/bin/ccresponse/lambda_residuals.cc

src/bin/ccresponse/linresp.cc

src/bin/ccresponse/local.cc

src/bin/ccresponse/optrot.cc

src/bin/ccresponse/pertbar.cc

src/bin/ccresponse/polar.cc

src/bin/ccresponse/print_X.cc

src/bin/ccresponse/pseudopolar.cc

src/bin/ccresponse/save_X.cc

src/bin/ccresponse/sort_X.cc

src/bin/ccresponse/sort_lamps.cc

src/bin/ccresponse/sort_pert.cc

src/bin/ccresponse/transpert.cc

src/bin/ccresponse/update_X.cc

src/bin/ccsort/b_sort.cc

src/bin/ccsort/build_B_RHF.cc

src/bin/ccsort/build_F_RHF.cc

src/bin/ccsort/build_abcd_packed.cc

src/bin/ccsort/c_sort.cc

src/bin/ccsort/cache.cc

src/bin/ccsort/cc_memcheck.cc

src/bin/ccsort/ccsort.cc

src/bin/ccsort/classify.cc

src/bin/ccsort/cphf_B.cc

src/bin/ccsort/cphf_F.cc

src/bin/ccsort/d_sort.cc

src/bin/ccsort/d_spinad.cc

src/bin/ccsort/denom.cc

src/bin/ccsort/distribute.cc

src/bin/ccsort/domain_print.cc

src/bin/ccsort/e_sort.cc

src/bin/ccsort/e_spinad.cc

src/bin/ccsort/f_sort.cc

src/bin/ccsort/f_spinad.cc

src/bin/ccsort/file_build.cc

src/bin/ccsort/file_build_multipass.cc

src/bin/ccsort/file_build_presort.cc

src/bin/ccsort/fock.cc

src/bin/ccsort/get_moinfo.cc

src/bin/ccsort/get_params.cc

src/bin/ccsort/idx_error.cc

src/bin/ccsort/idx_permute.cc

src/bin/ccsort/idx_permute_multipass.cc

src/bin/ccsort/idx_permute_presort.cc

src/bin/ccsort/local.cc

src/bin/ccsort/local_magnetic.cc

src/bin/ccsort/local_polar.cc

src/bin/ccsort/scf_check.cc

src/bin/ccsort/sort_oei.cc

src/bin/ccsort/sort_pert.cc

src/bin/ccsort/sort_tei.cc

src/bin/ccsort/transpert.cc

src/bin/cctriples/ET_AAA.cc

src/bin/cctriples/ET_AAB.cc

src/bin/cctriples/ET_ABB.cc

src/bin/cctriples/ET_BBB.cc

src/bin/cctriples/ET_RHF.cc

src/bin/cctriples/ET_UHF_AAA.cc

src/bin/cctriples/ET_UHF_AAB.cc

src/bin/cctriples/ET_UHF_ABB.cc

src/bin/cctriples/ET_UHF_BBB.cc

src/bin/cctriples/T3_UHF_AAA.cc

src/bin/cctriples/T3_UHF_AAB.cc

src/bin/cctriples/T3_grad_RHF.cc

src/bin/cctriples/T3_grad_UHF_AAA.cc

src/bin/cctriples/T3_grad_UHF_AAB.cc

src/bin/cctriples/T3_grad_UHF_BBA.cc

src/bin/cctriples/T3_grad_UHF_BBB.cc

src/bin/cctriples/cache.cc

src/bin/cctriples/count_ijk.cc

src/bin/cctriples/get_moinfo.cc

src/bin/cctriples/triples.cc

src/bin/cints/CC/cc_bt2.cc

src/bin/cints/CC/cc_bt2_thread.cc

src/bin/cints/CC/direct_cc.cc

src/bin/cints/DFT/bas_comp_functions.cc

src/bin/cints/DFT/calc_close_basis.cc

src/bin/cints/DFT/calc_close_basis_u.cc

src/bin/cints/DFT/calc_den.cc

src/bin/cints/DFT/calc_den_fast.cc

src/bin/cints/DFT/calc_den_new.cc

src/bin/cints/DFT/calc_den_u.cc

src/bin/cints/DFT/calc_grad_fast.cc

src/bin/cints/DFT/dft_init.cc

src/bin/cints/DFT/free_grid_structs.cc

src/bin/cints/DFT/functional.cc

src/bin/cints/DFT/functional_u.cc

src/bin/cints/DFT/grid_init.cc

src/bin/cints/DFT/init_close_shell_info.cc

src/bin/cints/DFT/init_prun_conc_grid.cc

src/bin/cints/DFT/init_prun_prim_atomic_grid.cc

src/bin/cints/DFT/init_unf_conc_grid.cc

src/bin/cints/DFT/init_unf_prim_atomic_grid.cc

src/bin/cints/DFT/lebedev_init.cc

src/bin/cints/DFT/pade.cc

src/bin/cints/DFT/weighting.cc

src/bin/cints/DFT/xc_fock.cc

src/bin/cints/DFT/xc_fock_u.cc

src/bin/cints/DFT/xc_grad_fock.cc

src/bin/cints/Default_Deriv1/deriv1.cc

src/bin/cints/Default_Deriv1/deriv1_quartet_data.cc

src/bin/cints/Default_Deriv1/enuc_deriv1.cc

src/bin/cints/Default_Deriv1/file11.cc

src/bin/cints/Default_Deriv1/oe_deriv1.cc

src/bin/cints/Default_Deriv1/oe_deriv1_darwin1.cc

src/bin/cints/Default_Deriv1/oe_deriv1_darwin1_test.cc

src/bin/cints/Default_Deriv1/oe_deriv1_ints.h

src/bin/cints/Default_Deriv1/oe_deriv1_mvc.cc

src/bin/cints/Default_Deriv1/oe_deriv1_mvc_test.cc

src/bin/cints/Default_Deriv1/oe_deriv1_osrr.cc

src/bin/cints/Default_Deriv1/rot_inv.cc

src/bin/cints/Default_Deriv1/symmetrize_deriv1.cc

src/bin/cints/Default_Deriv1/te_deriv1_corr.cc

src/bin/cints/Default_Deriv1/te_deriv1_ints.h

src/bin/cints/Default_Deriv1/te_deriv1_print.cc

src/bin/cints/Default_Deriv1/te_deriv1_scf.cc

src/bin/cints/Default_Deriv1/te_deriv1_scf_thread.cc

src/bin/cints/Default_Deriv1/te_deriv1_scf_thread_symm.cc

src/bin/cints/Default_Deriv2/deriv2.cc

src/bin/cints/Default_Deriv2/deriv2.h

src/bin/cints/Default_Deriv2/enuc_deriv2.cc

src/bin/cints/Default_Deriv2/oe_deriv2.cc

src/bin/cints/Default_Deriv2/oe_deriv2_osrr.cc

src/bin/cints/Default_Deriv2/symmetrize.cc

src/bin/cints/Default_Deriv2/te_deriv2_scf.cc

src/bin/cints/Default_Deriv2/te_deriv2_scf_symm.cc

src/bin/cints/Default_Ints/oe_ints.cc

src/bin/cints/Default_Ints/oe_osrr.cc

src/bin/cints/Default_Ints/te_ints.cc

src/bin/cints/Fock/fock.cc

src/bin/cints/Fock/hash.cc

src/bin/cints/Fock/hf_fock.cc

src/bin/cints/Fock/hf_fock_thread.cc

src/bin/cints/Fock/scf_parsing.cc

src/bin/cints/MP2/mp2.cc

src/bin/cints/MP2/rmp2_energy.cc

src/bin/cints/MP2/rmp2_energy_thread.cc

src/bin/cints/MP2R12/mp2r12.cc

src/bin/cints/MP2R12/r12_quartet_data.cc

src/bin/cints/MP2R12/rmp2r12_energy.cc

src/bin/cints/MP2R12/rmp2r12_energy_thread.cc

src/bin/cints/MP2R12/ump2r12_energy_aa.cc

src/bin/cints/MP2R12/ump2r12_energy_bb.cc

src/bin/cints/MP2R12/ump2r12_energy_thread_aa.cc

src/bin/cints/MP2R12/ump2r12_energy_thread_bb.cc

src/bin/cints/MkPT2

src/bin/cints/MkPT2/mkpt2.cc

src/bin/cints/MkPT2/mkpt2.h

src/bin/cints/MkPT2/mkpt2_ints.cc

src/bin/cints/MkPT2/mkpt2_ints.h

src/bin/cints/MkPT2/mkpt2_ints_thread.cc

src/bin/cints/MkPT2/read_mo_spaces.cc

src/bin/cints/OEProp_Ints/angmom_ints.cc

src/bin/cints/OEProp_Ints/moment_deriv1.cc

src/bin/cints/OEProp_Ints/moment_ints.cc

src/bin/cints/OEProp_Ints/oeprop_ints.cc

src/bin/cints/R12_Ints/r12_te_ints.cc

src/bin/cints/Tools/basisset.cc

src/bin/cints/Tools/ccinfo.cc

src/bin/cints/Tools/compute_scf_opdm.cc

src/bin/cints/Tools/dcr.cc

src/bin/cints/Tools/fjt.cc

src/bin/cints/Tools/gto.cc

src/bin/cints/Tools/int_fjt.cc

src/bin/cints/Tools/iwl_tebuf.cc

src/bin/cints/Tools/moinfo.cc

src/bin/cints/Tools/moinfo_corr.cc

src/bin/cints/Tools/molecule.cc

src/bin/cints/Tools/norm_quartet.cc

src/bin/cints/Tools/prints.cc

src/bin/cints/Tools/quartet_data.cc

src/bin/cints/Tools/rad_extent.cc

src/bin/cints/Tools/read_gen_opdm.cc

src/bin/cints/Tools/read_scf_occ_evec.cc

src/bin/cints/Tools/read_scf_opdm.cc

src/bin/cints/Tools/schwartz.cc

src/bin/cints/Tools/shell_block_matrix.cc

src/bin/cints/Tools/shell_pairs.cc

src/bin/cints/Tools/small_fns.cc

src/bin/cints/Tools/symm.cc

src/bin/cints/Tools/taylor_fm_eval.cc

src/bin/cints/Tools/transform.cc

src/bin/cints/Tools/transmat.cc

src/bin/cints/check_max_am.cc

src/bin/cints/gprgid.cc

src/bin/cints/init_globals.cc

src/bin/cints/main.cc

src/bin/cints/parsing.cc

src/bin/cis/Fab.cc

src/bin/cis/Fij.cc

src/bin/cis/Fkc.cc

src/bin/cis/U.cc

src/bin/cis/Z.cc

src/bin/cis/amp_write.cc

src/bin/cis/build_A.cc

src/bin/cis/cache.cc

src/bin/cis/cis.cc

src/bin/cis/d_corr.cc

src/bin/cis/denom.cc

src/bin/cis/diag.cc

src/bin/cis/get_moinfo.cc

src/bin/cis/get_params.cc

src/bin/cis/local.cc

src/bin/cis/mp2.cc

src/bin/cis/v.cc

src/bin/clag/ci_energy.cc

src/bin/clag/clag.cc

src/bin/clag/lagcalc.cc

src/bin/cphf/build_dipder.cc

src/bin/cphf/build_hessian.cc

src/bin/cphf/cphf.cc

src/bin/cphf/cphf_B.cc

src/bin/cphf/cphf_F.cc

src/bin/cphf/cphf_X.cc

src/bin/cphf/mohess.cc

src/bin/cphf/out_of_core.cc

src/bin/cphf/polarize.cc

src/bin/cphf/setup.cc

src/bin/cphf/vibration.cc

src/bin/cphf/zval_to_symbol.cc

src/bin/cscf/check_rot.cc

src/bin/cscf/cleanup.cc

src/bin/cscf/cmatsplit.cc

src/bin/cscf/cscf.cc

src/bin/cscf/dft_inputs.cc

src/bin/cscf/diis.cc

src/bin/cscf/diis2_uhf.cc

src/bin/cscf/dmat.cc

src/bin/cscf/dmat_2.cc

src/bin/cscf/dmatuhf.cc

src/bin/cscf/ecalc.cc

src/bin/cscf/errchk.cc

src/bin/cscf/findit.cc

src/bin/cscf/findit_uhf.cc

src/bin/cscf/form_vec.cc

src/bin/cscf/formg2.cc

src/bin/cscf/formg_direct.cc

src/bin/cscf/formgc.cc

src/bin/cscf/formgo.cc

src/bin/cscf/gprgid.cc

src/bin/cscf/guess.cc

src/bin/cscf/init_scf.cc

src/bin/cscf/init_uhf.cc

src/bin/cscf/occ_fun.cc

src/bin/cscf/orb_mix.cc

src/bin/cscf/packit_c.cc

src/bin/cscf/packit_o.cc

src/bin/cscf/phases.cc

src/bin/cscf/rdone.cc

src/bin/cscf/rdtwo.cc

src/bin/cscf/rotate_vector.cc

src/bin/cscf/scf_input.cc

src/bin/cscf/scf_iter.cc

src/bin/cscf/scf_iter_2.cc

src/bin/cscf/schmit.cc

src/bin/cscf/schmit_uhf.cc

src/bin/cscf/sdot.cc

src/bin/cscf/shalf.cc

src/bin/cscf/sortev.cc

src/bin/cscf/uhf_iter.cc

src/bin/cusp/cache.cc

src/bin/cusp/cusp.cc

src/bin/cusp/delta.cc

src/bin/cusp/local.cc

src/bin/cusp/phi.cc

src/bin/detcas/cleanup.cc

src/bin/detcas/diis.cc

src/bin/detcas/f_act.cc

src/bin/detcas/get_mo_info.cc

src/bin/detcas/gradient.cc

src/bin/detcas/hessian.cc

src/bin/detcas/ints.cc

src/bin/detcas/params.cc

src/bin/detcas/read_dens.cc

src/bin/detcas/read_lag.cc

src/bin/detcas/ref_orbs.cc

src/bin/detcas/rotate_orbs.cc

src/bin/detcas/setup_io.cc

src/bin/detcas/step.cc

src/bin/detcas/test_bfgs.cc

src/bin/detcas/thetas.cc

src/bin/detcasman/detcasman.cc

src/bin/detcasman/setup_io.cc

src/bin/detci/NOTES

src/bin/detci/b2brepl.cc

src/bin/detci/calc_d.cc

src/bin/detci/calc_hd_block.cc

src/bin/detci/calc_pt_block.cc

src/bin/detci/check_energy.cc

src/bin/detci/compute_cc.cc

src/bin/detci/form_ov.cc

src/bin/detci/get_mo_info.cc

src/bin/detci/h0block.cc

src/bin/detci/import_vector.cc

src/bin/detci/ints.cc

src/bin/detci/misc.cc

src/bin/detci/og_addr.cc

src/bin/detci/oldcode/genci.cc

src/bin/detci/oldcode/genci.h

src/bin/detci/oldcode/gencic.cc

src/bin/detci/olsenupdt.cc

src/bin/detci/printing.cc

src/bin/detci/s1.cc

src/bin/detci/s1v.cc

src/bin/detci/s2.cc

src/bin/detci/s2v.cc

src/bin/detci/s3.cc

src/bin/detci/s3_block_bz.cc

src/bin/detci/s3v.cc

src/bin/detci/sem_test.cc

src/bin/detci/set_ciblks.cc

src/bin/detci/shift.cc

src/bin/detci/slater.cc

src/bin/detci/ssq.cc

src/bin/detci/stringlist.cc

src/bin/detci/time.cc

src/bin/detci/tpool.cc

src/bin/detci/vector.cc

src/bin/geom/geom.cc

src/bin/geom/gprgid.cc

src/bin/geom/read11.cc

src/bin/geom/read_geom.cc

src/bin/input/atom_num.cc

src/bin/input/build_cart2pureang.cc

src/bin/input/build_cdsalc.cc

src/bin/input/build_so_classes.cc

src/bin/input/build_transmat.cc

src/bin/input/build_usotao.cc

src/bin/input/correlate.cc

src/bin/input/count_uniques.cc

src/bin/input/find_symmetry.cc

src/bin/input/freeze_orbs.cc

src/bin/input/functions.cc

src/bin/input/globals.cc

src/bin/input/gto.cc

src/bin/input/init_elem_names.cc

src/bin/input/input.cc

src/bin/input/io.cc

src/bin/input/linalg.cc

src/bin/input/oe_osrr.cc

src/bin/input/oe_osrr_float.cc

src/bin/input/oldcalc.cc

src/bin/input/orient_fragments.cc

src/bin/input/overlap.cc

src/bin/input/overlap_float.cc

src/bin/input/parsing.cc

src/bin/input/projection.cc

src/bin/input/read_basis.cc

src/bin/input/read_cart.cc

src/bin/input/read_charges.cc

src/bin/input/read_chkpt.cc

src/bin/input/read_geomdat.cc

src/bin/input/read_zmat.cc

src/bin/input/reorient.cc

src/bin/input/sym_operations.cc

src/bin/input/write_scf_to_chkpt.cc

src/bin/input/write_to_chkpt.cc

src/bin/intder/INTDERspecs.pdf

src/bin/localize/local.cc

src/bin/mcscf

src/bin/mcscf/Makefile.in

src/bin/mcscf/algebra_interface.cc

src/bin/mcscf/algebra_interface.h

src/bin/mcscf/block_matrix.cc

src/bin/mcscf/block_matrix.h

src/bin/mcscf/block_vector.cc

src/bin/mcscf/block_vector.h

src/bin/mcscf/git.h

src/bin/mcscf/matrix_base.cc

src/bin/mcscf/matrix_base.h

src/bin/mcscf/mcscf.cc

src/bin/mcscf/mcscf.h

src/bin/mcscf/memory_manager.cc

src/bin/mcscf/memory_manager.h

src/bin/mcscf/sblock_matrix.cc

src/bin/mcscf/sblock_matrix.h

src/bin/mcscf/sblock_vector.cc

src/bin/mcscf/sblock_vector.h

src/bin/mcscf/scf.cc

src/bin/mcscf/scf.h

src/bin/mcscf/scf_F.cc

src/bin/mcscf/scf_Feff.cc

src/bin/mcscf/scf_G.cc

src/bin/mcscf/scf_S_inverse_sqrt.cc

src/bin/mcscf/scf_canonicalize_MO.cc

src/bin/mcscf/scf_check_orthonormality.cc

src/bin/mcscf/scf_compute_energy.cc

src/bin/mcscf/scf_density_matrix.cc

src/bin/mcscf/scf_diis.cc

src/bin/mcscf/scf_energy.cc

src/bin/mcscf/scf_initial_guess.cc

src/bin/mcscf/scf_iterate_scf_equations.cc

src/bin/mcscf/scf_pairs.cc

src/bin/mcscf/scf_print_eigenvectors_and_MO.cc

src/bin/mcscf/scf_read_so_oei.cc

src/bin/mcscf/scf_read_so_tei.cc

src/bin/mcscf/scf_save_info.cc

src/bin/mcscf/vector_base.cc

src/bin/mcscf/vector_base.h

src/bin/mocube/delta.cc

src/bin/mocube/mocube.cc

src/bin/mocube/phi.cc

src/bin/mp2/Iab.cc

src/bin/mp2/Iai.cc

src/bin/mp2/Iia.cc

src/bin/mp2/Iij.cc

src/bin/mp2/Zvector.cc

src/bin/mp2/amps.cc

src/bin/mp2/build_A.cc

src/bin/mp2/build_X.cc

src/bin/mp2/cache.cc

src/bin/mp2/check_energy.cc

src/bin/mp2/deanti.cc

src/bin/mp2/dipole.cc

src/bin/mp2/energy.cc

src/bin/mp2/fold.cc

src/bin/mp2/get_moinfo.cc

src/bin/mp2/get_params.cc

src/bin/mp2/lag.cc

src/bin/mp2/mp2.cc

src/bin/mp2/opdm.cc

src/bin/mp2/priority.cc

src/bin/mp2/relax_I.cc

src/bin/mp2/relax_opdm.cc

src/bin/mp2/sort_I.cc

src/bin/mp2/sort_amps.cc

src/bin/mp2/sort_opdm.cc

src/bin/mp2/sort_twopdm.cc

src/bin/mp2/twopdm.cc

src/bin/mp2/write_data.cc

src/bin/mp2r12/gprgid.cc

src/bin/mp2r12/mp2r12.cc

src/bin/mp2r12/mp2r12_energy.cc

src/bin/mvo/form_fock_full.cc

src/bin/mvo/get_canonical.cc

src/bin/mvo/get_mp2nos.cc

src/bin/mvo/mvo.cc

src/bin/mvo/transform.cc

src/bin/nonbonded

src/bin/nonbonded/Makefile.in

src/bin/nonbonded/globals.h

src/bin/nonbonded/nonbonded.1

src/bin/nonbonded/nonbonded.cc

src/bin/nonbonded/nonbonded.h

src/bin/nonbonded/nonbonded.h.ok

src/bin/oeprop/compute_density.cc

src/bin/oeprop/connectivity.cc

src/bin/oeprop/get_nmo.cc

src/bin/oeprop/get_opdm_lbl.cc

src/bin/oeprop/grid.cc

src/bin/oeprop/grid_dens_2d.cc

src/bin/oeprop/grid_dens_3d.cc

src/bin/oeprop/grid_mo.cc

src/bin/oeprop/grid_oeprop.cc

src/bin/oeprop/grid_unitvec.cc

src/bin/oeprop/initialize.cc

src/bin/oeprop/main.cc

src/bin/oeprop/misc.cc

src/bin/oeprop/mprefxyz.cc

src/bin/oeprop/oeprop.cc

src/bin/oeprop/overlap.cc

src/bin/oeprop/parsing.cc

src/bin/oeprop/populate.cc

src/bin/oeprop/print.cc

src/bin/oeprop/print_grid.cc

src/bin/oeprop/read_basset.cc

src/bin/oeprop/read_density.cc

src/bin/oeprop/recursion.cc

src/bin/optking/char_table.cc

src/bin/optking/compute_H_cart.cc

src/bin/optking/fragment.cc

src/bin/optking/fragment.h

src/bin/optking/get_optinfo.cc

src/bin/optking/misc.cc

src/bin/optking/opt_step_cart.cc

src/bin/optking/symmetrize_geom.cc

src/bin/optking/test_B.cc

src/bin/optking/zmat_to_intco.cc

src/bin/optking/zval_to_symbol.cc

src/bin/psi3/gprgid.cc

src/bin/psi3/parse_var.cc

src/bin/psi3/psi3.cc

src/bin/psi3/runcmd.cc

src/bin/psiclean/psiclean.cc

src/bin/psimrcc

src/bin/psimrcc/Makefile.in

src/bin/psimrcc/algebra_interface.cc

src/bin/psimrcc/algebra_interface.h

src/bin/psimrcc/blas.cc

src/bin/psimrcc/blas.h

src/bin/psimrcc/blas_algorithms.cc

src/bin/psimrcc/blas_compatibile.cc

src/bin/psimrcc/blas_diis.cc

src/bin/psimrcc/blas_interface.cc

src/bin/psimrcc/blas_parser.cc

src/bin/psimrcc/blas_resorting.cc

src/bin/psimrcc/blas_solve.cc

src/bin/psimrcc/debugging.cc

src/bin/psimrcc/debugging.h

src/bin/psimrcc/git.h

src/bin/psimrcc/index.cc

src/bin/psimrcc/index.h

src/bin/psimrcc/main.cc

src/bin/psimrcc/main.h

src/bin/psimrcc/manybody.cc

src/bin/psimrcc/manybody.h

src/bin/psimrcc/matrix.cc

src/bin/psimrcc/matrix.h

src/bin/psimrcc/matrix_addressing.cc

src/bin/psimrcc/matrix_memory_and_io.cc

src/bin/psimrcc/matrixtmp.cc

src/bin/psimrcc/matrixtmp.h

src/bin/psimrcc/memory.cc

src/bin/psimrcc/memory_manager.cc

src/bin/psimrcc/memory_manager.h

src/bin/psimrcc/mp2_ccsd.cc

src/bin/psimrcc/mp2_ccsd.h

src/bin/psimrcc/mp2_ccsd_add_matrices.cc

src/bin/psimrcc/mp2_ccsd_amps.cc

src/bin/psimrcc/mp2_ccsd_f_int.cc

src/bin/psimrcc/mp2_ccsd_t1_amps.cc

src/bin/psimrcc/mp2_ccsd_t2_amps.cc

src/bin/psimrcc/mp2_ccsd_w_int.cc

src/bin/psimrcc/mp2_ccsd_z_int.cc

src/bin/psimrcc/mrcc.cc

src/bin/psimrcc/mrcc.h

src/bin/psimrcc/mrcc_Heff.cc

src/bin/psimrcc/mrcc_add_matrices.cc

src/bin/psimrcc/mrcc_bwccsd.cc

src/bin/psimrcc/mrcc_canonicalization.cc

src/bin/psimrcc/mrcc_compute.cc

src/bin/psimrcc/mrcc_energy.cc

src/bin/psimrcc/mrcc_f_int.cc

src/bin/psimrcc/mrcc_mkccsd.cc

src/bin/psimrcc/mrcc_mkccsd_residual.cc

src/bin/psimrcc/mrcc_t1_amps.cc

src/bin/psimrcc/mrcc_t2_amps.cc

src/bin/psimrcc/mrcc_t_amps.cc

src/bin/psimrcc/mrcc_tau.cc

src/bin/psimrcc/mrcc_w_int.cc

src/bin/psimrcc/mrcc_z_int.cc

src/bin/psimrcc/operation.cc

src/bin/psimrcc/operation.h

src/bin/psimrcc/operation_compute.cc

src/bin/psimrcc/operation_contraction.cc

src/bin/psimrcc/operation_sort.cc

src/bin/psimrcc/psimrcc.cc

src/bin/psimrcc/psimrcc.h

src/bin/psimrcc/sort.cc

src/bin/psimrcc/sort.h

src/bin/psimrcc/sort_in_core.cc

src/bin/psimrcc/sort_mrpt2.cc

src/bin/psimrcc/sort_out_of_core.cc

src/bin/psimrcc/transform.cc

src/bin/psimrcc/transform.h

src/bin/psimrcc/transform_block.cc

src/bin/psimrcc/transform_mrpt2.cc

src/bin/psimrcc/transform_read_so.cc

src/bin/psirb

src/bin/psirb/Makefile.in

src/bin/psirb/common.cc

src/bin/psirb/irb.cc

src/bin/psirb/matrix.cc

src/bin/psirb/psirb.cc

src/bin/psirb/psirb.h

src/bin/psirb/ruby.cc

src/bin/psirb/task.cc

src/bin/psirb/zentry.cc

src/bin/response/build_A_RHF.cc

src/bin/response/build_A_ROHF.cc

src/bin/response/build_A_UHF.cc

src/bin/response/build_B_RHF.cc

src/bin/response/cache.cc

src/bin/response/get_moinfo.cc

src/bin/response/get_params.cc

src/bin/response/invert_RPA_RHF.cc

src/bin/response/response.cc

src/bin/response/trans_mu.cc

src/bin/stable/build_A_RHF.cc

src/bin/stable/build_A_ROHF.cc

src/bin/stable/build_A_UHF.cc

src/bin/stable/cache.cc

src/bin/stable/diag_A_RHF.cc

src/bin/stable/diag_A_ROHF.cc

src/bin/stable/diag_A_UHF.cc

src/bin/stable/follow_evec_UHF.cc

src/bin/stable/get_moinfo.cc

src/bin/stable/get_params.cc

src/bin/stable/print_evals.cc

src/bin/stable/stable.cc

src/bin/transqt/backsort.cc

src/bin/transqt/cleanup.cc

src/bin/transqt/frozen_core.cc

src/bin/transqt/semicanonical.cc

src/bin/transqt/transform_one.cc

src/bin/transqt/transform_two.cc

src/bin/transqt/transform_two_backtr_uhf.cc

src/bin/transqt/transform_two_mp2.cc

src/bin/transqt/transform_two_mp2r12a_gr.cc

src/bin/transqt/transform_two_mp2r12a_t.cc

src/bin/transqt/transform_two_uhf.cc

src/bin/transqt/transqt.cc

src/bin/transqt/yoshimine.cc

src/bin/transqt2/cache.cc

src/bin/transqt2/file_build_presort.cc

src/bin/transqt2/get_moinfo.cc

src/bin/transqt2/get_params.cc

src/bin/transqt2/idx_error.cc

src/bin/transqt2/idx_permute_presort.cc

src/bin/transqt2/semicanonical.cc

src/bin/transqt2/transone.cc

src/bin/transqt2/transqt.cc

src/bin/transqt2/transtwo_rhf.cc

src/bin/transqt2/transtwo_uhf.cc

src/lib/libchkpt/am2canon_shell_order.cc

src/lib/libchkpt/atom_dummy.cc

src/lib/libchkpt/atom_pos.cc

src/lib/libchkpt/cartrep.cc

src/lib/libchkpt/ccvecs.cc

src/lib/libchkpt/cdsalc2cd.cc

src/lib/libchkpt/cdsalcpi.cc

src/lib/libchkpt/chkpt.hpp

src/lib/libchkpt/close.cc

src/lib/libchkpt/clsdpi.cc

src/lib/libchkpt/config.h

src/lib/libchkpt/contr.cc

src/lib/libchkpt/contr_full.cc

src/lib/libchkpt/disp.cc

src/lib/libchkpt/disp_irrep.cc

src/lib/libchkpt/e_labeled.cc

src/lib/libchkpt/e_t.cc

src/lib/libchkpt/eccsd.cc

src/lib/libchkpt/ecorr.cc

src/lib/libchkpt/efzc.cc

src/lib/libchkpt/emp2.cc

src/lib/libchkpt/enuc.cc

src/lib/libchkpt/eref.cc

src/lib/libchkpt/escf.cc

src/lib/libchkpt/etot.cc

src/lib/libchkpt/evals.cc

src/lib/libchkpt/exist.cc

src/lib/libchkpt/exist_add_prefix.cc

src/lib/libchkpt/exps.cc

src/lib/libchkpt/felement.cc

src/lib/libchkpt/fgeom.cc

src/lib/libchkpt/fragment_coeff.cc

src/lib/libchkpt/frzcpi.cc

src/lib/libchkpt/frzvpi.cc

src/lib/libchkpt/geom.cc

src/lib/libchkpt/grad.cc

src/lib/libchkpt/ict.cc

src/lib/libchkpt/init.cc

src/lib/libchkpt/iopen.cc

src/lib/libchkpt/irr_labs.cc

src/lib/libchkpt/keyword.cc

src/lib/libchkpt/label.cc

src/lib/libchkpt/lagr.cc

src/lib/libchkpt/max_am.cc

src/lib/libchkpt/nallatom.cc

src/lib/libchkpt/nallatom_per_fragment.cc

src/lib/libchkpt/nao.cc

src/lib/libchkpt/natom.cc

src/lib/libchkpt/natom_per_fragment.cc

src/lib/libchkpt/ncalcs.cc

src/lib/libchkpt/nfragment.cc

src/lib/libchkpt/nfzc.cc

src/lib/libchkpt/nfzv.cc

src/lib/libchkpt/nirreps.cc

src/lib/libchkpt/nmo.cc

src/lib/libchkpt/nprim.cc

src/lib/libchkpt/nref_per_fragment.cc

src/lib/libchkpt/nshell.cc

src/lib/libchkpt/nso.cc

src/lib/libchkpt/nsymhf.cc

src/lib/libchkpt/num_unique_atom.cc

src/lib/libchkpt/num_unique_shell.cc

src/lib/libchkpt/openpi.cc

src/lib/libchkpt/orbspi.cc

src/lib/libchkpt/override_occ.cc

src/lib/libchkpt/phase_check.cc

src/lib/libchkpt/prefix.cc

src/lib/libchkpt/puream.cc

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src/lib/libchkpt/rottype.cc

src/lib/libchkpt/rref.cc

src/lib/libchkpt/scf.cc

src/lib/libchkpt/shell_transm.cc

src/lib/libchkpt/shells_per_am.cc

src/lib/libchkpt/sloc.cc

src/lib/libchkpt/sloc_new.cc

src/lib/libchkpt/snuc.cc

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src/lib/libchkpt/symoper.cc

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src/lib/libchkpt/usotbf.cc

src/lib/libchkpt/zmat.cc

src/lib/libchkpt/zvals.cc

src/lib/libciomr/add_arr.cc

src/lib/libciomr/add_mat.cc

src/lib/libciomr/block_matrix.cc

src/lib/libciomr/dot.cc

src/lib/libciomr/eigout.cc

src/lib/libciomr/eigsort.cc

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src/lib/libciomr/init_matrix.cc

src/lib/libciomr/int_array.cc

src/lib/libciomr/lubksb.cc

src/lib/libciomr/ludcmp.cc

src/lib/libciomr/mmult.cc

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src/lib/libciomr/print_array.cc

src/lib/libciomr/print_mat.cc

src/lib/libciomr/psi_start.cc

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src/lib/libciomr/tri_to_sq.cc

src/lib/libciomr/tstart.cc

src/lib/libciomr/zero.cc

src/lib/libdpd/3d_sort.cc

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src/lib/libdpd/block_matrix.cc

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src/lib/libdpd/buf4_close.cc

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src/lib/libdpd/close.cc

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src/lib/libdpd/error.cc

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src/lib/libdpd/file2_cache.cc

src/lib/libdpd/file2_close.cc

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src/lib/libdpd/file2_mat_wrt.cc

src/lib/libdpd/file2_print.cc

src/lib/libdpd/file2_scm.cc

src/lib/libdpd/file2_trace.cc

src/lib/libdpd/file4_cache.cc

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src/lib/libdpd/file4_init_nocache.cc

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src/lib/libdpd/file4_mat_irrep_rd_block.cc

src/lib/libdpd/file4_mat_irrep_row_close.cc

src/lib/libdpd/file4_mat_irrep_row_init.cc

src/lib/libdpd/file4_mat_irrep_row_rd.cc

src/lib/libdpd/file4_mat_irrep_row_wrt.cc

src/lib/libdpd/file4_mat_irrep_row_zero.cc

src/lib/libdpd/file4_mat_irrep_wrt.cc

src/lib/libdpd/file4_mat_irrep_wrt_block.cc

src/lib/libdpd/file4_print.cc

src/lib/libdpd/init.cc

src/lib/libdpd/memfree.cc

src/lib/libdpd/set_default.cc

src/lib/libdpd/trace42_13.cc

src/lib/libdpd/trans4_close.cc

src/lib/libdpd/trans4_init.cc

src/lib/libdpd/trans4_mat_irrep_close.cc

src/lib/libdpd/trans4_mat_irrep_init.cc

src/lib/libdpd/trans4_mat_irrep_rd.cc

src/lib/libdpd/trans4_mat_irrep_shift13.cc

src/lib/libdpd/trans4_mat_irrep_shift31.cc

src/lib/libdpd/trans4_mat_irrep_wrt.cc

src/lib/libipv1/ip_alloc.cc

src/lib/libipv1/ip_cwk.cc

src/lib/libipv1/ip_data.cc

src/lib/libipv1/ip_error.cc

src/lib/libipv1/ip_karray.cc

src/lib/libipv1/ip_print.cc

src/lib/libipv1/ip_read.cc

src/lib/libiwl/buf_close.cc

src/lib/libiwl/buf_fetch.cc

src/lib/libiwl/buf_flush.cc

src/lib/libiwl/buf_init.cc

src/lib/libiwl/buf_put.cc

src/lib/libiwl/buf_rd.cc

src/lib/libiwl/buf_rd_all.cc

src/lib/libiwl/buf_rd_all_act.cc

src/lib/libiwl/buf_rd_all_mp2r12a.cc

src/lib/libiwl/buf_rd_arr.cc

src/lib/libiwl/buf_rd_arr2.cc

src/lib/libiwl/buf_toend.cc

src/lib/libiwl/buf_wrt.cc

src/lib/libiwl/buf_wrt_all.cc

src/lib/libiwl/buf_wrt_arr.cc

src/lib/libiwl/buf_wrt_arr2.cc

src/lib/libiwl/buf_wrt_arr_SI.cc

src/lib/libiwl/buf_wrt_arr_SI_nocut.cc

src/lib/libiwl/buf_wrt_mat.cc

src/lib/libiwl/buf_wrt_mp2.cc

src/lib/libiwl/buf_wrt_mp2r12a.cc

src/lib/libiwl/buf_wrt_val.cc

src/lib/libiwl/buf_wrt_val_SI.cc

src/lib/libiwl/config.h

src/lib/libiwl/iwl.hpp

src/lib/libiwl/rdone.cc

src/lib/libiwl/rdtwo.cc

src/lib/libiwl/sortbuf.cc

src/lib/libiwl/wrtone.cc

src/lib/libiwl/wrttwo.cc

src/lib/libmints

src/lib/libmints/Makefile.in

src/lib/libmints/basisset.cc

src/lib/libmints/basisset.h

src/lib/libmints/dipole.cc

src/lib/libmints/dipole.h

src/lib/libmints/eri.cc

src/lib/libmints/eri.h

src/lib/libmints/factory.cc

src/lib/libmints/factory.h

src/lib/libmints/gshell.cc

src/lib/libmints/gshell.h

src/lib/libmints/integral.cc

src/lib/libmints/integral.h

src/lib/libmints/kinetic.cc

src/lib/libmints/kinetic.h

src/lib/libmints/matrix.cc

src/lib/libmints/matrix.h

src/lib/libmints/matrix_i.cc

src/lib/libmints/molecule.cc

src/lib/libmints/molecule.h

src/lib/libmints/onebody.cc

src/lib/libmints/onebody.h

src/lib/libmints/osrecur.cc

src/lib/libmints/osrecur.h

src/lib/libmints/overlap.cc

src/lib/libmints/overlap.h

src/lib/libmints/potential.cc

src/lib/libmints/potential.h

src/lib/libmints/quadrupole.cc

src/lib/libmints/quadrupole.h

src/lib/libmints/ref.h

src/lib/libmints/sobasis.cc

src/lib/libmints/sobasis.h

src/lib/libmints/symmetry.cc

src/lib/libmints/symmetry.h

src/lib/libmints/transform.cc

src/lib/libmints/twobody.cc

src/lib/libmints/twobody.h

src/lib/libmints/vector.cc

src/lib/libmints/vector.h

src/lib/libmints/vector3.h

src/lib/libmints/vector3_i.cc

src/lib/libmints/wavefunction.cc

src/lib/libmints/wavefunction.h

src/lib/libmoinfo

src/lib/libmoinfo/Makefile.in

src/lib/libmoinfo/libmoinfo.h

src/lib/libmoinfo/moinfo.cc

src/lib/libmoinfo/moinfo.h

src/lib/libmoinfo/moinfo_base.cc

src/lib/libmoinfo/moinfo_base.h

src/lib/libmoinfo/moinfo_mappings.cc

src/lib/libmoinfo/moinfo_model_space.cc

src/lib/libmoinfo/moinfo_scf.cc

src/lib/libmoinfo/moinfo_scf.h

src/lib/libmoinfo/moinfo_slaterdeterminant.cc

src/lib/liboptions

src/lib/liboptions/Makefile.in

src/lib/liboptions/liboptions.cc

src/lib/liboptions/liboptions.h

src/lib/libpsio/close.cc

src/lib/libpsio/config.h

src/lib/libpsio/done.cc

src/lib/libpsio/error.cc

src/lib/libpsio/filescfg.cc

src/lib/libpsio/get_address.cc

src/lib/libpsio/get_filename.cc

src/lib/libpsio/get_global_address.cc

src/lib/libpsio/get_length.cc

src/lib/libpsio/get_numvols.cc

src/lib/libpsio/get_volpath.cc

src/lib/libpsio/init.cc

src/lib/libpsio/ipv1_config.cc

src/lib/libpsio/open.cc

src/lib/libpsio/open_check.cc

src/lib/libpsio/psio.hpp

src/lib/libpsio/read.cc

src/lib/libpsio/read_entry.cc

src/lib/libpsio/rw.cc

src/lib/libpsio/tocclean.cc

src/lib/libpsio/toclast.cc

src/lib/libpsio/toclen.cc

src/lib/libpsio/tocprint.cc

src/lib/libpsio/tocread.cc

src/lib/libpsio/tocscan.cc

src/lib/libpsio/tocwrite.cc

src/lib/libpsio/volseek.cc

src/lib/libpsio/workaround.cc

src/lib/libpsio/workaround.hpp

src/lib/libpsio/write.cc

src/lib/libpsio/write_entry.cc

src/lib/libqt/3d_array.cc

src/lib/libqt/blas_intfc.cc

src/lib/libqt/cc_excited.cc

src/lib/libqt/cc_wfn.cc

src/lib/libqt/ci_wfn.cc

src/lib/libqt/david.cc

src/lib/libqt/dirprd_block.cc

src/lib/libqt/dot_block.cc

src/lib/libqt/eri.cc

src/lib/libqt/fill_sym_matrix.cc

src/lib/libqt/filter.cc

src/lib/libqt/get_frzpi.cc

src/lib/libqt/invert.cc

src/lib/libqt/lapack_intfc.cc

src/lib/libqt/mat_in.cc

src/lib/libqt/mat_print.cc

src/lib/libqt/newmm_rking.cc

src/lib/libqt/normalize.cc

src/lib/libqt/orient_fragment.cc

src/lib/libqt/pople.cc

src/lib/libqt/probabil.cc

src/lib/libqt/ras_set.cc

src/lib/libqt/reorder_qt.cc

src/lib/libqt/rootfind.cc

src/lib/libqt/rotate_vecs.cc

src/lib/libqt/schmidt.cc

src/lib/libqt/schmidt_add.cc

src/lib/libqt/slaterdset.cc

src/lib/libqt/solve_pep.cc

src/lib/libqt/sort.cc

src/lib/libqt/strncpy.cc

src/lib/libqt/timer.cc

src/lib/libqt/v_3.cc

src/lib/libqt/zmat_point.cc

src/lib/libutil

src/lib/libutil/Makefile.in

src/lib/libutil/combinations.cc

src/lib/libutil/libutil.h

src/lib/libutil/stl_string.cc

src/samples

src/samples/MakeRules.in

src/samples/MakeVars.in

src/samples/Makefile.in

src/samples/mints

src/samples/mints/Makefile.in

src/samples/mints/main.cc

src/util/psi2molden/psi2molden.cc

src/util/tocprint/cc2unit.cc

src/util/tocprint/tocprint.cc

tests/casscf-opt

tests/casscf-opt-numer

tests/casscf-opt-numer/Makefile.in

tests/casscf-opt-numer/file11.ref

tests/casscf-opt-numer/input.dat

tests/casscf-opt-numer/output.ref

tests/casscf-opt-numer/psi.file14.ref

tests/casscf-opt/Makefile.in

tests/casscf-opt/file11.ref

tests/casscf-opt/input.dat

tests/casscf-opt/output.ref

tests/casscf-opt/psi.file14.ref

tests/casscf-sp-reorder

tests/casscf-sp-reorder/Makefile.in

tests/casscf-sp-reorder/input.dat

tests/casscf-sp-reorder/output.ref

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

tests/cc13a

tests/cc13a/Makefile.in

tests/cc13a/file11.ref

tests/cc13a/input.dat

tests/cc13a/output.ref

tests/cc8a

tests/cc8a/Makefile.in

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tests/cc9a

tests/cc9a/Makefile.in

tests/cc9a/input.dat

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tests/cisd-h2o+-0

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tests/cisd-h2o+-1

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tests/cisd-h2o+-2

tests/cisd-h2o+-2/Makefile.in

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tests/cisd-sp-2

tests/cisd-sp-2/Makefile.in

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tests/fci-h2o-2

tests/fci-h2o-2/Makefile.in

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tests/fci-h2o-2/output.ref

tests/fci-h2o-clpse

tests/fci-h2o-clpse/Makefile.in

tests/fci-h2o-clpse/input.dat

tests/fci-h2o-clpse/output.ref

tests/fci-h2o-fzcv

tests/fci-h2o-fzcv/Makefile.in

tests/fci-h2o-fzcv/input.dat

tests/fci-h2o-fzcv/output.ref

tests/mcscf-rhf1

tests/mcscf-rhf1/Makefile.in

tests/mcscf-rhf1/input.dat

tests/mcscf-rhf1/output.ref

tests/mcscf-rohf1

tests/mcscf-rohf1/Makefile.in

tests/mcscf-rohf1/input.dat

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tests/mcscf-twocon1

tests/mcscf-twocon1/Makefile.in

tests/mcscf-twocon1/input.dat

tests/mcscf-twocon1/output.ref

tests/mp2-opt-fragments

tests/mp2-opt-fragments/Makefile.in

tests/mp2-opt-fragments/file11.ref

tests/mp2-opt-fragments/input.dat

tests/mp2-opt-fragments/output.ref

tests/psimrcc-sp1

tests/psimrcc-sp1/Makefile.in

tests/psimrcc-sp1/input.dat

tests/psimrcc-sp1/output.ref

tests/rb-ccsd-opt-grad

tests/rb-ccsd-opt-grad/Makefile.in

tests/rb-ccsd-opt-grad/input.rb

tests/rb-ccsd_t-sp

tests/rb-ccsd_t-sp/Makefile.in

tests/rb-ccsd_t-sp/input.rb

tests/rb-fci-h2o

tests/rb-fci-h2o/Makefile.in

tests/rb-fci-h2o/input.rb

tests/rb-scf-opt-numer

tests/rb-scf-opt-numer/Makefile.in

tests/rb-scf-opt-numer/input.rb

tests/scf+d-freq

tests/scf+d-freq/Makefile.in

tests/scf+d-freq/input.dat

tests/scf+d-freq/output.ref

tests/scf+d-freq/psi.file15.dat

tests/scf+d-opt1

tests/scf+d-opt1/Makefile.in

tests/scf+d-opt1/file11.ref

tests/scf+d-opt1/input.dat

tests/scf+d-opt1/output.ref

tests/scf-freq-first-3a

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tests/scf-freq-first-5a

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

tests/scf-mvd-opt

tests/scf-mvd-opt-numer

tests/scf-mvd-opt-numer-puream

tests/scf-mvd-opt-numer-puream/Makefile.in

tests/scf-mvd-opt-numer-puream/file11.ref

tests/scf-mvd-opt-numer-puream/input.dat

tests/scf-mvd-opt-numer-puream/output.ref

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tests/scf-mvd-opt-numer/input.dat

tests/scf-mvd-opt-numer/output.ref

tests/scf-mvd-opt-puream

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tests/scf-mvd-opt-puream/file11.ref

tests/scf-mvd-opt-puream/input.dat

tests/scf-mvd-opt-puream/output.ref

tests/scf-mvd-opt/Makefile.in

tests/scf-mvd-opt/file11.ref

tests/scf-mvd-opt/input.dat

tests/scf-mvd-opt/output.ref

tests/scf-opt-fragments

tests/scf-opt-fragments/Makefile.in

tests/scf-opt-fragments/file11.ref

tests/scf-opt-fragments/input.dat

tests/scf-opt-fragments/output.ref

tests/zaptn-nh2

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tests/zaptn-nh2/input.dat

tests/zaptn-nh2/output.ref

updates-3.4

files removed:
debian/patches-held

debian/patches-held/99_autotools_update

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

doc/progman/c_program.tex

doc/userman/running.tex

misc/PSI3Install

misc/latex2html.v0.99_1.patch

misc/psi3.dox

src/bin/ccdensity/G.c

src/bin/ccdensity/G_norm.c

src/bin/ccdensity/Gabcd.c

src/bin/ccdensity/Gciab.c

src/bin/ccdensity/Gibja.c

src/bin/ccdensity/Gijab.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/V.c

src/bin/ccdensity/add_core.c

src/bin/ccdensity/add_core_ROHF.c

src/bin/ccdensity/add_core_UHF.c

src/bin/ccdensity/add_ref.c

src/bin/ccdensity/add_ref_ROHF.c

src/bin/ccdensity/add_ref_UHF.c

src/bin/ccdensity/build_A.c

src/bin/ccdensity/build_A_ROHF.c

src/bin/ccdensity/build_A_UHF.c

src/bin/ccdensity/build_X.c

src/bin/ccdensity/build_Z.c

src/bin/ccdensity/build_Z_ROHF.c

src/bin/ccdensity/build_Z_UHF.c

src/bin/ccdensity/cache.c

src/bin/ccdensity/ccdensity.c

src/bin/ccdensity/classify.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/distribute.c

src/bin/ccdensity/dump_ROHF.c

src/bin/ccdensity/dump_UHF.c

src/bin/ccdensity/energy.c

src/bin/ccdensity/file_build.c

src/bin/ccdensity/fold.c

src/bin/ccdensity/fold_ROHF.c

src/bin/ccdensity/fold_UHF.c

src/bin/ccdensity/get_frozen.c

src/bin/ccdensity/get_moinfo.c

src/bin/ccdensity/get_params.c

src/bin/ccdensity/get_rho_params.c

src/bin/ccdensity/get_td_params.c

src/bin/ccdensity/idx_error.c

src/bin/ccdensity/idx_permute.c

src/bin/ccdensity/kinetic.c

src/bin/ccdensity/lag.c

src/bin/ccdensity/ltdensity.c

src/bin/ccdensity/ltdensity_intermediates.c

src/bin/ccdensity/norm.c

src/bin/ccdensity/onepdm.c

src/bin/ccdensity/oscillator_strength.c

src/bin/ccdensity/probable.c

src/bin/ccdensity/relax_D.c

src/bin/ccdensity/relax_I.c

src/bin/ccdensity/relax_I_ROHF.c

src/bin/ccdensity/relax_I_UHF.c

src/bin/ccdensity/resort_gamma.c

src/bin/ccdensity/resort_tei.c

src/bin/ccdensity/rotational_strength.c

src/bin/ccdensity/rtdensity.c

src/bin/ccdensity/setup_LR.c

src/bin/ccdensity/sortI.c

src/bin/ccdensity/sortI_ROHF.c

src/bin/ccdensity/sortI_UHF.c

src/bin/ccdensity/sort_Ls.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/sortone.c

src/bin/ccdensity/sortone_ROHF.c

src/bin/ccdensity/sortone_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/twopdm.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_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/AO_contribute.c

src/bin/ccenergy/BT2.c

src/bin/ccenergy/BT2_AO.c

src/bin/ccenergy/CT2.c

src/bin/ccenergy/DT2.c

src/bin/ccenergy/ET2.c

src/bin/ccenergy/FT2.c

src/bin/ccenergy/FT2_cc2.c

src/bin/ccenergy/Fae.c

src/bin/ccenergy/FaetT2.c

src/bin/ccenergy/Fme.c

src/bin/ccenergy/Fmi.c

src/bin/ccenergy/FmitT2.c

src/bin/ccenergy/Wmbej.c

src/bin/ccenergy/WmbejT2.c

src/bin/ccenergy/Wmnij.c

src/bin/ccenergy/WmnijT2.c

src/bin/ccenergy/Z.c

src/bin/ccenergy/ZT2.c

src/bin/ccenergy/amp_write.c

src/bin/ccenergy/analyze.c

src/bin/ccenergy/cache.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/ccenergy.c

src/bin/ccenergy/converged.c

src/bin/ccenergy/d1diag.c

src/bin/ccenergy/denom.c

src/bin/ccenergy/diagnostic.c

src/bin/ccenergy/diis.c

src/bin/ccenergy/diis_RHF.c

src/bin/ccenergy/diis_ROHF.c

src/bin/ccenergy/diis_UHF.c

src/bin/ccenergy/dijabT2.c

src/bin/ccenergy/energy.c

src/bin/ccenergy/fock_build.c

src/bin/ccenergy/get_moinfo.c

src/bin/ccenergy/get_params.c

src/bin/ccenergy/halftrans.c

src/bin/ccenergy/init_3d_array.c

src/bin/ccenergy/init_amps.c

src/bin/ccenergy/lmp2.c

src/bin/ccenergy/local.c

src/bin/ccenergy/new_d1diag.c

src/bin/ccenergy/pair_energies.c

src/bin/ccenergy/priority.c

src/bin/ccenergy/purge_HET1.c

src/bin/ccenergy/rotate.c

src/bin/ccenergy/sort_amps.c

src/bin/ccenergy/spinad_amps.c

src/bin/ccenergy/status.c

src/bin/ccenergy/t1.c

src/bin/ccenergy/t2.c

src/bin/ccenergy/tau.c

src/bin/ccenergy/taut.c

src/bin/ccenergy/tsave.c

src/bin/ccenergy/update.c

src/bin/cceom/FDD.c

src/bin/cceom/FSD.c

src/bin/cceom/WabefDD.c

src/bin/cceom/WabejDS.c

src/bin/cceom/WamefSD.c

src/bin/cceom/WbmfeDS.c

src/bin/cceom/WmaijDS.c

src/bin/cceom/WmbejDD.c

src/bin/cceom/WmnefDD.c

src/bin/cceom/WmnieSD.c

src/bin/cceom/WmnijDD.c

src/bin/cceom/WnmjeDS.c

src/bin/cceom/amp_write.c

src/bin/cceom/c_clean.c

src/bin/cceom/cache.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/cceom.c

src/bin/cceom/check_sum.c

src/bin/cceom/dgeev_eom.c

src/bin/cceom/diag.c

src/bin/cceom/diagSS.c

src/bin/cceom/follow_root.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/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/norm_HC1.c

src/bin/cceom/precondition.c

src/bin/cceom/read_guess.c

src/bin/cceom/restart.c

src/bin/cceom/restart_with_root.c

src/bin/cceom/rzero.c

src/bin/cceom/schmidt_add.c

src/bin/cceom/sigmaCC3.c

src/bin/cceom/sigmaCC3_RHF.c

src/bin/cceom/sigmaDD.c

src/bin/cceom/sigmaDS.c

src/bin/cceom/sigmaSD.c

src/bin/cceom/sigmaSS.c

src/bin/cceom/sigma_full.c

src/bin/cceom/sort_C.c

src/bin/cceom/sort_amps.c

src/bin/cceom/write_Rs.c

src/bin/cchbar/F.c

src/bin/cchbar/Fai.c

src/bin/cchbar/HET1_Wabef.c

src/bin/cchbar/Wabei.c

src/bin/cchbar/Wabei_AAAA_UHF.c

src/bin/cchbar/Wabei_ABAB_UHF.c

src/bin/cchbar/Wabei_BABA_UHF.c

src/bin/cchbar/Wabei_BBBB_UHF.c

src/bin/cchbar/Wabei_RHF.c

src/bin/cchbar/Wabei_RHF_FT2_a.c

src/bin/cchbar/Wabei_ROHF.c

src/bin/cchbar/Wabij.c

src/bin/cchbar/Wamef.c

src/bin/cchbar/Wmbej.c

src/bin/cchbar/Wmbij.c

src/bin/cchbar/Wmnie.c

src/bin/cchbar/cache.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/cchbar.c

src/bin/cchbar/get_moinfo.c

src/bin/cchbar/get_params.c

src/bin/cchbar/norm_HET1.c

src/bin/cchbar/purge.c

src/bin/cchbar/reference.c

src/bin/cchbar/sort_amps.c

src/bin/cchbar/status.c

src/bin/cchbar/tau.c

src/bin/cchbar/taut.c

src/bin/cclambda/BL2_AO.c

src/bin/cclambda/DL2.c

src/bin/cclambda/FaeL2.c

src/bin/cclambda/FmiL2.c

src/bin/cclambda/G.c

src/bin/cclambda/GL2.c

src/bin/cclambda/L1.c

src/bin/cclambda/L1FL2.c

src/bin/cclambda/L2.c

src/bin/cclambda/L3_AAA.c

src/bin/cclambda/L3_AAB.c

src/bin/cclambda/Lamp_write.c

src/bin/cclambda/Lmag.c

src/bin/cclambda/Lnorm.c

src/bin/cclambda/Lsave.c

src/bin/cclambda/WabeiL1.c

src/bin/cclambda/WefabL2.c

src/bin/cclambda/WejabL2.c

src/bin/cclambda/WijmbL2.c

src/bin/cclambda/WijmnL2.c

src/bin/cclambda/WmbejL2.c

src/bin/cclambda/c_clean.c

src/bin/cclambda/cache.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/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/halftrans.c

src/bin/cclambda/hbar_extra.c

src/bin/cclambda/init_amps.c

src/bin/cclambda/local.c

src/bin/cclambda/ortho_Rs.c

src/bin/cclambda/overlap.c

src/bin/cclambda/overlap_LAMPS.c

src/bin/cclambda/projections.c

src/bin/cclambda/pseudoenergy.c

src/bin/cclambda/sort_amps.c

src/bin/cclambda/spinad_amps.c

src/bin/cclambda/status.c

src/bin/cclambda/update.c

src/bin/ccresponse/HXY.c

src/bin/ccresponse/LCX.c

src/bin/ccresponse/LHX1Y1.c

src/bin/ccresponse/LHX1Y2.c

src/bin/ccresponse/LHX2Y2.c

src/bin/ccresponse/X1.c

src/bin/ccresponse/X2.c

src/bin/ccresponse/amp_write.c

src/bin/ccresponse/analyze.c

src/bin/ccresponse/cache.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/ccresponse.c

src/bin/ccresponse/compute_X.c

src/bin/ccresponse/converged.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/lambda_residuals.c

src/bin/ccresponse/linresp.c

src/bin/ccresponse/local.c

src/bin/ccresponse/optrot.c

src/bin/ccresponse/pertbar.c

src/bin/ccresponse/polar.c

src/bin/ccresponse/print_X.c

src/bin/ccresponse/pseudopolar.c

src/bin/ccresponse/save_X.c

src/bin/ccresponse/sort_X.c

src/bin/ccresponse/sort_lamps.c

src/bin/ccresponse/sort_pert.c

src/bin/ccresponse/transpert.c

src/bin/ccresponse/update_X.c

src/bin/ccsort/b_sort.c

src/bin/ccsort/build_B_RHF.c

src/bin/ccsort/build_F_RHF.c

src/bin/ccsort/build_abcd_packed.c

src/bin/ccsort/c_sort.c

src/bin/ccsort/cache.c

src/bin/ccsort/cc_memcheck.c

src/bin/ccsort/ccsort.c

src/bin/ccsort/classify.c

src/bin/ccsort/cphf_B.c

src/bin/ccsort/cphf_F.c

src/bin/ccsort/d_sort.c

src/bin/ccsort/d_spinad.c

src/bin/ccsort/denom.c

src/bin/ccsort/distribute.c

src/bin/ccsort/domain_print.c

src/bin/ccsort/e_sort.c

src/bin/ccsort/e_spinad.c

src/bin/ccsort/f_sort.c

src/bin/ccsort/f_spinad.c

src/bin/ccsort/file_build.c

src/bin/ccsort/file_build_multipass.c

src/bin/ccsort/file_build_presort.c

src/bin/ccsort/fock.c

src/bin/ccsort/fock_build.c

src/bin/ccsort/get_moinfo.c

src/bin/ccsort/get_params.c

src/bin/ccsort/gprgid.c

src/bin/ccsort/idx_error.c

src/bin/ccsort/idx_permute.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/scf_check.c

src/bin/ccsort/sort_oei.c

src/bin/ccsort/sort_pert.c

src/bin/ccsort/sort_tei.c

src/bin/ccsort/transform_two_rhf.c

src/bin/ccsort/transpert.c

src/bin/cctriples/ET_AAA.c

src/bin/cctriples/ET_AAB.c

src/bin/cctriples/ET_ABB.c

src/bin/cctriples/ET_BBB.c

src/bin/cctriples/ET_RHF.c

src/bin/cctriples/ET_RHF_allijk.c

src/bin/cctriples/ET_RHF_noddy.c

src/bin/cctriples/ET_UHF_AAA.c

src/bin/cctriples/ET_UHF_AAA_noddy.c

src/bin/cctriples/ET_UHF_AAB.c

src/bin/cctriples/ET_UHF_AAB_noddy.c

src/bin/cctriples/ET_UHF_ABB.c

src/bin/cctriples/ET_UHF_ABB_noddy.c

src/bin/cctriples/ET_UHF_BBB.c

src/bin/cctriples/ET_UHF_BBB_noddy.c

src/bin/cctriples/cache.c

src/bin/cctriples/count_ijk.c

src/bin/cctriples/get_moinfo.c

src/bin/cctriples/init_3d_array.c

src/bin/cctriples/triples.c

src/bin/cints/CC/cc_bt2.c

src/bin/cints/CC/cc_bt2_thread.c

src/bin/cints/CC/direct_cc.c

src/bin/cints/DFT/bas_comp_functions.c

src/bin/cints/DFT/calc_close_basis.c

src/bin/cints/DFT/calc_close_basis_u.c

src/bin/cints/DFT/calc_den.c

src/bin/cints/DFT/calc_den_fast.c

src/bin/cints/DFT/calc_den_new.c

src/bin/cints/DFT/calc_den_u.c

src/bin/cints/DFT/calc_grad_fast.c

src/bin/cints/DFT/dft_init.c

src/bin/cints/DFT/free_grid_structs.c

src/bin/cints/DFT/functional.c

src/bin/cints/DFT/functional_u.c

src/bin/cints/DFT/grid_init.c

src/bin/cints/DFT/init_close_shell_info.c

src/bin/cints/DFT/init_prun_conc_grid.c

src/bin/cints/DFT/init_prun_prim_atomic_grid.c

src/bin/cints/DFT/init_unf_conc_grid.c

src/bin/cints/DFT/init_unf_prim_atomic_grid.c

src/bin/cints/DFT/lebedev_init.c

src/bin/cints/DFT/pade.c

src/bin/cints/DFT/weighting.c

src/bin/cints/DFT/xc_fock.c

src/bin/cints/DFT/xc_fock_u.c

src/bin/cints/DFT/xc_grad_fock.c

src/bin/cints/Default_Deriv1/deriv1.c

src/bin/cints/Default_Deriv1/deriv1_quartet_data.c

src/bin/cints/Default_Deriv1/enuc_deriv1.c

src/bin/cints/Default_Deriv1/file11.c

src/bin/cints/Default_Deriv1/oe_deriv1.c

src/bin/cints/Default_Deriv1/oe_deriv1_osrr.c

src/bin/cints/Default_Deriv1/rot_inv.c

src/bin/cints/Default_Deriv1/symmetrize_deriv1.c

src/bin/cints/Default_Deriv1/te_deriv1_corr.c

src/bin/cints/Default_Deriv1/te_deriv1_print.c

src/bin/cints/Default_Deriv1/te_deriv1_scf.c

src/bin/cints/Default_Deriv1/te_deriv1_scf_thread.c

src/bin/cints/Default_Deriv1/te_deriv1_scf_thread_symm.c

src/bin/cints/Default_Deriv2/deriv2.c

src/bin/cints/Default_Deriv2/enuc_deriv2.c

src/bin/cints/Default_Deriv2/oe_deriv2.c

src/bin/cints/Default_Deriv2/oe_deriv2_osrr.c

src/bin/cints/Default_Deriv2/symmetrize.c

src/bin/cints/Default_Deriv2/te_deriv2_scf.c

src/bin/cints/Default_Deriv2/te_deriv2_scf_symm.c

src/bin/cints/Default_Ints/oe_ints.c

src/bin/cints/Default_Ints/oe_osrr.c

src/bin/cints/Default_Ints/te_ints.c

src/bin/cints/Fock/fock.c

src/bin/cints/Fock/hash.c

src/bin/cints/Fock/hf_fock.c

src/bin/cints/Fock/hf_fock_thread.c

src/bin/cints/Fock/scf_parsing.c

src/bin/cints/MP2/mp2.c

src/bin/cints/MP2/rmp2_energy.c

src/bin/cints/MP2/rmp2_energy_thread.c

src/bin/cints/MP2R12/mp2r12.c

src/bin/cints/MP2R12/r12_quartet_data.c

src/bin/cints/MP2R12/rmp2r12_energy.c

src/bin/cints/MP2R12/rmp2r12_energy_thread.c

src/bin/cints/OEProp_Ints/angmom_ints.c

src/bin/cints/OEProp_Ints/moment_deriv1.c

src/bin/cints/OEProp_Ints/moment_ints.c

src/bin/cints/OEProp_Ints/oeprop_ints.c

src/bin/cints/R12_Ints/r12_te_ints.c

src/bin/cints/Tools/basisset.c

src/bin/cints/Tools/ccinfo.c

src/bin/cints/Tools/compute_scf_opdm.c

src/bin/cints/Tools/dcr.c

src/bin/cints/Tools/fjt.c

src/bin/cints/Tools/gto.c

src/bin/cints/Tools/int_fjt.c

src/bin/cints/Tools/iwl_tebuf.c

src/bin/cints/Tools/moinfo.c

src/bin/cints/Tools/moinfo_corr.c

src/bin/cints/Tools/molecule.c

src/bin/cints/Tools/norm_quartet.c

src/bin/cints/Tools/prints.c

src/bin/cints/Tools/quartet_data.c

src/bin/cints/Tools/rad_extent.c

src/bin/cints/Tools/read_gen_opdm.c

src/bin/cints/Tools/read_scf_occ_evec.c

src/bin/cints/Tools/read_scf_opdm.c

src/bin/cints/Tools/schwartz.c

src/bin/cints/Tools/shell_block_matrix.c

src/bin/cints/Tools/shell_pairs.c

src/bin/cints/Tools/small_fns.c

src/bin/cints/Tools/symm.c

src/bin/cints/Tools/taylor_fm_eval.c

src/bin/cints/Tools/transform.c

src/bin/cints/Tools/transmat.c

src/bin/cints/check_max_am.c

src/bin/cints/gprgid.c

src/bin/cints/init_globals.c

src/bin/cints/main.c

src/bin/cints/parsing.c

src/bin/cis/Fab.c

src/bin/cis/Fij.c

src/bin/cis/Fkc.c

src/bin/cis/U.c

src/bin/cis/Z.c

src/bin/cis/amp_write.c

src/bin/cis/build_A.c

src/bin/cis/cache.c

src/bin/cis/cis.c

src/bin/cis/d_corr.c

src/bin/cis/david.c

src/bin/cis/denom.c

src/bin/cis/diag.c

src/bin/cis/get_moinfo.c

src/bin/cis/get_params.c

src/bin/cis/lmp2.c

src/bin/cis/local.c

src/bin/cis/mp2.c

src/bin/cis/v.c

src/bin/clag/ci_energy.c

src/bin/clag/clag.c

src/bin/clag/lagcalc.c

src/bin/cphf/build_dipder.c

src/bin/cphf/build_hessian.c

src/bin/cphf/cphf.c

src/bin/cphf/cphf_B.c

src/bin/cphf/cphf_F.c

src/bin/cphf/cphf_X.c

src/bin/cphf/mohess.c

src/bin/cphf/out_of_core.c

src/bin/cphf/polarize.c

src/bin/cphf/setup.c

src/bin/cphf/vibration.c

src/bin/cphf/zval_to_symbol.c

src/bin/cscf/check_rot.c

src/bin/cscf/cleanup.c

src/bin/cscf/cmatsplit.c

src/bin/cscf/cscf.c

src/bin/cscf/dft_inputs.c

src/bin/cscf/diis.c

src/bin/cscf/diis2_uhf.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/orb_mix.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/sortev.c

src/bin/cscf/uhf_iter.c

src/bin/cusp/cache.c

src/bin/cusp/cusp.c

src/bin/cusp/delta.c

src/bin/cusp/local.c

src/bin/cusp/phi.c

src/bin/dboc/lu_decom.cc

src/bin/detcas/cleanup.c

src/bin/detcas/diis.c

src/bin/detcas/f_act.c

src/bin/detcas/get_mo_info.c

src/bin/detcas/gradient.c

src/bin/detcas/hessian.c

src/bin/detcas/ints.c

src/bin/detcas/params.c

src/bin/detcas/read_dens.c

src/bin/detcas/read_lag.c

src/bin/detcas/ref_orbs.c

src/bin/detcas/rotate_orbs.c

src/bin/detcas/setup_io.c

src/bin/detcas/step.c

src/bin/detcas/test_bfgs.c

src/bin/detcas/thetas.c

src/bin/detcasman/detcasman.c

src/bin/detcasman/setup_io.c

src/bin/detci/b2brepl.c

src/bin/detci/calc_d.c

src/bin/detci/calc_hd_block.c

src/bin/detci/calc_pt_block.c

src/bin/detci/check_energy.c

src/bin/detci/eigsort2.c

src/bin/detci/form_ov.c

src/bin/detci/genci.cc

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src/bin/detci/gencic.c

src/bin/detci/get_mo_info.c

src/bin/detci/gprgid.c

src/bin/detci/h0block.c

src/bin/detci/import_vector.c

src/bin/detci/ints.c

src/bin/detci/misc.c

src/bin/detci/og_addr.c

src/bin/detci/olsenupdt.c

src/bin/detci/printing.c

src/bin/detci/s1.c

src/bin/detci/s1v.c

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src/bin/detci/s2v.c

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src/bin/detci/s3_block_bz.c

src/bin/detci/s3v.c

src/bin/detci/sem_test.c

src/bin/detci/set_ciblks.c

src/bin/detci/slater.c

src/bin/detci/ssq.c

src/bin/detci/stringlist.c

src/bin/detci/time.c

src/bin/detci/tpool.c

src/bin/detci/vector.c

src/bin/geom/geom.c

src/bin/geom/gprgid.c

src/bin/geom/read11.c

src/bin/geom/read_geom.c

src/bin/input/atom_num.c

src/bin/input/build_cart2pureang.c

src/bin/input/build_cdsalc.c

src/bin/input/build_so_classes.c

src/bin/input/build_transmat.c

src/bin/input/build_usotao.c

src/bin/input/correlate.c

src/bin/input/count_uniques.c

src/bin/input/find_symmetry.c

src/bin/input/freeze_orbs.c

src/bin/input/functions.c

src/bin/input/globals.c

src/bin/input/gto.c

src/bin/input/init_elem_names.c

src/bin/input/input.c

src/bin/input/io.c

src/bin/input/linalg.c

src/bin/input/oe_osrr.c

src/bin/input/oe_osrr_float.c

src/bin/input/oldcalc.c

src/bin/input/overlap.c

src/bin/input/overlap_float.c

src/bin/input/parsing.c

src/bin/input/projection.c

src/bin/input/read_basis.c

src/bin/input/read_cart.c

src/bin/input/read_charges.c

src/bin/input/read_chkpt.c

src/bin/input/read_geomdat.c

src/bin/input/read_zmat.c

src/bin/input/reorient.c

src/bin/input/sym_operations.c

src/bin/input/write_scf_to_chkpt.c

src/bin/input/write_to_chkpt.c

src/bin/intder/INTDER2000.spec.pdf

src/bin/localize/local.c

src/bin/mocube/delta.c

src/bin/mocube/mocube.c

src/bin/mocube/phi.c

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/cache.c

src/bin/mp2/check_energy.c

src/bin/mp2/deanti.c

src/bin/mp2/dipole.c

src/bin/mp2/energy.c

src/bin/mp2/fold.c

src/bin/mp2/get_moinfo.c

src/bin/mp2/get_params.c

src/bin/mp2/lag.c

src/bin/mp2/mp2.c

src/bin/mp2/opdm.c

src/bin/mp2/priority.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/mp2r12/gprgid.c

src/bin/mp2r12/mp2r12.c

src/bin/mp2r12/mp2r12_energy.c

src/bin/mvo/form_fock_full.c

src/bin/mvo/get_canonical.c

src/bin/mvo/get_mp2nos.c

src/bin/mvo/mvo.c

src/bin/mvo/transform.c

src/bin/oeprop/compute_density.c

src/bin/oeprop/connectivity.c

src/bin/oeprop/get_nmo.c

src/bin/oeprop/get_opdm_lbl.c

src/bin/oeprop/grid.c

src/bin/oeprop/grid_dens_2d.c

src/bin/oeprop/grid_dens_3d.c

src/bin/oeprop/grid_mo.c

src/bin/oeprop/grid_oeprop.c

src/bin/oeprop/grid_unitvec.c

src/bin/oeprop/initialize.c

src/bin/oeprop/main.c

src/bin/oeprop/misc.c

src/bin/oeprop/mprefxyz.c

src/bin/oeprop/oeprop.c

src/bin/oeprop/overlap.c

src/bin/oeprop/parsing.c

src/bin/oeprop/populate.c

src/bin/oeprop/print.c

src/bin/oeprop/print_grid.c

src/bin/oeprop/read_basset.c

src/bin/oeprop/read_density.c

src/bin/oeprop/recursion.c

src/bin/optking/README

src/bin/optking/char_table.c

src/bin/optking/get_optinfo.c

src/bin/optking/misc.c

src/bin/optking/opt_energies.cc

src/bin/optking/zmat_to_intco.c

src/bin/optking/zval_to_symbol.c

src/bin/psi3/gprgid.c

src/bin/psi3/parse_var.c

src/bin/psi3/psi3.c

src/bin/psi3/runcmd.c

src/bin/psiclean/psiclean.c

src/bin/response/build_A_RHF.c

src/bin/response/build_A_ROHF.c

src/bin/response/build_A_UHF.c

src/bin/response/build_B_RHF.c

src/bin/response/cache.c

src/bin/response/get_moinfo.c

src/bin/response/get_params.c

src/bin/response/invert_RPA_RHF.c

src/bin/response/response.c

src/bin/response/trans_mu.c

src/bin/stable/build_A_RHF.c

src/bin/stable/build_A_ROHF.c

src/bin/stable/build_A_UHF.c

src/bin/stable/cache.c

src/bin/stable/diag_A_RHF.c

src/bin/stable/diag_A_ROHF.c

src/bin/stable/diag_A_UHF.c

src/bin/stable/follow_evec_UHF.c

src/bin/stable/get_moinfo.c

src/bin/stable/get_params.c

src/bin/stable/print_evals.c

src/bin/stable/stable.c

src/bin/transqt/backsort.c

src/bin/transqt/cleanup.c

src/bin/transqt/frozen_core.c

src/bin/transqt/semicanonical.c

src/bin/transqt/transform_one.c

src/bin/transqt/transform_two.c

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src/bin/transqt/transform_two_mp2r12a_t.c

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src/bin/transqt/yoshimine.c

src/bin/transqt2/cache.c

src/bin/transqt2/file_build_presort.c

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src/bin/transqt2/idx_error.c

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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/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/cdsalc2cd.c

src/lib/libchkpt/cdsalcpi.c

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/disp_irrep.c

src/lib/libchkpt/e_labeled.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/exist.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/geom.c

src/lib/libchkpt/grad.c

src/lib/libchkpt/ict.c

src/lib/libchkpt/init.c

src/lib/libchkpt/iopen.c

src/lib/libchkpt/irr_labs.c

src/lib/libchkpt/keyword.c

src/lib/libchkpt/label.c

src/lib/libchkpt/lagr.c

src/lib/libchkpt/max_am.c

src/lib/libchkpt/nallatom.c

src/lib/libchkpt/nao.c

src/lib/libchkpt/natom.c

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/override_occ.c

src/lib/libchkpt/phase_check.c

src/lib/libchkpt/prefix.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

src/lib/libchkpt/stype.c

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/add_arr.c

src/lib/libciomr/add_mat.c

src/lib/libciomr/balance.c

src/lib/libciomr/block_alloc.c

src/lib/libciomr/block_matrix.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/flen.c

src/lib/libciomr/flin.c

src/lib/libciomr/fndcor.c

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src/lib/libciomr/get_file_ptr.c

src/lib/libciomr/get_param.c

src/lib/libciomr/hess_elim.c

src/lib/libciomr/i2sec.c

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src/lib/libciomr/init_ptrs.c

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src/lib/libciomr/int_pac.c

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src/lib/libciomr/iomrparam.h.in

src/lib/libciomr/ioopen.c

src/lib/libciomr/libciomr.txt

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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_code

src/lib/libciomr/old_inp.c

src/lib/libciomr/pointers.h

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src/lib/libciomr/print_mat.c

src/lib/libciomr/psi_start.c

src/lib/libciomr/psi_stop.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/testc.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/libdpd/3d_sort.c

src/lib/libdpd/4mat_irrep_print.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/block_matrix.c

src/lib/libdpd/buf4_axpbycz.c

src/lib/libdpd/buf4_axpy.c

src/lib/libdpd/buf4_close.c

src/lib/libdpd/buf4_copy.c

src/lib/libdpd/buf4_dirprd.c

src/lib/libdpd/buf4_dot.c

src/lib/libdpd/buf4_dot_self.c

src/lib/libdpd/buf4_dump.c

src/lib/libdpd/buf4_init.c

src/lib/libdpd/buf4_mat_irrep_close.c

src/lib/libdpd/buf4_mat_irrep_close_block.c

src/lib/libdpd/buf4_mat_irrep_init.c

src/lib/libdpd/buf4_mat_irrep_init_block.c

src/lib/libdpd/buf4_mat_irrep_rd.c

src/lib/libdpd/buf4_mat_irrep_rd_block.c

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src/lib/libdpd/buf4_mat_irrep_row_rd.c

src/lib/libdpd/buf4_mat_irrep_row_wrt.c

src/lib/libdpd/buf4_mat_irrep_row_zero.c

src/lib/libdpd/buf4_mat_irrep_shift13.c

src/lib/libdpd/buf4_mat_irrep_shift31.c

src/lib/libdpd/buf4_mat_irrep_wrt.c

src/lib/libdpd/buf4_mat_irrep_wrt_block.c

src/lib/libdpd/buf4_print.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_symm.c

src/lib/libdpd/buf4_symm2.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/libdpd/close.c

src/lib/libdpd/contract222.c

src/lib/libdpd/contract244.c

src/lib/libdpd/contract422.c

src/lib/libdpd/contract424.c

src/lib/libdpd/contract442.c

src/lib/libdpd/contract444.c

src/lib/libdpd/dot13.c

src/lib/libdpd/dot14.c

src/lib/libdpd/dot23.c

src/lib/libdpd/dot24.c

src/lib/libdpd/error.c

src/lib/libdpd/file2_axpbycz.c

src/lib/libdpd/file2_axpy.c

src/lib/libdpd/file2_cache.c

src/lib/libdpd/file2_close.c

src/lib/libdpd/file2_copy.c

src/lib/libdpd/file2_dirprd.c

src/lib/libdpd/file2_dot.c

src/lib/libdpd/file2_dot_self.c

src/lib/libdpd/file2_init.c

src/lib/libdpd/file2_mat_close.c

src/lib/libdpd/file2_mat_init.c

src/lib/libdpd/file2_mat_print.c

src/lib/libdpd/file2_mat_rd.c

src/lib/libdpd/file2_mat_wrt.c

src/lib/libdpd/file2_print.c

src/lib/libdpd/file2_scm.c

src/lib/libdpd/file2_trace.c

src/lib/libdpd/file4_cache.c

src/lib/libdpd/file4_close.c

src/lib/libdpd/file4_init.c

src/lib/libdpd/file4_init_nocache.c

src/lib/libdpd/file4_mat_irrep_close.c

src/lib/libdpd/file4_mat_irrep_init.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_close.c

src/lib/libdpd/file4_mat_irrep_row_init.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_row_zero.c

src/lib/libdpd/file4_mat_irrep_wrt.c

src/lib/libdpd/file4_mat_irrep_wrt_block.c

src/lib/libdpd/file4_print.c

src/lib/libdpd/init.c

src/lib/libdpd/memfree.c

src/lib/libdpd/set_default.c

src/lib/libdpd/trace42_13.c

src/lib/libdpd/trans4_close.c

src/lib/libdpd/trans4_init.c

src/lib/libdpd/trans4_mat_irrep_close.c

src/lib/libdpd/trans4_mat_irrep_init.c

src/lib/libdpd/trans4_mat_irrep_rd.c

src/lib/libdpd/trans4_mat_irrep_shift13.c

src/lib/libdpd/trans4_mat_irrep_shift31.c

src/lib/libdpd/trans4_mat_irrep_wrt.c

src/lib/libipv1/ip_alloc.c

src/lib/libipv1/ip_cwk.c

src/lib/libipv1/ip_data.c

src/lib/libipv1/ip_error.c

src/lib/libipv1/ip_karray.c

src/lib/libipv1/ip_print.c

src/lib/libipv1/ip_read.c

src/lib/libiwl/buf_close.c

src/lib/libiwl/buf_fetch.c

src/lib/libiwl/buf_flush.c

src/lib/libiwl/buf_init.c

src/lib/libiwl/buf_put.c

src/lib/libiwl/buf_rd.c

src/lib/libiwl/buf_rd_all.c

src/lib/libiwl/buf_rd_all_act.c

src/lib/libiwl/buf_rd_all_mp2r12a.c

src/lib/libiwl/buf_rd_arr.c

src/lib/libiwl/buf_rd_arr2.c

src/lib/libiwl/buf_toend.c

src/lib/libiwl/buf_wrt.c

src/lib/libiwl/buf_wrt_all.c

src/lib/libiwl/buf_wrt_arr.c

src/lib/libiwl/buf_wrt_arr2.c

src/lib/libiwl/buf_wrt_arr_SI.c

src/lib/libiwl/buf_wrt_arr_SI_nocut.c

src/lib/libiwl/buf_wrt_mat.c

src/lib/libiwl/buf_wrt_mp2.c

src/lib/libiwl/buf_wrt_mp2r12a.c

src/lib/libiwl/buf_wrt_val.c

src/lib/libiwl/buf_wrt_val_SI.c

src/lib/libiwl/rdone.c

src/lib/libiwl/rdtwo.c

src/lib/libiwl/sortbuf.c

src/lib/libiwl/wrtone.c

src/lib/libiwl/wrttwo.c

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_entry_end.c

src/lib/libpsio/get_filename.c

src/lib/libpsio/get_global_address.c

src/lib/libpsio/get_length.c

src/lib/libpsio/get_numvols.c

src/lib/libpsio/get_volpath.c

src/lib/libpsio/init.c

src/lib/libpsio/open.c

src/lib/libpsio/open_check.c

src/lib/libpsio/read.c

src/lib/libpsio/read_entry.c

src/lib/libpsio/rw.c

src/lib/libpsio/tocclean.c

src/lib/libpsio/tocdel.c

src/lib/libpsio/toclast.c

src/lib/libpsio/toclen.c

src/lib/libpsio/tocprint.c

src/lib/libpsio/tocread.c

src/lib/libpsio/tocscan.c

src/lib/libpsio/tocwrite.c

src/lib/libpsio/volseek.c

src/lib/libpsio/write.c

src/lib/libpsio/write_entry.c

src/lib/libqt/3d_array.c

src/lib/libqt/blas_intfc.c

src/lib/libqt/cc_excited.c

src/lib/libqt/cc_wfn.c

src/lib/libqt/ci_wfn.c

src/lib/libqt/david.c

src/lib/libqt/dirprd_block.c

src/lib/libqt/dot_block.c

src/lib/libqt/eri.c

src/lib/libqt/fill_sym_matrix.c

src/lib/libqt/filter.c

src/lib/libqt/get_frzpi.c

src/lib/libqt/invert.c

src/lib/libqt/lapack_intfc.c

src/lib/libqt/libqt.txt

src/lib/libqt/mat_in.c

src/lib/libqt/mat_print.c

src/lib/libqt/newmm_rking.c

src/lib/libqt/normalize.c

src/lib/libqt/pople.c

src/lib/libqt/probabil.c

src/lib/libqt/ras_set.c

src/lib/libqt/reorder_qt.c

src/lib/libqt/rootfind.c

src/lib/libqt/schmidt.c

src/lib/libqt/schmidt_add.c

src/lib/libqt/slaterdset.c

src/lib/libqt/solve_pep.c

src/lib/libqt/sort.c

src/lib/libqt/timer.c

src/util/psi2molden/psi2molden.c

src/util/tocprint/cc2unit.c

src/util/tocprint/tocprint.c

tests/cints-d1eri/test.h2.pl

tests/cis-sp/cis-sp.test.pl

tests/cisd-opt-numer/cisd-opt-numer.test.pl

tests/cisd-sp/cisd-sp.test.pl

tests/dboc-rcisd1/dboc-rcisd1.test.pl

tests/dboc-rhf1/dboc-rhf1.test.pl

tests/dboc-rocisd1/dboc-rocisd1.test.pl

tests/dboc-rohf1/dboc-rohf1.test.pl

tests/dboc-uhf1/dboc-uhf1.test.pl

tests/extrema-deloc/extrema-deloc.pl.in

tests/extrema-deloc/extrema-deloc.test.pl

tests/extrema-zmat/extrema-zmat.pl.in

tests/extrema-zmat/extrema-zmat.test.pl

tests/mp2-direct-sp/mp2-direct-sp.test.pl

tests/mp2-oeprop/mp2-oeprop.test.pl

tests/mp2-opt-numer/mp2-opt-numer.test.pl

tests/mp2-sp/mp2-sp.test.pl

tests/mp2r12-sp1/mp2r12-sp1.test.pl

tests/psi_start/psi_start.test.pl

tests/rhf-stab/rhf-stab.test.pl

tests/rohf-stab/rohf-stab.test.pl

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

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

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

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

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

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

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

tests/scf-opt/scf-opt.test.pl

tests/scf-opt10/scf-opt10.test.pl

tests/scf-opt11/scf-opt11.test.pl

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

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

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

tests/scf-opt3/scf-opt3.test.pl

tests/scf-opt4/scf-opt4.test.pl

tests/scf-opt5/scf-opt5.test.pl

tests/scf-opt6/scf-opt6.test.pl

tests/scf-opt7/scf-opt7.test.pl

tests/scf-opt9/scf-opt9.test.pl

tests/scf-polar/scf-polar.test.pl

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

tests/uhf-stab-follow/uhf-stab-follow.test.pl

tests/uhf-stab/uhf-stab.test.pl

files modified:
INSTALL

Makefile.in

README

configure

configure.ac

debian/TODO

debian/changelog

debian/control

debian/patches/00list

debian/patches/01_DESTDIR.dpatch

debian/patches/07_464867_move_executables.dpatch

debian/rules

doc/MakeRules.in

doc/MakeVars.in

doc/Makefile.in

doc/installation/installation.tex

doc/progman/Makefile.in

doc/progman/checkpointfile.tex

doc/progman/fundamental_psi.tex

doc/progman/history.tex

doc/progman/io.tex

doc/progman/io_new.tex

doc/progman/ip.tex

doc/progman/progman.tex

doc/progman/special-considerations.tex

doc/progman/style.tex

doc/progman/svn.eps.in

doc/progman/svn.tex

doc/reference.tex

doc/userman/Makefile.in

doc/userman/cc.tex

doc/userman/detci.tex

doc/userman/input.tex

doc/userman/introduction.tex

doc/userman/methods.tex

doc/userman/opt.tex

include/Makefile.in

include/ccfiles.h

include/chkpt_params.h.in

include/masses.h

include/physconst.h

include/psiconfig.h.in

include/psifiles.h

include/psitypes.h

include/rgb.h

include/symmetry.h

include/vdw_radii.h

lib/Makefile.in

lib/pbasis.dat

lib/psi.dat

src/Makefile.in

src/bin/MakeRules.in

src/bin/MakeVars.in

src/bin/Makefile.in

src/bin/ccdensity/Frozen.h

src/bin/ccdensity/MOInfo.h

src/bin/ccdensity/Makefile.in

src/bin/ccdensity/Params.h

src/bin/ccdensity/ael.c

src/bin/ccdensity/globals.h

src/bin/ccdensity/x_Gijab_ROHF.c

src/bin/ccenergy/Local.h

src/bin/ccenergy/MOInfo.h

src/bin/ccenergy/Makefile.in

src/bin/ccenergy/Params.h

src/bin/ccenergy/globals.h

src/bin/cceom/Local.h

src/bin/cceom/MOInfo.h

src/bin/cceom/Makefile.in

src/bin/cceom/Params.h

src/bin/cceom/globals.h

src/bin/cchbar/MOInfo.h

src/bin/cchbar/Makefile.in

src/bin/cchbar/Params.h

src/bin/cchbar/globals.h

src/bin/cclambda/Local.h

src/bin/cclambda/MOInfo.h

src/bin/cclambda/Makefile.in

src/bin/cclambda/Params.h

src/bin/cclambda/globals.h

src/bin/ccresponse/Local.h

src/bin/ccresponse/MOInfo.h

src/bin/ccresponse/Makefile.in

src/bin/ccresponse/Params.h

src/bin/ccresponse/globals.h

src/bin/ccsort/Local.h

src/bin/ccsort/MOInfo.h

src/bin/ccsort/Makefile.in

src/bin/ccsort/Params.h

src/bin/ccsort/globals.h

src/bin/cctriples/MOInfo.h

src/bin/cctriples/Makefile.in

src/bin/cctriples/Params.h

src/bin/cctriples/globals.h

src/bin/cints/CC/cc.h

src/bin/cints/CC/cc_bt2_thread_symm.cc

src/bin/cints/DFT/SG1.h

src/bin/cints/DFT/bas_comp_functions.h

src/bin/cints/DFT/bragg.h

src/bin/cints/DFT/calc_close_basis.h

src/bin/cints/DFT/calc_close_basis_u.h

src/bin/cints/DFT/calc_den.h

src/bin/cints/DFT/calc_den_fast.h

src/bin/cints/DFT/calc_den_new.h

src/bin/cints/DFT/calc_den_u.h

src/bin/cints/DFT/calc_grad_fast.h

src/bin/cints/DFT/dft_init.h

src/bin/cints/DFT/free_grid_structs.h

src/bin/cints/DFT/functional.h

src/bin/cints/DFT/functional_u.h

src/bin/cints/DFT/grid_init.h

src/bin/cints/DFT/grid_init.old

src/bin/cints/DFT/grid_init.old2

src/bin/cints/DFT/init_close_shell_info.h

src/bin/cints/DFT/init_prun_conc_grid.h

src/bin/cints/DFT/init_prun_prim_atomic_grid.h

src/bin/cints/DFT/init_unf_conc_grid.h

src/bin/cints/DFT/init_unf_prim_atomic_grid.h

src/bin/cints/DFT/lebedev_init.h

src/bin/cints/DFT/pade.h

src/bin/cints/DFT/weighting.h

src/bin/cints/DFT/xc_fock.h

src/bin/cints/DFT/xc_fock_u.h

src/bin/cints/DFT/xc_grad_fock.h

src/bin/cints/Default_Deriv1/deriv1.h

src/bin/cints/Default_Deriv1/deriv1_quartet_data.h

src/bin/cints/Default_Deriv1/enuc_deriv1.h

src/bin/cints/Default_Deriv1/file11.h

src/bin/cints/Default_Deriv1/oe_deriv1.h

src/bin/cints/Default_Deriv1/oe_deriv1_ints.cc

src/bin/cints/Default_Deriv1/oe_deriv1_osrr.h

src/bin/cints/Default_Deriv1/rot_inv.h

src/bin/cints/Default_Deriv1/symmetrize_deriv1.h

src/bin/cints/Default_Deriv1/te_deriv1_corr.h

src/bin/cints/Default_Deriv1/te_deriv1_ints.cc

src/bin/cints/Default_Deriv1/te_deriv1_scf.h

src/bin/cints/Default_Deriv2/enuc_deriv2.h

src/bin/cints/Default_Deriv2/oe_deriv2.h

src/bin/cints/Default_Deriv2/oe_deriv2_osrr.h

src/bin/cints/Default_Deriv2/symmetrize.h

src/bin/cints/Default_Deriv2/te_deriv2_scf.h

src/bin/cints/Default_Ints/oe_ints.h

src/bin/cints/Default_Ints/oe_osrr.h

src/bin/cints/Default_Ints/te_ints.h

src/bin/cints/Fock/fock.h

src/bin/cints/Fock/hash.h

src/bin/cints/Fock/hf_fock.h

src/bin/cints/Fock/scf_parsing.h

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/MP2/mp2.h

src/bin/cints/MP2/rmp2_energy.h

src/bin/cints/MP2R12/mp2r12.h

src/bin/cints/MP2R12/r12_quartet_data.h

src/bin/cints/MP2R12/rmp2r12_energy.h

src/bin/cints/Makefile.in

src/bin/cints/OEProp_Ints/angmom_ints.h

src/bin/cints/OEProp_Ints/moment_deriv1.h

src/bin/cints/OEProp_Ints/moment_ints.h

src/bin/cints/OEProp_Ints/oeprop_ints.h

src/bin/cints/R12_Ints/r12_te_ints.h

src/bin/cints/Tools/basisset.h

src/bin/cints/Tools/ccinfo.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/compute_scf_opdm.h

src/bin/cints/Tools/dcr.h

src/bin/cints/Tools/fjt.h

src/bin/cints/Tools/gto.h

src/bin/cints/Tools/int_fjt.h

src/bin/cints/Tools/iwl_tebuf.h

src/bin/cints/Tools/moinfo.h

src/bin/cints/Tools/moinfo_corr.h

src/bin/cints/Tools/molecule.h

src/bin/cints/Tools/norm_quartet.h

src/bin/cints/Tools/prints.h

src/bin/cints/Tools/quartet_data.h

src/bin/cints/Tools/quartet_permutations.cc

src/bin/cints/Tools/quartet_permutations.h

src/bin/cints/Tools/rad_extent.h

src/bin/cints/Tools/read_gen_opdm.h

src/bin/cints/Tools/read_scf_occ_evec.h

src/bin/cints/Tools/read_scf_opdm.h

src/bin/cints/Tools/schwartz.h

src/bin/cints/Tools/shell_block_matrix.h

src/bin/cints/Tools/shell_pairs.h

src/bin/cints/Tools/small_fns.h

src/bin/cints/Tools/symm.h

src/bin/cints/Tools/taylor_fm_eval.h

src/bin/cints/Tools/transform.h

src/bin/cints/Tools/transmat.h

src/bin/cints/data_structs.h

src/bin/cints/defines.h

src/bin/cints/global.h

src/bin/cints/parsing.h

src/bin/cints/static.h

src/bin/cis/Local.h

src/bin/cis/MOInfo.h

src/bin/cis/Makefile.in

src/bin/cis/Params.h

src/bin/cis/globals.h

src/bin/clag/Makefile.in

src/bin/clag/clag.h

src/bin/cphf/Makefile.in

src/bin/cphf/globals.h

src/bin/cscf/Makefile.in

src/bin/cscf/common.h

src/bin/cscf/cscf.1

src/bin/cscf/includes.h

src/bin/cusp/Makefile.in

src/bin/dboc/Makefile.in

src/bin/dboc/ci_overlap.cc

src/bin/dboc/ci_overlap.h

src/bin/dboc/dboc.1

src/bin/dboc/dboc.cc

src/bin/dboc/defines.h

src/bin/dboc/dets.h

src/bin/dboc/float.h

src/bin/dboc/geom.cc

src/bin/dboc/hfwfn.cc

src/bin/dboc/hfwfn.h

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.cc

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/rhfwfn.h

src/bin/dboc/roci.cc

src/bin/dboc/rohf.cc

src/bin/dboc/stringblocks.cc

src/bin/dboc/stringblocks.h

src/bin/dboc/uhf.cc

src/bin/detcas/Makefile.in

src/bin/detcas/calcinfo.h

src/bin/detcas/detcas.cc

src/bin/detcas/globaldefs.h

src/bin/detcas/globals.h

src/bin/detcas/indpairs.cc

src/bin/detcas/indpairs.h

src/bin/detcas/params.h

src/bin/detcas/setup_io.h

src/bin/detcasman/Makefile.in

src/bin/detcasman/globals.h

src/bin/detcasman/setup_io.h

src/bin/detci/Makefile.in

src/bin/detci/ci_tol.h

src/bin/detci/civect.cc

src/bin/detci/civect.h

src/bin/detci/datafiles/timings

src/bin/detci/detci.1

src/bin/detci/detci.cc

src/bin/detci/globals.h

src/bin/detci/graphset.cc

src/bin/detci/mitrush_iter.cc

src/bin/detci/mpn.cc

src/bin/detci/odometer.cc

src/bin/detci/odometer.h

src/bin/detci/oldcode/block_xy.c

src/bin/detci/oldcode/s3_block_vect.c

src/bin/detci/oldcode/s3_vector.c

src/bin/detci/olsengraph.cc

src/bin/detci/opdm.cc

src/bin/detci/params.cc

src/bin/detci/sem.cc

src/bin/detci/sigma.cc

src/bin/detci/slaterd.cc

src/bin/detci/slaterd.h

src/bin/detci/structs.h

src/bin/detci/tpdm.cc

src/bin/detci/tpool.h

src/bin/extrema/Coord_Base/coord_base.cc

src/bin/extrema/Coord_Base/coord_base.h

src/bin/extrema/Coord_Base/coord_base_carts.cc

src/bin/extrema/Coord_Base/coord_base_io.cc

src/bin/extrema/Deloc/bondl.h

src/bin/extrema/Deloc/deloc.cc

src/bin/extrema/Deloc/deloc.h

src/bin/extrema/Deloc/deloc_symm.cc

src/bin/extrema/Internals/internals.cc

src/bin/extrema/Internals/internals.h

src/bin/extrema/Internals/internals_B.cc

src/bin/extrema/Internals/simple.h

src/bin/extrema/Makefile.in

src/bin/extrema/Math_Tools/char_table.cc

src/bin/extrema/Math_Tools/math_tools.cc

src/bin/extrema/Math_Tools/math_tools.h

src/bin/extrema/Math_Tools/symmetry.cc

src/bin/extrema/Zmat/zmat.cc

src/bin/extrema/Zmat/zmat.h

src/bin/extrema/Zmat/zmat_transform.cc

src/bin/extrema/defines.h

src/bin/extrema/extrema.cc

src/bin/extrema/extrema.h

src/bin/extrema/inline.h

src/bin/extrema/small_functions.cc

src/bin/geom/Makefile.in

src/bin/giao/Makefile.in

src/bin/giao/giao.cc

src/bin/input/Makefile.in

src/bin/input/defines.h

src/bin/input/float.h

src/bin/input/global.h

src/bin/input/input.h

src/bin/input/linalg.h

src/bin/intder/3dmatrix.cc

src/bin/intder/3dmatrix.h

src/bin/intder/Makefile.in

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.cc

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/transform.cc

src/bin/intder/transform.h

src/bin/localize/Makefile.in

src/bin/mocube/Makefile.in

src/bin/mocube/mocube.h

src/bin/mp2/Makefile.in

src/bin/mp2/globals.h

src/bin/mp2/moinfo.h

src/bin/mp2/params.h

src/bin/mp2r12/MOInfo.h

src/bin/mp2r12/Makefile.in

src/bin/mp2r12/Params.h

src/bin/mp2r12/defines.h

src/bin/mp2r12/globals.h

src/bin/mvo/MOInfo.h

src/bin/mvo/Makefile.in

src/bin/mvo/globals.h

src/bin/mvo/gprgid.c

src/bin/mvo/params.h

src/bin/oeprop/Makefile.in

src/bin/oeprop/globals.h

src/bin/oeprop/includes.h

src/bin/oeprop/prototypes.h

src/bin/optking/Makefile.in

src/bin/optking/bend.h

src/bin/optking/bond_lengths.h

src/bin/optking/cartesians.cc

src/bin/optking/cartesians.h

src/bin/optking/compute_B.cc

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/disp_freq_energy_cart.cc

src/bin/optking/disp_freq_grad_cart.cc

src/bin/optking/disp_user.cc

src/bin/optking/empirical_H.cc

src/bin/optking/energy_save.cc

src/bin/optking/freq_energy_cart.cc

src/bin/optking/freq_grad.cc

src/bin/optking/freq_grad_cart.cc

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/internals.h

src/bin/optking/irrep.cc

src/bin/optking/lin_bend.h

src/bin/optking/make_disp.cc

src/bin/optking/make_disp_cart.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/out_of_plane.h

src/bin/optking/print_zmat.cc

src/bin/optking/read_constraints.cc

src/bin/optking/salc.cc

src/bin/optking/salc.h

src/bin/optking/stretch.h

src/bin/optking/torsion.h

src/bin/psi3/Makefile.in

src/bin/psiclean/Makefile.in

src/bin/response/MOInfo.h

src/bin/response/Makefile.in

src/bin/response/Params.h

src/bin/response/globals.h

src/bin/stable/MOInfo.h

src/bin/stable/Makefile.in

src/bin/stable/Params.h

src/bin/stable/globals.h

src/bin/transqt/MOInfo.h

src/bin/transqt/Makefile.in

src/bin/transqt/Params.h

src/bin/transqt/backsort.h

src/bin/transqt/globals.h

src/bin/transqt/gprgid.c

src/bin/transqt/yoshimine.h

src/bin/transqt2/MOInfo.h

src/bin/transqt2/Makefile.in

src/bin/transqt2/Params.h

src/bin/transqt2/globals.h

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/combinate.cc

src/lib/libbasis/combinate.h

src/lib/libbasis/gnorm.cc

src/lib/libbasis/gnorm.h

src/lib/libbasis/osrecur.cc

src/lib/libbasis/osrecur.h

src/lib/libbasis/overlap.cc

src/lib/libbasis/overlap.h

src/lib/libbasis/rotation.cc

src/lib/libbasis/rotation.h

src/lib/libbasis/shell.cc

src/lib/libbasis/shell.h

src/lib/libchkpt/Makefile.in

src/lib/libchkpt/chkpt.h

src/lib/libciomr/Makefile.in

src/lib/libciomr/libciomr.h

src/lib/libderiv/Makefile.in

src/lib/libderiv/build_libderiv.c

src/lib/libderiv/build_libderiv.h

src/lib/libderiv/emit_d1hrr_build.c

src/lib/libderiv/emit_d1hrr_build_macro.c

src/lib/libderiv/emit_deriv12_managers.c

src/lib/libderiv/emit_deriv1_managers.c

src/lib/libderiv/emit_deriv_build.c

src/lib/libderiv/emit_deriv_build_macro.c

src/lib/libderiv/mem_man.c

src/lib/libderiv/mem_man.h

src/lib/libdpd/Makefile.in

src/lib/libdpd/dpd.gbl

src/lib/libdpd/dpd.h

src/lib/libint/Makefile.in

src/lib/libint/build_libint.c

src/lib/libint/build_libint.h

src/lib/libint/constants.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/mem_man.c

src/lib/libint/mem_man.h

src/lib/libint/vrr_build.c

src/lib/libipv1/Makefile.in

src/lib/libipv1/ip_alloc.gbl

src/lib/libipv1/ip_alloc.lcl

src/lib/libipv1/ip_cwk.gbl

src/lib/libipv1/ip_cwk.lcl

src/lib/libipv1/ip_data.gbl

src/lib/libipv1/ip_data.lcl

src/lib/libipv1/ip_error.gbl

src/lib/libipv1/ip_error.h

src/lib/libipv1/ip_error.lcl

src/lib/libipv1/ip_global.h

src/lib/libipv1/ip_karray.gbl

src/lib/libipv1/ip_karray.lcl

src/lib/libipv1/ip_lib.h

src/lib/libipv1/ip_print.gbl

src/lib/libipv1/ip_print.lcl

src/lib/libipv1/ip_read.gbl

src/lib/libipv1/ip_read.lcl

src/lib/libipv1/ip_types.h

src/lib/libipv1/scan.gbl

src/lib/libipv1/scan.l

src/lib/libipv1/scan.lcl

src/lib/libipv1/tmpl.h

src/lib/libipv1/y.tab.gbl

src/lib/libipv1/y.tab.lcl

src/lib/libiwl/Makefile.in

src/lib/libiwl/iwl.h

src/lib/libpsio/Makefile.in

src/lib/libpsio/libpsio.html

src/lib/libpsio/psio.h

src/lib/libqt/Makefile.in

src/lib/libqt/qt.h

src/lib/libqt/slaterdset.h

src/lib/libr12/Makefile.in

src/lib/libr12/build_libr12.c

src/lib/libr12/build_libr12.h

src/lib/libr12/emit_gr_order.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/mem_man.c

src/lib/libr12/mem_man.h

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

tests/INDEX

tests/MakeRules.in

tests/Makefile.in

tests/casscf-fzc-sp/output.ref

tests/casscf-sa-sp/output.ref

tests/casscf-sp/output.ref

tests/cc1/file11.ref

tests/cc1/input.dat

tests/cc1/output.ref

tests/cc10/output.ref

tests/cc11/output.ref

tests/cc12/output.ref

tests/cc13/file11.ref

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tests/cc14/file11.ref

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tests/cc9/output.ref

tests/cis-sp/input.dat

tests/cis-sp/output.ref

tests/cisd-opt-numer/file11.ref

tests/cisd-opt-numer/output.ref

tests/cisd-sp/output.ref

tests/dboc-rcisd1/output.ref

tests/dboc-rhf1/output.ref

tests/dboc-rocisd1/output.ref

tests/dboc-rohf1/output.ref

tests/dboc-uhf1/output.ref

tests/extrema-deloc/Makefile.in

tests/extrema-deloc/file11.ref

tests/extrema-deloc/input.dat

tests/extrema-deloc/output.ref

tests/extrema-zmat/Makefile.in

tests/extrema-zmat/file11.ref

tests/extrema-zmat/input.dat

tests/extrema-zmat/output.ref

tests/fci-dipole/input.dat

tests/fci-dipole/output.ref

tests/fci-h2o/input.dat

tests/fci-h2o/output.ref

tests/fci-trans/input.dat

tests/fci-trans/output.ref

tests/mp2-direct-sp/output.ref

tests/mp2-oeprop/output.ref

tests/mp2-opt-numer/file11.ref

tests/mp2-opt-numer/output.ref

tests/mp2-opt/file11.ref

tests/mp2-opt/output.ref

tests/mp2-scs/input.dat

tests/mp2-scs/output.ref

tests/mp2-sp/output.ref

tests/mp2r12-sp1/output.ref

tests/psitest.pl

tests/rasscf-sp/output.ref

tests/rhf-lindep1/output.ref

tests/rhf-oeprop/output.ref

tests/rhf-stab/output.ref

tests/rohf-lindep1/output.ref

tests/rohf-stab/output.ref

tests/scf-fc-numer/file11.ref

tests/scf-fc-numer/output.ref

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

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

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

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

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

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

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

tests/scf-freq/output.ref

tests/scf-opt-numer/file11.ref

tests/scf-opt-numer/output.ref

tests/scf-opt/file11.ref

tests/scf-opt/output.ref

tests/scf-opt10/file11.ref

tests/scf-opt10/output.ref

tests/scf-opt11/file11.ref

tests/scf-opt11/output.ref

tests/scf-opt12/file11.ref

tests/scf-opt12/output.ref

tests/scf-opt2-numer/file11.ref

tests/scf-opt2-numer/output.ref

tests/scf-opt2/file11.ref

tests/scf-opt2/output.ref

tests/scf-opt3/file11.ref

tests/scf-opt3/output.ref

tests/scf-opt4/file11.ref

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tests/scf-opt5/output.ref

tests/scf-opt6/file11.ref

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tests/scf-opt7/file11.ref

tests/scf-opt7/output.ref

tests/scf-opt9/file11.ref

tests/scf-opt9/output.ref

tests/scf-polar/output.ref

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

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

tests/uhf-lindep1/output.ref

tests/uhf-stab/output.ref

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added added

removed removed

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

1

1

psi: (

2

2

label = "DZ RHF Frequencies by Energies 5-pt"

3

memory = (50.0 MB)

3

memory = (500.0 MB)

4

4

jobtype = freq

5

5

dertype = none

6

6

wfn = scf

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